Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Monocrotophos CONF14 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0229,.3305,.2961;-.6056,.0119,-.4109;-2.7758,1.0684,-.8859;-2.8015,-1.0383,.4209;-1.9152,1.0313,1.5897;3.351,-.4605,1.2991;3.9845,.332,-.7082;.567,-.3372,.2313;1.6692,.2238,-.2717;.4364,-1.345,1.3159;3.0507,-.0114,.1909;-2.3593,2.3734,-1.318;-2.9505,-1.9634,-.6668;5.398,.2087,-.4487;1.5488,.9006,-1.1104;1.3986,-1.761,1.591;-.2099,-2.1623,.9925;-.006,-.9061,2.2124;3.6931,.6958,-1.601;-1.3963,2.3238,-1.825;-2.2959,3.0654,-.4788;-3.1134,2.7268,-2.015;-1.9876,-2.2216,-1.1061;-3.6062,-1.5564,-1.4351;-3.4007,-2.8601,-.251;5.6626,-.7994,-.1325;5.7373,.9082,.3167;5.9362,.4255,-1.3662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245984/Gau-3322849.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245984/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CONF1 #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 Monocrotophos CONF14 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 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6156 1.5838 1.5796 1.4752 1.3818 1.4364 1.4357 1.2329 1.341 1.4424 1.0071 1.3352 1.4863 1.4758 1.0844 1.0837 1.091 1.0918 1.0894 1.0895 1.086 1.0895 1.0889 1.0861 1.0891 1.091 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.5049 107.2244 114.4156 103.2033 117.8928 112.2296 126.2186 120.6593 123.3416 122.6763 119.0342 118.2888 114.7873 115.843 129.2283 125.9938 117.5157 116.4785 111.5593 110.1054 111.2365 108.2743 107.7969 107.7298 121.7543 124.6032 113.6342 110.787 111.2391 106.6977 109.6276 109.2669 109.1523 111.4979 110.8698 106.5543 109.6517 108.9655 109.2171 111.6793 112.0965 108.465 108.3126 108.0494 108.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 163.4179 -89.0828 36.0669 -69.2376 -179.8989 55.7786 -48.3522 57.2405 -174.8086 -139.688 44.2303 69.9948 -52.2144 -171.1661 53.3915 -69.0875 172.1735 -0.2515 178.7509 -179.9348 -0.9324 53.798 -67.9586 172.762 -126.5164 111.7269 -7.5525 -177.7602 0.9327 -2.3138 176.3791 164.9125 44.6698 -74.6819 -10.494 -130.7367 109.9117 -20.353 160.6775 160.942 -18.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1109.3360196831 28 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= 400 RedAO= T EigKep= 2.87D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 33 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00140 0.00268 0.00520 0.00786 0.01046 0.01511 0.01954 0.02085 0.02185 0.02432 0.02663 0.02755 0.03476 0.05186 0.07012 0.07409 0.07509 0.07748 0.10255 0.10307 0.10719 0.10765 0.12980 0.13563 0.14039 0.15140 0.15507 0.15768 0.15912 0.15942 0.15988 0.16013 0.16028 0.16040 0.16089 0.16139 0.16386 0.16796 0.17289 0.17924 0.20065 0.21534 0.22827 0.23462 0.23524 0.24495 0.25673 0.29059 0.30528 0.33710 0.34419 0.34578 0.34762 0.34851 0.34889 0.34913 0.34963 0.35054 0.35253 0.35279 0.35381 0.35404 0.35668 0.37581 0.39388 0.39741 0.40752 0.46614 0.47752 0.48960 0.51701 0.52799 0.56212 0.59339 0.74083 0.84756 0.93784 -3.31140392e-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 3.06150 3.00159 2.99862 2.80664 2.65846 2.75864 2.75954 2.35625 2.55231 2.75074 1.90829 2.52867 2.81093 2.79370 2.04926 2.05159 2.06631 2.07000 2.06056 2.06099 2.05440 2.06034 2.05989 2.05464 2.06459 2.06471 2.05697 1.76124 1.88286 1.98646 1.80207 2.06106 1.94968 2.17809 2.12313 2.13195 2.13074 2.07874 2.07365 2.00163 1.99584 2.28428 2.20288 2.04061 2.03965 1.93541 1.90767 1.92403 1.92158 1.89804 1.87620 2.11265 2.17913 1.99139 1.91287 1.92085 1.84275 1.93363 1.92705 1.92466 1.92056 1.91168 1.84300 1.93330 1.92440 1.92890 1.93710 1.93659 1.89287 1.89203 1.90212 1.90263 2.92797 -1.47188 0.70206 -1.09177 -3.03795 1.08436 -0.88160 0.97332 -3.07742 -2.13764 1.05516 1.13987 -0.99080 -3.06771 0.91049 -1.21880 2.98707 -0.00439 3.13142 -3.13476 0.00105 1.05976 -1.04513 -3.13444 -2.09303 2.08527 -0.00404 -3.08112 0.04953 -0.00124 3.12941 2.94454 0.82292 -1.23567 -0.13550 -2.25712 1.96748 -0.06992 3.07771 3.08261 -0.05294 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00008 0.00007 0.00008 0.00004 0.00007 0.00004 0.00001 -0.00001 0.00001 0.00016 0.00019 0.00014 0.00014 0.00015 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00007 -0.00012 0.00006 0.00005 0.00006 0.00016 0.00015 0.00016 0.00001 -0.00002 -0.00003 -0.00006 -0.00014 -0.00017 -0.00014 -0.00009 -0.00013 -0.00010 -0.00042 -0.00037 -0.00040 -0.00034 -0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00011 -0.00009 -0.00011 0.00009 0.00011 0.00007 0.00007 0.00007 0.00026 0.00026 0.00026 -0.00002 0.00003 -0.00006 -0.00002 0.00016 0.00016 0.00016 0.00021 0.00021 0.00021 0.00006 0.00005 0.00003 0.00002 0.00014 0.00013 0.00014 0.00016 0.00015 0.00016 0.00008 0.00004 0.00009 0.00005 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00005 0.00006 0.00008 0.00009 0.00008 -0.00010 -0.00011 -0.00010 0.00025 0.00030 0.00021 0.00021 0.00021 0.00026 0.00026 0.00027 0.00002 0.00001 -0.00013 -0.00014 0.00022 0.00021 0.00022 0.00037 0.00036 0.00037 0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00006 0.00002 0.00006 -0.00034 -0.00033 -0.00031 -0.00030 3.06151 3.00156 2.99862 2.80663 2.65848 2.75863 2.75953 2.35626 2.55227 2.75075 1.90829 2.52866 2.81094 2.79370 2.04926 2.05159 2.06630 2.07000 2.06055 2.06098 2.05440 2.06033 2.05989 2.05464 2.06459 2.06470 2.05696 1.76123 1.88286 1.98646 1.80207 2.06106 1.94969 2.17810 2.12317 2.13194 2.13076 2.07873 2.07364 2.00162 1.99583 2.28429 2.20286 2.04061 2.03967 1.93542 1.90767 1.92400 1.92161 1.89805 1.87618 2.11264 2.17911 1.99142 1.91286 1.92087 1.84275 1.93363 1.92705 1.92466 1.92056 1.91170 1.84300 1.93329 1.92440 1.92889 1.93711 1.93657 1.89287 1.89204 1.90212 1.90264 2.92802 -1.47183 0.70211 -1.09169 -3.03786 1.08444 -0.88169 0.97321 -3.07752 -2.13739 1.05546 1.14009 -0.99058 -3.06750 0.91075 -1.21854 2.98734 -0.00437 3.13143 -3.13489 0.00091 1.05997 -1.04492 -3.13422 -2.09266 2.08563 -0.00367 -3.08106 0.04956 -0.00124 3.12938 2.94454 0.82288 -1.23567 -0.13544 -2.25710 1.96754 -0.07026 3.07738 3.08230 -0.05324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000930 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.761173e-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 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6201 1.5884 1.5868 1.4852 1.4068 1.4598 1.4603 1.2469 1.3506 1.4556 1.0098 1.3381 1.4875 1.4784 1.0844 1.0857 1.0934 1.0954 1.0904 1.0906 1.0871 1.0903 1.09 1.0873 1.0925 1.0926 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9116 107.8801 113.8158 103.251 118.0903 111.7087 124.7952 121.6466 122.1519 122.0826 119.103 118.8113 114.6848 114.3532 130.8797 126.2156 116.9182 116.8634 110.8906 109.3016 110.239 110.0983 108.7496 107.4982 121.046 124.8549 114.0982 109.5994 110.0568 105.5818 110.7889 110.4118 110.2751 110.0398 109.5311 105.5959 110.7701 110.2599 110.5181 110.9876 110.9582 108.4537 108.4051 108.9836 109.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 167.7605 -84.3323 40.2248 -62.5537 -174.0615 62.1291 -50.5118 55.7669 -176.3231 -122.4779 60.4563 65.31 -56.7684 -175.7669 52.1672 -69.8321 171.1468 -0.2514 179.4173 -179.6084 0.0603 60.7196 -59.8818 -179.5903 -119.9217 119.477 -0.2315 -176.5351 2.838 -0.0712 179.3019 168.7098 47.15 -70.7985 -7.7635 -129.3233 112.7283 -4.006 176.3399 176.6206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0250044330 PCM SMD-Coulomb. 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23.91910 23.95107 23.99201 24.22812 35.61235 49.88002 49.88485 49.91537 49.94322 50.03340 163.40789 1-A. 0.4825 4.7802 -8.9759 10.1809 -83.9552 -76.1882 -98.2454 12.5020 -0.3626 3.7894 2.1744 9.9414 -12.1158 12.5020 -0.3626 3.7894 49.1390 28.9924 -32.1789 -31.0360 69.9042 -84.6759 -1.6590 0.4059 -14.7579 -14.1724 -3837.8815 -760.9831 -471.7543 240.9167 -116.9612 -28.7493 3.8804 46.5260 6.8456 -776.2615 -797.9071 -199.2257 31.6901 -6.6359 40.9713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 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5.949883 2.261838 0.000000 2.684186 1.406798 3.834898 3.426219 3.149574 2.982984 3.646507 0.000000 3.652144 2.311267 4.575902 4.665017 3.885811 2.418096 2.374927 1.338114 0.000000 3.240284 2.432588 4.621583 3.321539 3.634385 3.049733 4.509332 1.487482 2.570702 0.000000 5.019088 3.732972 6.041171 5.908822 5.058086 1.246874 1.350625 2.512704 1.478365 3.185815 0.000000 2.662166 3.055055 1.459807 3.890506 3.326176 7.021071 6.563197 4.318632 4.657129 5.432784 6.096147 0.000000 2.667701 3.109423 3.034836 1.460285 3.914682 6.706600 7.571164 3.979703 5.228092 3.784109 6.459354 4.403067 0.000000 7.345946 6.064386 8.227580 8.343874 7.241511 2.771740 1.455629 4.948031 3.756274 5.581209 2.455911 8.004673 8.885930 0.000000 3.714662 2.437158 4.298435 4.964679 3.980537 3.338647 2.534450 2.068907 1.084421 3.496996 2.193255 4.053697 5.523098 3.989165 0.000000 4.281845 3.353585 5.657625 4.387488 4.525185 2.304938 4.163639 2.131418 2.753788 1.085656 2.823579 6.368937 4.789871 5.014033 3.813287 0.000000 3.379895 2.609350 4.588050 3.067255 4.122876 3.881890 5.284307 2.117419 3.291760 1.093447 4.003131 5.546261 3.115016 6.367739 4.105592 1.786094 0.000000 3.039218 2.796054 4.580015 2.973696 3.106610 3.652994 5.160475 2.130685 3.225357 1.095395 3.851653 5.513935 3.753466 6.205005 4.078667 1.772865 1.765160 0.000000 5.857751 4.577676 6.466752 7.065767 5.890784 3.158981 1.009824 3.826364 2.489632 4.941669 2.042224 6.046161 7.607080 2.134337 2.196867 4.789996 5.661971 5.584651 0.000000 2.965341 2.740660 2.094732 4.250434 3.745921 6.439779 5.795551 3.890108 4.025722 5.156862 5.432867 1.090400 4.612968 7.233607 3.305909 5.999751 5.280528 5.442815 5.222882 0.000000 2.910962 3.473871 2.100604 4.298256 3.052852 7.057383 6.514660 4.556760 4.763886 5.697029 6.120917 1.090628 5.089107 7.913147 4.127590 6.586336 5.992927 5.646759 5.980328 1.795164 0.000000 3.525987 3.996910 2.040958 4.510505 4.249037 8.055169 7.537854 5.316972 5.674532 6.381747 7.115751 1.087143 4.821358 8.976312 5.033702 7.343667 6.382007 6.467883 6.967369 1.788217 1.786920 0.000000 2.887810 2.712725 3.335688 2.100549 4.222598 6.039815 6.887172 3.427727 4.623720 3.262030 5.792165 4.517709 1.090284 8.171781 4.966200 4.190359 2.452864 3.539237 6.950251 4.464132 5.274061 5.016544 0.000000 3.005483 3.577672 2.778400 2.094028 4.320202 7.536057 8.167628 4.681474 5.827123 4.728413 7.155449 4.079521 1.090047 9.536579 5.941032 5.754782 4.094492 4.730931 8.082723 4.392194 4.873591 4.260717 1.794386 0.000000 3.525123 4.026860 4.026254 2.041644 4.572152 7.194927 8.304696 4.690984 5.997678 4.171141 7.113922 5.436371 1.087270 9.554256 6.415603 5.086293 3.409881 4.012837 8.435844 5.691552 6.067877 5.826314 1.786576 1.789181 0.000000 7.783535 6.402342 8.694567 8.634017 7.818868 2.806386 2.109902 5.221933 4.151751 5.672515 2.789970 8.572218 9.033314 1.092534 4.521478 4.978783 6.343114 6.400813 2.858237 7.759019 8.594495 9.526627 8.233815 9.724280 9.640452 0.000000 7.556951 6.425957 8.570548 8.524862 7.257469 2.798552 2.109591 5.234502 4.142501 5.712750 2.784232 8.418505 9.195877 1.092598 4.492405 5.079411 6.603570 6.177720 2.855832 7.750305 8.223026 9.435682 8.560438 9.908626 9.802808 1.772339 0.000000 7.983739 6.705455 8.720513 9.093252 7.873565 3.825756 2.075276 5.721258 4.442931 6.508962 3.328195 8.325028 9.634414 1.088502 4.434942 6.020353 7.276506 7.137146 2.291611 7.508451 8.195074 9.245658 8.920746 10.207346 10.368064 1.775436 1.775811 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,.1597,.463;-.6797,.1047,-.518;-2.865,1.2402,-.279;-2.7853,-1.1865,.2697;-1.6259,.3949,1.8891;3.3904,-1.2613,.2767;3.9092,.879,-.239;.5417,-.5193,-.2051;1.61,.2846,-.2594;.4339,-1.9784,.0633;3.0172,-.1175,-.0507;-2.4157,2.6179,-.4557;-3.1704,-1.6792,-1.0499;5.3406,.6781,-.067;1.4275,1.3289,-.4877;1.4165,-2.4385,.1022;-.1694,-2.4463,-.7194;-.0739,-2.1515,1.0183;3.5741,1.7957,-.498;-1.544,2.6372,-1.1105;-2.1825,3.0623,.5125;-3.2494,3.1398,-.9188;-2.2975,-1.723,-1.7017;-3.9361,-1.0286,-1.4726;-3.5674,-2.6778,-.8847;5.7154,-.0794,-.7594;5.5707,.3581,.952;5.8472,1.6208,-.2655; 1.1947684 0.2854862 0.2538457 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 1.89831928e-01 1.88068548e+00 -3.53140214e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000790815 -0.003645499 -0.005310954 -0.007784463 0.002903719 -0.006616031 -0.004459900 -0.005394525 0.000939126 -0.000821761 0.002126454 0.007832849 0.000502804 0.005049934 0.008581499 0.005112176 -0.007383069 0.016874752 0.002530326 0.002249166 -0.005893216 0.009062978 -0.004459851 0.005638418 0.000929436 0.002648133 -0.001929081 0.000756936 -0.003676325 0.002834010 -0.010195897 0.004165489 -0.009949662 0.002652846 0.012099135 -0.005402330 -0.002273706 -0.009699242 -0.009493606 0.008209145 -0.000198995 -0.000100767 -0.000874789 0.000086389 -0.000367750 0.002540741 0.000885494 -0.000285115 -0.002429751 -0.000019125 -0.001639032 -0.001310385 0.001394715 0.000887110 -0.001065835 0.000744100 -0.001556359 0.001591502 -0.002121899 -0.000319114 -0.000522638 -0.000203385 0.002115507 -0.001736942 -0.000774138 -0.000786650 0.002500911 0.001542409 0.000938695 -0.000913368 0.002510153 -0.000120781 -0.000657166 -0.000527596 0.001993766 -0.000839201 -0.002119317 0.001195654 -0.000740279 0.001046764 0.002152294 0.001027096 0.000770913 -0.002213229 0.016874752 0.004488005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75829150830 -1047.75829275561 -0.000001247312 -1047.75829275938 -0.000000003770 -1047.75829277154 -0.000000012161 -1047.75829277217 -0.000000000628 -1047.75829277226 -0.000000000084 -1047.75829277227 -0.000000000012 -1047.75829277230 -0.000000000030 -1047.75829277 8 1.044459560486e+03 -4.678296720433e+03 1.480533062645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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) PT80952.300S 2024-05-16T20:23:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.662076 -0.185266 -0.268204 -0.257456 -0.368936 -0.556679 -0.245211 0.012301 0.107975 -0.739891 -0.003037 -0.323834 -0.346324 -0.271288 0.174483 0.191550 0.203542 0.216580 0.329546 0.194906 0.194983 0.188042 0.197431 0.192968 0.186639 0.171138 0.174329 0.167639 -0.00000 -77.21710 -19.17905 -19.17134 -19.17129 -19.11053 -19.09780 -14.34484 -10.28559 -10.26731 -10.22793 -10.22694 -10.19575 -10.18207 -10.16998 -6.69687 -4.85965 -4.85895 -4.85734 -1.12465 -1.06695 -1.05350 -1.04452 -0.99499 -0.92766 -0.81394 -0.74255 -0.73576 -0.71003 -0.70130 -0.64700 -0.59292 -0.56619 -0.54051 -0.52918 -0.51095 -0.49988 -0.48043 -0.47531 -0.46616 -0.46101 -0.45516 -0.45155 -0.44011 -0.43308 -0.42236 -0.40085 -0.39373 -0.39171 -0.38852 -0.37878 -0.37096 -0.35429 -0.35141 -0.33495 -0.32747 -0.31929 -0.27727 -0.27659 -0.26014 -0.04603 -0.00177 0.01089 0.01896 0.01968 0.03089 0.03538 0.03882 0.04474 0.05437 0.05546 0.05965 0.06235 0.06621 0.06913 0.07694 0.07827 0.08344 0.08922 0.09204 0.09810 0.10220 0.10456 0.11146 0.11441 0.11656 0.12094 0.12965 0.13377 0.13678 0.13816 0.14589 0.15709 0.15984 0.16718 0.17120 0.17283 0.17630 0.18414 0.18754 0.19171 0.19440 0.20006 0.20342 0.20498 0.20841 0.22129 0.22538 0.22624 0.22898 0.23002 0.23739 0.24392 0.24696 0.25020 0.26120 0.26589 0.27001 0.27713 0.27912 0.28433 0.28576 0.28732 0.29173 0.29856 0.30176 0.30921 0.31292 0.31989 0.32678 0.33246 0.33524 0.34020 0.34264 0.35171 0.35603 0.37185 0.37897 0.38767 0.39213 0.40460 0.41543 0.42155 0.42695 0.43942 0.44488 0.45578 0.46698 0.47007 0.48123 0.49729 0.50817 0.52010 0.53583 0.54315 0.54785 0.55975 0.56902 0.58074 0.58934 0.59148 0.60645 0.61329 0.62658 0.63247 0.64690 0.65338 0.65749 0.66645 0.66869 0.68001 0.68512 0.69091 0.69765 0.70506 0.72134 0.72369 0.73578 0.74055 0.75072 0.77624 0.78053 0.80132 0.82270 0.84873 0.85357 0.86067 0.87318 0.91193 0.92345 0.93454 0.94536 0.95102 0.96656 0.98167 0.99670 1.00607 1.01021 1.03247 1.03495 1.04581 1.06742 1.07717 1.08418 1.09649 1.12356 1.13176 1.14976 1.16041 1.17062 1.18660 1.19197 1.19671 1.21364 1.21836 1.24315 1.25080 1.26756 1.27939 1.28419 1.30846 1.35628 1.36384 1.38886 1.41708 1.43636 1.44879 1.45705 1.45810 1.46988 1.48031 1.48757 1.52188 1.53269 1.54473 1.55088 1.55712 1.56225 1.56973 1.57676 1.58395 1.59213 1.60163 1.60643 1.62866 1.64323 1.65221 1.66331 1.67896 1.68580 1.69860 1.71340 1.71869 1.74214 1.74912 1.75213 1.76513 1.76724 1.78242 1.79829 1.81190 1.83052 1.84211 1.84556 1.87682 1.89421 1.93003 1.98444 1.99044 1.99709 2.00787 2.01771 2.02086 2.07197 2.07842 2.09304 2.11267 2.12463 2.15203 2.15633 2.17771 2.19524 2.23456 2.28575 2.32892 2.36261 2.40451 2.43208 2.44603 2.45598 2.47402 2.48978 2.49300 2.49569 2.50621 2.51743 2.52293 2.53202 2.53601 2.54885 2.55552 2.56257 2.57227 2.59865 2.60804 2.61779 2.63442 2.66022 2.67282 2.70600 2.71647 2.74629 2.76047 2.77601 2.79355 2.81184 2.82322 2.84542 2.84853 2.85908 2.86687 2.86962 2.89025 2.90401 2.94554 2.95659 2.96910 2.97137 2.98956 3.00494 3.00785 3.02809 3.04916 3.05971 3.07669 3.08182 3.10457 3.11552 3.13595 3.18926 3.24113 3.29375 3.33128 3.35941 3.37822 3.44646 3.45072 3.58917 3.60690 3.63612 3.65510 3.74295 3.78579 3.79074 3.80541 3.81011 3.81708 3.81948 3.88366 3.90946 3.92336 3.96834 4.00775 4.05891 4.14349 4.39108 4.85222 4.98630 4.99023 5.00124 5.01795 5.03986 5.04942 5.05943 5.08056 5.12661 5.21795 5.25055 5.25523 5.44370 5.46025 5.59897 5.77350 7.29592 13.95688 13.97307 14.10903 23.67302 23.85284 23.90261 23.91023 23.93691 23.98386 24.21401 35.59919 49.87578 49.88209 49.90928 49.93582 50.02681 163.38747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.607153 -0.220979 -0.308898 -0.240487 -0.353770 -0.565339 -0.262270 -0.128217 0.306081 -0.643186 -0.071089 -0.322457 -0.349556 -0.262530 0.176965 0.194304 0.202240 0.211568 0.333772 0.199077 0.200204 0.190736 0.200839 0.195937 0.191856 0.174096 0.173581 0.170368 -0.00000 -1.22738066e-01 1.96193121e+00 -2.94791670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3120 4.9867 -7.4929 9.0060 -80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193 4.7322 10.2717 -15.0039 19.9644 8.3674 0.2193 33.4253 36.6610 -24.3712 -37.7767 77.9232 -49.8154 2.4151 -4.9226 -17.5096 -5.6530 -3777.6396 -838.7450 -399.8798 348.4005 27.8017 21.8441 -8.9633 48.2915 -7.1958 -776.8036 -787.6542 -209.9374 18.3559 15.9357 11.8249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7582928 2.226E-9 5.513E-6 4.620551,2.9164074,-7.5369584,16.1500222,-1.1615582,-7.1488676 C01 [X(C7H14N1O5P1)] -0.0533631 0.4332971 -3.5162278 -0.000013526 0.000010516 -0.000014683 0.000004892 -0.000000196 0.000003871 0.000010883 -0.000009035 0.000003519 0.000009537 -0.000002184 0.000011252 -0.000004172 0.000005963 -0.000006978 -0.000001816 -0.000001509 0.000008339 -0.000005818 -0.000002594 0.000004335 0.000004335 0.000002179 -0.000000098 -0.000001506 -0.000000591 0.000000387 -0.000002798 0.000002247 0.000002243 0.000000478 0.000014220 -0.000003203 -0.000001168 0.000001487 -0.000010629 -0.000008845 -0.000003104 -0.000002970 0.000008561 0.000001057 0.000003866 0.000000660 -0.000002235 -0.000000415 -0.000002636 0.000002075 0.000007750 0.000003772 0.000001925 0.000009361 -0.000000358 0.000006099 0.000001560 -0.000000249 -0.000006654 -0.000005138 0.000000675 -0.000005761 -0.000007208 0.000000601 -0.000003980 -0.000011173 0.000001402 -0.000007547 -0.000009091 0.000001163 -0.000003333 0.000004323 0.000002421 -0.000003434 0.000000360 -0.000001202 0.000002966 0.000004404 -0.000000328 0.000001110 0.000003674 -0.000002905 0.000001285 0.000000208 -0.000002050 -0.000000972 0.000002132 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8996,.4682,.3274;-.6153,-.0638,-.5045;-2.7573,1.1298,-.8343;-2.766,-.7937,.7456;-1.5482,1.3068,1.5017;3.4028,-1.0618,.8821;3.9992,.601,-.5305;.5827,-.5211,.0742;1.6797,.1371,-.3182;.4218,-1.7001,.9667;3.0714,-.1749,.0707;-2.258,2.266,-1.603;-3.17,-1.8131,-.2188;5.4224,.4513,-.2643;1.5353,.9733,-.9934;1.3869,-2.1261,1.2231;-.1989,-2.4492,.4676;-.0912,-1.4093,1.8898;3.6977,1.3145,-1.1783;-1.3868,1.9605,-2.1832;-2.0079,3.0897,-.9334;-3.0725,2.5518,-2.264;-2.2999,-2.1737,-.7679;-3.9118,-1.3965,-.9002;-3.6032,-2.6176,.3705;5.7686,-.5482,-.5374;5.6415,.6152,.7935;5.963,1.1874,-.8565; Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Monocrotophos CONF14 water EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8996,.4682,.3274;-.6153,-.0638,-.5045;-2.7573,1.1298,-.8343;-2.766,-.7937,.7456;-1.5482,1.3068,1.5017;3.4028,-1.0618,.8821;3.9992,.601,-.5305;.5827,-.5211,.0742;1.6797,.1371,-.3182;.4218,-1.7001,.9667;3.0714,-.1749,.0707;-2.258,2.266,-1.603;-3.17,-1.8131,-.2188;5.4224,.4513,-.2643;1.5353,.9733,-.9934;1.3869,-2.1261,1.2231;-.1989,-2.4492,.4676;-.0912,-1.4093,1.8898;3.6977,1.3145,-1.1783;-1.3868,1.9605,-2.1832;-2.0079,3.0897,-.9334;-3.0725,2.5518,-2.264;-2.2999,-2.1737,-.7679;-3.9118,-1.3965,-.9002;-3.6032,-2.6176,.3705;5.7686,-.5482,-.5374;5.6415,.6152,.7935;5.963,1.1874,-.8565; Optimization Monocrotophos CONF14 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 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CONF14/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 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6201 1.5884 1.5868 1.4852 1.4068 1.4598 1.4603 1.2469 1.3506 1.4556 1.0098 1.3381 1.4875 1.4784 1.0844 1.0857 1.0934 1.0954 1.0904 1.0906 1.0871 1.0903 1.09 1.0873 1.0925 1.0926 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9116 107.8801 113.8158 103.251 118.0903 111.7087 124.7952 121.6466 122.1519 122.0826 119.103 118.8113 114.6848 114.3532 130.8797 126.2156 116.9182 116.8634 110.8906 109.3016 110.239 110.0983 108.7496 107.4982 121.046 124.8549 114.0982 109.5994 110.0568 105.5818 110.7889 110.4118 110.2751 110.0398 109.5311 105.5959 110.7701 110.2599 110.5181 110.9876 110.9582 108.4537 108.4051 108.9836 109.0129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 167.7605 -84.3323 40.2248 -62.5537 -174.0615 62.1291 -50.5118 55.7669 -176.3231 -122.4779 60.4563 65.31 -56.7684 -175.7669 52.1672 -69.8321 171.1468 -0.2514 179.4173 -179.6084 0.0603 60.7196 -59.8818 -179.5903 -119.9217 119.477 -0.2315 -176.5351 2.838 -0.0712 179.3019 168.7098 47.15 -70.7985 -7.7635 -129.3233 112.7283 -4.006 176.3399 176.6206 -3.0335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00085 0.00148 0.00196 0.00220 0.00326 0.00336 0.00475 0.00848 0.01427 0.01657 0.01991 0.02152 0.03213 0.05305 0.05522 0.05569 0.05923 0.06014 0.08274 0.08303 0.08319 0.08326 0.10419 0.10849 0.11785 0.11989 0.12253 0.12492 0.12817 0.12888 0.13002 0.14086 0.14203 0.14503 0.14813 0.15024 0.16401 0.17011 0.17562 0.18540 0.18772 0.18877 0.19005 0.19079 0.19306 0.20970 0.21286 0.23457 0.26547 0.30189 0.31391 0.31747 0.32961 0.33178 0.33211 0.33337 0.33787 0.34046 0.34138 0.34533 0.34548 0.34604 0.34851 0.35447 0.35532 0.35584 0.35820 0.36758 0.38838 0.39964 0.41170 0.45728 0.46657 0.47794 0.59705 0.63282 0.69774 Angle between quadratic step and forces= 73.90 degrees. 1 2 0.00090241 0.00000085 0.00000055 0.00000006 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 3.06150 3.00159 2.99862 2.80664 2.65846 2.75864 2.75954 2.35625 2.55231 2.75074 1.90829 2.52867 2.81093 2.79370 2.04926 2.05159 2.06631 2.07000 2.06056 2.06099 2.05440 2.06034 2.05989 2.05464 2.06459 2.06471 2.05697 1.76124 1.88286 1.98646 1.80207 2.06106 1.94968 2.17809 2.12313 2.13195 2.13074 2.07874 2.07365 2.00163 1.99584 2.28428 2.20288 2.04061 2.03965 1.93541 1.90767 1.92403 1.92158 1.89804 1.87620 2.11265 2.17913 1.99139 1.91287 1.92085 1.84275 1.93363 1.92705 1.92466 1.92056 1.91168 1.84300 1.93330 1.92440 1.92890 1.93710 1.93659 1.89287 1.89203 1.90212 1.90263 2.92797 -1.47188 0.70206 -1.09177 -3.03795 1.08436 -0.88160 0.97332 -3.07742 -2.13764 1.05516 1.13987 -0.99080 -3.06771 0.91049 -1.21880 2.98707 -0.00439 3.13142 -3.13476 0.00105 1.05976 -1.04513 -3.13444 -2.09303 2.08527 -0.00404 -3.08112 0.04953 -0.00124 3.12941 2.94454 0.82292 -1.23567 -0.13550 -2.25712 1.96748 -0.06992 3.07771 3.08261 -0.05294 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00006 0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00011 -0.00013 -0.00001 0.00001 0.00001 0.00002 0.00011 0.00015 0.00012 -0.00014 -0.00015 -0.00014 -0.00062 -0.00059 -0.00059 0.00028 0.00035 0.00040 0.00041 0.00040 0.00162 0.00161 0.00161 0.00055 0.00042 -0.00108 -0.00121 0.00189 0.00190 0.00196 0.00352 0.00352 0.00359 -0.00005 -0.00016 -0.00012 -0.00024 -0.00040 -0.00040 -0.00041 -0.00032 -0.00032 -0.00033 -0.00156 -0.00142 -0.00144 -0.00130 0.00001 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00006 0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00011 -0.00013 -0.00001 0.00001 0.00001 0.00002 0.00011 0.00015 0.00012 -0.00014 -0.00015 -0.00014 -0.00062 -0.00059 -0.00059 0.00028 0.00035 0.00040 0.00041 0.00040 0.00162 0.00161 0.00161 0.00055 0.00042 -0.00108 -0.00121 0.00189 0.00190 0.00196 0.00352 0.00352 0.00359 -0.00005 -0.00016 -0.00012 -0.00024 -0.00040 -0.00040 -0.00041 -0.00032 -0.00032 -0.00033 -0.00156 -0.00142 -0.00144 -0.00130 3.06151 3.00153 2.99864 2.80665 2.65846 2.75865 2.75957 2.35627 2.55229 2.75075 1.90829 2.52866 2.81094 2.79370 2.04926 2.05159 2.06630 2.06999 2.06056 2.06098 2.05440 2.06034 2.05988 2.05464 2.06462 2.06467 2.05696 1.76125 1.88286 1.98645 1.80210 2.06106 1.94966 2.17809 2.12318 2.13193 2.13076 2.07873 2.07365 2.00163 1.99581 2.28431 2.20285 2.04061 2.03967 1.93546 1.90767 1.92403 1.92155 1.89800 1.87621 2.11266 2.17909 1.99141 1.91285 1.92086 1.84274 1.93363 1.92706 1.92468 1.92050 1.91173 1.84297 1.93331 1.92443 1.92889 1.93721 1.93646 1.89286 1.89204 1.90213 1.90265 2.92808 -1.47173 0.70217 -1.09190 -3.03809 1.08421 -0.88221 0.97272 -3.07801 -2.13736 1.05551 1.14028 -0.99038 -3.06731 0.91211 -1.21719 2.98869 -0.00384 3.13184 -3.13584 -0.00016 1.06165 -1.04324 -3.13248 -2.08951 2.08879 -0.00045 -3.08116 0.04937 -0.00137 3.12917 2.94414 0.82253 -1.23607 -0.13582 -2.25744 1.96715 -0.07148 3.07629 3.08117 -0.05424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003700 0.000902 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.321984e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1105.5558962552 28 28 28 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 -0.0252603937 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.620075 0.000000 1.588373 2.474224 0.000000 1.586803 2.592518 2.489242 0.000000 1.485212 2.602632 2.636357 2.543081 0.000000 5.546589 4.366196 6.759906 6.176145 5.523274 0.000000 5.962365 4.662172 6.783958 7.024343 5.949883 2.261838 0.000000 2.684186 1.406798 3.834898 3.426219 3.149574 2.982984 3.646507 0.000000 3.652144 2.311267 4.575902 4.665017 3.885811 2.418096 2.374927 1.338114 0.000000 3.240284 2.432588 4.621583 3.321539 3.634385 3.049733 4.509332 1.487482 2.570702 0.000000 5.019088 3.732972 6.041171 5.908822 5.058086 1.246874 1.350625 2.512704 1.478365 3.185815 0.000000 2.662166 3.055055 1.459807 3.890506 3.326176 7.021071 6.563197 4.318632 4.657129 5.432784 6.096147 0.000000 2.667701 3.109423 3.034836 1.460285 3.914682 6.706600 7.571164 3.979703 5.228092 3.784109 6.459354 4.403067 0.000000 7.345946 6.064386 8.227580 8.343874 7.241511 2.771740 1.455629 4.948031 3.756274 5.581209 2.455911 8.004673 8.885930 0.000000 3.714662 2.437158 4.298435 4.964679 3.980537 3.338647 2.534450 2.068907 1.084421 3.496996 2.193255 4.053697 5.523098 3.989165 0.000000 4.281845 3.353585 5.657625 4.387488 4.525185 2.304938 4.163639 2.131418 2.753788 1.085656 2.823579 6.368937 4.789871 5.014033 3.813287 0.000000 3.379895 2.609350 4.588050 3.067255 4.122876 3.881890 5.284307 2.117419 3.291760 1.093447 4.003131 5.546261 3.115016 6.367739 4.105592 1.786094 0.000000 3.039218 2.796054 4.580015 2.973696 3.106610 3.652994 5.160475 2.130685 3.225357 1.095395 3.851653 5.513935 3.753466 6.205005 4.078667 1.772865 1.765160 0.000000 5.857751 4.577676 6.466752 7.065767 5.890784 3.158981 1.009824 3.826364 2.489632 4.941669 2.042224 6.046161 7.607080 2.134337 2.196867 4.789996 5.661971 5.584651 0.000000 2.965341 2.740660 2.094732 4.250434 3.745921 6.439779 5.795551 3.890108 4.025722 5.156862 5.432867 1.090400 4.612968 7.233607 3.305909 5.999751 5.280528 5.442815 5.222882 0.000000 2.910962 3.473871 2.100604 4.298256 3.052852 7.057383 6.514660 4.556760 4.763886 5.697029 6.120917 1.090628 5.089107 7.913147 4.127590 6.586336 5.992927 5.646759 5.980328 1.795164 0.000000 3.525987 3.996910 2.040958 4.510505 4.249037 8.055169 7.537854 5.316972 5.674532 6.381747 7.115751 1.087143 4.821358 8.976312 5.033702 7.343667 6.382007 6.467883 6.967369 1.788217 1.786920 0.000000 2.887810 2.712725 3.335688 2.100549 4.222598 6.039815 6.887172 3.427727 4.623720 3.262030 5.792165 4.517709 1.090284 8.171781 4.966200 4.190359 2.452864 3.539237 6.950251 4.464132 5.274061 5.016544 0.000000 3.005483 3.577672 2.778400 2.094028 4.320202 7.536057 8.167628 4.681474 5.827123 4.728413 7.155449 4.079521 1.090047 9.536579 5.941032 5.754782 4.094492 4.730931 8.082723 4.392194 4.873591 4.260717 1.794386 0.000000 3.525123 4.026860 4.026254 2.041644 4.572152 7.194927 8.304696 4.690984 5.997678 4.171141 7.113922 5.436371 1.087270 9.554256 6.415603 5.086293 3.409881 4.012837 8.435844 5.691552 6.067877 5.826314 1.786576 1.789181 0.000000 7.783535 6.402342 8.694567 8.634017 7.818868 2.806386 2.109902 5.221933 4.151751 5.672515 2.789970 8.572218 9.033314 1.092534 4.521478 4.978783 6.343114 6.400813 2.858237 7.759019 8.594495 9.526627 8.233815 9.724280 9.640452 0.000000 7.556951 6.425957 8.570548 8.524862 7.257469 2.798552 2.109591 5.234502 4.142501 5.712750 2.784232 8.418505 9.195877 1.092598 4.492405 5.079411 6.603570 6.177720 2.855832 7.750305 8.223026 9.435682 8.560438 9.908626 9.802808 1.772339 0.000000 7.983739 6.705455 8.720513 9.093252 7.873565 3.825756 2.075276 5.721258 4.442931 6.508962 3.328195 8.325028 9.634414 1.088502 4.434942 6.020353 7.276506 7.137146 2.291611 7.508451 8.195074 9.245658 8.920746 10.207346 10.368064 1.775436 1.775811 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,.1597,.463;-.6797,.1047,-.518;-2.865,1.2402,-.279;-2.7853,-1.1865,.2697;-1.6259,.3949,1.8891;3.3904,-1.2613,.2767;3.9092,.879,-.239;.5417,-.5193,-.2051;1.61,.2846,-.2594;.4339,-1.9784,.0633;3.0172,-.1175,-.0507;-2.4157,2.6179,-.4557;-3.1704,-1.6792,-1.0499;5.3406,.6781,-.067;1.4275,1.3289,-.4877;1.4165,-2.4385,.1022;-.1694,-2.4463,-.7194;-.0739,-2.1515,1.0183;3.5741,1.7957,-.498;-1.544,2.6372,-1.1105;-2.1825,3.0623,.5125;-3.2494,3.1398,-.9188;-2.2975,-1.723,-1.7017;-3.9361,-1.0286,-1.4726;-3.5674,-2.6778,-.8847;5.7154,-.0794,-.7594;5.5707,.3581,.952;5.8472,1.6208,-.2655; 1.1947684 0.2854862 0.2538457 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75829277228 -1047.75829277 1 1.044459560660e+03 -4.678296722752e+03 1.480533064789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.33D+02 7.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.47D+01 6.44D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.59D-01 5.42D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 5.96D-04 2.76D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.39D-06 1.00D-04. 69 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 2.25D-09 3.95D-06. 18 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 3.29D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 4.77D-15 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.15D-15 Solved reduced A of dimension 510 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.812 20.285 184.702 2.887 -5.740 145.465 205.982 21.547 185.419 3.441 -7.397 148.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14372.800S 2024-05-16T20:33:49.000 -77.21710 -19.17905 -19.17134 -19.17129 -19.11053 -19.09780 -14.34484 -10.28559 -10.26731 -10.22793 -10.22694 -10.19575 -10.18207 -10.16998 -6.69687 -4.85965 -4.85895 -4.85734 -1.12465 -1.06695 -1.05350 -1.04452 -0.99499 -0.92766 -0.81394 -0.74255 -0.73576 -0.71003 -0.70130 -0.64700 -0.59292 -0.56619 -0.54051 -0.52918 -0.51095 -0.49988 -0.48043 -0.47531 -0.46616 -0.46101 -0.45516 -0.45155 -0.44011 -0.43308 -0.42236 -0.40085 -0.39373 -0.39171 -0.38852 -0.37878 -0.37096 -0.35429 -0.35141 -0.33495 -0.32747 -0.31929 -0.27727 -0.27659 -0.26014 -0.04603 -0.00177 0.01089 0.01896 0.01968 0.03089 0.03538 0.03882 0.04474 0.05437 0.05546 0.05965 0.06235 0.06621 0.06913 0.07694 0.07827 0.08344 0.08922 0.09204 0.09810 0.10220 0.10456 0.11146 0.11441 0.11656 0.12094 0.12965 0.13377 0.13678 0.13816 0.14589 0.15709 0.15984 0.16718 0.17120 0.17283 0.17630 0.18414 0.18754 0.19171 0.19440 0.20006 0.20342 0.20498 0.20841 0.22129 0.22538 0.22624 0.22898 0.23002 0.23739 0.24392 0.24696 0.25020 0.26120 0.26589 0.27001 0.27713 0.27912 0.28433 0.28576 0.28732 0.29173 0.29856 0.30176 0.30921 0.31292 0.31989 0.32678 0.33246 0.33524 0.34020 0.34264 0.35171 0.35603 0.37185 0.37897 0.38767 0.39213 0.40460 0.41543 0.42155 0.42695 0.43942 0.44488 0.45578 0.46698 0.47007 0.48123 0.49729 0.50817 0.52010 0.53583 0.54315 0.54785 0.55975 0.56902 0.58074 0.58934 0.59148 0.60645 0.61329 0.62658 0.63247 0.64690 0.65338 0.65749 0.66645 0.66869 0.68001 0.68512 0.69091 0.69765 0.70506 0.72134 0.72369 0.73578 0.74055 0.75072 0.77624 0.78053 0.80132 0.82270 0.84873 0.85357 0.86067 0.87318 0.91193 0.92345 0.93454 0.94536 0.95102 0.96656 0.98167 0.99670 1.00607 1.01021 1.03247 1.03495 1.04581 1.06742 1.07717 1.08418 1.09649 1.12356 1.13176 1.14976 1.16041 1.17062 1.18660 1.19197 1.19671 1.21364 1.21836 1.24315 1.25080 1.26756 1.27939 1.28419 1.30846 1.35628 1.36384 1.38886 1.41708 1.43636 1.44879 1.45705 1.45810 1.46988 1.48031 1.48757 1.52188 1.53269 1.54473 1.55088 1.55712 1.56225 1.56973 1.57676 1.58395 1.59213 1.60163 1.60643 1.62866 1.64323 1.65221 1.66331 1.67896 1.68580 1.69860 1.71340 1.71869 1.74214 1.74912 1.75213 1.76513 1.76724 1.78242 1.79829 1.81190 1.83052 1.84211 1.84556 1.87682 1.89421 1.93003 1.98444 1.99044 1.99709 2.00787 2.01771 2.02086 2.07197 2.07842 2.09304 2.11267 2.12463 2.15203 2.15633 2.17771 2.19524 2.23456 2.28575 2.32892 2.36261 2.40451 2.43208 2.44603 2.45598 2.47402 2.48978 2.49300 2.49569 2.50621 2.51743 2.52293 2.53202 2.53601 2.54885 2.55552 2.56257 2.57227 2.59865 2.60804 2.61779 2.63442 2.66022 2.67282 2.70600 2.71647 2.74629 2.76047 2.77601 2.79355 2.81184 2.82322 2.84542 2.84853 2.85908 2.86687 2.86962 2.89025 2.90401 2.94554 2.95659 2.96910 2.97137 2.98956 3.00494 3.00785 3.02809 3.04916 3.05971 3.07669 3.08182 3.10457 3.11552 3.13595 3.18926 3.24113 3.29375 3.33128 3.35941 3.37822 3.44646 3.45072 3.58917 3.60690 3.63612 3.65510 3.74295 3.78579 3.79074 3.80541 3.81011 3.81708 3.81948 3.88366 3.90946 3.92336 3.96834 4.00775 4.05891 4.14349 4.39108 4.85222 4.98630 4.99023 5.00124 5.01795 5.03986 5.04942 5.05943 5.08056 5.12661 5.21795 5.25055 5.25523 5.44370 5.46025 5.59897 5.77350 7.29592 13.95688 13.97307 14.10903 23.67302 23.85284 23.90261 23.91023 23.93691 23.98386 24.21401 35.59920 49.87578 49.88209 49.90928 49.93582 50.02681 163.38747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.607153 -0.220980 -0.308898 -0.240487 -0.353770 -0.565340 -0.262269 -0.128217 0.306081 -0.643186 -0.071089 -0.322457 -0.349556 -0.262530 0.176965 0.194304 0.202240 0.211568 0.333772 0.199077 0.200204 0.190736 0.200839 0.195937 0.191856 0.174096 0.173581 0.170368 -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 P O O O O O N C C C C C C C 0.607153 -0.220980 -0.308898 -0.240487 -0.353770 -0.565340 0.071502 -0.128217 0.483047 -0.035074 -0.071089 0.267561 0.239076 0.255515 0.00000 -1.22737514e-01 1.96193221e+00 -2.94791666e+00 2.17812433e+02 2.02846222e+01 1.84701642e+02 2.88684642e+00 -5.74015481e+00 1.45465486e+02 -4.5679 -0.0008 0.0014 0.0018 12.2422 16.8486 22.9730 33.6729 44.4470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5422 31.2624 44.2799 68.7147 80.3192 102.1642 108.7747 112.7526 127.2675 136.6581 146.2531 160.6735 198.6379 204.7748 225.5236 279.1993 307.6506 313.1008 368.1425 380.3110 426.1481 441.9114 444.9359 492.5286 519.3606 568.4897 690.6518 752.7443 755.4427 797.6989 816.8341 881.0358 889.1801 984.6527 1013.5193 1031.2701 1046.8713 1059.9783 1094.9981 1149.3577 1169.3065 1170.8400 1176.1328 1189.6884 1195.6796 1199.4623 1219.8606 1274.9542 1387.1754 1418.4236 1443.6722 1448.6377 1465.5022 1468.7060 1470.7819 1473.3659 1477.6363 1477.9602 1479.0356 1479.2162 1491.6858 1544.6322 1597.7839 1713.2858 3034.6613 3041.3004 3056.3401 3058.2830 3088.9030 3096.4302 3142.2084 3145.1956 3149.7756 3169.2233 3169.8318 3175.3166 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16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8996,.4682,.3274;-.6153,-.0638,-.5045;-2.7573,1.1298,-.8343;-2.766,-.7937,.7456;-1.5482,1.3068,1.5017;3.4028,-1.0618,.8821;3.9992,.601,-.5305;.5827,-.5211,.0742;1.6797,.1371,-.3182;.4218,-1.7001,.9667;3.0714,-.1749,.0707;-2.258,2.266,-1.603;-3.17,-1.8131,-.2188;5.4224,.4513,-.2643;1.5353,.9733,-.9934;1.3869,-2.1261,1.2231;-.1989,-2.4492,.4676;-.0912,-1.4093,1.8898;3.6977,1.3145,-1.1783;-1.3868,1.9605,-2.1832;-2.0079,3.0897,-.9334;-3.0725,2.5518,-2.264;-2.2999,-2.1737,-.7679;-3.9118,-1.3965,-.9002;-3.6032,-2.6176,.3705;5.7686,-.5482,-.5374;5.6415,.6152,.7935;5.963,1.1874,-.8565; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #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 Monocrotophos CONF14 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 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1105.5558962552 28 28 28 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 -0.0252603937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.620075 0.000000 1.588373 2.474224 0.000000 1.586803 2.592518 2.489242 0.000000 1.485212 2.602632 2.636357 2.543081 0.000000 5.546589 4.366196 6.759906 6.176145 5.523274 0.000000 5.962365 4.662172 6.783958 7.024343 5.949883 2.261838 0.000000 2.684186 1.406798 3.834898 3.426219 3.149574 2.982984 3.646507 0.000000 3.652144 2.311267 4.575902 4.665017 3.885811 2.418096 2.374927 1.338114 0.000000 3.240284 2.432588 4.621583 3.321539 3.634385 3.049733 4.509332 1.487482 2.570702 0.000000 5.019088 3.732972 6.041171 5.908822 5.058086 1.246874 1.350625 2.512704 1.478365 3.185815 0.000000 2.662166 3.055055 1.459807 3.890506 3.326176 7.021071 6.563197 4.318632 4.657129 5.432784 6.096147 0.000000 2.667701 3.109423 3.034836 1.460285 3.914682 6.706600 7.571164 3.979703 5.228092 3.784109 6.459354 4.403067 0.000000 7.345946 6.064386 8.227580 8.343874 7.241511 2.771740 1.455629 4.948031 3.756274 5.581209 2.455911 8.004673 8.885930 0.000000 3.714662 2.437158 4.298435 4.964679 3.980537 3.338647 2.534450 2.068907 1.084421 3.496996 2.193255 4.053697 5.523098 3.989165 0.000000 4.281845 3.353585 5.657625 4.387488 4.525185 2.304938 4.163639 2.131418 2.753788 1.085656 2.823579 6.368937 4.789871 5.014033 3.813287 0.000000 3.379895 2.609350 4.588050 3.067255 4.122876 3.881890 5.284307 2.117419 3.291760 1.093447 4.003131 5.546261 3.115016 6.367739 4.105592 1.786094 0.000000 3.039218 2.796054 4.580015 2.973696 3.106610 3.652994 5.160475 2.130685 3.225357 1.095395 3.851653 5.513935 3.753466 6.205005 4.078667 1.772865 1.765160 0.000000 5.857751 4.577676 6.466752 7.065767 5.890784 3.158981 1.009824 3.826364 2.489632 4.941669 2.042224 6.046161 7.607080 2.134337 2.196867 4.789996 5.661971 5.584651 0.000000 2.965341 2.740660 2.094732 4.250434 3.745921 6.439779 5.795551 3.890108 4.025722 5.156862 5.432867 1.090400 4.612968 7.233607 3.305909 5.999751 5.280528 5.442815 5.222882 0.000000 2.910962 3.473871 2.100604 4.298256 3.052852 7.057383 6.514660 4.556760 4.763886 5.697029 6.120917 1.090628 5.089107 7.913147 4.127590 6.586336 5.992927 5.646759 5.980328 1.795164 0.000000 3.525987 3.996910 2.040958 4.510505 4.249037 8.055169 7.537854 5.316972 5.674532 6.381747 7.115751 1.087143 4.821358 8.976312 5.033702 7.343667 6.382007 6.467883 6.967369 1.788217 1.786920 0.000000 2.887810 2.712725 3.335688 2.100549 4.222598 6.039815 6.887172 3.427727 4.623720 3.262030 5.792165 4.517709 1.090284 8.171781 4.966200 4.190359 2.452864 3.539237 6.950251 4.464132 5.274061 5.016544 0.000000 3.005483 3.577672 2.778400 2.094028 4.320202 7.536057 8.167628 4.681474 5.827123 4.728413 7.155449 4.079521 1.090047 9.536579 5.941032 5.754782 4.094492 4.730931 8.082723 4.392194 4.873591 4.260717 1.794386 0.000000 3.525123 4.026860 4.026254 2.041644 4.572152 7.194927 8.304696 4.690984 5.997678 4.171141 7.113922 5.436371 1.087270 9.554256 6.415603 5.086293 3.409881 4.012837 8.435844 5.691552 6.067877 5.826314 1.786576 1.789181 0.000000 7.783535 6.402342 8.694567 8.634017 7.818868 2.806386 2.109902 5.221933 4.151751 5.672515 2.789970 8.572218 9.033314 1.092534 4.521478 4.978783 6.343114 6.400813 2.858237 7.759019 8.594495 9.526627 8.233815 9.724280 9.640452 0.000000 7.556951 6.425957 8.570548 8.524862 7.257469 2.798552 2.109591 5.234502 4.142501 5.712750 2.784232 8.418505 9.195877 1.092598 4.492405 5.079411 6.603570 6.177720 2.855832 7.750305 8.223026 9.435682 8.560438 9.908626 9.802808 1.772339 0.000000 7.983739 6.705455 8.720513 9.093252 7.873565 3.825756 2.075276 5.721258 4.442931 6.508962 3.328195 8.325028 9.634414 1.088502 4.434942 6.020353 7.276506 7.137146 2.291611 7.508451 8.195074 9.245658 8.920746 10.207346 10.368064 1.775436 1.775811 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,.1597,.463;-.6797,.1047,-.518;-2.865,1.2402,-.279;-2.7853,-1.1865,.2697;-1.6259,.3949,1.8891;3.3904,-1.2613,.2767;3.9092,.879,-.239;.5417,-.5193,-.2051;1.61,.2846,-.2594;.4339,-1.9784,.0633;3.0172,-.1175,-.0507;-2.4157,2.6179,-.4557;-3.1704,-1.6792,-1.0499;5.3406,.6781,-.067;1.4275,1.3289,-.4877;1.4165,-2.4385,.1022;-.1694,-2.4463,-.7194;-.0739,-2.1515,1.0183;3.5741,1.7957,-.498;-1.544,2.6372,-1.1105;-2.1825,3.0623,.5125;-3.2494,3.1398,-.9188;-2.2975,-1.723,-1.7017;-3.9361,-1.0286,-1.4726;-3.5674,-2.6778,-.8847;5.7154,-.0794,-.7594;5.5707,.3581,.952;5.8472,1.6208,-.2655; 1.1947684 0.2854862 0.2538457 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75829277234 -1047.75829277 1 1.044459559193e+03 -4.678296720507e+03 1.480533064011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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. PT251.900S 2024-05-16T20:34:01.000 -77.21710 -19.17905 -19.17134 -19.17129 -19.11053 -19.09780 -14.34484 -10.28559 -10.26731 -10.22793 -10.22694 -10.19575 -10.18207 -10.16998 -6.69687 -4.85965 -4.85895 -4.85734 -1.12465 -1.06695 -1.05350 -1.04452 -0.99499 -0.92766 -0.81394 -0.74255 -0.73576 -0.71003 -0.70130 -0.64700 -0.59292 -0.56619 -0.54051 -0.52918 -0.51095 -0.49988 -0.48043 -0.47531 -0.46616 -0.46101 -0.45516 -0.45155 -0.44011 -0.43308 -0.42236 -0.40085 -0.39373 -0.39171 -0.38852 -0.37878 -0.37096 -0.35429 -0.35141 -0.33495 -0.32747 -0.31929 -0.27727 -0.27659 -0.26014 -0.04603 -0.00177 0.01089 0.01896 0.01968 0.03089 0.03538 0.03882 0.04474 0.05437 0.05546 0.05965 0.06235 0.06621 0.06913 0.07694 0.07827 0.08344 0.08922 0.09204 0.09810 0.10220 0.10456 0.11146 0.11441 0.11656 0.12094 0.12965 0.13377 0.13678 0.13816 0.14589 0.15709 0.15984 0.16718 0.17120 0.17283 0.17630 0.18414 0.18754 0.19171 0.19440 0.20006 0.20342 0.20498 0.20841 0.22129 0.22538 0.22624 0.22898 0.23002 0.23739 0.24392 0.24696 0.25020 0.26120 0.26589 0.27001 0.27713 0.27912 0.28433 0.28576 0.28732 0.29173 0.29856 0.30176 0.30921 0.31292 0.31989 0.32678 0.33246 0.33524 0.34020 0.34264 0.35171 0.35603 0.37185 0.37897 0.38767 0.39213 0.40460 0.41543 0.42155 0.42695 0.43942 0.44488 0.45578 0.46698 0.47007 0.48123 0.49729 0.50817 0.52010 0.53583 0.54315 0.54785 0.55975 0.56902 0.58074 0.58934 0.59148 0.60645 0.61329 0.62658 0.63247 0.64690 0.65338 0.65749 0.66645 0.66869 0.68001 0.68512 0.69091 0.69765 0.70506 0.72134 0.72369 0.73578 0.74055 0.75072 0.77624 0.78053 0.80132 0.82270 0.84873 0.85357 0.86067 0.87318 0.91193 0.92345 0.93454 0.94536 0.95102 0.96656 0.98167 0.99670 1.00607 1.01021 1.03247 1.03495 1.04581 1.06742 1.07717 1.08418 1.09649 1.12356 1.13176 1.14976 1.16041 1.17062 1.18660 1.19197 1.19671 1.21364 1.21836 1.24315 1.25080 1.26756 1.27939 1.28419 1.30846 1.35628 1.36384 1.38886 1.41708 1.43636 1.44879 1.45705 1.45810 1.46988 1.48031 1.48757 1.52188 1.53269 1.54473 1.55088 1.55712 1.56225 1.56973 1.57676 1.58395 1.59213 1.60163 1.60643 1.62866 1.64323 1.65221 1.66331 1.67896 1.68580 1.69860 1.71340 1.71869 1.74214 1.74912 1.75213 1.76513 1.76724 1.78242 1.79829 1.81190 1.83052 1.84211 1.84556 1.87682 1.89421 1.93003 1.98444 1.99044 1.99709 2.00787 2.01771 2.02086 2.07197 2.07842 2.09304 2.11267 2.12463 2.15203 2.15633 2.17771 2.19524 2.23456 2.28575 2.32892 2.36261 2.40451 2.43208 2.44603 2.45598 2.47402 2.48978 2.49300 2.49569 2.50621 2.51743 2.52293 2.53202 2.53601 2.54885 2.55552 2.56257 2.57227 2.59865 2.60804 2.61779 2.63442 2.66022 2.67282 2.70600 2.71647 2.74629 2.76047 2.77601 2.79355 2.81184 2.82322 2.84542 2.84853 2.85908 2.86687 2.86962 2.89025 2.90401 2.94554 2.95659 2.96910 2.97137 2.98956 3.00494 3.00785 3.02809 3.04916 3.05971 3.07669 3.08182 3.10457 3.11552 3.13595 3.18926 3.24113 3.29375 3.33128 3.35941 3.37822 3.44646 3.45072 3.58917 3.60690 3.63612 3.65510 3.74295 3.78579 3.79074 3.80541 3.81011 3.81708 3.81948 3.88366 3.90946 3.92336 3.96834 4.00775 4.05891 4.14349 4.39108 4.85222 4.98630 4.99023 5.00124 5.01795 5.03986 5.04942 5.05943 5.08056 5.12661 5.21795 5.25055 5.25523 5.44370 5.46025 5.59897 5.77350 7.29592 13.95688 13.97307 14.10903 23.67302 23.85284 23.90261 23.91023 23.93691 23.98386 24.21401 35.59919 49.87578 49.88209 49.90928 49.93582 50.02681 163.38747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.607153 -0.220979 -0.308898 -0.240487 -0.353770 -0.565339 -0.262270 -0.128217 0.306081 -0.643186 -0.071089 -0.322457 -0.349556 -0.262530 0.176965 0.194304 0.202240 0.211568 0.333772 0.199077 0.200204 0.190736 0.200839 0.195937 0.191856 0.174096 0.173581 0.170368 -0.00000 -0.3120 4.9867 -7.4929 9.0060 -80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193 4.7322 10.2717 -15.0039 19.9644 8.3674 0.2193 33.4254 36.6610 -24.3712 -37.7766 77.9232 -49.8154 2.4151 -4.9226 -17.5096 -5.6530 -3777.6395 -838.7450 -399.8798 348.4004 27.8017 21.8441 -8.9633 48.2915 -7.1958 -776.8036 -787.6542 -209.9374 18.3559 15.9357 11.8249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction MonocrotophosCONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7582928 RMSD=3.973e-09 Dipole=-0.0533636,0.4332961,-3.5162272 Quadrupole=4.6205488,2.9164087,-7.5369575,16.1500169,-1.1615525,-7.1488683 PG=C01 [X(C7H14N1O5P1)] 0 -1.8996426446 0.4682059048 0.3274149647 0 -0.6152759405 -0.0637829806 -0.5044693585 0 -2.7572997569 1.1298360806 -0.8343070491 0 -2.7660013492 -0.7937274999 0.7456153914 0 -1.5481570518 1.3068490497 1.5017196273 0 3.4028135704 -1.0618031281 0.882101015 0 3.9991854497 0.6009827436 -0.5304841634 0 0.5826985298 -0.5210847414 0.0741599357 0 1.6796996728 0.1370859985 -0.318204739 0 0.4218245836 -1.7000927987 0.9667196551 0 3.0714442617 -0.1749430356 0.0707012891 0 -2.2580466919 2.2659801146 -1.6030463161 0 -3.1700160784 -1.8131232814 -0.2187688521 0 5.4224166378 0.4513388461 -0.2642606749 0 1.5353388969 0.9733143698 -0.9933717615 0 1.3869352849 -2.1260695877 1.2231471203 0 -0.1988926512 -2.4492393413 0.4676051101 0 -0.091186534 -1.409328216 1.8898476783 0 3.6976536188 1.3144934962 -1.1783460875 0 -1.3867742554 1.9605452716 -2.183189866 0 -2.0078695147 3.0896987983 -0.9334434224 0 -3.0724654526 2.5518429453 -2.264018717 0 -2.2998663708 -2.1736709495 -0.7679170484 0 -3.9117909005 -1.3964878418 -0.9002279255 0 -3.6032280416 -2.6176378388 0.3705008978 0 5.768625392 -0.5482431448 -0.5374029897 0 5.6414862428 0.6152154831 0.7935315699 0 5.9629951907 1.1874261232 -0.8565328933 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8996,.4682,.3274;-.6153,-.0638,-.5045;-2.7573,1.1298,-.8343;-2.766,-.7937,.7456;-1.5482,1.3068,1.5017;3.4028,-1.0618,.8821;3.9992,.601,-.5305;.5827,-.5211,.0742;1.6797,.1371,-.3182;.4218,-1.7001,.9667;3.0714,-.1749,.0707;-2.258,2.266,-1.603;-3.17,-1.8131,-.2188;5.4224,.4513,-.2643;1.5353,.9733,-.9934;1.3869,-2.1261,1.2231;-.1989,-2.4492,.4676;-.0912,-1.4093,1.8898;3.6977,1.3145,-1.1783;-1.3868,1.9605,-2.1832;-2.0079,3.0897,-.9334;-3.0725,2.5518,-2.264;-2.2999,-2.1737,-.7679;-3.9118,-1.3965,-.9002;-3.6032,-2.6176,.3705;5.7686,-.5482,-.5374;5.6415,.6152,.7935;5.963,1.1874,-.8565; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #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 Monocrotophos CONF14 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 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1105.5558962552 28 28 28 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 -0.0252603937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.620075 0.000000 1.588373 2.474224 0.000000 1.586803 2.592518 2.489242 0.000000 1.485212 2.602632 2.636357 2.543081 0.000000 5.546589 4.366196 6.759906 6.176145 5.523274 0.000000 5.962365 4.662172 6.783958 7.024343 5.949883 2.261838 0.000000 2.684186 1.406798 3.834898 3.426219 3.149574 2.982984 3.646507 0.000000 3.652144 2.311267 4.575902 4.665017 3.885811 2.418096 2.374927 1.338114 0.000000 3.240284 2.432588 4.621583 3.321539 3.634385 3.049733 4.509332 1.487482 2.570702 0.000000 5.019088 3.732972 6.041171 5.908822 5.058086 1.246874 1.350625 2.512704 1.478365 3.185815 0.000000 2.662166 3.055055 1.459807 3.890506 3.326176 7.021071 6.563197 4.318632 4.657129 5.432784 6.096147 0.000000 2.667701 3.109423 3.034836 1.460285 3.914682 6.706600 7.571164 3.979703 5.228092 3.784109 6.459354 4.403067 0.000000 7.345946 6.064386 8.227580 8.343874 7.241511 2.771740 1.455629 4.948031 3.756274 5.581209 2.455911 8.004673 8.885930 0.000000 3.714662 2.437158 4.298435 4.964679 3.980537 3.338647 2.534450 2.068907 1.084421 3.496996 2.193255 4.053697 5.523098 3.989165 0.000000 4.281845 3.353585 5.657625 4.387488 4.525185 2.304938 4.163639 2.131418 2.753788 1.085656 2.823579 6.368937 4.789871 5.014033 3.813287 0.000000 3.379895 2.609350 4.588050 3.067255 4.122876 3.881890 5.284307 2.117419 3.291760 1.093447 4.003131 5.546261 3.115016 6.367739 4.105592 1.786094 0.000000 3.039218 2.796054 4.580015 2.973696 3.106610 3.652994 5.160475 2.130685 3.225357 1.095395 3.851653 5.513935 3.753466 6.205005 4.078667 1.772865 1.765160 0.000000 5.857751 4.577676 6.466752 7.065767 5.890784 3.158981 1.009824 3.826364 2.489632 4.941669 2.042224 6.046161 7.607080 2.134337 2.196867 4.789996 5.661971 5.584651 0.000000 2.965341 2.740660 2.094732 4.250434 3.745921 6.439779 5.795551 3.890108 4.025722 5.156862 5.432867 1.090400 4.612968 7.233607 3.305909 5.999751 5.280528 5.442815 5.222882 0.000000 2.910962 3.473871 2.100604 4.298256 3.052852 7.057383 6.514660 4.556760 4.763886 5.697029 6.120917 1.090628 5.089107 7.913147 4.127590 6.586336 5.992927 5.646759 5.980328 1.795164 0.000000 3.525987 3.996910 2.040958 4.510505 4.249037 8.055169 7.537854 5.316972 5.674532 6.381747 7.115751 1.087143 4.821358 8.976312 5.033702 7.343667 6.382007 6.467883 6.967369 1.788217 1.786920 0.000000 2.887810 2.712725 3.335688 2.100549 4.222598 6.039815 6.887172 3.427727 4.623720 3.262030 5.792165 4.517709 1.090284 8.171781 4.966200 4.190359 2.452864 3.539237 6.950251 4.464132 5.274061 5.016544 0.000000 3.005483 3.577672 2.778400 2.094028 4.320202 7.536057 8.167628 4.681474 5.827123 4.728413 7.155449 4.079521 1.090047 9.536579 5.941032 5.754782 4.094492 4.730931 8.082723 4.392194 4.873591 4.260717 1.794386 0.000000 3.525123 4.026860 4.026254 2.041644 4.572152 7.194927 8.304696 4.690984 5.997678 4.171141 7.113922 5.436371 1.087270 9.554256 6.415603 5.086293 3.409881 4.012837 8.435844 5.691552 6.067877 5.826314 1.786576 1.789181 0.000000 7.783535 6.402342 8.694567 8.634017 7.818868 2.806386 2.109902 5.221933 4.151751 5.672515 2.789970 8.572218 9.033314 1.092534 4.521478 4.978783 6.343114 6.400813 2.858237 7.759019 8.594495 9.526627 8.233815 9.724280 9.640452 0.000000 7.556951 6.425957 8.570548 8.524862 7.257469 2.798552 2.109591 5.234502 4.142501 5.712750 2.784232 8.418505 9.195877 1.092598 4.492405 5.079411 6.603570 6.177720 2.855832 7.750305 8.223026 9.435682 8.560438 9.908626 9.802808 1.772339 0.000000 7.983739 6.705455 8.720513 9.093252 7.873565 3.825756 2.075276 5.721258 4.442931 6.508962 3.328195 8.325028 9.634414 1.088502 4.434942 6.020353 7.276506 7.137146 2.291611 7.508451 8.195074 9.245658 8.920746 10.207346 10.368064 1.775436 1.775811 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,.1597,.463;-.6797,.1047,-.518;-2.865,1.2402,-.279;-2.7853,-1.1865,.2697;-1.6259,.3949,1.8891;3.3904,-1.2613,.2767;3.9092,.879,-.239;.5417,-.5193,-.2051;1.61,.2846,-.2594;.4339,-1.9784,.0633;3.0172,-.1175,-.0507;-2.4157,2.6179,-.4557;-3.1704,-1.6792,-1.0499;5.3406,.6781,-.067;1.4275,1.3289,-.4877;1.4165,-2.4385,.1022;-.1694,-2.4463,-.7194;-.0739,-2.1515,1.0183;3.5741,1.7957,-.498;-1.544,2.6372,-1.1105;-2.1825,3.0623,.5125;-3.2494,3.1398,-.9188;-2.2975,-1.723,-1.7017;-3.9361,-1.0286,-1.4726;-3.5674,-2.6778,-.8847;5.7154,-.0794,-.7594;5.5707,.3581,.952;5.8472,1.6208,-.2655; 1.1947684 0.2854862 0.2538457 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75829277234 -1047.75829277 1 1.044459559193e+03 -4.678296720507e+03 1.480533064011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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 4.9230 251.85 0.0007 0.000 57 60 0.58193 58 60 0.38426 -1047.57737720 2 Singlet-A 5.4658 226.84 0.6410 0.000 58 60 -0.12599 59 60 0.68885 3 Singlet-A 5.7687 214.93 0.1597 0.000 57 60 -0.38710 58 60 0.56764 59 60 0.10639 4 Singlet-A 6.2544 198.24 0.0013 0.000 59 61 0.65172 59 62 0.23910 5 Singlet-A 6.5821 188.37 0.0016 0.000 57 61 0.19901 58 61 -0.35032 58 62 -0.11808 59 61 -0.18692 59 62 0.51160 6 Singlet-A 6.7029 184.97 0.0136 0.000 55 60 0.27380 56 60 0.63630 7 Singlet-A 6.7611 183.38 0.0417 0.000 57 61 0.51950 57 62 0.19620 58 61 0.37156 58 62 0.16091 8 Singlet-A 6.7815 182.83 0.0002 0.000 53 60 0.20238 55 60 0.59362 56 60 -0.29557 9 Singlet-A 6.7973 182.40 0.0006 0.000 57 61 -0.31045 57 62 -0.15257 58 61 0.36855 58 62 0.18530 59 61 -0.14057 59 62 0.38845 59 64 -0.13619 10 Singlet-A 6.9777 177.69 0.0048 0.000 58 61 0.11723 59 63 0.24122 59 64 0.58379 59 65 -0.12099 59 66 0.18140 PT6073.700S 2024-05-16T20:38:19.000 -77.21710 -19.17905 -19.17134 -19.17129 -19.11053 -19.09780 -14.34484 -10.28559 -10.26731 -10.22793 -10.22694 -10.19575 -10.18207 -10.16998 -6.69687 -4.85965 -4.85895 -4.85734 -1.12465 -1.06695 -1.05350 -1.04452 -0.99499 -0.92766 -0.81394 -0.74255 -0.73576 -0.71003 -0.70130 -0.64700 -0.59292 -0.56619 -0.54051 -0.52918 -0.51095 -0.49988 -0.48043 -0.47531 -0.46616 -0.46101 -0.45516 -0.45155 -0.44011 -0.43308 -0.42236 -0.40085 -0.39373 -0.39171 -0.38852 -0.37878 -0.37096 -0.35429 -0.35141 -0.33495 -0.32747 -0.31929 -0.27727 -0.27659 -0.26014 -0.04603 -0.00177 0.01089 0.01896 0.01968 0.03089 0.03538 0.03882 0.04474 0.05437 0.05546 0.05965 0.06235 0.06621 0.06913 0.07694 0.07827 0.08344 0.08922 0.09204 0.09810 0.10220 0.10456 0.11146 0.11441 0.11656 0.12094 0.12965 0.13377 0.13678 0.13816 0.14589 0.15709 0.15984 0.16718 0.17120 0.17283 0.17630 0.18414 0.18754 0.19171 0.19440 0.20006 0.20342 0.20498 0.20841 0.22129 0.22538 0.22624 0.22898 0.23002 0.23739 0.24392 0.24696 0.25020 0.26120 0.26589 0.27001 0.27713 0.27912 0.28433 0.28576 0.28732 0.29173 0.29856 0.30176 0.30921 0.31292 0.31989 0.32678 0.33246 0.33524 0.34020 0.34264 0.35171 0.35603 0.37185 0.37897 0.38767 0.39213 0.40460 0.41543 0.42155 0.42695 0.43942 0.44488 0.45578 0.46698 0.47007 0.48123 0.49729 0.50817 0.52010 0.53583 0.54315 0.54785 0.55975 0.56902 0.58074 0.58934 0.59148 0.60645 0.61329 0.62658 0.63247 0.64690 0.65338 0.65749 0.66645 0.66869 0.68001 0.68512 0.69091 0.69765 0.70506 0.72134 0.72369 0.73578 0.74055 0.75072 0.77624 0.78053 0.80132 0.82270 0.84873 0.85357 0.86067 0.87318 0.91193 0.92345 0.93454 0.94536 0.95102 0.96656 0.98167 0.99670 1.00607 1.01021 1.03247 1.03495 1.04581 1.06742 1.07717 1.08418 1.09649 1.12356 1.13176 1.14976 1.16041 1.17062 1.18660 1.19197 1.19671 1.21364 1.21836 1.24315 1.25080 1.26756 1.27939 1.28419 1.30846 1.35628 1.36384 1.38886 1.41708 1.43636 1.44879 1.45705 1.45810 1.46988 1.48031 1.48757 1.52188 1.53269 1.54473 1.55088 1.55712 1.56225 1.56973 1.57676 1.58395 1.59213 1.60163 1.60643 1.62866 1.64323 1.65221 1.66331 1.67896 1.68580 1.69860 1.71340 1.71869 1.74214 1.74912 1.75213 1.76513 1.76724 1.78242 1.79829 1.81190 1.83052 1.84211 1.84556 1.87682 1.89421 1.93003 1.98444 1.99044 1.99709 2.00787 2.01771 2.02086 2.07197 2.07842 2.09304 2.11267 2.12463 2.15203 2.15633 2.17771 2.19524 2.23456 2.28575 2.32892 2.36261 2.40451 2.43208 2.44603 2.45598 2.47402 2.48978 2.49300 2.49569 2.50621 2.51743 2.52293 2.53202 2.53601 2.54885 2.55552 2.56257 2.57227 2.59865 2.60804 2.61779 2.63442 2.66022 2.67282 2.70600 2.71647 2.74629 2.76047 2.77601 2.79355 2.81184 2.82322 2.84542 2.84853 2.85908 2.86687 2.86962 2.89025 2.90401 2.94554 2.95659 2.96910 2.97137 2.98956 3.00494 3.00785 3.02809 3.04916 3.05971 3.07669 3.08182 3.10457 3.11552 3.13595 3.18926 3.24113 3.29375 3.33128 3.35941 3.37822 3.44646 3.45072 3.58917 3.60690 3.63612 3.65510 3.74295 3.78579 3.79074 3.80541 3.81011 3.81708 3.81948 3.88366 3.90946 3.92336 3.96834 4.00775 4.05891 4.14349 4.39108 4.85222 4.98630 4.99023 5.00124 5.01795 5.03986 5.04942 5.05943 5.08056 5.12661 5.21795 5.25055 5.25523 5.44370 5.46025 5.59897 5.77350 7.29592 13.95688 13.97307 14.10903 23.67302 23.85284 23.90261 23.91023 23.93691 23.98386 24.21401 35.59919 49.87578 49.88209 49.90928 49.93582 50.02681 163.38747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.607153 -0.220979 -0.308898 -0.240487 -0.353770 -0.565339 -0.262270 -0.128217 0.306081 -0.643186 -0.071089 -0.322457 -0.349556 -0.262530 0.176965 0.194304 0.202240 0.211568 0.333772 0.199077 0.200204 0.190736 0.200839 0.195937 0.191856 0.174096 0.173581 0.170368 -0.00000 -0.3120 4.9867 -7.4929 9.0060 -80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193 4.7322 10.2717 -15.0039 19.9644 8.3674 0.2193 33.4254 36.6610 -24.3712 -37.7766 77.9232 -49.8154 2.4151 -4.9226 -17.5096 -5.6530 -3777.6395 -838.7450 -399.8798 348.4004 27.8017 21.8441 -8.9633 48.2915 -7.1958 -776.8036 -787.6542 -209.9374 18.3559 15.9357 11.8249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Monocrotophos CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7582928 RMSD=3.890e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.8996426446 0.4682059048 0.3274149647 0 -0.6152759405 -0.0637829806 -0.5044693585 0 -2.7572997569 1.1298360806 -0.8343070491 0 -2.7660013492 -0.7937274999 0.7456153914 0 -1.5481570518 1.3068490497 1.5017196273 0 3.4028135704 -1.0618031281 0.882101015 0 3.9991854497 0.6009827436 -0.5304841634 0 0.5826985298 -0.5210847414 0.0741599357 0 1.6796996728 0.1370859985 -0.318204739 0 0.4218245836 -1.7000927987 0.9667196551 0 3.0714442617 -0.1749430356 0.0707012891 0 -2.2580466919 2.2659801146 -1.6030463161 0 -3.1700160784 -1.8131232814 -0.2187688521 0 5.4224166378 0.4513388461 -0.2642606749 0 1.5353388969 0.9733143698 -0.9933717615 0 1.3869352849 -2.1260695877 1.2231471203 0 -0.1988926512 -2.4492393413 0.4676051101 0 -0.091186534 -1.409328216 1.8898476783 0 3.6976536188 1.3144934962 -1.1783460875 0 -1.3867742554 1.9605452716 -2.183189866 0 -2.0078695147 3.0896987983 -0.9334434224 0 -3.0724654526 2.5518429453 -2.264018717 0 -2.2998663708 -2.1736709495 -0.7679170484 0 -3.9117909005 -1.3964878418 -0.9002279255 0 -3.6032280416 -2.6176378388 0.3705008978 0 5.768625392 -0.5482431448 -0.5374029897 0 5.6414862428 0.6152154831 0.7935315699 0 5.9629951907 1.1874261232 -0.8565328933 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8996,.4682,.3274;-.6153,-.0638,-.5045;-2.7573,1.1298,-.8343;-2.766,-.7937,.7456;-1.5482,1.3068,1.5017;3.4028,-1.0618,.8821;3.9992,.601,-.5305;.5827,-.5211,.0742;1.6797,.1371,-.3182;.4218,-1.7001,.9667;3.0714,-.1749,.0707;-2.258,2.266,-1.603;-3.17,-1.8131,-.2188;5.4224,.4513,-.2643;1.5353,.9733,-.9934;1.3869,-2.1261,1.2231;-.1989,-2.4492,.4676;-.0912,-1.4093,1.8898;3.6977,1.3145,-1.1783;-1.3868,1.9605,-2.1832;-2.0079,3.0897,-.9334;-3.0725,2.5518,-2.264;-2.2999,-2.1737,-.7679;-3.9118,-1.3965,-.9002;-3.6032,-2.6176,.3705;5.7686,-.5482,-.5374;5.6415,.6152,.7935;5.963,1.1874,-.8565; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #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 Monocrotophos CONF14 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 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 980 764 59 59 1105.5558962552 28 28 28 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 -0.0252603937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.620075 0.000000 1.588373 2.474224 0.000000 1.586803 2.592518 2.489242 0.000000 1.485212 2.602632 2.636357 2.543081 0.000000 5.546589 4.366196 6.759906 6.176145 5.523274 0.000000 5.962365 4.662172 6.783958 7.024343 5.949883 2.261838 0.000000 2.684186 1.406798 3.834898 3.426219 3.149574 2.982984 3.646507 0.000000 3.652144 2.311267 4.575902 4.665017 3.885811 2.418096 2.374927 1.338114 0.000000 3.240284 2.432588 4.621583 3.321539 3.634385 3.049733 4.509332 1.487482 2.570702 0.000000 5.019088 3.732972 6.041171 5.908822 5.058086 1.246874 1.350625 2.512704 1.478365 3.185815 0.000000 2.662166 3.055055 1.459807 3.890506 3.326176 7.021071 6.563197 4.318632 4.657129 5.432784 6.096147 0.000000 2.667701 3.109423 3.034836 1.460285 3.914682 6.706600 7.571164 3.979703 5.228092 3.784109 6.459354 4.403067 0.000000 7.345946 6.064386 8.227580 8.343874 7.241511 2.771740 1.455629 4.948031 3.756274 5.581209 2.455911 8.004673 8.885930 0.000000 3.714662 2.437158 4.298435 4.964679 3.980537 3.338647 2.534450 2.068907 1.084421 3.496996 2.193255 4.053697 5.523098 3.989165 0.000000 4.281845 3.353585 5.657625 4.387488 4.525185 2.304938 4.163639 2.131418 2.753788 1.085656 2.823579 6.368937 4.789871 5.014033 3.813287 0.000000 3.379895 2.609350 4.588050 3.067255 4.122876 3.881890 5.284307 2.117419 3.291760 1.093447 4.003131 5.546261 3.115016 6.367739 4.105592 1.786094 0.000000 3.039218 2.796054 4.580015 2.973696 3.106610 3.652994 5.160475 2.130685 3.225357 1.095395 3.851653 5.513935 3.753466 6.205005 4.078667 1.772865 1.765160 0.000000 5.857751 4.577676 6.466752 7.065767 5.890784 3.158981 1.009824 3.826364 2.489632 4.941669 2.042224 6.046161 7.607080 2.134337 2.196867 4.789996 5.661971 5.584651 0.000000 2.965341 2.740660 2.094732 4.250434 3.745921 6.439779 5.795551 3.890108 4.025722 5.156862 5.432867 1.090400 4.612968 7.233607 3.305909 5.999751 5.280528 5.442815 5.222882 0.000000 2.910962 3.473871 2.100604 4.298256 3.052852 7.057383 6.514660 4.556760 4.763886 5.697029 6.120917 1.090628 5.089107 7.913147 4.127590 6.586336 5.992927 5.646759 5.980328 1.795164 0.000000 3.525987 3.996910 2.040958 4.510505 4.249037 8.055169 7.537854 5.316972 5.674532 6.381747 7.115751 1.087143 4.821358 8.976312 5.033702 7.343667 6.382007 6.467883 6.967369 1.788217 1.786920 0.000000 2.887810 2.712725 3.335688 2.100549 4.222598 6.039815 6.887172 3.427727 4.623720 3.262030 5.792165 4.517709 1.090284 8.171781 4.966200 4.190359 2.452864 3.539237 6.950251 4.464132 5.274061 5.016544 0.000000 3.005483 3.577672 2.778400 2.094028 4.320202 7.536057 8.167628 4.681474 5.827123 4.728413 7.155449 4.079521 1.090047 9.536579 5.941032 5.754782 4.094492 4.730931 8.082723 4.392194 4.873591 4.260717 1.794386 0.000000 3.525123 4.026860 4.026254 2.041644 4.572152 7.194927 8.304696 4.690984 5.997678 4.171141 7.113922 5.436371 1.087270 9.554256 6.415603 5.086293 3.409881 4.012837 8.435844 5.691552 6.067877 5.826314 1.786576 1.789181 0.000000 7.783535 6.402342 8.694567 8.634017 7.818868 2.806386 2.109902 5.221933 4.151751 5.672515 2.789970 8.572218 9.033314 1.092534 4.521478 4.978783 6.343114 6.400813 2.858237 7.759019 8.594495 9.526627 8.233815 9.724280 9.640452 0.000000 7.556951 6.425957 8.570548 8.524862 7.257469 2.798552 2.109591 5.234502 4.142501 5.712750 2.784232 8.418505 9.195877 1.092598 4.492405 5.079411 6.603570 6.177720 2.855832 7.750305 8.223026 9.435682 8.560438 9.908626 9.802808 1.772339 0.000000 7.983739 6.705455 8.720513 9.093252 7.873565 3.825756 2.075276 5.721258 4.442931 6.508962 3.328195 8.325028 9.634414 1.088502 4.434942 6.020353 7.276506 7.137146 2.291611 7.508451 8.195074 9.245658 8.920746 10.207346 10.368064 1.775436 1.775811 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,.1597,.463;-.6797,.1047,-.518;-2.865,1.2402,-.279;-2.7853,-1.1865,.2697;-1.6259,.3949,1.8891;3.3904,-1.2613,.2767;3.9092,.879,-.239;.5417,-.5193,-.2051;1.61,.2846,-.2594;.4339,-1.9784,.0633;3.0172,-.1175,-.0507;-2.4157,2.6179,-.4557;-3.1704,-1.6792,-1.0499;5.3406,.6781,-.067;1.4275,1.3289,-.4877;1.4165,-2.4385,.1022;-.1694,-2.4463,-.7194;-.0739,-2.1515,1.0183;3.5741,1.7957,-.498;-1.544,2.6372,-1.1105;-2.1825,3.0623,.5125;-3.2494,3.1398,-.9188;-2.2975,-1.723,-1.7017;-3.9361,-1.0286,-1.4726;-3.5674,-2.6778,-.8847;5.7154,-.0794,-.7594;5.5707,.3581,.952;5.8472,1.6208,-.2655; 1.1947684 0.2854862 0.2538457 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= 680 RedAO= T EigKep= 1.74D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 757 757 757 757 757 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.76248517184 -1047.84534582191 -0.082860650070 -1047.84503456413 0.000311257777 -1047.84696295150 -0.001928387366 -1047.84702462255 -0.000061671054 -1047.84703114989 -0.000006527335 -1047.84703214827 -0.000000998381 -1047.84703218864 -0.000000040376 -1047.84703219395 -0.000000005306 -1047.84703219399 -0.000000000045 -1047.84703219404 -0.000000000045 -1047.84703219415 -0.000000000110 -1047.84703219 12 1.044159426262e+03 -4.678700919061e+03 1.481148656074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245539927 LenY= 4244955467 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. PT6694.100S 2024-05-16T20:43:02.000 -77.19694 -19.17695 -19.16896 -19.16891 -19.10640 -19.09647 -14.34337 -10.28244 -10.26496 -10.22528 -10.22436 -10.19403 -10.17963 -10.16811 -6.67250 -4.83590 -4.83517 -4.83292 -1.11557 -1.06072 -1.04713 -1.04070 -0.98575 -0.92531 -0.81052 -0.73967 -0.73161 -0.70661 -0.69928 -0.64223 -0.59067 -0.56239 -0.53633 -0.52497 -0.50904 -0.49629 -0.47802 -0.47378 -0.46456 -0.45960 -0.45409 -0.44997 -0.43843 -0.42991 -0.42039 -0.39900 -0.39286 -0.39082 -0.38722 -0.37617 -0.36887 -0.35259 -0.34999 -0.33313 -0.32611 -0.31795 -0.27629 -0.27571 -0.25946 -0.04484 -0.00185 0.01064 0.01822 0.01903 0.02990 0.03455 0.03794 0.04390 0.05275 0.05466 0.05850 0.06141 0.06485 0.06834 0.07584 0.07832 0.08244 0.08814 0.09078 0.09628 0.10084 0.10453 0.11180 0.11279 0.11461 0.12011 0.12782 0.13066 0.13507 0.13592 0.14238 0.15179 0.15656 0.16362 0.16631 0.16875 0.17187 0.18000 0.18433 0.18731 0.18996 0.19440 0.19791 0.19987 0.20240 0.21511 0.21780 0.22002 0.22130 0.22230 0.22686 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4.25067 4.26194 4.26819 4.26868 4.27973 4.28293 4.29706 4.31764 4.32732 4.34602 4.34828 4.36209 4.36990 4.37986 4.38954 4.39992 4.40330 4.42190 4.42644 4.43704 4.44944 4.46781 4.47912 4.49616 4.49683 4.51469 4.54568 4.54969 4.55664 4.58237 4.59524 4.62490 4.63853 4.71446 4.73101 4.73352 4.75573 4.76802 4.77800 4.81738 4.86654 4.94263 4.95141 5.01349 5.03297 5.03729 5.04792 5.05356 5.07446 5.09792 5.11518 5.14168 5.14712 5.15002 5.16354 5.17998 5.22141 5.24074 5.25277 5.27436 5.27962 5.30796 5.32327 5.32578 5.33317 5.36191 5.37186 5.39520 5.43146 5.45736 5.48557 5.50774 5.52641 5.55185 5.56399 5.58408 5.58647 5.60161 5.62395 5.63433 5.67158 5.70340 5.71535 5.74124 5.75920 5.76089 5.76539 5.77084 5.78829 5.80390 5.81759 5.82810 5.84743 5.85586 5.87385 5.90666 5.95941 5.97165 6.01542 6.11472 6.16426 6.25083 6.27351 6.29883 6.33170 6.39813 6.45894 6.52903 6.62058 6.82315 6.95300 7.10353 7.17095 7.26391 7.27446 7.28280 7.29110 7.33151 7.33589 7.34418 7.35058 7.38435 7.38877 7.46265 7.51226 7.57984 7.67188 7.70658 7.80113 7.87838 7.90796 7.92283 7.93479 7.94226 7.95223 7.99184 8.00228 8.07052 8.07813 8.10962 8.12476 8.12849 8.23990 8.41567 8.47106 8.50290 8.63829 10.36198 10.59306 10.79216 11.18460 11.31378 14.15700 14.20131 14.22962 14.36409 14.36771 14.38197 14.38349 14.40213 14.40875 14.41626 14.42434 14.44653 14.46505 14.48120 14.49937 14.50565 14.52275 14.58634 14.64503 14.65361 14.81017 14.83078 14.83933 14.87871 14.88813 15.00507 15.08426 15.14768 24.25563 24.26185 24.29867 24.37584 24.55075 25.13245 25.74444 36.13251 50.11947 50.13846 50.15165 50.19432 50.41383 164.62119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.947999 -0.641531 -0.520061 -0.495878 -0.521029 -0.918684 -0.757861 0.778732 -0.489927 -0.280108 0.638078 -0.118514 -0.159081 -0.028366 0.152528 0.191718 0.199579 0.194261 0.268425 0.189251 0.183965 0.169582 0.208682 0.179825 0.166813 0.155044 0.155578 0.150978 -0.00000 -0.4997 4.8795 -7.4710 8.9373 -79.9897 -75.2169 -99.7838 19.9887 8.2194 0.0009 5.0071 9.7799 -14.7870 19.9887 8.2194 0.0009 27.0535 35.2226 -23.5458 -37.8319 77.4594 -49.1492 2.0651 -4.6901 -16.8720 -4.7903 -3767.3950 -842.7092 -396.9815 345.3912 24.8126 23.4135 -8.9536 46.1000 -7.4506 -774.0300 -784.9415 -210.0412 15.6988 14.6042 11.5765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-05-16T00:00:00.000 0 Single Point Monocrotophos CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8470322 RMSD=3.057e-09 Dipole=-0.1287009,0.4019356,-3.4907764 Quadrupole=4.8253357,2.5295017,-7.3548373,16.0953442,-1.2638399,-7.0318173 PG=C01 [X(C7H14N1O5P1)] 0 -1.8996426446 0.4682059048 0.3274149647 0 -0.6152759405 -0.0637829806 -0.5044693585 0 -2.7572997569 1.1298360806 -0.8343070491 0 -2.7660013492 -0.7937274999 0.7456153914 0 -1.5481570518 1.3068490497 1.5017196273 0 3.4028135704 -1.0618031281 0.882101015 0 3.9991854497 0.6009827436 -0.5304841634 0 0.5826985298 -0.5210847414 0.0741599357 0 1.6796996728 0.1370859985 -0.318204739 0 0.4218245836 -1.7000927987 0.9667196551 0 3.0714442617 -0.1749430356 0.0707012891 0 -2.2580466919 2.2659801146 -1.6030463161 0 -3.1700160784 -1.8131232814 -0.2187688521 0 5.4224166378 0.4513388461 -0.2642606749 0 1.5353388969 0.9733143698 -0.9933717615 0 1.3869352849 -2.1260695877 1.2231471203 0 -0.1988926512 -2.4492393413 0.4676051101 0 -0.091186534 -1.409328216 1.8898476783 0 3.6976536188 1.3144934962 -1.1783460875 0 -1.3867742554 1.9605452716 -2.183189866 0 -2.0078695147 3.0896987983 -0.9334434224 0 -3.0724654526 2.5518429453 -2.264018717 0 -2.2998663708 -2.1736709495 -0.7679170484 0 -3.9117909005 -1.3964878418 -0.9002279255 0 -3.6032280416 -2.6176378388 0.3705008978 0 5.768625392 -0.5482431448 -0.5374029897 0 5.6414862428 0.6152154831 0.7935315699 0 5.9629951907 1.1874261232 -0.8565328933