Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Tetrachlorvinphos CONF69 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 92 92 512 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H9Cl4O4P)] C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 356.8903609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2265,-1.1327,-2.6421;3.6254,.8875,1.7824;4.4264,-1.5474,-.0399;-2.5515,3.1651,-1.151;-2.0655,-.4754,.9279;-1.973,.3548,-.4636;-3.6181,-.7711,1.0095;-1.4727,-1.8783,.4993;-1.4355,.2087,2.0722;.4491,.4909,-.5912;-.8745,1.1312,-.7186;.8237,-.5863,-1.3922;1.3343,.932,.3831;2.5635,.3191,.5579;2.0445,-1.2122,-1.2244;2.9146,-.7605,-.2438;-1.0172,2.4001,-1.0746;-4.5245,.2428,1.4692;-.9227,-2.7773,1.4716;1.0501,1.7576,1.0214;2.3255,-2.045,-1.8542;-.1711,3.0186,-1.3385;-4.5494,1.0867,.7802;-4.2544,.5928,2.4647;-5.5088,-.2147,1.5079;-1.7057,-3.1912,2.1057;-.1732,-2.2852,2.0895;-.4509,-3.5825,.9159; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488737/Gau-2860336.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488737/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tetrachlorvinphos CONF69 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7216 1.7176 1.7165 1.7162 1.6229 1.5826 1.5821 1.4746 1.3691 1.4356 1.4339 1.4758 1.3937 1.3883 1.3256 1.3822 1.3846 1.0816 1.3898 1.3866 1.0813 1.0808 1.0897 1.0892 1.0861 1.0892 1.0889 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.2859 101.5353 113.8082 102.4671 117.7599 117.4867 119.7023 120.2656 121.06 121.7897 119.6439 118.5213 117.2253 120.4283 122.3441 119.9092 118.8961 121.1775 120.9327 119.2791 119.7828 119.4945 120.8103 119.6873 119.5098 120.5009 119.9885 120.6659 119.1661 120.1676 122.3372 115.7153 121.9473 111.0293 111.2858 106.6257 109.5526 109.1492 109.1215 110.9369 111.4329 106.525 109.6448 109.1718 109.045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 161.0631 -93.546 33.6772 -79.8433 175.504 44.9218 157.7947 -97.7463 33.0023 52.3769 -128.168 65.3865 -56.9293 -175.8258 69.9387 -52.5334 -171.3576 61.8526 -117.5913 -115.6675 64.8886 4.2679 -177.2574 -178.1851 0.2896 177.6538 -1.496 0.0528 -179.0971 3.5305 -176.2964 -177.0431 3.13 178.3698 -1.3006 -0.12 -179.7905 -179.5471 -0.5585 -0.4015 178.5871 -0.5066 179.7041 -179.4817 0.729 179.8144 -0.3931 -0.5134 179.279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 512 A 838 531 2291.6397576813 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= 512 RedAO= T EigKep= 1.17D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 7.30D-07 NBFU= 510 Berny optimization. local minimum Step number 36 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00275 0.00796 0.01121 0.01296 0.01979 0.02140 0.02188 0.02254 0.02287 0.02289 0.02301 0.02471 0.02565 0.02659 0.03216 0.03327 0.03714 0.05495 0.10240 0.10307 0.10745 0.10801 0.13308 0.14790 0.15206 0.15858 0.15970 0.16013 0.16021 0.16056 0.16192 0.16319 0.16745 0.16870 0.18987 0.22035 0.22851 0.23572 0.23868 0.24360 0.24750 0.24977 0.25134 0.25316 0.25424 0.26544 0.27614 0.28766 0.31016 0.32775 0.33946 0.34030 0.34681 0.34889 0.34897 0.35066 0.35236 0.35254 0.35629 0.35917 0.35941 0.36197 0.37139 0.40019 0.41738 0.43808 0.44988 0.47707 0.48107 0.49454 0.50670 0.53885 0.54532 0.58788 0.65044 0.72275 0.85406 -8.37443211e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D42 D43 D44 D45 D46 D47 D48 D49 3.31188 3.30520 3.30254 3.29138 3.09126 2.99387 2.99872 2.80463 2.61939 2.75762 2.75558 2.80058 2.64960 2.63762 2.51452 2.62064 2.62856 2.04469 2.64068 2.63252 2.04413 2.04202 2.06072 2.06211 2.05566 2.06069 2.05931 2.05566 1.75132 1.83683 1.97272 1.76706 2.07138 2.02783 2.12843 2.11200 2.13672 2.13785 2.07984 2.06396 2.04088 2.10454 2.13767 2.10394 2.06322 2.11583 2.11501 2.07826 2.08948 2.06973 2.12637 2.08686 2.08863 2.10228 2.09226 2.12390 2.06337 2.09591 2.15027 2.00373 2.12913 1.91242 1.92577 1.84174 1.93330 1.92608 1.92254 1.91941 1.92948 1.83563 1.92915 1.92487 1.92334 2.97260 -1.48175 0.74866 -1.11111 -2.99580 1.04578 2.16037 -2.30563 -0.03632 0.92658 -2.22987 1.22867 -0.90448 -2.98086 1.14815 -0.98693 -3.06266 1.03977 -2.08666 -2.04130 1.11545 0.09466 -3.06905 -3.10693 0.01255 3.07989 -0.02989 -0.00375 -3.11353 0.06843 -3.06100 -3.08887 0.06489 3.11424 -0.02184 -0.00574 3.14137 -3.13072 -0.01166 -0.02114 3.09792 -0.00298 3.13691 -3.12129 0.01860 3.12993 -0.01002 -0.01715 3.12609 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00017 -0.00017 -0.00016 0.00011 0.00018 -0.00005 -0.00005 -0.00004 0.00022 0.00023 0.00022 -0.00006 -0.00014 -0.00010 -0.00017 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00009 -0.00001 0.00005 -0.00004 -0.00003 0.00004 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00009 0.00004 0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00010 0.00007 0.00011 0.00001 0.00001 0.00001 -0.00014 -0.00016 -0.00017 -0.00027 -0.00035 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00006 0.00005 0.00013 0.00005 0.00006 -0.00002 -0.00001 -0.00002 -0.00018 0.00004 -0.00011 0.00009 0.00009 0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00006 0.00013 0.00010 0.00000 0.00001 0.00003 0.00004 0.00000 -0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00006 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00012 0.00010 0.00013 0.00001 -0.00001 -0.00001 -0.00032 -0.00033 -0.00034 -0.00016 -0.00017 -0.00002 -0.00002 -0.00002 0.00023 0.00024 0.00024 -0.00009 -0.00008 -0.00006 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00009 0.00004 -0.00006 0.00006 0.00006 0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00008 0.00006 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 3.31187 3.30520 3.30256 3.29139 3.09127 2.99386 2.99873 2.80462 2.61937 2.75759 2.75556 2.80061 2.64960 2.63763 2.51453 2.62065 2.62857 2.04469 2.64069 2.63252 2.04412 2.04201 2.06073 2.06212 2.05567 2.06069 2.05931 2.05566 1.75131 1.83685 1.97271 1.76703 2.07138 2.02785 2.12849 2.11203 2.13676 2.13785 2.07983 2.06397 2.04089 2.10455 2.13765 2.10393 2.06323 2.11582 2.11500 2.07827 2.08948 2.06973 2.12637 2.08686 2.08863 2.10228 2.09226 2.12391 2.06335 2.09592 2.15026 2.00373 2.12915 1.91243 1.92578 1.84175 1.93328 1.92607 1.92253 1.91941 1.92949 1.83564 1.92915 1.92486 1.92334 2.97273 -1.48165 0.74879 -1.11110 -2.99581 1.04577 2.16006 -2.30595 -0.03666 0.92642 -2.23004 1.22865 -0.90450 -2.98088 1.14839 -0.98669 -3.06242 1.03968 -2.08674 -2.04136 1.11541 0.09467 -3.06903 -3.10695 0.01253 3.07990 -0.02998 -0.00371 -3.11359 0.06848 -3.06094 -3.08882 0.06494 3.11423 -0.02182 -0.00575 3.14138 -3.13075 -0.01170 -0.02106 3.09798 -0.00300 3.13691 -3.12128 0.01862 3.12995 -0.01001 -0.01715 3.12607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000986 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.168139e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7526 1.749 1.7476 1.7417 1.6358 1.5843 1.5869 1.4841 1.3861 1.4593 1.4582 1.482 1.4021 1.3958 1.3306 1.3868 1.391 1.082 1.3974 1.3931 1.0817 1.0806 1.0905 1.0912 1.0878 1.0905 1.0897 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.343 105.2425 113.0286 101.245 118.6815 116.1861 121.9501 121.0086 122.4252 122.4899 119.1661 118.2562 116.9338 120.5813 122.4792 120.5469 118.2135 121.2279 121.1812 119.0753 119.7186 118.5869 121.8318 119.5682 119.6699 120.4517 119.8777 121.6908 118.2222 120.087 123.2012 114.8052 121.9902 109.5733 110.3383 105.5239 110.7698 110.3562 110.1533 109.9743 110.5513 105.1736 110.5323 110.2867 110.1995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 170.3175 -84.898 42.8949 -63.6618 -171.6467 59.9188 123.7801 -132.1026 -2.0813 53.0894 -127.762 70.3976 -51.8231 -170.7907 65.7844 -56.5467 -175.4776 59.5745 -119.5567 -116.958 63.9108 5.4233 -175.8437 -178.0141 0.7188 176.4649 -1.7125 -0.2148 -178.3922 3.9207 -175.3821 -176.979 3.7182 178.433 -1.2513 -0.3287 179.9871 -179.3772 -0.6682 -1.2113 177.4977 -0.1709 179.7317 -178.8367 1.066 179.3316 -0.5744 -0.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0373367485 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2265,-1.1327,-2.6421;3.6254,.8875,1.7824;4.4264,-1.5474,-.0399;-2.5515,3.1651,-1.151;-2.0655,-.4754,.9279;-1.973,.3548,-.4636;-3.6181,-.7711,1.0095;-1.4727,-1.8783,.4993;-1.4355,.2087,2.0722;.4491,.4909,-.5912;-.8745,1.1312,-.7186;.8237,-.5863,-1.3922;1.3343,.932,.3831;2.5635,.3191,.5579;2.0445,-1.2122,-1.2244;2.9146,-.7605,-.2438;-1.0172,2.4001,-1.0746;-4.5245,.2428,1.4692;-.9227,-2.7773,1.4716;1.0501,1.7576,1.0214;2.3255,-2.045,-1.8543;-.1711,3.0186,-1.3385;-4.5494,1.0867,.7802;-4.2544,.5928,2.4647;-5.5088,-.2147,1.5079;-1.7057,-3.1912,2.1057;-.1732,-2.2852,2.0895;-.4509,-3.5825,.9159; 0.000000 6.204422 0.000000 5.347245 3.145018 0.000000 5.108894 7.207391 8.493162 0.000000 4.069262 5.913848 6.650565 4.220343 0.000000 3.163712 6.055586 6.689547 2.950451 1.622938 0.000000 4.996811 7.471002 8.149672 4.615087 1.582605 2.478687 0.000000 3.460828 5.940224 5.932896 5.415077 1.582129 2.482738 2.467558 0.000000 5.048402 5.114410 6.473537 4.513834 1.474604 2.596253 2.617830 2.613648 0.000000 2.701628 3.985025 4.503093 4.058110 3.092629 2.429241 4.549353 3.239657 3.274926 0.000000 3.040559 5.153957 5.977848 2.671404 2.590454 1.369135 3.759292 3.301185 2.992383 1.475780 0.000000 1.721576 4.483264 3.966348 5.052068 3.707084 3.093465 5.052902 3.243520 4.211692 1.393656 2.507426 0.000000 3.981343 2.684969 3.985871 4.737092 3.719698 3.462420 5.274376 3.973707 3.323876 1.388344 2.476332 2.391134 0.000000 4.486877 1.717587 2.703942 6.097873 4.711225 4.650237 6.293203 4.595939 4.277552 2.412665 3.756178 2.765778 1.384621 0.000000 2.678395 3.993599 2.681184 6.347452 4.697560 4.378896 6.103249 3.973068 4.999715 2.418061 3.777274 1.382152 2.772356 2.406395 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0.000000 4.351554 5.356765 6.608459 2.392311 4.575301 3.332916 5.635318 5.389908 4.596436 2.707815 2.107486 3.740011 3.095827 4.285096 4.777224 5.000120 1.080791 5.877194 6.484956 2.941156 5.669082 0.000000 5.943592 8.238413 9.390221 3.470051 2.938006 2.953097 2.090759 4.282074 3.483744 5.217359 3.969110 6.032328 5.899166 7.157701 7.265227 7.757067 4.200291 1.089705 5.344264 5.644685 8.000746 5.233691 0.000000 6.729149 7.914787 9.284934 4.752880 2.880001 3.719733 2.093490 4.207986 2.871923 5.609987 4.674119 6.484865 5.973470 7.084863 7.519578 7.782173 5.125711 1.089196 4.841893 5.619393 8.300973 6.084635 1.779958 0.000000 6.779997 9.204521 10.142951 5.219033 3.501544 4.088146 2.032928 4.480505 4.133936 6.356123 5.314657 6.974906 7.029101 8.145523 8.093996 8.620877 5.803544 1.086060 5.253575 6.866224 8.719492 6.859123 1.772969 1.772249 0.000000 5.382166 6.720189 6.701356 7.191990 2.982025 4.387147 3.273514 2.087780 3.410850 5.047248 5.229807 5.041749 5.404634 5.739689 5.391666 5.725015 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163.44344 215.76090 215.78682 215.81387 215.85304 1-A. 0.4611 -1.4121 0.5866 1.5972 -139.1060 -132.8363 -152.2339 -2.8244 -9.0086 -1.0391 2.2861 8.5558 -10.8419 -2.8244 -9.0086 -1.0391 126.7078 -47.1726 12.2053 -1.6937 -35.4735 -18.0550 -2.0633 -3.0068 -8.3940 9.5632 -5661.0924 -1922.2121 -1647.1652 -95.2184 -166.5252 -35.3378 9.2509 23.6724 -32.8344 -1390.8428 -1247.1757 -632.5480 29.2134 -16.1402 -0.7322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.255,-1.9388,-.1875;-2.4746,3.3601,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; 0.000000 6.280701 0.000000 5.384071 3.237972 0.000000 5.220875 7.234126 8.587698 0.000000 4.098150 6.022502 6.722585 4.279967 0.000000 3.199373 6.095065 6.730496 3.002560 1.635826 0.000000 4.846766 7.601620 8.136048 4.750899 1.584290 2.473157 0.000000 3.545863 5.852817 5.830599 5.525457 1.586856 2.561044 2.451242 0.000000 5.204929 5.420364 6.775919 4.488942 1.484148 2.603477 2.640011 2.607564 0.000000 2.745036 4.019698 4.550381 4.100431 3.164456 2.445129 4.571530 3.229808 3.496942 0.000000 3.102491 5.177031 6.029978 2.709666 2.645194 1.386123 3.803790 3.342429 3.097927 1.482005 0.000000 1.752570 4.528638 3.997316 5.118931 3.746403 3.105218 4.979079 3.233918 4.416917 1.402110 2.528752 0.000000 4.027728 2.705945 4.035299 4.766635 3.818249 3.487515 5.370074 3.919741 3.609643 1.395769 2.482073 2.401469 0.000000 4.531921 1.749034 2.751867 6.138675 4.799010 4.675459 6.359526 4.507917 4.577362 2.427627 3.770987 2.780090 1.390975 0.000000 2.700498 4.043901 2.701374 6.416044 4.733591 4.390215 6.022153 3.912751 5.234211 2.430067 3.799414 1.386784 2.782240 2.417667 0.000000 4.003226 2.754990 1.747630 6.850390 5.183795 5.037144 6.637722 4.494363 5.298856 2.803301 4.283276 2.403410 2.409527 1.397390 1.393068 0.000000 4.027373 5.668971 6.873124 1.741721 3.709960 2.359796 4.682686 4.630435 3.921800 2.466741 1.330628 3.559363 3.133359 4.467652 4.777392 5.146035 0.000000 5.785248 8.493565 9.339896 4.350600 2.649807 3.046905 1.459270 3.851920 3.304487 5.396645 4.305291 5.996130 6.176782 7.324759 7.164187 7.755721 4.818016 0.000000 4.302147 5.111949 4.985505 6.559714 2.669437 3.741588 3.696499 1.458191 3.025716 3.597231 4.167186 3.531808 3.832713 4.008371 3.710269 3.937750 5.451824 5.076469 0.000000 4.885777 2.827927 4.894992 4.446210 3.941256 3.673220 5.467172 4.400442 3.381205 2.141662 2.666891 3.382092 1.082003 2.144238 3.863895 3.389770 2.998525 6.080946 4.359405 0.000000 2.830592 4.902197 2.823349 7.247581 5.447347 5.123211 6.587387 4.417287 6.099516 3.410119 4.673832 2.147973 3.863934 3.396963 1.081707 2.147567 5.662388 7.790342 4.198727 4.945596 0.000000 4.434984 5.369914 6.693271 2.404259 4.638762 3.353721 5.722043 5.423683 4.707878 2.720364 2.112280 3.781503 3.096464 4.305382 4.826557 5.043194 1.080589 5.889013 6.074761 2.923841 5.726658 0.000000 5.427367 8.598611 9.409844 3.580500 2.989492 2.764719 2.094005 4.214265 3.771345 5.196917 3.937551 5.798081 6.108190 7.338017 7.073469 7.754999 4.254298 1.090487 5.548354 6.030899 7.695077 5.323486 0.000000 6.433412 8.301339 9.508415 4.325787 2.867181 3.416118 2.104078 4.265004 2.993831 5.581104 4.484576 6.382418 6.144864 7.318336 7.512498 7.925975 4.868057 1.091222 5.300742 5.868298 8.242657 5.887838 1.795518 0.000000 6.477101 9.463695 10.164188 5.308608 3.512766 4.012389 2.040223 4.472116 4.207926 6.369003 5.323882 6.846401 7.184811 8.281800 7.979618 8.631550 5.858366 1.087810 5.677921 7.129468 8.521449 6.934947 1.788233 1.786631 0.000000 5.339402 5.589489 5.739642 7.093117 2.984819 4.364526 3.784327 2.098049 3.034413 4.493300 4.912899 4.586720 4.573020 4.748429 4.752144 4.823690 6.137785 5.103917 1.090470 4.914919 5.240709 6.806614 5.761374 5.200961 5.603612 0.000000 4.293238 4.025293 4.215712 6.307330 2.928005 3.751969 4.267208 2.104640 2.944317 2.997821 3.812939 3.113812 2.919909 2.981390 3.164683 3.091803 5.024255 5.530351 1.089739 3.457243 3.847709 5.495534 5.902880 5.627686 6.274153 1.791712 0.000000 4.208232 5.526980 4.723676 7.307515 3.525326 4.405948 4.373633 2.034706 4.083658 4.079335 4.808570 3.627229 4.411868 4.356579 3.544546 3.926308 6.127889 5.813328 1.087810 5.108709 3.755424 6.703992 6.238187 6.171725 6.321011 1.787463 1.785916 0.000000 C10H9Cl4O4P 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 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-.3903,2.8685;-3.477,1.1681,-2.0513;-4.6831,-.559,.4078;3.208,2.8202,.1654;1.9159,-1.1617,-.7248;2.0177,.0697,.3472;3.297,-1.8892,-.4542;.893,-2.1907,-.0822;1.6084,-.7072,-2.1038;-.3276,.7583,.4128;1.1091,1.1166,.3502;-.8753,.0246,1.4746;-1.1606,1.0986,-.6542;-2.4988,.7194,-.6726;-2.2048,-.3696,1.4659;-3.0184,-.0275,.388;1.53,2.3784,.3157;4.5651,-1.2175,-.7192;-.3088,-2.6362,-.7777;-.7455,1.6419,-1.4928;-2.6143,-.9355,2.2918;.8467,3.2121,.3909;4.7174,-.423,.012;4.5773,-.817,-1.7341;5.3291,-1.9841,-.6096;-.0353,-3.2186,-1.6581;-.9257,-1.7834,-1.06;-.8372,-3.2612,-.0612; 0.3576156 0.1563458 0.1493309 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= 522 522 522 522 522 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 1.81426669e-01 -5.55581637e-01 2.30795490e-01 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 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007944608 -0.006052155 -0.011658678 0.007919044 0.007635956 0.012153012 0.013223663 -0.009413216 -0.000412086 -0.010752702 0.007393186 -0.001259577 -0.004447296 -0.004871840 -0.007087000 -0.009145317 -0.004218864 0.001424421 0.001521487 -0.005831833 -0.000424848 0.000083473 0.003049066 -0.004477890 0.002948745 0.003536568 0.008348417 -0.000927627 0.002143475 0.000336629 0.009453070 0.004743587 -0.002148962 0.004271984 0.000650269 0.004128835 -0.000826697 0.004866761 0.002437390 -0.005018611 -0.000624806 -0.003790047 0.000945208 -0.004035709 -0.003042537 -0.005676148 0.001615292 -0.002086498 0.008212311 0.000797048 -0.000520074 -0.009666438 0.008320363 0.003804183 0.005457556 -0.009264935 0.007173506 -0.000339241 -0.000096096 0.000421807 0.000144449 -0.000267846 -0.000369767 -0.000159559 0.000007139 -0.000366793 0.001231301 0.000587345 -0.002293580 0.001945280 -0.000551796 0.001750745 -0.001159259 -0.002007484 -0.000563993 -0.002603232 0.000021089 0.000758702 0.001047003 0.002636830 0.000055260 0.000262163 -0.000767396 -0.002290579 0.013223663 0.004930512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2869.94537506949 -2869.94537616299 -0.000001093494 -2869.94537614341 0.000000019582 -2869.94537617998 -0.000000036575 -2869.94537618068 -0.000000000701 -2869.94537618085 -0.000000000173 -2869.94537618058 0.000000000274 -2869.94537618083 -0.000000000245 -2869.94537618061 0.000000000216 -2869.94537618 9 2.862385506191e+03 -1.135817472709e+04 3.343875060992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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) PT78738.500S 2024-09-24T18:15:16.000 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.361850 0.558713 0.509932 0.292908 0.328510 -0.073042 -0.062314 -0.155660 -0.358508 0.756406 -0.931033 0.174058 -1.008951 0.291941 -0.768871 -0.054933 -1.003445 -0.348922 -0.288537 0.197077 0.201648 0.237613 0.194649 0.193327 0.191333 0.193759 0.188216 0.182276 -0.00000 -101.57578 -101.57365 -101.57035 -101.56805 -77.21682 -19.18521 -19.17159 -19.16963 -19.10866 -10.27161 -10.27080 -10.26592 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21486 -10.21449 -9.49033 -9.48817 -9.48512 -9.48229 -7.25512 -7.25298 -7.24983 -7.24690 -7.24520 -7.24456 -7.24300 -7.24244 -7.23993 -7.23942 -7.23736 -7.23660 -6.69674 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90289 -0.88658 -0.87812 -0.84526 -0.80305 -0.76202 -0.74661 -0.73279 -0.70434 -0.65887 -0.63923 -0.62766 -0.56946 -0.55412 -0.53700 -0.53109 -0.51258 -0.50429 -0.49793 -0.47983 -0.47557 -0.46951 -0.46268 -0.46029 -0.45416 -0.44093 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32273 -0.31775 -0.28649 -0.26802 -0.25580 -0.06277 -0.04949 -0.02905 -0.01277 -0.00299 -0.00036 0.00746 0.01361 0.01884 0.02200 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06781 0.07197 0.07361 0.07914 0.08091 0.08597 0.09061 0.09222 0.09498 0.10009 0.10170 0.10617 0.10663 0.10835 0.11260 0.11393 0.11750 0.12006 0.12385 0.12915 0.13147 0.13312 0.13781 0.13824 0.14373 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20106 0.20540 0.20582 0.20891 0.21281 0.21699 0.21908 0.22085 0.22317 0.22998 0.23454 0.23831 0.24079 0.24508 0.24925 0.25152 0.25694 0.26383 0.26583 0.27198 0.27583 0.28033 0.28154 0.28483 0.28836 0.29023 0.29815 0.30523 0.31236 0.31464 0.31973 0.32289 0.32628 0.32727 0.33389 0.34451 0.34780 0.35066 0.35716 0.36158 0.36837 0.38384 0.38546 0.40209 0.41017 0.41358 0.42125 0.42385 0.43359 0.43941 0.44536 0.44818 0.45229 0.46424 0.47143 0.47442 0.47596 0.48001 0.48166 0.48844 0.49617 0.50090 0.51411 0.51792 0.52354 0.53100 0.53729 0.54607 0.55739 0.56362 0.57313 0.57413 0.58632 0.59735 0.60048 0.60972 0.61933 0.62439 0.63632 0.63806 0.64697 0.65822 0.66271 0.66505 0.67371 0.67503 0.68005 0.68725 0.69560 0.70056 0.70509 0.71511 0.72767 0.73257 0.74461 0.76032 0.76961 0.77486 0.81314 0.82514 0.83417 0.83859 0.84617 0.85081 0.85267 0.86020 0.86312 0.87302 0.87389 0.88137 0.88529 0.88924 0.89403 0.89901 0.90557 0.91110 0.91829 0.92622 0.93239 0.94102 0.95213 0.95682 0.95839 0.96030 0.96877 0.98073 0.98735 0.99782 1.00108 1.00647 1.01324 1.02658 1.03291 1.05248 1.05576 1.07330 1.08420 1.08503 1.10012 1.11772 1.13095 1.13706 1.14832 1.17125 1.17303 1.18948 1.20341 1.22307 1.23035 1.23459 1.24313 1.24926 1.26121 1.26803 1.27001 1.28129 1.29964 1.30803 1.31640 1.32357 1.33711 1.35962 1.37751 1.39160 1.40606 1.40938 1.41233 1.45971 1.47198 1.48518 1.49208 1.52770 1.55143 1.55146 1.55785 1.57127 1.58185 1.58703 1.60405 1.61844 1.62824 1.64218 1.64828 1.65883 1.68163 1.69192 1.70443 1.70897 1.71136 1.72258 1.73316 1.74172 1.75895 1.77089 1.77977 1.79285 1.81142 1.82913 1.84726 1.85313 1.87065 1.88369 1.90410 1.91841 1.92949 1.94307 1.95294 1.99222 2.00084 2.00266 2.02101 2.04387 2.05396 2.07924 2.11359 2.13026 2.14714 2.15614 2.16968 2.17953 2.19733 2.22727 2.23725 2.25082 2.26501 2.28158 2.29313 2.32040 2.32488 2.35940 2.37937 2.41252 2.43253 2.43774 2.44347 2.45828 2.49216 2.49626 2.50548 2.50914 2.51430 2.54196 2.54562 2.54907 2.56694 2.59417 2.59497 2.60191 2.61453 2.63189 2.65280 2.67324 2.70393 2.71890 2.72291 2.74617 2.76803 2.77918 2.78711 2.80917 2.81485 2.81918 2.82907 2.83773 2.84318 2.86374 2.87860 2.88889 2.90887 2.93266 2.95708 2.97652 2.98447 3.00640 3.03465 3.04232 3.07170 3.07405 3.08295 3.09017 3.11196 3.11689 3.12788 3.14687 3.17484 3.19756 3.23948 3.28730 3.29929 3.33815 3.37823 3.43579 3.45755 3.50596 3.55554 3.60087 3.65096 3.77981 3.78765 3.79685 3.80750 3.82191 3.83490 3.92798 3.97300 4.02502 4.11140 4.12898 4.27642 4.81447 4.99689 5.03860 5.04486 5.07468 5.09238 5.13832 5.16844 5.19708 5.28912 5.41973 5.48840 5.62376 7.31820 9.76197 9.78327 9.79589 9.83561 13.95412 14.02975 14.11754 23.45730 23.66146 23.84810 23.90075 23.90478 23.92635 23.96854 24.04477 24.09843 24.19936 25.81655 25.85790 25.88115 25.95582 26.02121 26.08722 26.14341 26.33301 26.49328 26.57422 26.76067 26.84381 49.88550 49.89994 49.92623 49.95097 163.41515 215.75477 215.77428 215.79175 215.84099 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376795 0.566364 0.539799 0.328795 0.512052 -0.099624 -0.145002 -0.164381 -0.371806 0.829838 -0.657563 -0.050177 -0.947639 0.260544 -0.926642 -0.103052 -1.093342 -0.354008 -0.340728 0.204803 0.206293 0.241543 0.198771 0.202245 0.192131 0.199075 0.207606 0.187311 0.00000 -2.05271360e-01 -1.66691432e-01 5.53565802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5217 -0.4237 1.4070 1.5593 -138.0656 -138.7350 -154.4379 0.6022 -3.6558 0.8799 5.6805 5.0111 -10.6917 0.6022 -3.6558 0.8799 145.8179 -17.6095 17.1024 -13.3930 -40.3197 -5.2018 -10.4738 -6.6274 -11.4169 4.3336 -5723.0002 -1961.4389 -1658.6285 -114.1762 -113.7313 6.5441 29.7409 45.8352 -36.7180 -1406.4219 -1295.0694 -596.1852 1.9201 -6.8935 1.2123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9453762 4.12E-9 6.372E-6 3.4979328,3.3008015,-6.7987343,-1.4056257,-3.3898654,-2.7063336 C01 [X(C10H9Cl4O4P1)] 0.1149345 -0.3486878 -0.491492 -0.000002182 -0.000005431 0.000003585 0.000000094 0.000008513 0.000004581 0.000006853 -0.000000684 0.000009401 -0.000008074 -0.000001446 -0.000010772 0.000000079 -0.000004354 0.000002709 -0.000003724 -0.000001893 0.000000897 0.000003120 0.000006020 -0.000001161 0.000004924 -0.000000918 0.000013209 -0.000007888 0.000001316 -0.000009628 -0.000002408 -0.000014045 -0.000012875 0.000005681 0.000006406 -0.000007542 0.000006217 0.000000662 0.000014038 -0.000006767 0.000005798 0.000010891 0.000003619 -0.000001718 -0.000005366 0.000003673 -0.000008335 0.000001664 -0.000006300 0.000011258 0.000011839 0.000004974 -0.000011777 -0.000010715 0.000001201 -0.000008072 -0.000003478 -0.000002525 0.000004670 -0.000003434 -0.000000320 0.000005459 -0.000007213 0.000004904 -0.000000745 0.000009220 -0.000003972 -0.000002081 -0.000009303 -0.000001961 -0.000003698 -0.000007957 -0.000002052 0.000001505 -0.000007080 -0.000000693 -0.000003038 -0.000005103 -0.000000841 0.000005645 0.000007145 0.000000553 0.000008410 0.000003883 0.000003817 0.000002574 0.000008565 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.2549,-1.9388,-.1875;-2.4746,3.3602,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Tetrachlorvinphos CONF69 octanol EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] 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 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.255,-1.9388,-.1875;-2.4746,3.3601,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; Optimization Tetrachlorvinphos CONF69 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7526 1.749 1.7476 1.7417 1.6358 1.5843 1.5869 1.4841 1.3861 1.4593 1.4582 1.482 1.4021 1.3958 1.3306 1.3868 1.391 1.082 1.3974 1.3931 1.0817 1.0806 1.0905 1.0912 1.0878 1.0905 1.0897 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.343 105.2425 113.0286 101.245 118.6815 116.1861 121.9501 121.0086 122.4252 122.4899 119.1661 118.2562 116.9338 120.5813 122.4792 120.5469 118.2135 121.2279 121.1812 119.0753 119.7186 118.5869 121.8318 119.5682 119.6699 120.4517 119.8777 121.6908 118.2222 120.087 123.2012 114.8052 121.9902 109.5733 110.3383 105.5239 110.7698 110.3562 110.1533 109.9743 110.5513 105.1736 110.5323 110.2867 110.1995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 170.3175 -84.898 42.8949 -63.6618 -171.6467 59.9188 123.7801 -132.1026 -2.0813 53.0894 -127.762 70.3976 -51.8231 -170.7907 65.7844 -56.5467 -175.4776 59.5745 -119.5567 -116.958 63.9108 5.4233 -175.8437 -178.0141 0.7188 176.4649 -1.7125 -0.2148 -178.3922 3.9207 -175.3821 -176.979 3.7182 178.433 -1.2513 -0.3287 179.9871 -179.3772 -0.6682 -1.2113 177.4977 -0.1709 179.7317 -178.8367 1.066 179.3316 -0.5744 -0.9824 179.1117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00196 0.00361 0.00461 0.00968 0.01101 0.01466 0.01697 0.01824 0.02082 0.02233 0.02371 0.02594 0.02797 0.03037 0.03077 0.03339 0.04212 0.05520 0.08330 0.08364 0.08387 0.08407 0.10423 0.11102 0.11432 0.11948 0.12021 0.12114 0.12749 0.13939 0.14608 0.14839 0.15049 0.15592 0.15951 0.16728 0.17513 0.17710 0.18722 0.18855 0.19037 0.19073 0.19541 0.19589 0.20207 0.20618 0.21880 0.22947 0.25440 0.25552 0.25836 0.27780 0.28756 0.31990 0.32680 0.33359 0.33398 0.33941 0.33966 0.34411 0.34460 0.35341 0.35514 0.36355 0.36384 0.36457 0.36677 0.39205 0.42388 0.42600 0.44741 0.46299 0.47153 0.50574 0.60348 0.62869 0.88078 Angle between quadratic step and forces= 77.53 degrees. 1 2 0.00045535 0.00000019 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D42 D43 D44 D45 D46 D47 D48 D49 3.31188 3.30520 3.30254 3.29138 3.09126 2.99387 2.99872 2.80463 2.61939 2.75762 2.75558 2.80058 2.64960 2.63762 2.51452 2.62064 2.62856 2.04469 2.64068 2.63252 2.04413 2.04202 2.06072 2.06211 2.05566 2.06069 2.05931 2.05566 1.75132 1.83683 1.97272 1.76706 2.07138 2.02783 2.12843 2.11200 2.13672 2.13785 2.07984 2.06396 2.04088 2.10454 2.13767 2.10394 2.06322 2.11583 2.11501 2.07826 2.08948 2.06973 2.12637 2.08686 2.08863 2.10228 2.09226 2.12390 2.06337 2.09591 2.15027 2.00373 2.12913 1.91242 1.92577 1.84174 1.93330 1.92608 1.92254 1.91941 1.92948 1.83563 1.92915 1.92487 1.92334 2.97260 -1.48175 0.74866 -1.11111 -2.99580 1.04578 2.16037 -2.30563 -0.03632 0.92658 -2.22987 1.22867 -0.90448 -2.98086 1.14815 -0.98693 -3.06266 1.03977 -2.08666 -2.04130 1.11545 0.09466 -3.06905 -3.10693 0.01255 3.07989 -0.02989 -0.00375 -3.11353 0.06843 -3.06100 -3.08887 0.06489 3.11424 -0.02184 -0.00574 3.14137 -3.13072 -0.01166 -0.02114 3.09792 -0.00298 3.13691 -3.12129 0.01860 3.12993 -0.01002 -0.01715 3.12609 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00000 0.00001 0.00012 0.00006 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00036 0.00034 0.00038 0.00008 0.00005 0.00006 -0.00022 -0.00023 -0.00025 -0.00045 -0.00050 0.00043 0.00044 0.00042 0.00095 0.00098 0.00095 0.00008 0.00013 0.00008 0.00013 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00011 -0.00000 -0.00011 0.00006 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00011 0.00009 0.00001 0.00002 0.00004 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00000 0.00001 0.00012 0.00006 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00036 0.00034 0.00038 0.00008 0.00005 0.00006 -0.00022 -0.00023 -0.00025 -0.00045 -0.00050 0.00043 0.00044 0.00042 0.00095 0.00098 0.00095 0.00008 0.00013 0.00008 0.00013 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00011 -0.00000 -0.00011 0.00006 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00011 0.00009 0.00001 0.00002 0.00004 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 3.31189 3.30521 3.30257 3.29141 3.09127 2.99385 2.99871 2.80462 2.61940 2.75759 2.75554 2.80059 2.64958 2.63764 2.51451 2.62064 2.62858 2.04468 2.64067 2.63252 2.04412 2.04201 2.06073 2.06211 2.05566 2.06070 2.05931 2.05566 1.75130 1.83687 1.97271 1.76703 2.07138 2.02784 2.12855 2.11206 2.13679 2.13785 2.07983 2.06397 2.04088 2.10452 2.13769 2.10390 2.06324 2.11584 2.11499 2.07827 2.08949 2.06973 2.12636 2.08686 2.08861 2.10230 2.09227 2.12391 2.06334 2.09593 2.15025 2.00371 2.12916 1.91241 1.92579 1.84174 1.93329 1.92607 1.92254 1.91937 1.92952 1.83565 1.92914 1.92487 1.92334 2.97296 -1.48141 0.74904 -1.11102 -2.99575 1.04584 2.16015 -2.30586 -0.03657 0.92613 -2.23037 1.22910 -0.90405 -2.98044 1.14911 -0.98595 -3.06171 1.03985 -2.08653 -2.04122 1.11558 0.09466 -3.06904 -3.10692 0.01255 3.07989 -0.03000 -0.00375 -3.11365 0.06849 -3.06096 -3.08886 0.06488 3.11426 -0.02182 -0.00572 3.14139 -3.13072 -0.01169 -0.02103 3.09801 -0.00297 3.13693 -3.12125 0.01866 3.12989 -0.01007 -0.01719 3.12604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002097 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.269509e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0076879172 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 -0.0395261309 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.280701 0.000000 5.384071 3.237972 0.000000 5.220875 7.234126 8.587698 0.000000 4.098150 6.022502 6.722585 4.279967 0.000000 3.199373 6.095065 6.730496 3.002560 1.635826 0.000000 4.846766 7.601620 8.136048 4.750899 1.584290 2.473157 0.000000 3.545863 5.852817 5.830599 5.525457 1.586856 2.561044 2.451242 0.000000 5.204929 5.420364 6.775919 4.488942 1.484148 2.603477 2.640011 2.607564 0.000000 2.745036 4.019698 4.550381 4.100431 3.164456 2.445129 4.571530 3.229808 3.496942 0.000000 3.102491 5.177031 6.029978 2.709666 2.645194 1.386123 3.803790 3.342429 3.097927 1.482005 0.000000 1.752570 4.528638 3.997316 5.118931 3.746403 3.105218 4.979079 3.233918 4.416917 1.402110 2.528752 0.000000 4.027728 2.705945 4.035299 4.766635 3.818249 3.487515 5.370074 3.919741 3.609643 1.395769 2.482073 2.401469 0.000000 4.531921 1.749034 2.751867 6.138675 4.799010 4.675459 6.359526 4.507917 4.577362 2.427627 3.770987 2.780090 1.390975 0.000000 2.700498 4.043901 2.701374 6.416044 4.733591 4.390215 6.022153 3.912751 5.234211 2.430067 3.799414 1.386784 2.782240 2.417667 0.000000 4.003226 2.754990 1.747630 6.850390 5.183795 5.037144 6.637722 4.494363 5.298856 2.803301 4.283276 2.403410 2.409527 1.397390 1.393068 0.000000 4.027373 5.668971 6.873124 1.741721 3.709960 2.359796 4.682686 4.630435 3.921800 2.466741 1.330628 3.559363 3.133359 4.467652 4.777392 5.146035 0.000000 5.785248 8.493565 9.339896 4.350600 2.649807 3.046905 1.459270 3.851920 3.304487 5.396645 4.305291 5.996130 6.176782 7.324759 7.164187 7.755721 4.818016 0.000000 4.302147 5.111949 4.985505 6.559714 2.669437 3.741588 3.696499 1.458191 3.025716 3.597231 4.167186 3.531808 3.832713 4.008371 3.710269 3.937750 5.451824 5.076469 0.000000 4.885777 2.827927 4.894992 4.446210 3.941256 3.673220 5.467172 4.400442 3.381205 2.141662 2.666891 3.382092 1.082003 2.144238 3.863895 3.389770 2.998525 6.080946 4.359405 0.000000 2.830592 4.902197 2.823349 7.247581 5.447347 5.123211 6.587387 4.417287 6.099516 3.410119 4.673832 2.147973 3.863934 3.396963 1.081707 2.147567 5.662388 7.790342 4.198727 4.945596 0.000000 4.434984 5.369914 6.693271 2.404259 4.638762 3.353721 5.722043 5.423683 4.707878 2.720364 2.112280 3.781503 3.096464 4.305382 4.826557 5.043194 1.080589 5.889013 6.074761 2.923841 5.726658 0.000000 5.427367 8.598611 9.409844 3.580500 2.989492 2.764719 2.094005 4.214265 3.771345 5.196917 3.937551 5.798081 6.108190 7.338017 7.073469 7.754999 4.254298 1.090487 5.548354 6.030899 7.695077 5.323486 0.000000 6.433412 8.301339 9.508415 4.325787 2.867181 3.416118 2.104078 4.265004 2.993831 5.581104 4.484576 6.382418 6.144864 7.318336 7.512498 7.925975 4.868057 1.091222 5.300742 5.868298 8.242657 5.887838 1.795518 0.000000 6.477101 9.463695 10.164188 5.308608 3.512766 4.012389 2.040223 4.472116 4.207926 6.369003 5.323882 6.846401 7.184811 8.281800 7.979618 8.631550 5.858366 1.087810 5.677921 7.129468 8.521449 6.934947 1.788233 1.786631 0.000000 5.339402 5.589489 5.739642 7.093117 2.984819 4.364526 3.784327 2.098049 3.034413 4.493300 4.912899 4.586720 4.573020 4.748429 4.752144 4.823690 6.137785 5.103917 1.090470 4.914919 5.240709 6.806614 5.761374 5.200961 5.603612 0.000000 4.293238 4.025293 4.215712 6.307330 2.928005 3.751969 4.267208 2.104640 2.944317 2.997821 3.812939 3.113812 2.919909 2.981390 3.164683 3.091803 5.024255 5.530351 1.089739 3.457243 3.847709 5.495534 5.902880 5.627686 6.274153 1.791712 0.000000 4.208232 5.526980 4.723676 7.307515 3.525326 4.405948 4.373633 2.034706 4.083658 4.079335 4.808570 3.627229 4.411868 4.356579 3.544546 3.926308 6.127889 5.813328 1.087810 5.108709 3.755424 6.703992 6.238187 6.171725 6.321011 1.787463 1.785916 0.000000 C10H9Cl4O4P 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 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-.3903,2.8685;-3.477,1.1681,-2.0513;-4.6831,-.559,.4078;3.208,2.8202,.1654;1.9159,-1.1617,-.7248;2.0177,.0697,.3472;3.297,-1.8892,-.4542;.893,-2.1907,-.0822;1.6084,-.7072,-2.1038;-.3276,.7583,.4128;1.1091,1.1166,.3502;-.8753,.0246,1.4746;-1.1606,1.0986,-.6542;-2.4988,.7194,-.6726;-2.2048,-.3696,1.4659;-3.0184,-.0275,.388;1.53,2.3784,.3157;4.5651,-1.2175,-.7192;-.3088,-2.6362,-.7777;-.7455,1.6419,-1.4928;-2.6143,-.9355,2.2918;.8467,3.2121,.3909;4.7174,-.423,.012;4.5773,-.817,-1.7341;5.3291,-1.9841,-.6096;-.0353,-3.2186,-1.6581;-.9257,-1.7834,-1.06;-.8372,-3.2612,-.0612; 0.3576156 0.1563458 0.1493309 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94537618083 -2869.94537618059 0.000000000236 -2869.94537618 2 2.862385506410e+03 -1.135817472714e+04 3.343875060825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8618 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8698887605. 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= 131328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 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= 4.42D-14 1.15D-09 XBig12= 2.50D+02 6.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.42D-14 1.15D-09 XBig12= 3.33D+01 1.15D+00. 84 vectors produced by pass 2 Test12= 4.42D-14 1.15D-09 XBig12= 3.36D-01 6.50D-02. 84 vectors produced by pass 3 Test12= 4.42D-14 1.15D-09 XBig12= 3.08D-03 4.88D-03. 84 vectors produced by pass 4 Test12= 4.42D-14 1.15D-09 XBig12= 1.38D-05 3.45D-04. 78 vectors produced by pass 5 Test12= 4.42D-14 1.15D-09 XBig12= 3.86D-08 1.53D-05. 48 vectors produced by pass 6 Test12= 4.42D-14 1.15D-09 XBig12= 6.70D-11 6.44D-07. 4 vectors produced by pass 7 Test12= 4.42D-14 1.15D-09 XBig12= 1.06D-13 2.49D-08. 1 vectors produced by pass 8 Test12= 4.42D-14 1.15D-09 XBig12= 1.78D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 551 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.205 37.256 229.841 23.632 -28.536 242.061 356.009 38.744 259.248 31.529 -42.073 287.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16003.500S 2024-09-24T18:49:43.000 -101.57578 -101.57365 -101.57035 -101.56805 -77.21682 -19.18521 -19.17159 -19.16963 -19.10866 -10.27161 -10.27080 -10.26592 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21486 -10.21449 -9.49033 -9.48817 -9.48512 -9.48229 -7.25512 -7.25298 -7.24983 -7.24690 -7.24520 -7.24456 -7.24300 -7.24244 -7.23993 -7.23942 -7.23736 -7.23660 -6.69674 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90289 -0.88658 -0.87812 -0.84526 -0.80305 -0.76202 -0.74661 -0.73279 -0.70434 -0.65887 -0.63923 -0.62766 -0.56946 -0.55412 -0.53700 -0.53109 -0.51258 -0.50429 -0.49793 -0.47983 -0.47557 -0.46951 -0.46268 -0.46029 -0.45416 -0.44093 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32273 -0.31775 -0.28649 -0.26802 -0.25580 -0.06277 -0.04949 -0.02905 -0.01277 -0.00299 -0.00036 0.00746 0.01361 0.01884 0.02200 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06781 0.07197 0.07361 0.07914 0.08091 0.08597 0.09061 0.09222 0.09498 0.10009 0.10170 0.10617 0.10663 0.10835 0.11260 0.11393 0.11750 0.12006 0.12385 0.12915 0.13147 0.13312 0.13781 0.13824 0.14373 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20106 0.20540 0.20582 0.20891 0.21281 0.21699 0.21908 0.22085 0.22317 0.22998 0.23454 0.23831 0.24079 0.24508 0.24925 0.25152 0.25694 0.26383 0.26583 0.27198 0.27583 0.28033 0.28154 0.28483 0.28836 0.29023 0.29815 0.30523 0.31236 0.31464 0.31973 0.32289 0.32628 0.32727 0.33389 0.34451 0.34780 0.35066 0.35716 0.36158 0.36837 0.38384 0.38546 0.40209 0.41017 0.41358 0.42125 0.42385 0.43359 0.43941 0.44536 0.44818 0.45229 0.46424 0.47143 0.47442 0.47596 0.48001 0.48166 0.48844 0.49617 0.50090 0.51411 0.51792 0.52354 0.53100 0.53729 0.54607 0.55739 0.56362 0.57313 0.57413 0.58632 0.59735 0.60048 0.60972 0.61933 0.62439 0.63632 0.63806 0.64697 0.65822 0.66271 0.66505 0.67371 0.67503 0.68005 0.68725 0.69560 0.70056 0.70509 0.71511 0.72767 0.73257 0.74461 0.76032 0.76961 0.77486 0.81314 0.82514 0.83417 0.83859 0.84617 0.85081 0.85267 0.86020 0.86312 0.87302 0.87389 0.88137 0.88529 0.88924 0.89403 0.89901 0.90557 0.91110 0.91829 0.92622 0.93239 0.94102 0.95213 0.95682 0.95839 0.96030 0.96877 0.98073 0.98735 0.99782 1.00108 1.00647 1.01324 1.02658 1.03291 1.05248 1.05576 1.07330 1.08420 1.08503 1.10012 1.11772 1.13095 1.13706 1.14832 1.17125 1.17303 1.18948 1.20341 1.22307 1.23035 1.23459 1.24313 1.24926 1.26121 1.26803 1.27001 1.28129 1.29964 1.30803 1.31640 1.32357 1.33711 1.35962 1.37751 1.39160 1.40606 1.40938 1.41233 1.45971 1.47198 1.48518 1.49208 1.52770 1.55143 1.55146 1.55785 1.57127 1.58185 1.58703 1.60405 1.61844 1.62824 1.64218 1.64828 1.65883 1.68163 1.69192 1.70443 1.70897 1.71136 1.72258 1.73316 1.74172 1.75895 1.77089 1.77977 1.79285 1.81142 1.82913 1.84726 1.85313 1.87065 1.88369 1.90410 1.91841 1.92949 1.94307 1.95294 1.99222 2.00084 2.00266 2.02101 2.04387 2.05396 2.07924 2.11359 2.13026 2.14714 2.15614 2.16968 2.17953 2.19733 2.22727 2.23725 2.25082 2.26501 2.28158 2.29313 2.32040 2.32488 2.35940 2.37937 2.41252 2.43253 2.43774 2.44347 2.45828 2.49216 2.49626 2.50548 2.50914 2.51430 2.54196 2.54562 2.54907 2.56694 2.59417 2.59497 2.60191 2.61453 2.63189 2.65280 2.67324 2.70393 2.71890 2.72291 2.74617 2.76803 2.77918 2.78711 2.80917 2.81485 2.81918 2.82907 2.83773 2.84318 2.86374 2.87860 2.88889 2.90887 2.93266 2.95708 2.97652 2.98447 3.00640 3.03465 3.04232 3.07170 3.07405 3.08295 3.09017 3.11196 3.11689 3.12788 3.14687 3.17484 3.19756 3.23948 3.28730 3.29929 3.33815 3.37823 3.43579 3.45755 3.50596 3.55554 3.60087 3.65096 3.77981 3.78765 3.79685 3.80750 3.82191 3.83490 3.92798 3.97300 4.02502 4.11140 4.12898 4.27642 4.81447 4.99689 5.03860 5.04486 5.07468 5.09238 5.13832 5.16844 5.19708 5.28912 5.41973 5.48840 5.62376 7.31820 9.76197 9.78327 9.79589 9.83561 13.95412 14.02975 14.11754 23.45730 23.66146 23.84810 23.90075 23.90478 23.92635 23.96854 24.04477 24.09843 24.19936 25.81655 25.85790 25.88115 25.95582 26.02121 26.08722 26.14341 26.33301 26.49328 26.57422 26.76067 26.84381 49.88550 49.89994 49.92623 49.95097 163.41515 215.75477 215.77428 215.79175 215.84099 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376795 0.566364 0.539799 0.328795 0.512052 -0.099624 -0.145002 -0.164381 -0.371806 0.829838 -0.657563 -0.050177 -0.947639 0.260544 -0.926642 -0.103052 -1.093342 -0.354008 -0.340728 0.204803 0.206293 0.241543 0.198771 0.202245 0.192131 0.199075 0.207606 0.187311 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P O O O O C C C C C C C C C C 0.376795 0.566364 0.539799 0.328795 0.512052 -0.099624 -0.145002 -0.164381 -0.371806 0.829838 -0.657563 -0.050177 -0.742836 0.260544 -0.720349 -0.103052 -0.851800 0.239139 0.253264 0.00000 -2.05271363e-01 -1.66691436e-01 5.53565834e-01 3.31205381e+02 3.72558331e+01 2.29841143e+02 2.36324397e+01 -2.85360798e+01 2.42061097e+02 -5.4039 -0.0020 -0.0017 -0.0015 5.0253 6.7936 27.3407 38.2025 41.0525 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 27.2258 38.1507 40.9859 49.6505 61.2507 73.2048 92.9050 112.6196 119.9222 135.2852 150.1585 153.4420 184.2858 191.0678 197.3452 201.6966 220.6971 248.1095 256.1472 261.9807 330.1469 340.9851 350.4551 406.9230 419.9483 441.5723 460.6348 463.2230 497.2591 527.2597 575.7889 644.7711 652.8785 680.4042 705.5628 730.3904 762.4381 780.8437 817.2538 822.1717 863.8449 882.2980 916.1763 930.2339 1012.5197 1035.7571 1069.1746 1110.0639 1155.4973 1171.6825 1178.0099 1195.3142 1196.3724 1231.6527 1251.9052 1286.7275 1292.5918 1299.1254 1366.8806 1475.4329 1480.9435 1483.0053 1483.6882 1484.3328 1485.0551 1499.4316 1565.5332 1612.3186 1698.7803 3052.2075 3063.3453 3138.0657 3150.3758 3163.3767 3167.8295 3209.6110 3212.4398 3230.2177 7.3364 5.9137 14.5235 7.5486 6.6969 4.2116 5.1151 1.5159 1.6959 3.2051 7.6460 3.2345 2.8280 18.2748 9.0795 4.9799 4.2510 6.0268 10.8385 9.7573 18.8717 9.0869 9.1426 7.8650 7.3863 9.8414 9.1923 4.0870 8.2922 8.1672 10.4267 8.5149 8.1204 7.4857 5.8174 5.2586 8.3023 8.0093 1.3498 7.8565 6.1669 1.4952 1.4856 10.8743 10.7832 8.6156 8.5812 4.2531 2.2931 1.2532 1.2274 1.4119 1.3196 9.4425 2.5919 1.2416 6.8695 1.8145 7.0655 1.1285 1.0678 1.0521 1.0597 1.1503 2.2079 1.0769 9.9670 6.7883 9.2459 1.0292 1.0288 1.1097 1.1076 1.1075 1.1083 1.0930 1.0937 1.0951 0.0032 0.0051 0.0144 0.0110 0.0148 0.0133 0.0260 0.0113 0.0144 0.0346 0.1016 0.0449 0.0566 0.3931 0.2083 0.1194 0.1220 0.2186 0.4190 0.3946 1.2119 0.6225 0.6616 0.7673 0.7675 1.1306 1.1492 0.5167 1.2080 1.3378 2.0367 2.0857 2.0394 2.0418 1.7063 1.6528 2.8435 2.8772 0.5312 3.1290 2.7114 0.6858 0.7347 5.5442 6.5133 5.4457 5.7795 3.0878 1.8039 1.0136 1.0035 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9453762 1.163E-9 6.373E-6 0.1807244 0.2015048 -2869.7438714 -2869.7429272 -2869.8169071 3.4979322,3.3008018,-6.798734,-1.4056252,-3.3898656,-2.7063336 C01 [X(C10H9Cl4O4P1)] 0.1149345 -0.3486878 -0.491492 -0.4687351 -0.1526419 -0.4388611 -0.1567482 -0.1535415 -0.2057261 -0.4741653 -0.1985862 -0.5581706 -0.4846175 -0.1516715 -0.4106002 -0.2058992 -0.1420774 -0.2069229 -0.4816952 -0.171795 -0.5053411 -0.7845574 0.4572141 -0.0605335 0.5033194 -0.3723186 0.0251996 -0.0331651 0.0103397 -0.0602998 -0.7320351 0.6634664 -0.0769534 0.3952584 -0.500753 0.0719868 0.0846701 -0.0442401 -0.0453582 3.6448932 -0.2498881 0.0251381 0.1945589 3.3055481 -0.3809698 -0.586506 -0.3480612 3.0317401 -1.4003772 -0.6390152 0.4878544 -0.391999 -1.5835051 0.7043656 0.5438589 0.7241325 -1.2305516 -2.247678 0.2507716 0.0333468 0.1760211 -0.9569549 0.0098548 -0.0055106 0.0081271 -0.6930551 -1.363398 0.6653476 -0.2418972 0.6017681 -1.6477424 0.1912312 -0.0248645 0.0868621 -0.8299141 -1.0755673 0.020935 -0.1313845 -0.0665932 -1.0554375 -0.1575988 0.0344572 -0.0662098 -1.3521427 -0.1370406 -0.2377646 -0.0325532 -0.0152409 -0.0898849 0.0162263 -0.0092406 -0.0651518 -0.1126725 0.9998776 0.6812824 -0.5369851 0.2653465 0.9783548 -0.3975905 -0.2429589 -0.263752 0.1880825 0.6800723 0.2937365 0.6866511 0.106114 0.1804288 0.2774604 0.5689141 0.3740696 0.7639835 -0.1095667 -0.0725283 -0.1052922 0.0129531 -0.1233105 0.0105573 -0.0123993 -0.0470655 -0.1488007 0.4462812 0.4663886 0.7009979 0.3565354 -0.0066181 0.2202489 0.6935135 0.2450798 0.6337559 -0.5044069 0.0825903 -0.1968124 0.0891338 -0.1423862 0.0214738 -0.205745 -0.0040899 -0.2200248 1.0260243 -0.7274078 -0.0009316 -0.6592052 0.4789358 0.0180081 0.071155 -0.0325061 0.0271105 0.669409 -0.8304422 0.1209553 -0.6274045 0.3275506 -0.0104904 -0.0698083 0.0736102 -0.2283354 0.891526 -0.3140492 -0.0218094 -0.594139 0.5547688 0.0261988 -0.0725611 0.0103787 0.3193967 0.7537959 -0.4541955 0.2353479 -0.2491508 0.531578 -0.1601819 0.3026344 -0.3315357 0.4773361 0.1196168 0.0158774 -0.0163652 0.0273855 0.1058552 -0.042801 -0.0218876 -0.0515629 0.1099531 0.1175599 0.0216526 -0.0250429 0.0264235 0.1142944 -0.0423642 -0.0229027 -0.0436135 0.1273876 -0.0291178 0.1043654 0.0140091 0.0534506 0.101768 0.0267294 0.0040481 0.0406816 0.2037776 0.0380076 0.0239481 0.0401601 0.1032785 0.0233588 0.0528167 0.0008391 0.0980147 -0.0454467 0.0324346 -0.0024206 -0.0650469 0.0917119 0.0152684 -0.0701714 -0.0068635 -0.0992335 -0.0208522 -0.0858063 -0.02163 0.0175485 -0.0610303 0.0184896 0.0129939 0.022606 0.0070726 0.1229879 0.0061994 0.0216753 0.0752195 0.0227935 0.0766789 0.0431833 -0.0002899 0.1131215 -0.0803442 -0.0553732 0.0061615 -0.0529215 -0.0810844 -0.0130625 -0.0099587 -0.0544449 0.0547447 0.0926532 0.0525791 0.0782419 -0.0232385 0.0824423 -0.0252857 -0.0437592 -0.0016879 -0.0788317 0.033145 310.2284258|-47.5740153|266.3308086|38.3630357|18.3188202|226.5483876 -0.000002184 -0.000005431 0.000003583 0.000000096 0.000008514 0.000004582 0.000006855 -0.000000685 0.000009401 -0.000008075 -0.000001446 -0.000010772 0.000000083 -0.000004361 0.000002707 -0.000003727 -0.000001894 0.000000899 0.000003120 0.000006021 -0.000001161 0.000004923 -0.000000913 0.000013213 -0.000007889 0.000001316 -0.000009629 -0.000002407 -0.000014050 -0.000012871 0.000005680 0.000006414 -0.000007543 0.000006220 0.000000663 0.000014042 -0.000006765 0.000005797 0.000010890 0.000003618 -0.000001724 -0.000005373 0.000003672 -0.000008332 0.000001667 -0.000006305 0.000011262 0.000011838 0.000004978 -0.000011779 -0.000010715 0.000001201 -0.000008071 -0.000003478 -0.000002527 0.000004671 -0.000003437 -0.000000320 0.000005458 -0.000007213 0.000004903 -0.000000745 0.000009220 -0.000003972 -0.000002082 -0.000009303 -0.000001961 -0.000003698 -0.000007957 -0.000002053 0.000001505 -0.000007081 -0.000000693 -0.000003039 -0.000005103 -0.000000841 0.000005645 0.000007145 0.000000552 0.000008409 0.000003883 0.000003818 0.000002575 0.000008565 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.2549,-1.9388,-.1875;-2.4746,3.3602,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.255,-1.9388,-.1875;-2.4746,3.3601,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetrachlorvinphos CONF69 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0076879172 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 -0.0395261309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280701 0.000000 5.384071 3.237972 0.000000 5.220875 7.234126 8.587698 0.000000 4.098150 6.022502 6.722585 4.279967 0.000000 3.199373 6.095065 6.730496 3.002560 1.635826 0.000000 4.846766 7.601620 8.136048 4.750899 1.584290 2.473157 0.000000 3.545863 5.852817 5.830599 5.525457 1.586856 2.561044 2.451242 0.000000 5.204929 5.420364 6.775919 4.488942 1.484148 2.603477 2.640011 2.607564 0.000000 2.745036 4.019698 4.550381 4.100431 3.164456 2.445129 4.571530 3.229808 3.496942 0.000000 3.102491 5.177031 6.029978 2.709666 2.645194 1.386123 3.803790 3.342429 3.097927 1.482005 0.000000 1.752570 4.528638 3.997316 5.118931 3.746403 3.105218 4.979079 3.233918 4.416917 1.402110 2.528752 0.000000 4.027728 2.705945 4.035299 4.766635 3.818249 3.487515 5.370074 3.919741 3.609643 1.395769 2.482073 2.401469 0.000000 4.531921 1.749034 2.751867 6.138675 4.799010 4.675459 6.359526 4.507917 4.577362 2.427627 3.770987 2.780090 1.390975 0.000000 2.700498 4.043901 2.701374 6.416044 4.733591 4.390215 6.022153 3.912751 5.234211 2.430067 3.799414 1.386784 2.782240 2.417667 0.000000 4.003226 2.754990 1.747630 6.850390 5.183795 5.037144 6.637722 4.494363 5.298856 2.803301 4.283276 2.403410 2.409527 1.397390 1.393068 0.000000 4.027373 5.668971 6.873124 1.741721 3.709960 2.359796 4.682686 4.630435 3.921800 2.466741 1.330628 3.559363 3.133359 4.467652 4.777392 5.146035 0.000000 5.785248 8.493565 9.339896 4.350600 2.649807 3.046905 1.459270 3.851920 3.304487 5.396645 4.305291 5.996130 6.176782 7.324759 7.164187 7.755721 4.818016 0.000000 4.302147 5.111949 4.985505 6.559714 2.669437 3.741588 3.696499 1.458191 3.025716 3.597231 4.167186 3.531808 3.832713 4.008371 3.710269 3.937750 5.451824 5.076469 0.000000 4.885777 2.827927 4.894992 4.446210 3.941256 3.673220 5.467172 4.400442 3.381205 2.141662 2.666891 3.382092 1.082003 2.144238 3.863895 3.389770 2.998525 6.080946 4.359405 0.000000 2.830592 4.902197 2.823349 7.247581 5.447347 5.123211 6.587387 4.417287 6.099516 3.410119 4.673832 2.147973 3.863934 3.396963 1.081707 2.147567 5.662388 7.790342 4.198727 4.945596 0.000000 4.434984 5.369914 6.693271 2.404259 4.638762 3.353721 5.722043 5.423683 4.707878 2.720364 2.112280 3.781503 3.096464 4.305382 4.826557 5.043194 1.080589 5.889013 6.074761 2.923841 5.726658 0.000000 5.427367 8.598611 9.409844 3.580500 2.989492 2.764719 2.094005 4.214265 3.771345 5.196917 3.937551 5.798081 6.108190 7.338017 7.073469 7.754999 4.254298 1.090487 5.548354 6.030899 7.695077 5.323486 0.000000 6.433412 8.301339 9.508415 4.325787 2.867181 3.416118 2.104078 4.265004 2.993831 5.581104 4.484576 6.382418 6.144864 7.318336 7.512498 7.925975 4.868057 1.091222 5.300742 5.868298 8.242657 5.887838 1.795518 0.000000 6.477101 9.463695 10.164188 5.308608 3.512766 4.012389 2.040223 4.472116 4.207926 6.369003 5.323882 6.846401 7.184811 8.281800 7.979618 8.631550 5.858366 1.087810 5.677921 7.129468 8.521449 6.934947 1.788233 1.786631 0.000000 5.339402 5.589489 5.739642 7.093117 2.984819 4.364526 3.784327 2.098049 3.034413 4.493300 4.912899 4.586720 4.573020 4.748429 4.752144 4.823690 6.137785 5.103917 1.090470 4.914919 5.240709 6.806614 5.761374 5.200961 5.603612 0.000000 4.293238 4.025293 4.215712 6.307330 2.928005 3.751969 4.267208 2.104640 2.944317 2.997821 3.812939 3.113812 2.919909 2.981390 3.164683 3.091803 5.024255 5.530351 1.089739 3.457243 3.847709 5.495534 5.902880 5.627686 6.274153 1.791712 0.000000 4.208232 5.526980 4.723676 7.307515 3.525326 4.405948 4.373633 2.034706 4.083658 4.079335 4.808570 3.627229 4.411868 4.356579 3.544546 3.926308 6.127889 5.813328 1.087810 5.108709 3.755424 6.703992 6.238187 6.171725 6.321011 1.787463 1.785916 0.000000 C10H9Cl4O4P 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 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-.3903,2.8685;-3.477,1.1681,-2.0513;-4.6831,-.559,.4078;3.208,2.8202,.1654;1.9159,-1.1617,-.7248;2.0177,.0697,.3472;3.297,-1.8892,-.4542;.893,-2.1907,-.0822;1.6084,-.7072,-2.1038;-.3276,.7583,.4128;1.1091,1.1166,.3502;-.8753,.0246,1.4746;-1.1606,1.0986,-.6542;-2.4988,.7194,-.6726;-2.2048,-.3696,1.4659;-3.0184,-.0275,.388;1.53,2.3784,.3157;4.5651,-1.2175,-.7192;-.3088,-2.6362,-.7777;-.7455,1.6419,-1.4928;-2.6143,-.9355,2.2918;.8467,3.2121,.3909;4.7174,-.423,.012;4.5773,-.817,-1.7341;5.3291,-1.9841,-.6096;-.0353,-3.2186,-1.6581;-.9257,-1.7834,-1.06;-.8372,-3.2612,-.0612; 0.3576156 0.1563458 0.1493309 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94537618080 -2869.94537618059 0.000000000210 -2869.94537618 2 2.862385506376e+03 -1.135817472719e+04 3.343875060905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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. PT332.600S 2024-09-24T18:50:26.000 -101.57578 -101.57365 -101.57035 -101.56805 -77.21682 -19.18521 -19.17159 -19.16963 -19.10866 -10.27161 -10.27080 -10.26592 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21486 -10.21449 -9.49033 -9.48817 -9.48512 -9.48229 -7.25512 -7.25298 -7.24983 -7.24690 -7.24520 -7.24456 -7.24300 -7.24244 -7.23993 -7.23942 -7.23736 -7.23660 -6.69674 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90289 -0.88658 -0.87812 -0.84526 -0.80305 -0.76202 -0.74661 -0.73279 -0.70434 -0.65887 -0.63923 -0.62766 -0.56946 -0.55412 -0.53700 -0.53109 -0.51258 -0.50429 -0.49793 -0.47983 -0.47557 -0.46951 -0.46268 -0.46029 -0.45416 -0.44093 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32273 -0.31775 -0.28649 -0.26802 -0.25580 -0.06277 -0.04949 -0.02905 -0.01277 -0.00299 -0.00036 0.00746 0.01361 0.01884 0.02200 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06781 0.07197 0.07361 0.07914 0.08091 0.08597 0.09061 0.09222 0.09498 0.10009 0.10170 0.10617 0.10663 0.10835 0.11260 0.11393 0.11750 0.12006 0.12385 0.12915 0.13147 0.13312 0.13781 0.13824 0.14373 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20106 0.20540 0.20582 0.20891 0.21281 0.21699 0.21908 0.22085 0.22317 0.22998 0.23454 0.23831 0.24079 0.24508 0.24925 0.25152 0.25694 0.26383 0.26583 0.27198 0.27583 0.28033 0.28154 0.28483 0.28836 0.29023 0.29815 0.30523 0.31236 0.31464 0.31973 0.32289 0.32628 0.32727 0.33389 0.34451 0.34780 0.35066 0.35716 0.36158 0.36837 0.38384 0.38546 0.40209 0.41017 0.41358 0.42125 0.42385 0.43359 0.43941 0.44536 0.44818 0.45229 0.46424 0.47143 0.47442 0.47596 0.48001 0.48166 0.48844 0.49617 0.50090 0.51411 0.51792 0.52354 0.53100 0.53729 0.54607 0.55739 0.56362 0.57313 0.57413 0.58632 0.59735 0.60048 0.60972 0.61933 0.62439 0.63632 0.63806 0.64697 0.65822 0.66271 0.66505 0.67371 0.67503 0.68005 0.68725 0.69560 0.70056 0.70509 0.71511 0.72767 0.73257 0.74461 0.76032 0.76961 0.77486 0.81314 0.82514 0.83417 0.83859 0.84617 0.85081 0.85267 0.86020 0.86312 0.87302 0.87389 0.88137 0.88529 0.88924 0.89403 0.89901 0.90557 0.91110 0.91829 0.92622 0.93239 0.94102 0.95213 0.95682 0.95839 0.96030 0.96877 0.98073 0.98735 0.99782 1.00108 1.00647 1.01324 1.02658 1.03291 1.05248 1.05576 1.07330 1.08420 1.08503 1.10012 1.11772 1.13095 1.13706 1.14832 1.17125 1.17303 1.18948 1.20341 1.22307 1.23035 1.23459 1.24313 1.24926 1.26121 1.26803 1.27001 1.28129 1.29964 1.30803 1.31640 1.32357 1.33711 1.35962 1.37751 1.39160 1.40606 1.40938 1.41233 1.45971 1.47198 1.48518 1.49208 1.52770 1.55143 1.55146 1.55785 1.57127 1.58185 1.58703 1.60405 1.61844 1.62824 1.64218 1.64828 1.65883 1.68163 1.69192 1.70443 1.70897 1.71136 1.72258 1.73316 1.74172 1.75895 1.77089 1.77977 1.79285 1.81142 1.82913 1.84726 1.85313 1.87065 1.88369 1.90410 1.91841 1.92949 1.94307 1.95294 1.99222 2.00084 2.00266 2.02101 2.04387 2.05396 2.07924 2.11359 2.13026 2.14714 2.15614 2.16968 2.17953 2.19733 2.22727 2.23725 2.25082 2.26501 2.28158 2.29313 2.32040 2.32488 2.35940 2.37937 2.41252 2.43253 2.43774 2.44347 2.45828 2.49216 2.49626 2.50548 2.50914 2.51430 2.54196 2.54562 2.54907 2.56694 2.59417 2.59497 2.60191 2.61453 2.63189 2.65280 2.67324 2.70393 2.71890 2.72291 2.74617 2.76803 2.77918 2.78711 2.80917 2.81485 2.81918 2.82907 2.83773 2.84318 2.86374 2.87860 2.88889 2.90887 2.93266 2.95708 2.97652 2.98447 3.00640 3.03465 3.04232 3.07170 3.07405 3.08295 3.09017 3.11196 3.11689 3.12788 3.14687 3.17484 3.19756 3.23948 3.28730 3.29929 3.33815 3.37823 3.43579 3.45755 3.50596 3.55554 3.60087 3.65096 3.77981 3.78765 3.79685 3.80750 3.82191 3.83490 3.92798 3.97300 4.02502 4.11140 4.12898 4.27642 4.81447 4.99689 5.03860 5.04486 5.07468 5.09238 5.13832 5.16844 5.19708 5.28912 5.41973 5.48840 5.62376 7.31820 9.76197 9.78327 9.79589 9.83561 13.95412 14.02975 14.11754 23.45730 23.66146 23.84810 23.90075 23.90478 23.92635 23.96854 24.04477 24.09843 24.19936 25.81655 25.85790 25.88115 25.95582 26.02121 26.08722 26.14341 26.33301 26.49328 26.57422 26.76067 26.84381 49.88550 49.89994 49.92623 49.95097 163.41515 215.75477 215.77428 215.79175 215.84099 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376795 0.566364 0.539799 0.328795 0.512052 -0.099624 -0.145002 -0.164381 -0.371806 0.829838 -0.657563 -0.050177 -0.947639 0.260544 -0.926642 -0.103052 -1.093342 -0.354008 -0.340728 0.204803 0.206293 0.241543 0.198771 0.202245 0.192131 0.199075 0.207606 0.187311 -0.00000 -0.5217 -0.4237 1.4070 1.5593 -138.0656 -138.7350 -154.4379 0.6022 -3.6558 0.8799 5.6805 5.0112 -10.6917 0.6022 -3.6558 0.8799 145.8179 -17.6095 17.1024 -13.3930 -40.3197 -5.2018 -10.4738 -6.6274 -11.4169 4.3336 -5723.0002 -1961.4389 -1658.6285 -114.1762 -113.7313 6.5441 29.7409 45.8352 -36.7180 -1406.4219 -1295.0694 -596.1852 1.9201 -6.8935 1.2123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Tetrachlorvinphos CONF69 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9453762 RMSD=3.182e-10 Dipole=0.1149345,-0.3486878,-0.491492 Quadrupole=3.4979324,3.3008018,-6.7987341,-1.4056253,-3.3898656,-2.7063336 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.4965775681 -1.1310642873 -2.5872003625 0 3.7120785657 0.6065728861 1.7388875069 0 4.2549499447 -1.9388042685 -0.1874587653 0 -2.4746432987 3.3601502558 -0.805689117 0 -2.17860038 -0.4655959196 1.0901338515 0 -2.0412575004 0.4384083714 -0.2662728868 0 -3.7155022173 -0.8446185247 1.0249479194 0 -1.5016164074 -1.856175538 0.7350365725 0 -1.6653739561 0.222470853 2.3008606298 0 0.3907448514 0.441065377 -0.5192806617 0 -0.898616122 1.1712241055 -0.5467876463 0 0.6541174448 -0.6539775373 -1.3544028721 0 1.3587373607 0.8050806046 0.4180856448 0 2.5536594874 0.101843564 0.5295762008 0 1.8362407525 -1.37124407 -1.2481859162 0 2.7866979065 -0.9977274046 -0.3006867025 0 -0.9803198279 2.466128884 -0.841942627 0 -4.7476040001 0.183481504 1.1100736139 0 -0.405552914 -2.4147397191 1.5179621174 0 1.1583518555 1.6316015055 1.0869943306 0 2.0263811204 -2.2141791261 -1.8988753238 0 -0.1144367332 3.0421224172 -1.1354564423 0 -4.7454011265 0.7798276605 0.1970953266 0 -4.5830053038 0.8146113157 1.9849158275 0 -5.6876493964 -0.3550889332 1.2079903063 0 -0.7532260912 -2.6631992401 2.5212149243 0 0.4272807855 -1.7135089915 1.5648032085 0 -0.1077449795 -3.3167388898 0.9878313214 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.255,-1.9388,-.1875;-2.4746,3.3601,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tetrachlorvinphos CONF69 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0076879172 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 -0.0395261309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280701 0.000000 5.384071 3.237972 0.000000 5.220875 7.234126 8.587698 0.000000 4.098150 6.022502 6.722585 4.279967 0.000000 3.199373 6.095065 6.730496 3.002560 1.635826 0.000000 4.846766 7.601620 8.136048 4.750899 1.584290 2.473157 0.000000 3.545863 5.852817 5.830599 5.525457 1.586856 2.561044 2.451242 0.000000 5.204929 5.420364 6.775919 4.488942 1.484148 2.603477 2.640011 2.607564 0.000000 2.745036 4.019698 4.550381 4.100431 3.164456 2.445129 4.571530 3.229808 3.496942 0.000000 3.102491 5.177031 6.029978 2.709666 2.645194 1.386123 3.803790 3.342429 3.097927 1.482005 0.000000 1.752570 4.528638 3.997316 5.118931 3.746403 3.105218 4.979079 3.233918 4.416917 1.402110 2.528752 0.000000 4.027728 2.705945 4.035299 4.766635 3.818249 3.487515 5.370074 3.919741 3.609643 1.395769 2.482073 2.401469 0.000000 4.531921 1.749034 2.751867 6.138675 4.799010 4.675459 6.359526 4.507917 4.577362 2.427627 3.770987 2.780090 1.390975 0.000000 2.700498 4.043901 2.701374 6.416044 4.733591 4.390215 6.022153 3.912751 5.234211 2.430067 3.799414 1.386784 2.782240 2.417667 0.000000 4.003226 2.754990 1.747630 6.850390 5.183795 5.037144 6.637722 4.494363 5.298856 2.803301 4.283276 2.403410 2.409527 1.397390 1.393068 0.000000 4.027373 5.668971 6.873124 1.741721 3.709960 2.359796 4.682686 4.630435 3.921800 2.466741 1.330628 3.559363 3.133359 4.467652 4.777392 5.146035 0.000000 5.785248 8.493565 9.339896 4.350600 2.649807 3.046905 1.459270 3.851920 3.304487 5.396645 4.305291 5.996130 6.176782 7.324759 7.164187 7.755721 4.818016 0.000000 4.302147 5.111949 4.985505 6.559714 2.669437 3.741588 3.696499 1.458191 3.025716 3.597231 4.167186 3.531808 3.832713 4.008371 3.710269 3.937750 5.451824 5.076469 0.000000 4.885777 2.827927 4.894992 4.446210 3.941256 3.673220 5.467172 4.400442 3.381205 2.141662 2.666891 3.382092 1.082003 2.144238 3.863895 3.389770 2.998525 6.080946 4.359405 0.000000 2.830592 4.902197 2.823349 7.247581 5.447347 5.123211 6.587387 4.417287 6.099516 3.410119 4.673832 2.147973 3.863934 3.396963 1.081707 2.147567 5.662388 7.790342 4.198727 4.945596 0.000000 4.434984 5.369914 6.693271 2.404259 4.638762 3.353721 5.722043 5.423683 4.707878 2.720364 2.112280 3.781503 3.096464 4.305382 4.826557 5.043194 1.080589 5.889013 6.074761 2.923841 5.726658 0.000000 5.427367 8.598611 9.409844 3.580500 2.989492 2.764719 2.094005 4.214265 3.771345 5.196917 3.937551 5.798081 6.108190 7.338017 7.073469 7.754999 4.254298 1.090487 5.548354 6.030899 7.695077 5.323486 0.000000 6.433412 8.301339 9.508415 4.325787 2.867181 3.416118 2.104078 4.265004 2.993831 5.581104 4.484576 6.382418 6.144864 7.318336 7.512498 7.925975 4.868057 1.091222 5.300742 5.868298 8.242657 5.887838 1.795518 0.000000 6.477101 9.463695 10.164188 5.308608 3.512766 4.012389 2.040223 4.472116 4.207926 6.369003 5.323882 6.846401 7.184811 8.281800 7.979618 8.631550 5.858366 1.087810 5.677921 7.129468 8.521449 6.934947 1.788233 1.786631 0.000000 5.339402 5.589489 5.739642 7.093117 2.984819 4.364526 3.784327 2.098049 3.034413 4.493300 4.912899 4.586720 4.573020 4.748429 4.752144 4.823690 6.137785 5.103917 1.090470 4.914919 5.240709 6.806614 5.761374 5.200961 5.603612 0.000000 4.293238 4.025293 4.215712 6.307330 2.928005 3.751969 4.267208 2.104640 2.944317 2.997821 3.812939 3.113812 2.919909 2.981390 3.164683 3.091803 5.024255 5.530351 1.089739 3.457243 3.847709 5.495534 5.902880 5.627686 6.274153 1.791712 0.000000 4.208232 5.526980 4.723676 7.307515 3.525326 4.405948 4.373633 2.034706 4.083658 4.079335 4.808570 3.627229 4.411868 4.356579 3.544546 3.926308 6.127889 5.813328 1.087810 5.108709 3.755424 6.703992 6.238187 6.171725 6.321011 1.787463 1.785916 0.000000 C10H9Cl4O4P 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 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-.3903,2.8685;-3.477,1.1681,-2.0513;-4.6831,-.559,.4078;3.208,2.8202,.1654;1.9159,-1.1617,-.7248;2.0177,.0697,.3472;3.297,-1.8892,-.4542;.893,-2.1907,-.0822;1.6084,-.7072,-2.1038;-.3276,.7583,.4128;1.1091,1.1166,.3502;-.8753,.0246,1.4746;-1.1606,1.0986,-.6542;-2.4988,.7194,-.6726;-2.2048,-.3696,1.4659;-3.0184,-.0275,.388;1.53,2.3784,.3157;4.5651,-1.2175,-.7192;-.3088,-2.6362,-.7777;-.7455,1.6419,-1.4928;-2.6143,-.9355,2.2918;.8467,3.2121,.3909;4.7174,-.423,.012;4.5773,-.817,-1.7341;5.3291,-1.9841,-.6096;-.0353,-3.2186,-1.6581;-.9257,-1.7834,-1.06;-.8372,-3.2612,-.0612; 0.3576156 0.1563458 0.1493309 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94537618081 -2869.94537618066 0.000000000152 -2869.94537618 2 2.862385506376e+03 -1.135817472718e+04 3.343875060904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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 4.6145 268.68 0.1815 0.000 90 93 0.16868 92 93 0.61781 92 94 -0.26272 -2869.77579699 2 Singlet-A 4.6745 265.23 0.0489 0.000 91 93 0.50470 92 93 0.23916 92 94 0.40284 3 Singlet-A 5.0935 243.42 0.0999 0.000 90 94 0.19519 91 93 -0.40217 91 94 0.19310 92 93 0.16998 92 94 0.45914 4 Singlet-A 5.2697 235.28 0.0176 0.000 90 93 0.31801 90 94 0.12090 91 93 0.10955 91 94 0.44165 91 95 0.15807 92 95 -0.37199 5 Singlet-A 5.3156 233.25 0.0296 0.000 90 93 0.18885 91 93 0.13507 91 94 0.32886 91 95 -0.23399 92 95 0.49885 92 96 0.11409 6 Singlet-A 5.6525 219.34 0.1201 0.000 90 93 -0.20088 90 95 -0.22070 91 94 0.11682 91 95 0.57249 92 95 0.21459 7 Singlet-A 5.7462 215.77 0.7017 0.000 90 93 0.44530 91 94 -0.32561 91 95 0.19156 92 94 0.19021 92 95 0.10041 92 96 0.24648 8 Singlet-A 5.9121 209.71 0.0714 0.000 90 93 -0.21321 90 94 0.39677 91 96 -0.20293 92 96 0.43983 9 Singlet-A 5.9794 207.35 0.0561 0.000 90 94 0.39623 91 93 0.12875 91 94 -0.12709 92 96 -0.32355 92 97 -0.27273 92 98 0.22044 92 99 0.11058 10 Singlet-A 6.0833 203.81 0.0211 0.000 90 94 0.12978 90 95 0.53964 91 95 0.12782 92 95 0.16689 92 96 -0.12109 92 98 -0.24461 92 99 0.11765 PT9371.800S 2024-09-24T19:10:04.000 -101.57578 -101.57365 -101.57035 -101.56805 -77.21682 -19.18521 -19.17159 -19.16963 -19.10866 -10.27161 -10.27080 -10.26592 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21486 -10.21449 -9.49033 -9.48817 -9.48512 -9.48229 -7.25512 -7.25298 -7.24983 -7.24690 -7.24520 -7.24456 -7.24300 -7.24244 -7.23993 -7.23942 -7.23736 -7.23660 -6.69674 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90289 -0.88658 -0.87812 -0.84526 -0.80305 -0.76202 -0.74661 -0.73279 -0.70434 -0.65887 -0.63923 -0.62766 -0.56946 -0.55412 -0.53700 -0.53109 -0.51258 -0.50429 -0.49793 -0.47983 -0.47557 -0.46951 -0.46268 -0.46029 -0.45416 -0.44093 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32273 -0.31775 -0.28649 -0.26802 -0.25580 -0.06277 -0.04949 -0.02905 -0.01277 -0.00299 -0.00036 0.00746 0.01361 0.01884 0.02200 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06781 0.07197 0.07361 0.07914 0.08091 0.08597 0.09061 0.09222 0.09498 0.10009 0.10170 0.10617 0.10663 0.10835 0.11260 0.11393 0.11750 0.12006 0.12385 0.12915 0.13147 0.13312 0.13781 0.13824 0.14373 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20106 0.20540 0.20582 0.20891 0.21281 0.21699 0.21908 0.22085 0.22317 0.22998 0.23454 0.23831 0.24079 0.24508 0.24925 0.25152 0.25694 0.26383 0.26583 0.27198 0.27583 0.28033 0.28154 0.28483 0.28836 0.29023 0.29815 0.30523 0.31236 0.31464 0.31973 0.32289 0.32628 0.32727 0.33389 0.34451 0.34780 0.35066 0.35716 0.36158 0.36837 0.38384 0.38546 0.40209 0.41017 0.41358 0.42125 0.42385 0.43359 0.43941 0.44536 0.44818 0.45229 0.46424 0.47143 0.47442 0.47596 0.48001 0.48166 0.48844 0.49617 0.50090 0.51411 0.51792 0.52354 0.53100 0.53729 0.54607 0.55739 0.56362 0.57313 0.57413 0.58632 0.59735 0.60048 0.60972 0.61933 0.62439 0.63632 0.63806 0.64697 0.65822 0.66271 0.66505 0.67371 0.67503 0.68005 0.68725 0.69560 0.70056 0.70509 0.71511 0.72767 0.73257 0.74461 0.76032 0.76961 0.77486 0.81314 0.82514 0.83417 0.83859 0.84617 0.85081 0.85267 0.86020 0.86312 0.87302 0.87389 0.88137 0.88529 0.88924 0.89403 0.89901 0.90557 0.91110 0.91829 0.92622 0.93239 0.94102 0.95213 0.95682 0.95839 0.96030 0.96877 0.98073 0.98735 0.99782 1.00108 1.00647 1.01324 1.02658 1.03291 1.05248 1.05576 1.07330 1.08420 1.08503 1.10012 1.11772 1.13095 1.13706 1.14832 1.17125 1.17303 1.18948 1.20341 1.22307 1.23035 1.23459 1.24313 1.24926 1.26121 1.26803 1.27001 1.28129 1.29964 1.30803 1.31640 1.32357 1.33711 1.35962 1.37751 1.39160 1.40606 1.40938 1.41233 1.45971 1.47198 1.48518 1.49208 1.52770 1.55143 1.55146 1.55785 1.57127 1.58185 1.58703 1.60405 1.61844 1.62824 1.64218 1.64828 1.65883 1.68163 1.69192 1.70443 1.70897 1.71136 1.72258 1.73316 1.74172 1.75895 1.77089 1.77977 1.79285 1.81142 1.82913 1.84726 1.85313 1.87065 1.88369 1.90410 1.91841 1.92949 1.94307 1.95294 1.99222 2.00084 2.00266 2.02101 2.04387 2.05396 2.07924 2.11359 2.13026 2.14714 2.15614 2.16968 2.17953 2.19733 2.22727 2.23725 2.25082 2.26501 2.28158 2.29313 2.32040 2.32488 2.35940 2.37937 2.41252 2.43253 2.43774 2.44347 2.45828 2.49216 2.49626 2.50548 2.50914 2.51430 2.54196 2.54562 2.54907 2.56694 2.59417 2.59497 2.60191 2.61453 2.63189 2.65280 2.67324 2.70393 2.71890 2.72291 2.74617 2.76803 2.77918 2.78711 2.80917 2.81485 2.81918 2.82907 2.83773 2.84318 2.86374 2.87860 2.88889 2.90887 2.93266 2.95708 2.97652 2.98447 3.00640 3.03465 3.04232 3.07170 3.07405 3.08295 3.09017 3.11196 3.11689 3.12788 3.14687 3.17484 3.19756 3.23948 3.28730 3.29929 3.33815 3.37823 3.43579 3.45755 3.50596 3.55554 3.60087 3.65096 3.77981 3.78765 3.79685 3.80750 3.82191 3.83490 3.92798 3.97300 4.02502 4.11140 4.12898 4.27642 4.81447 4.99689 5.03860 5.04486 5.07468 5.09238 5.13832 5.16844 5.19708 5.28912 5.41973 5.48840 5.62376 7.31820 9.76197 9.78327 9.79589 9.83561 13.95412 14.02975 14.11754 23.45730 23.66146 23.84810 23.90075 23.90478 23.92635 23.96854 24.04477 24.09843 24.19936 25.81655 25.85790 25.88115 25.95582 26.02121 26.08722 26.14341 26.33301 26.49328 26.57422 26.76067 26.84381 49.88550 49.89994 49.92623 49.95097 163.41515 215.75477 215.77428 215.79175 215.84099 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376795 0.566364 0.539799 0.328795 0.512052 -0.099624 -0.145002 -0.164381 -0.371806 0.829838 -0.657563 -0.050177 -0.947639 0.260544 -0.926642 -0.103052 -1.093342 -0.354008 -0.340728 0.204803 0.206293 0.241543 0.198771 0.202245 0.192131 0.199075 0.207606 0.187311 -0.00000 -0.5217 -0.4237 1.4070 1.5593 -138.0656 -138.7350 -154.4379 0.6022 -3.6558 0.8799 5.6805 5.0112 -10.6917 0.6022 -3.6558 0.8799 145.8179 -17.6095 17.1024 -13.3930 -40.3197 -5.2018 -10.4738 -6.6274 -11.4169 4.3336 -5723.0002 -1961.4389 -1658.6285 -114.1762 -113.7313 6.5441 29.7409 45.8352 -36.7180 -1406.4219 -1295.0694 -596.1852 1.9201 -6.8935 1.2123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Tetrachlorvinphos CONF69 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9453762 RMSD=2.604e-10 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.4965775681 -1.1310642873 -2.5872003625 0 3.7120785657 0.6065728861 1.7388875069 0 4.2549499447 -1.9388042685 -0.1874587653 0 -2.4746432987 3.3601502558 -0.805689117 0 -2.17860038 -0.4655959196 1.0901338515 0 -2.0412575004 0.4384083714 -0.2662728868 0 -3.7155022173 -0.8446185247 1.0249479194 0 -1.5016164074 -1.856175538 0.7350365725 0 -1.6653739561 0.222470853 2.3008606298 0 0.3907448514 0.441065377 -0.5192806617 0 -0.898616122 1.1712241055 -0.5467876463 0 0.6541174448 -0.6539775373 -1.3544028721 0 1.3587373607 0.8050806046 0.4180856448 0 2.5536594874 0.101843564 0.5295762008 0 1.8362407525 -1.37124407 -1.2481859162 0 2.7866979065 -0.9977274046 -0.3006867025 0 -0.9803198279 2.466128884 -0.841942627 0 -4.7476040001 0.183481504 1.1100736139 0 -0.405552914 -2.4147397191 1.5179621174 0 1.1583518555 1.6316015055 1.0869943306 0 2.0263811204 -2.2141791261 -1.8988753238 0 -0.1144367332 3.0421224172 -1.1354564423 0 -4.7454011265 0.7798276605 0.1970953266 0 -4.5830053038 0.8146113157 1.9849158275 0 -5.6876493964 -0.3550889332 1.2079903063 0 -0.7532260912 -2.6631992401 2.5212149243 0 0.4272807855 -1.7135089915 1.5648032085 0 -0.1077449795 -3.3167388898 0.9878313214 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4966,-1.1311,-2.5872;3.7121,.6066,1.7389;4.255,-1.9388,-.1875;-2.4746,3.3601,-.8057;-2.1786,-.4656,1.0901;-2.0413,.4384,-.2663;-3.7155,-.8446,1.0249;-1.5016,-1.8562,.735;-1.6654,.2225,2.3009;.3907,.4411,-.5193;-.8986,1.1712,-.5468;.6541,-.654,-1.3544;1.3587,.8051,.4181;2.5537,.1018,.5296;1.8362,-1.3712,-1.2482;2.7867,-.9977,-.3007;-.9803,2.4661,-.8419;-4.7476,.1835,1.1101;-.4056,-2.4147,1.518;1.1584,1.6316,1.087;2.0264,-2.2142,-1.8989;-.1144,3.0421,-1.1355;-4.7454,.7798,.1971;-4.583,.8146,1.9849;-5.6876,-.3551,1.208;-.7532,-2.6632,2.5212;.4273,-1.7135,1.5648;-.1077,-3.3167,.9878; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetrachlorvinphos CONF69 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 976 A 862 A 862 1283 976 92 92 2282.0076879172 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 -0.0395261309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280701 0.000000 5.384071 3.237972 0.000000 5.220875 7.234126 8.587698 0.000000 4.098150 6.022502 6.722585 4.279967 0.000000 3.199373 6.095065 6.730496 3.002560 1.635826 0.000000 4.846766 7.601620 8.136048 4.750899 1.584290 2.473157 0.000000 3.545863 5.852817 5.830599 5.525457 1.586856 2.561044 2.451242 0.000000 5.204929 5.420364 6.775919 4.488942 1.484148 2.603477 2.640011 2.607564 0.000000 2.745036 4.019698 4.550381 4.100431 3.164456 2.445129 4.571530 3.229808 3.496942 0.000000 3.102491 5.177031 6.029978 2.709666 2.645194 1.386123 3.803790 3.342429 3.097927 1.482005 0.000000 1.752570 4.528638 3.997316 5.118931 3.746403 3.105218 4.979079 3.233918 4.416917 1.402110 2.528752 0.000000 4.027728 2.705945 4.035299 4.766635 3.818249 3.487515 5.370074 3.919741 3.609643 1.395769 2.482073 2.401469 0.000000 4.531921 1.749034 2.751867 6.138675 4.799010 4.675459 6.359526 4.507917 4.577362 2.427627 3.770987 2.780090 1.390975 0.000000 2.700498 4.043901 2.701374 6.416044 4.733591 4.390215 6.022153 3.912751 5.234211 2.430067 3.799414 1.386784 2.782240 2.417667 0.000000 4.003226 2.754990 1.747630 6.850390 5.183795 5.037144 6.637722 4.494363 5.298856 2.803301 4.283276 2.403410 2.409527 1.397390 1.393068 0.000000 4.027373 5.668971 6.873124 1.741721 3.709960 2.359796 4.682686 4.630435 3.921800 2.466741 1.330628 3.559363 3.133359 4.467652 4.777392 5.146035 0.000000 5.785248 8.493565 9.339896 4.350600 2.649807 3.046905 1.459270 3.851920 3.304487 5.396645 4.305291 5.996130 6.176782 7.324759 7.164187 7.755721 4.818016 0.000000 4.302147 5.111949 4.985505 6.559714 2.669437 3.741588 3.696499 1.458191 3.025716 3.597231 4.167186 3.531808 3.832713 4.008371 3.710269 3.937750 5.451824 5.076469 0.000000 4.885777 2.827927 4.894992 4.446210 3.941256 3.673220 5.467172 4.400442 3.381205 2.141662 2.666891 3.382092 1.082003 2.144238 3.863895 3.389770 2.998525 6.080946 4.359405 0.000000 2.830592 4.902197 2.823349 7.247581 5.447347 5.123211 6.587387 4.417287 6.099516 3.410119 4.673832 2.147973 3.863934 3.396963 1.081707 2.147567 5.662388 7.790342 4.198727 4.945596 0.000000 4.434984 5.369914 6.693271 2.404259 4.638762 3.353721 5.722043 5.423683 4.707878 2.720364 2.112280 3.781503 3.096464 4.305382 4.826557 5.043194 1.080589 5.889013 6.074761 2.923841 5.726658 0.000000 5.427367 8.598611 9.409844 3.580500 2.989492 2.764719 2.094005 4.214265 3.771345 5.196917 3.937551 5.798081 6.108190 7.338017 7.073469 7.754999 4.254298 1.090487 5.548354 6.030899 7.695077 5.323486 0.000000 6.433412 8.301339 9.508415 4.325787 2.867181 3.416118 2.104078 4.265004 2.993831 5.581104 4.484576 6.382418 6.144864 7.318336 7.512498 7.925975 4.868057 1.091222 5.300742 5.868298 8.242657 5.887838 1.795518 0.000000 6.477101 9.463695 10.164188 5.308608 3.512766 4.012389 2.040223 4.472116 4.207926 6.369003 5.323882 6.846401 7.184811 8.281800 7.979618 8.631550 5.858366 1.087810 5.677921 7.129468 8.521449 6.934947 1.788233 1.786631 0.000000 5.339402 5.589489 5.739642 7.093117 2.984819 4.364526 3.784327 2.098049 3.034413 4.493300 4.912899 4.586720 4.573020 4.748429 4.752144 4.823690 6.137785 5.103917 1.090470 4.914919 5.240709 6.806614 5.761374 5.200961 5.603612 0.000000 4.293238 4.025293 4.215712 6.307330 2.928005 3.751969 4.267208 2.104640 2.944317 2.997821 3.812939 3.113812 2.919909 2.981390 3.164683 3.091803 5.024255 5.530351 1.089739 3.457243 3.847709 5.495534 5.902880 5.627686 6.274153 1.791712 0.000000 4.208232 5.526980 4.723676 7.307515 3.525326 4.405948 4.373633 2.034706 4.083658 4.079335 4.808570 3.627229 4.411868 4.356579 3.544546 3.926308 6.127889 5.813328 1.087810 5.108709 3.755424 6.703992 6.238187 6.171725 6.321011 1.787463 1.785916 0.000000 C10H9Cl4O4P 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 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-.3903,2.8685;-3.477,1.1681,-2.0513;-4.6831,-.559,.4078;3.208,2.8202,.1654;1.9159,-1.1617,-.7248;2.0177,.0697,.3472;3.297,-1.8892,-.4542;.893,-2.1907,-.0822;1.6084,-.7072,-2.1038;-.3276,.7583,.4128;1.1091,1.1166,.3502;-.8753,.0246,1.4746;-1.1606,1.0986,-.6542;-2.4988,.7194,-.6726;-2.2048,-.3696,1.4659;-3.0184,-.0275,.388;1.53,2.3784,.3157;4.5651,-1.2175,-.7192;-.3088,-2.6362,-.7777;-.7455,1.6419,-1.4928;-2.6143,-.9355,2.2918;.8467,3.2121,.3909;4.7174,-.423,.012;4.5773,-.817,-1.7341;5.3291,-1.9841,-.6096;-.0353,-3.2186,-1.6581;-.9257,-1.7834,-1.06;-.8372,-3.2612,-.0612; 0.3576156 0.1563458 0.1493309 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= 862 RedAO= T EigKep= 1.30D-06 NBF= 862 NBsUse= 858 1.00D-06 EigRej= 9.60D-07 NBFU= 858 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= 960 960 960 960 960 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94811902814 -2870.05416242005 -0.106043391904 -2870.05351366213 0.000648757918 -2870.05619007646 -0.002676414333 -2870.05626680084 -0.000076724374 -2870.05627547067 -0.000008669833 -2870.05627732054 -0.000001849875 -2870.05627737816 -0.000000057617 -2870.05627739216 -0.000000014003 -2870.05627739410 -0.000000001934 -2870.05627739416 -0.000000000056 -2870.05627739414 0.000000000016 -2870.05627739 12 2.862018456071e+03 -1.135872844963e+04 3.344684932438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322699193 LenY= 11321745641 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. PT9334.300S 2024-09-24T19:29:44.000 -101.57333 -101.57124 -101.56822 -101.56579 -77.19706 -19.18333 -19.16974 -19.16776 -19.10415 -10.26861 -10.26773 -10.26298 -10.26295 -10.23720 -10.22668 -10.22665 -10.22438 -10.21212 -10.21180 -9.48797 -9.48587 -9.48313 -9.47998 -7.25201 -7.24992 -7.24709 -7.24386 -7.24324 -7.24260 -7.24110 -7.24053 -7.23835 -7.23783 -7.23543 -7.23473 -6.67276 -4.83603 -4.83512 -4.83349 -1.11855 -1.06667 -1.04889 -0.98278 -0.93797 -0.89906 -0.88269 -0.87442 -0.84216 -0.79956 -0.75838 -0.74232 -0.72951 -0.70130 -0.65560 -0.63417 -0.62486 -0.56602 -0.55041 -0.53296 -0.52761 -0.50928 -0.50156 -0.49438 -0.47768 -0.47322 -0.46786 -0.46104 -0.45760 -0.45258 -0.43879 -0.43587 -0.42610 -0.41911 -0.40214 -0.39056 -0.38202 -0.37341 -0.36727 -0.36554 -0.36189 -0.34857 -0.34541 -0.33393 -0.33161 -0.32955 -0.32575 -0.32368 -0.32135 -0.31653 -0.28509 -0.26672 -0.25430 -0.06275 -0.04996 -0.02983 -0.01247 -0.00349 -0.00125 0.00660 0.01295 0.01761 0.02070 0.02212 0.02590 0.03429 0.03892 0.04317 0.04754 0.05125 0.05835 0.06091 0.06616 0.07023 0.07129 0.07742 0.07905 0.08385 0.08934 0.09063 0.09226 0.09782 0.09981 0.10323 0.10433 0.10658 0.10968 0.11121 0.11256 0.11794 0.12213 0.12527 0.12802 0.13081 0.13288 0.13462 0.14036 0.14611 0.14721 0.15167 0.15857 0.15918 0.16328 0.16762 0.17325 0.17420 0.17583 0.17767 0.18774 0.19086 0.19514 0.19626 0.19768 0.20046 0.20274 0.20686 0.20904 0.21259 0.21623 0.22200 0.22538 0.22816 0.23009 0.23289 0.23691 0.23781 0.24145 0.24379 0.25076 0.25832 0.26002 0.26108 0.26279 0.26598 0.26956 0.27473 0.27864 0.28068 0.28667 0.28819 0.29150 0.29512 0.30017 0.30396 0.30873 0.30985 0.31541 0.31658 0.31911 0.32449 0.32884 0.33058 0.33458 0.33788 0.34123 0.34369 0.34589 0.35309 0.35718 0.36105 0.36769 0.37146 0.37579 0.37899 0.38318 0.38669 0.39007 0.39416 0.39628 0.40050 0.40792 0.40939 0.41355 0.41457 0.42300 0.42770 0.42839 0.43245 0.44193 0.44536 0.44875 0.45352 0.45629 0.46084 0.46249 0.46700 0.47268 0.48292 0.49081 0.49331 0.49518 0.49927 0.50421 0.50876 0.51435 0.52032 0.52115 0.53203 0.53427 0.53869 0.54209 0.55032 0.55277 0.55623 0.55890 0.56742 0.56970 0.57689 0.57932 0.58444 0.58934 0.59075 0.59728 0.59964 0.60436 0.60747 0.61118 0.62032 0.62389 0.62835 0.63319 0.63469 0.64545 0.65078 0.65153 0.65739 0.66276 0.66823 0.67936 0.68049 0.68624 0.69510 0.69730 0.71115 0.71623 0.72419 0.73184 0.73702 0.74113 0.74714 0.75605 0.75883 0.76460 0.77674 0.78275 0.79182 0.80103 0.80708 0.81093 0.81567 0.82698 0.82911 0.83374 0.83765 0.84652 0.85403 0.85898 0.86790 0.86952 0.87641 0.88877 0.89110 0.90379 0.90459 0.91234 0.92858 0.93909 0.94697 0.95559 0.95917 0.96615 0.97464 0.98094 0.98630 0.98951 0.99501 1.00608 1.00947 1.01216 1.01974 1.02435 1.03174 1.03621 1.04072 1.04554 1.05337 1.07034 1.07105 1.07841 1.08140 1.09467 1.09819 1.10596 1.10696 1.11007 1.11558 1.11889 1.12109 1.13065 1.13597 1.14022 1.14414 1.14670 1.15374 1.15641 1.15664 1.16194 1.16574 1.17477 1.17793 1.18601 1.18748 1.19255 1.19539 1.20117 1.20711 1.21277 1.21659 1.22148 1.22517 1.23006 1.23916 1.24386 1.25378 1.25637 1.26206 1.26524 1.27203 1.27445 1.28216 1.28676 1.28852 1.29372 1.29919 1.30657 1.30899 1.31794 1.32058 1.32457 1.32515 1.33216 1.33825 1.34623 1.35099 1.35846 1.36284 1.36489 1.37546 1.38308 1.39053 1.39659 1.39712 1.40163 1.41188 1.42209 1.42493 1.43595 1.43944 1.44588 1.45150 1.45846 1.46368 1.48295 1.48427 1.49828 1.50200 1.50976 1.51796 1.53243 1.53794 1.54826 1.56041 1.57928 1.58903 1.59884 1.60790 1.62589 1.63625 1.65146 1.65636 1.66810 1.67633 1.68620 1.69198 1.69918 1.72622 1.73337 1.74520 1.75344 1.78091 1.78809 1.80493 1.81003 1.82394 1.83131 1.84478 1.85156 1.86243 1.88101 1.89175 1.90108 1.91250 1.91717 1.92573 1.93155 1.94449 1.94961 1.96636 1.96940 1.97372 1.98424 1.99641 2.00375 2.01339 2.02473 2.03678 2.04092 2.04878 2.05722 2.06266 2.07187 2.08159 2.08222 2.09316 2.09729 2.10053 2.10678 2.11028 2.11392 2.12867 2.13894 2.14028 2.14384 2.14926 2.16177 2.16880 2.17533 2.18008 2.18482 2.19014 2.20876 2.21523 2.22722 2.23905 2.24294 2.24447 2.24670 2.26097 2.27060 2.27804 2.27836 2.28543 2.30446 2.30486 2.31747 2.32488 2.33922 2.34850 2.35959 2.37088 2.39567 2.40114 2.41605 2.42681 2.43185 2.44481 2.45711 2.47557 2.48969 2.50403 2.51364 2.52112 2.54233 2.55978 2.59287 2.62240 2.63766 2.65728 2.66709 2.66899 2.68255 2.68784 2.70695 2.71917 2.74382 2.75709 2.77500 2.78206 2.79924 2.80774 2.81903 2.82195 2.83870 2.85796 2.86236 2.86683 2.88326 2.90042 2.91824 2.92427 2.92944 2.93837 2.94359 2.96400 2.97612 2.98031 2.99603 3.00453 3.00726 3.02177 3.02693 3.03730 3.05319 3.06985 3.07630 3.09002 3.09954 3.11067 3.11715 3.13571 3.14900 3.15714 3.16702 3.19074 3.19212 3.21359 3.22041 3.23451 3.24540 3.25290 3.27365 3.27774 3.30423 3.30656 3.31338 3.33338 3.34070 3.34935 3.35701 3.36843 3.37948 3.39164 3.40493 3.42246 3.43353 3.44833 3.45760 3.46345 3.48541 3.51106 3.51492 3.52757 3.53945 3.55254 3.55537 3.57374 3.58100 3.59548 3.60102 3.60327 3.61110 3.63333 3.64306 3.65590 3.65903 3.66174 3.66914 3.67877 3.68753 3.69571 3.70173 3.71090 3.73456 3.74084 3.76406 3.77687 3.78204 3.80173 3.80938 3.82234 3.83889 3.84935 3.86883 3.89602 3.92254 3.94334 3.96093 4.00314 4.03453 4.04969 4.07820 4.12089 4.15479 4.17159 4.18499 4.21252 4.22897 4.23586 4.24108 4.24791 4.26561 4.27147 4.29389 4.30200 4.31981 4.33403 4.33541 4.33810 4.35947 4.36730 4.38475 4.40696 4.43646 4.44364 4.44943 4.45695 4.46616 4.47203 4.47833 4.49285 4.50294 4.51331 4.52204 4.54332 4.56940 4.59093 4.65937 4.68077 4.72346 4.73368 4.75973 4.79089 4.87795 4.91971 4.95817 5.01678 5.04312 5.05325 5.05810 5.07370 5.08831 5.10100 5.11283 5.12339 5.13112 5.14099 5.16080 5.16404 5.16659 5.16976 5.18890 5.20565 5.20628 5.21973 5.22801 5.24453 5.24930 5.25616 5.26734 5.27404 5.28821 5.29251 5.30743 5.32129 5.32264 5.33637 5.34181 5.35901 5.37569 5.38893 5.40811 5.43199 5.44104 5.47537 5.49283 5.51517 5.52582 5.54956 5.57668 5.59276 5.60962 5.63573 5.66816 5.71723 5.73030 5.74823 5.76736 5.77770 5.81630 5.82070 5.82525 5.83884 5.84363 5.85722 5.87826 5.88077 5.90882 5.96017 5.96946 6.00376 6.01064 6.11814 6.20603 6.27332 6.36228 6.38142 6.44406 6.47623 6.55877 6.69793 7.10712 7.12801 7.13130 7.15067 7.16541 7.20497 7.24539 7.25534 7.27127 7.27702 7.28305 7.28490 7.28976 7.33506 7.34100 7.35743 7.38005 7.39993 7.42913 7.43474 7.46410 7.48384 7.56826 7.59743 7.60837 7.62501 7.67166 7.81253 7.83384 7.84728 7.87092 7.89488 7.90942 7.92469 7.93578 7.95385 7.95600 7.96663 8.03116 8.10830 8.12513 8.14987 8.22499 8.24740 8.30893 8.37898 8.38976 8.42688 8.49032 8.67351 9.34222 9.99312 10.03481 10.11134 10.14681 14.15617 14.24354 14.27137 14.37145 14.37923 14.38996 14.40479 14.41628 14.42777 14.43369 14.45709 14.48062 14.51490 14.52541 14.53612 14.57719 14.66604 14.80596 14.84706 14.87022 14.91379 15.02997 15.15493 23.86575 24.23421 24.25992 24.27548 24.86486 24.94581 25.28758 25.37627 25.70390 25.75138 25.95245 25.99034 26.19596 26.32163 26.51767 26.83616 27.01801 27.28207 27.86893 27.96364 28.49409 28.64627 50.12801 50.15470 50.16808 50.23763 164.62343 216.00711 216.04826 216.12914 216.17068 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H -0.774382 -0.342652 -0.340998 -0.347174 0.951489 -0.613856 -0.483087 -0.379061 -0.580470 0.767718 1.216260 0.729577 -0.865250 0.376477 -0.818150 0.675829 -0.475468 -0.141304 -0.240102 0.174529 0.175133 0.184255 0.188914 0.188385 0.168714 0.181464 0.255277 0.167933 -0.00000 -0.4264 -0.5810 1.6138 1.7674 -137.6597 -137.6733 -153.7492 -0.1636 -3.1827 0.6313 5.3677 5.3541 -10.7218 -0.1636 -3.1827 0.6313 144.4110 -19.9553 16.4718 -11.3790 -41.2943 -3.7344 -9.8900 -6.4113 -10.4969 3.6134 -5723.2646 -1950.6362 -1654.1914 -123.2327 -108.2714 -2.4399 27.7731 43.6287 -35.2833 -1397.0547 -1292.5840 -595.0936 2.5369 -6.7381 1.3017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Single Point Tetrachlorvinphos CONF69 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2870.0562774 RMSD=7.480e-09 Dipole=0.0570322,-0.4167996,-0.5536643 Quadrupole=3.6345325,3.2625005,-6.897033,-0.7107315,-3.182581,-2.6732523 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.4965775681 -1.1310642873 -2.5872003625 0 3.7120785657 0.6065728861 1.7388875069 0 4.2549499447 -1.9388042685 -0.1874587653 0 -2.4746432987 3.3601502558 -0.805689117 0 -2.17860038 -0.4655959196 1.0901338515 0 -2.0412575004 0.4384083714 -0.2662728868 0 -3.7155022173 -0.8446185247 1.0249479194 0 -1.5016164074 -1.856175538 0.7350365725 0 -1.6653739561 0.222470853 2.3008606298 0 0.3907448514 0.441065377 -0.5192806617 0 -0.898616122 1.1712241055 -0.5467876463 0 0.6541174448 -0.6539775373 -1.3544028721 0 1.3587373607 0.8050806046 0.4180856448 0 2.5536594874 0.101843564 0.5295762008 0 1.8362407525 -1.37124407 -1.2481859162 0 2.7866979065 -0.9977274046 -0.3006867025 0 -0.9803198279 2.466128884 -0.841942627 0 -4.7476040001 0.183481504 1.1100736139 0 -0.405552914 -2.4147397191 1.5179621174 0 1.1583518555 1.6316015055 1.0869943306 0 2.0263811204 -2.2141791261 -1.8988753238 0 -0.1144367332 3.0421224172 -1.1354564423 0 -4.7454011265 0.7798276605 0.1970953266 0 -4.5830053038 0.8146113157 1.9849158275 0 -5.6876493964 -0.3550889332 1.2079903063 0 -0.7532260912 -2.6631992401 2.5212149243 0 0.4272807855 -1.7135089915 1.5648032085 0 -0.1077449795 -3.3167388898 0.9878313214