Gaussian 16 GINC-CABRERA ALCAMI Optimization Dimethylvinphos_E CONF22 octanol EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 84 84 488 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H10Cl3O4P)] C1[X(C10H10Cl3O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 321.4373609999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8232,-.4279,2.6063;3.9962,-1.933,-1.4417;.7118,3.637,.3864;-2.5396,-.3986,.0114;-1.7158,.6078,.9675;-2.4811,.3737,-1.3693;-1.6104,-1.6578,-.2663;-3.85,-.695,.6134;.5571,.5346,.096;-.5988,1.3126,.5767;1.2573,-.3253,.9376;.957,.6222,-1.2333;2.3168,-1.0895,.4795;2.0152,-.1268,-1.7176;2.6801,-.9816,-.8536;-.6446,2.6323,.7029;-2.9718,-.231,-2.5748;-1.5628,-2.7489,.6628;.4258,1.284,-1.9045;2.8503,-1.7492,1.1499;2.3096,-.046,-2.7548;-1.53,3.1527,1.0443;-2.2752,-.9864,-2.9365;-3.0542,.5633,-3.312;-3.9548,-.6788,-2.4263;-1.269,-2.4159,1.6588;-.8134,-3.4424,.2888;-2.5258,-3.256,.7203; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488851/Gau-3481585.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488851/" 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 Dimethylvinphos_E CONF22 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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 4 4 4 5 6 7 9 9 9 10 11 12 12 13 13 14 14 16 17 17 17 18 18 18 11 15 16 5 6 7 8 10 17 18 10 11 12 16 13 14 19 15 20 15 21 22 23 24 25 26 27 28 1.7273 1.7272 1.7174 1.6142 1.5831 1.5894 1.4722 1.3775 1.4352 1.4338 1.4739 1.3921 1.3909 1.3265 1.3843 1.3839 1.082 1.386 1.0814 1.3853 1.0811 1.0823 1.0894 1.0868 1.0904 1.0906 1.0874 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 10 10 11 5 5 9 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 3 10 6 6 6 23 23 24 7 7 7 26 26 27 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 8 7 8 8 10 17 18 11 12 12 9 16 16 9 13 13 14 19 19 15 20 20 15 21 21 13 14 14 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.1619 107.3996 109.7294 102.2691 119.1978 115.6108 124.3898 120.9521 120.6031 121.5575 120.262 118.1639 117.2827 117.0051 125.6815 119.6257 118.6366 121.7265 121.3506 119.3549 119.293 118.4234 120.61 120.9654 118.8576 120.2295 120.9121 118.9689 119.5575 121.4732 122.4916 115.0203 122.4591 110.6379 106.7201 111.5274 109.2702 109.6914 108.9149 111.6211 106.5814 111.0303 108.86 109.3837 109.2849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 1 1 9 9 9 9 19 19 11 11 20 20 12 12 21 21 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 6 6 6 7 7 7 10 10 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 17 17 17 18 18 18 9 16 23 24 25 26 27 28 5 16 5 16 1 13 1 13 14 19 14 19 3 22 3 22 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 13 -38.1735 68.6137 -164.9721 173.0483 62.2651 -66.6579 84.5026 -169.4904 -38.3531 -58.7103 123.1911 -75.1032 166.1224 47.2833 -57.3581 -176.0976 64.9773 -65.0329 112.8813 113.4557 -68.63 -3.3119 177.9207 178.1688 -0.5986 -178.1469 1.4101 0.3924 179.9494 174.6546 -3.2906 -3.2648 178.7899 -178.5966 1.0127 0.1826 179.7919 0.2196 179.8814 -179.3377 0.3241 -179.7701 0.4594 0.6221 -179.1484 179.5731 -0.6577 -0.0863 179.6829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 506 A 488 A 793 506 1995.6350955220 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= 488 RedAO= T EigKep= 1.56D-06 NBF= 488 NBsUse= 486 1.00D-06 EigRej= 9.04D-07 NBFU= 486 Berny optimization. local minimum Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00623 0.01005 0.01407 0.01781 0.02036 0.02171 0.02213 0.02271 0.02282 0.02287 0.02297 0.02314 0.02353 0.02947 0.03131 0.03451 0.03798 0.06149 0.10218 0.10272 0.10718 0.10796 0.12790 0.13275 0.14718 0.15341 0.15945 0.15974 0.15994 0.16002 0.16008 0.16039 0.16085 0.16246 0.16729 0.18797 0.20070 0.21764 0.22373 0.22759 0.24064 0.24321 0.24748 0.24998 0.25084 0.25572 0.25976 0.28313 0.30377 0.32954 0.33635 0.34264 0.34773 0.34811 0.34854 0.35021 0.35141 0.35306 0.35738 0.35774 0.35834 0.35987 0.36226 0.38980 0.40528 0.43460 0.45436 0.47632 0.47860 0.48094 0.48465 0.49605 0.50173 0.54225 0.55234 0.63716 0.86255 -1.28869924e-06 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 3.32296 3.32581 3.29529 3.06388 3.00139 3.01376 2.79974 2.65258 2.75276 2.75077 2.79382 2.64455 2.64265 2.51194 2.62630 2.62544 2.04678 2.62814 2.04379 2.62772 2.04502 2.04381 2.06162 2.05579 2.06253 2.06179 2.05611 2.06117 1.76655 1.88237 1.91381 1.78482 2.07813 2.01432 2.16524 2.12544 2.12130 2.13277 2.08728 2.06188 2.03841 2.02064 2.22401 2.09788 2.06057 2.12459 2.11933 2.07472 2.08896 2.06332 2.10745 2.11240 2.06941 2.10553 2.10819 2.07129 2.08420 2.12769 2.14592 2.00076 2.13620 1.91519 1.84343 1.92419 1.92526 1.93284 1.92102 1.93187 1.84349 1.91585 1.91962 1.92487 1.92673 -0.78457 1.08186 -2.99482 3.01898 1.07678 -1.16690 1.47931 -2.95021 -0.66693 -1.03859 2.11916 -1.15069 3.05743 0.98270 -0.91126 -2.98839 1.21762 -1.11815 2.00512 1.96848 -1.19143 -0.08712 3.07296 3.10867 -0.01443 -3.07764 0.04362 0.01122 3.13247 3.05139 -0.06192 -0.07204 3.09783 -3.12056 0.01544 0.00292 3.13892 0.00332 3.13344 -3.11777 0.01234 -3.13222 0.01245 0.01498 -3.12354 3.12916 -0.01553 -0.00094 3.13756 0.00001 0.00000 0.00002 0.00003 0.00006 0.00010 0.00002 0.00001 -0.00000 0.00005 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00005 -0.00002 -0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00005 0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.32296 3.32581 3.29529 3.06388 3.00139 3.01376 2.79974 2.65258 2.75276 2.75077 2.79382 2.64455 2.64265 2.51194 2.62630 2.62544 2.04678 2.62814 2.04379 2.62772 2.04502 2.04381 2.06162 2.05579 2.06253 2.06179 2.05611 2.06117 1.76655 1.88238 1.91381 1.78481 2.07813 2.01432 2.16524 2.12544 2.12130 2.13277 2.08728 2.06188 2.03841 2.02064 2.22401 2.09788 2.06057 2.12459 2.11933 2.07472 2.08896 2.06332 2.10745 2.11240 2.06941 2.10553 2.10819 2.07129 2.08420 2.12769 2.14592 2.00076 2.13620 1.91519 1.84343 1.92419 1.92526 1.93284 1.92102 1.93187 1.84349 1.91585 1.91962 1.92486 1.92673 -0.78457 1.08185 -2.99483 3.01898 1.07678 -1.16691 1.47931 -2.95021 -0.66693 -1.03860 2.11915 -1.15068 3.05743 0.98271 -0.91125 -2.98838 1.21762 -1.11815 2.00512 1.96848 -1.19143 -0.08712 3.07297 3.10867 -0.01443 -3.07764 0.04362 0.01122 3.13247 3.05139 -0.06192 -0.07204 3.09783 -3.12056 0.01544 0.00292 3.13892 0.00332 3.13344 -3.11777 0.01234 -3.13222 0.01244 0.01498 -3.12354 3.12916 -0.01553 -0.00094 3.13756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.000051 0.000016 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.147042e-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 4 4 4 5 6 7 9 9 9 10 11 12 12 13 13 14 14 16 17 17 17 18 18 18 11 15 16 5 6 7 8 10 17 18 10 11 12 16 13 14 19 15 20 15 21 22 23 24 25 26 27 28 1.7584 1.7599 1.7438 1.6213 1.5883 1.5948 1.4816 1.4037 1.4567 1.4556 1.4784 1.3994 1.3984 1.3293 1.3898 1.3893 1.0831 1.3908 1.0815 1.3905 1.0822 1.0815 1.091 1.0879 1.0914 1.0911 1.088 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 10 10 11 5 5 9 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 3 10 6 6 6 23 23 24 7 7 7 26 26 27 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 8 7 8 8 10 17 18 11 12 12 9 16 16 9 13 13 14 19 19 15 20 20 15 21 21 13 14 14 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.2158 107.8521 109.6535 102.2624 119.068 115.4122 124.0591 121.7786 121.5417 122.1986 119.5925 118.1367 116.7923 115.7739 127.4263 120.1997 118.0622 121.73 121.4284 118.8728 119.6886 118.2197 120.748 121.0314 118.5683 120.6381 120.7904 118.6763 119.4159 121.9076 122.9523 114.6349 122.395 109.7323 105.6205 110.2482 110.3094 110.7438 110.0663 110.6879 105.6243 109.77 109.9859 110.2866 110.3934 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 1 1 9 9 9 9 19 19 11 11 20 20 12 12 21 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 6 6 6 7 7 7 10 10 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 17 17 17 18 18 18 9 16 23 24 25 26 27 28 5 16 5 16 1 13 1 13 14 19 14 19 3 22 3 22 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 -44.9523 61.9859 -171.5908 172.9749 61.6949 -66.8587 84.7581 -169.0345 -38.2125 -59.5068 121.4189 -65.9297 175.1776 56.3047 -52.2112 -171.222 69.7645 -64.0655 114.8848 112.7856 -68.2641 -4.9915 176.0679 178.1136 -0.8271 -176.3357 2.4991 0.6427 179.4775 174.8318 -3.5479 -4.1277 177.4926 -178.7951 0.8846 0.1674 179.847 0.1902 179.5326 -178.6352 0.7072 -179.4629 0.7131 0.8584 -178.9656 179.2875 -0.8898 -0.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0366994310 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8232,-.428,2.6063;3.9962,-1.933,-1.4417;.7118,3.637,.3863;-2.5397,-.3986,.0113;-1.7158,.6078,.9675;-2.4811,.3737,-1.3693;-1.6105,-1.6578,-.2663;-3.85,-.695,.6134;.5571,.5346,.096;-.5988,1.3126,.5767;1.2573,-.3253,.9376;.957,.6222,-1.2333;2.3168,-1.0895,.4795;2.0152,-.1268,-1.7176;2.6801,-.9816,-.8536;-.6446,2.6323,.7029;-2.9718,-.231,-2.5748;-1.5627,-2.7489,.6628;.4258,1.284,-1.9046;2.8503,-1.7492,1.1499;2.3096,-.046,-2.7548;-1.53,3.1527,1.0443;-2.2752,-.9864,-2.9365;-3.0542,.5633,-3.312;-3.9548,-.6788,-2.4263;-1.269,-2.4159,1.6588;-.8134,-3.4424,.2888;-2.5258,-3.256,.7203; 0.000000 5.359009 0.000000 4.632951 6.719641 0.000000 4.247768 6.868982 5.195996 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; 0.000000 5.410109 0.000000 4.745750 6.891193 0.000000 4.314708 6.865374 5.235602 0.000000 3.252365 6.728945 3.970445 1.621337 0.000000 5.378114 7.061192 4.941954 1.588268 2.480539 0.000000 4.081832 5.629541 5.798204 1.594813 2.599525 2.478302 0.000000 5.070054 8.130430 6.378760 1.481558 2.537627 2.646530 2.601218 0.000000 2.743387 4.543496 3.190811 3.258228 2.454981 3.522585 3.050835 4.611179 0.000000 3.085811 6.019657 2.707287 2.673618 1.403686 2.931552 3.222954 3.866869 1.478423 0.000000 1.758435 4.003944 4.140174 3.928816 3.136245 4.595236 3.380003 5.091936 1.399436 2.519736 0.000000 4.029943 4.012757 3.507124 3.853601 3.475424 3.609412 3.432990 5.322826 1.398432 2.486624 2.399959 0.000000 2.706083 2.716733 5.121400 4.928529 4.415802 5.504730 3.994077 6.108716 2.436314 3.798491 1.389779 2.790336 0.000000 4.541213 2.726700 4.613429 4.867843 4.664597 4.701486 4.039843 6.305384 2.431456 3.773504 2.783269 1.389321 2.431474 0.000000 3.996898 1.759944 5.299027 5.305151 5.020617 5.521641 4.264435 6.627019 2.783612 4.260249 2.386120 2.389868 1.390750 1.390530 0.000000 3.969214 6.940996 1.743790 3.641949 2.315148 3.562989 4.458531 4.674002 2.518204 1.329262 3.572331 3.240978 4.819653 4.573071 5.201159 0.000000 6.607422 7.477661 6.155253 2.661098 3.886513 1.456696 3.064376 3.377422 4.649053 4.310681 5.672678 4.406160 6.359089 5.244981 6.146112 4.931207 0.000000 3.913912 5.678248 6.777451 2.662923 3.422337 3.870918 1.455646 3.110220 3.825860 4.152901 3.606875 4.402121 4.005262 4.743542 4.539899 5.449230 4.384290 0.000000 4.885334 4.869606 3.337071 3.907155 3.649243 3.227859 3.775295 5.374223 2.142776 2.673292 3.380357 1.083109 3.873355 2.143347 3.374338 3.122597 3.915079 4.973953 0.000000 2.839031 2.860286 5.981256 5.674070 5.157026 6.421554 4.670769 6.713080 3.415975 4.671160 2.153634 3.871836 1.081530 3.411694 2.157472 5.686882 7.269308 4.359770 4.954876 0.000000 5.623315 2.872964 5.207132 5.576786 5.531118 5.166135 4.733302 7.023360 3.412011 4.637849 3.865439 2.152607 3.410757 1.082176 2.155293 5.319441 5.467368 5.510087 2.477307 4.304428 0.000000 4.638800 7.986165 2.404748 3.807905 2.544233 3.706172 4.934240 4.563159 3.497871 2.115920 4.500321 4.228410 5.804428 5.590922 6.236700 1.081539 5.071001 5.929595 3.989037 6.633608 6.305414 0.000000 6.543803 6.739093 6.493625 2.971525 4.251039 2.094104 2.769010 3.822551 4.562254 4.571316 5.449981 4.151105 5.915552 4.729300 5.571098 5.376881 1.090962 4.000222 3.796684 6.792368 4.868601 5.702588 0.000000 7.278729 7.890587 6.090316 3.525265 4.493639 2.039326 4.016020 4.283592 5.071036 4.687707 6.241436 4.639676 6.922933 5.501844 6.575171 5.066115 1.087878 5.394042 3.920409 7.899814 5.576606 5.161229 1.788170 0.000000 7.142013 8.344245 6.985487 2.910508 4.313359 2.100880 3.465379 3.118886 5.475254 5.005907 6.402710 5.390722 7.133695 6.229676 7.031003 5.621111 1.091443 4.589866 4.962470 7.976541 6.492779 5.607408 1.795808 1.785920 0.000000 3.069095 5.838864 6.508123 2.889058 3.158205 4.300035 2.105101 3.234838 3.674709 3.911754 3.211599 4.553141 3.772257 4.978445 4.615300 5.176851 5.084230 1.091054 5.227942 3.994898 5.880670 5.639374 4.847374 6.056780 5.301872 0.000000 4.172149 4.870051 7.127474 3.525931 4.204045 4.497615 2.038600 4.148543 3.994062 4.664824 3.603219 4.349543 3.606719 4.362164 3.986891 5.991161 4.861145 1.088049 5.029086 3.869507 5.053862 6.609537 4.257956 5.815154 5.183575 1.784864 0.000000 4.830168 6.625127 7.660383 3.000901 4.041886 4.216612 2.093481 2.966843 4.830632 4.980788 4.678676 5.373348 5.082195 5.737342 5.580269 6.221799 4.514090 1.090726 5.838256 5.378451 6.432039 6.568254 4.169674 5.587239 4.464255 1.790334 1.789028 0.000000 C10H10Cl3O4P 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8007,.5342,2.6861;4.4424,-1.342,-.8477;-.1623,3.7807,-.6388;-2.3424,-.9198,.1124;-1.8316,.4681,.777;-2.5443,-.4817,-1.4008;-1.092,-1.9049,.0159;-3.5034,-1.4386,.8726;.4733,.7133,-.0318;-.8613,1.3043,.2028;1.2895,.2747,1.017;.9226,.5206,-1.342;2.5073,-.3524,.7823;2.1371,-.0998,-1.6075;2.909,-.5363,-.5364;-1.249,2.5504,-.0505;-2.8623,-1.4482,-2.4434;-.6902,-2.7378,1.14;.2966,.8477,-2.1631;3.1267,-.6828,1.605;2.4689,-.2492,-2.6267;-2.2628,2.8873,.1178;-2.0217,-2.1295,-2.5827;-3.0271,-.8626,-3.3452;-3.7679,-1.9994,-2.184;-.5689,-2.1357,2.0418;.264,-3.1756,.8541;-1.433,-3.5194,1.3042; 0.3316594 0.2240023 0.1888754 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= 502 502 502 502 502 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= 488 RedAO= T EigKep= 1.71D-06 NBF= 488 NBsUse= 486 1.00D-06 EigRej= 9.41D-07 NBFU= 486 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= 502 502 502 502 502 MxSgAt= 28 MxSgA2= 28. 1 9.74567741e-01 -9.47683619e-01 -1.42395307e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 -0.002123929 -0.001919586 0.014869715 0.011416158 -0.008315035 -0.004990032 0.009428890 0.009267845 -0.001931197 0.004125202 0.003654488 -0.001239154 -0.010831384 -0.003357575 0.005795666 0.001690411 0.004090319 0.003761461 0.001142212 0.002925758 -0.005432653 -0.008954871 -0.002999289 0.003673131 -0.001494978 0.000769742 -0.000777264 0.009778105 0.005015029 -0.003340727 0.001632971 -0.000465435 -0.005442243 -0.001352084 0.002528558 -0.004304091 0.002468596 -0.003137126 0.002894423 -0.000030958 0.001559097 -0.004948419 -0.005740292 0.003864110 0.002807367 -0.009504369 -0.001446180 0.002954010 -0.004381871 -0.003576796 -0.011809998 0.002180144 -0.011552729 0.007443532 -0.000960454 0.000498662 0.000085500 0.000204108 -0.000229575 0.000271991 0.000612103 -0.000368629 -0.000787743 -0.000186004 -0.000547212 -0.000199703 0.002196876 -0.001006810 0.001110464 0.000408849 0.001968565 -0.000035246 -0.001286806 -0.000041773 0.001641134 0.000255637 0.002107808 0.000442202 0.001051235 0.000149205 -0.001493783 -0.001743497 0.000564562 -0.001018342 0.014869715 0.004630004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2410.32428565893 -2410.32429032005 -0.000004661123 -2410.32429033611 -0.000000016066 -2410.32429035987 -0.000000023755 -2410.32429036149 -0.000000001624 -2410.32429036190 -0.000000000402 -2410.32429036192 -0.000000000028 -2410.32429036193 -0.000000000010 -2410.32429036165 0.000000000286 -2410.32429036 9 2.403823717106e+03 -9.662809892399e+03 2.868254288874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549225702 LenY= 7548969160 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) PT32016.400S 2024-09-19T10:36:32.000 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 P O O O O C C C C C C C C C C H H H H H H H H H H 0.236701 0.380592 0.137877 0.538356 -0.129200 -0.305909 -0.218589 -0.233720 1.353834 -0.973971 -0.071209 -1.128353 -0.182952 -0.692729 0.520283 -0.552063 -0.291207 -0.332563 0.184794 0.195492 0.186125 0.239185 0.184855 0.189395 0.198580 0.186706 0.184616 0.195075 -0.00000 -101.56875 -101.56837 -101.56751 -77.21518 -19.18495 -19.17153 -19.16843 -19.10721 -10.26943 -10.26131 -10.25826 -10.24008 -10.23082 -10.22862 -10.21772 -10.20666 -10.20350 -10.19961 -9.48314 -9.48302 -9.48207 -7.24775 -7.24768 -7.24664 -7.23802 -7.23796 -7.23750 -7.23740 -7.23698 -7.23653 -6.69510 -4.85789 -4.85714 -4.85552 -1.12586 -1.06949 -1.05278 -0.99262 -0.92457 -0.89162 -0.88535 -0.84454 -0.79544 -0.76576 -0.74803 -0.73161 -0.71089 -0.64768 -0.63147 -0.62334 -0.57806 -0.55865 -0.53634 -0.52043 -0.50936 -0.49822 -0.48835 -0.48339 -0.46987 -0.46651 -0.45383 -0.45246 -0.44706 -0.43608 -0.42969 -0.42278 -0.40972 -0.38980 -0.38633 -0.37837 -0.37284 -0.37040 -0.36172 -0.34632 -0.34350 -0.33627 -0.33399 -0.32790 -0.32620 -0.32127 -0.31244 -0.27950 -0.27055 -0.25578 -0.05479 -0.04134 -0.01650 -0.01116 -0.00353 0.00140 0.01172 0.01365 0.01902 0.02295 0.03136 0.03520 0.04026 0.04433 0.04620 0.05303 0.05908 0.06345 0.06626 0.07005 0.07434 0.08050 0.08312 0.08777 0.09082 0.09341 0.09927 0.10301 0.10529 0.10784 0.11176 0.11363 0.11507 0.11898 0.12279 0.12353 0.12595 0.13039 0.13425 0.13709 0.13864 0.14041 0.14650 0.15721 0.16282 0.16393 0.16798 0.17102 0.17518 0.17875 0.18052 0.18243 0.18782 0.19183 0.19291 0.19804 0.20237 0.20525 0.21094 0.21528 0.21990 0.22279 0.22730 0.23214 0.23733 0.23909 0.24174 0.24533 0.25304 0.25742 0.26070 0.26295 0.26589 0.27230 0.27316 0.27595 0.27949 0.28855 0.29257 0.29548 0.29760 0.30394 0.31148 0.31578 0.31784 0.32078 0.32730 0.33259 0.34308 0.34969 0.35732 0.36127 0.36967 0.37346 0.38455 0.39301 0.40862 0.41004 0.41638 0.42768 0.43784 0.44329 0.44713 0.45372 0.46330 0.46801 0.47363 0.47777 0.48290 0.48971 0.49789 0.50382 0.51027 0.51125 0.51406 0.52081 0.52646 0.54405 0.54501 0.55586 0.56674 0.57396 0.57890 0.59238 0.59580 0.60611 0.61207 0.62019 0.62878 0.63607 0.64164 0.65045 0.65705 0.66429 0.66985 0.67505 0.68582 0.69438 0.69998 0.70769 0.71542 0.72195 0.72804 0.73808 0.74046 0.75124 0.75915 0.76416 0.78671 0.80260 0.80988 0.82229 0.83734 0.84547 0.85636 0.85833 0.86014 0.86611 0.87063 0.87982 0.88534 0.89156 0.89875 0.91392 0.91941 0.92144 0.92734 0.93603 0.94489 0.94873 0.95749 0.96253 0.96630 0.98903 0.99415 1.00144 1.00615 1.01911 1.03568 1.03705 1.04571 1.05351 1.07866 1.08553 1.09269 1.10275 1.12592 1.13865 1.14214 1.14771 1.16174 1.16687 1.18256 1.19558 1.20575 1.22594 1.23821 1.25092 1.25295 1.25826 1.27329 1.28359 1.30439 1.31308 1.32748 1.33989 1.34342 1.35913 1.38258 1.41328 1.41909 1.43943 1.46166 1.46501 1.49084 1.50877 1.52556 1.54120 1.55560 1.55870 1.56360 1.56538 1.57205 1.58311 1.59571 1.60812 1.61943 1.63056 1.64170 1.65581 1.66707 1.67507 1.69331 1.70059 1.70411 1.71561 1.72450 1.74136 1.75442 1.77748 1.78945 1.80875 1.83183 1.83686 1.84488 1.86413 1.87368 1.89590 1.90478 1.92588 1.93061 1.94488 1.96181 1.96633 1.98904 2.00465 2.00607 2.01202 2.04567 2.05717 2.07253 2.07825 2.13828 2.14412 2.15824 2.18177 2.19709 2.20169 2.23516 2.26126 2.28144 2.28526 2.30938 2.32931 2.34441 2.37774 2.38708 2.41573 2.43775 2.44104 2.45250 2.46903 2.48798 2.49151 2.51686 2.52180 2.52682 2.54188 2.56212 2.56914 2.57680 2.60611 2.61429 2.62241 2.65506 2.66653 2.68714 2.69174 2.71171 2.74202 2.74944 2.76086 2.76724 2.79401 2.80482 2.81137 2.81814 2.83487 2.84242 2.84710 2.86046 2.86311 2.87021 2.89347 2.92164 2.92862 2.95447 2.96994 2.97988 3.01648 3.02685 3.04090 3.07110 3.08227 3.09186 3.10752 3.12038 3.12993 3.15193 3.16198 3.17609 3.19807 3.22809 3.29719 3.34140 3.37659 3.45415 3.46496 3.48106 3.55943 3.58476 3.59574 3.68775 3.78416 3.79269 3.79670 3.80962 3.82570 3.85781 3.99127 4.02670 4.06820 4.11166 4.14393 4.27092 4.81965 5.01849 5.02662 5.05900 5.07250 5.10926 5.13756 5.15700 5.20742 5.26695 5.45912 5.49134 5.58309 7.32841 9.76601 9.78866 9.84397 13.96132 14.00078 14.13597 23.50818 23.64949 23.87838 23.90213 23.93449 23.94175 24.01055 24.06151 24.14140 24.21505 25.83428 25.87733 25.97384 26.01491 26.10996 26.26434 26.48626 26.60706 26.78730 49.89015 49.89829 49.92787 49.94931 163.42745 215.75701 215.78181 215.85023 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 P O O O O C C C C C C C C C C H H H H H H H H H H 0.248869 0.396930 0.142348 0.519148 -0.120807 -0.311794 -0.214779 -0.265090 1.356338 -0.896912 -0.113842 -1.053528 -0.308827 -0.684031 0.498078 -0.572403 -0.268743 -0.317257 0.188042 0.199352 0.188697 0.243565 0.187306 0.190526 0.196990 0.187338 0.186501 0.197986 -0.00000 9.94618750e-01 -8.63227603e-01 -1.67654426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5281 -2.1941 -4.2614 5.4189 -150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152 -16.0615 4.6241 11.4374 -4.7074 14.7523 1.6152 23.9837 -45.0846 -35.4771 -19.3019 27.4488 -44.2659 -11.6635 -20.2706 4.9725 -27.9334 -4536.0290 -2429.5885 -1370.4491 -100.7833 230.0263 10.5739 -11.6809 56.6238 24.9550 -1100.2954 -891.0309 -638.6178 77.1903 27.4512 27.1780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2410.3242904 5.138E-9 2.625E-5 -12.9335265,5.0903928,7.8431336,-2.2045673,10.485724,-2.2775656 C01 [X(C10H10Cl3O4P1)] 0.7853695 -0.6403455 -1.8757349 -0.000008437 0.000013128 0.000013896 0.000006091 -0.000001336 0.000012987 0.000015385 0.000003781 0.000000792 -0.000057534 0.000009703 0.000111590 0.000015572 0.000009797 -0.000012010 0.000019078 0.000021330 -0.000051442 0.000043563 -0.000055181 -0.000100362 -0.000029550 -0.000008796 -0.000025598 0.000038015 -0.000014024 -0.000029686 -0.000047203 0.000055492 0.000009778 -0.000002790 -0.000015718 0.000026073 -0.000013583 -0.000004359 0.000006900 -0.000022007 0.000027432 -0.000016826 -0.000014738 0.000024447 0.000010492 0.000027502 -0.000020449 0.000008448 0.000006756 -0.000035473 0.000024996 0.000012724 0.000008663 -0.000018336 0.000009755 -0.000016460 0.000048367 0.000004384 0.000007644 0.000007418 -0.000000890 -0.000007659 0.000014178 0.000012045 0.000003544 0.000003430 -0.000016064 -0.000010921 0.000010097 0.000006515 -0.000004680 -0.000008414 0.000012022 0.000010166 -0.000009640 0.000000798 0.000014906 -0.000004381 -0.000014592 -0.000009960 -0.000004772 0.000001205 -0.000001699 -0.000009951 -0.000004023 -0.000003317 -0.000018023 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; Gaussian 16 GINC-CABRERA ALCAMI Optimization Dimethylvinphos_E CONF22 octanol EM64L-G16RevC.01 78 C1[X(C10H10Cl3O4P)] 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; Optimization Dimethylvinphos_E CONF22 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 1 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 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 4 4 4 5 6 7 9 9 9 10 11 12 12 13 13 14 14 16 17 17 17 18 18 18 11 15 16 5 6 7 8 10 17 18 10 11 12 16 13 14 19 15 20 15 21 22 23 24 25 26 27 28 1.7584 1.7599 1.7438 1.6213 1.5883 1.5948 1.4816 1.4037 1.4567 1.4556 1.4784 1.3994 1.3984 1.3293 1.3898 1.3893 1.0831 1.3908 1.0815 1.3905 1.0822 1.0815 1.091 1.0879 1.0914 1.0911 1.088 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 7 4 4 4 10 10 11 5 5 9 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 3 10 6 6 6 23 23 24 7 7 7 26 26 27 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 8 7 8 8 10 17 18 11 12 12 9 16 16 9 13 13 14 19 19 15 20 20 15 21 21 13 14 14 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.2158 107.8521 109.6535 102.2624 119.068 115.4122 124.0591 121.7786 121.5417 122.1986 119.5925 118.1367 116.7923 115.7739 127.4263 120.1997 118.0622 121.73 121.4284 118.8728 119.6886 118.2197 120.748 121.0314 118.5683 120.6381 120.7904 118.6763 119.4159 121.9076 122.9523 114.6349 122.395 109.7323 105.6205 110.2482 110.3094 110.7438 110.0663 110.6879 105.6243 109.77 109.9859 110.2866 110.3934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 1 1 9 9 9 9 19 19 11 11 20 20 12 12 21 21 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 6 6 6 7 7 7 10 10 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 17 17 17 18 18 18 9 16 23 24 25 26 27 28 5 16 5 16 1 13 1 13 14 19 14 19 3 22 3 22 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 13 -44.9523 61.9859 -171.5908 172.9749 61.6949 -66.8587 84.7581 -169.0345 -38.2125 -59.5068 121.4189 -65.9297 175.1776 56.3047 -52.2112 -171.222 69.7645 -64.0655 114.8848 112.7856 -68.2641 -4.9915 176.0679 178.1136 -0.8271 -176.3357 2.4991 0.6427 179.4775 174.8318 -3.5479 -4.1277 177.4926 -178.7951 0.8846 0.1674 179.847 0.1902 179.5326 -178.6352 0.7072 -179.4629 0.7131 0.8584 -178.9656 179.2875 -0.8898 -0.0539 179.7689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00171 0.00193 0.00346 0.00555 0.00841 0.01386 0.01644 0.01697 0.01924 0.02091 0.02181 0.02434 0.02689 0.02829 0.02955 0.03064 0.04517 0.06317 0.08357 0.08390 0.08416 0.08438 0.10525 0.10684 0.11234 0.11334 0.11713 0.11797 0.12077 0.12275 0.13437 0.14151 0.14557 0.15352 0.15493 0.15617 0.15866 0.17636 0.18350 0.18685 0.18796 0.18890 0.19042 0.19211 0.19436 0.20552 0.21293 0.22141 0.24863 0.25324 0.25773 0.28933 0.30997 0.31623 0.32648 0.33053 0.33486 0.33863 0.33964 0.34391 0.34395 0.35446 0.35513 0.36043 0.36255 0.36352 0.36512 0.37934 0.40445 0.41836 0.42892 0.46300 0.46649 0.50334 0.51025 0.61192 0.63071 Angle between quadratic step and forces= 67.85 degrees. 1 2 3 0.02778988 0.00024192 0.00000002 0.00012940 0.00000004 0.00000004 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 3.32296 3.32581 3.29529 3.06388 3.00139 3.01376 2.79974 2.65258 2.75276 2.75077 2.79382 2.64455 2.64265 2.51194 2.62630 2.62544 2.04678 2.62814 2.04379 2.62772 2.04502 2.04381 2.06162 2.05579 2.06253 2.06179 2.05611 2.06117 1.76655 1.88237 1.91381 1.78482 2.07813 2.01432 2.16524 2.12544 2.12130 2.13277 2.08728 2.06188 2.03841 2.02064 2.22401 2.09788 2.06057 2.12459 2.11933 2.07472 2.08896 2.06332 2.10745 2.11240 2.06941 2.10553 2.10819 2.07129 2.08420 2.12769 2.14592 2.00076 2.13620 1.91519 1.84343 1.92419 1.92526 1.93284 1.92102 1.93187 1.84349 1.91585 1.91962 1.92487 1.92673 -0.78457 1.08186 -2.99482 3.01898 1.07678 -1.16690 1.47931 -2.95021 -0.66693 -1.03859 2.11916 -1.15069 3.05743 0.98270 -0.91126 -2.98839 1.21762 -1.11815 2.00512 1.96848 -1.19143 -0.08712 3.07296 3.10867 -0.01443 -3.07764 0.04362 0.01122 3.13247 3.05139 -0.06192 -0.07204 3.09783 -3.12056 0.01544 0.00292 3.13892 0.00332 3.13344 -3.11777 0.01234 -3.13222 0.01245 0.01498 -3.12354 3.12916 -0.01553 -0.00094 3.13756 0.00001 0.00000 0.00002 0.00003 0.00006 0.00010 0.00002 0.00001 -0.00000 0.00005 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00005 -0.00002 -0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00005 0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00005 0.00018 0.00026 -0.00001 0.00036 0.00004 -0.00016 -0.00005 0.00023 0.00030 -0.00005 -0.00011 -0.00020 -0.00006 0.00006 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00003 0.00005 0.00000 -0.00003 -0.00002 0.00004 0.00002 0.00009 -0.00016 0.00023 -0.00007 0.00023 -0.00031 0.00063 0.00020 -0.00114 -0.00000 -0.00019 0.00023 0.00079 0.00008 -0.00087 -0.00009 0.00018 -0.00009 -0.00018 -0.00007 0.00027 -0.00003 0.00014 -0.00011 0.00003 0.00009 -0.00011 -0.00002 -0.00001 0.00003 -0.00077 0.00035 0.00042 0.00037 -0.00006 -0.00040 -0.00024 0.00008 0.00024 -0.00042 0.00005 0.00004 -0.00002 0.00033 -0.00001 0.01342 0.01332 0.01297 0.00278 0.00295 0.00327 -0.00682 -0.00681 -0.00678 0.01327 0.01331 0.00983 0.00996 0.00991 0.00158 0.00178 0.00175 -0.01014 -0.01018 -0.00932 -0.00935 0.00040 0.00080 -0.00040 -0.00000 -0.00060 0.00037 0.00019 0.00116 0.00064 0.00033 0.00067 0.00036 0.00011 0.00012 -0.00028 -0.00027 -0.00008 0.00023 -0.00105 -0.00074 0.00022 0.00039 0.00021 0.00038 -0.00004 -0.00022 -0.00035 -0.00053 0.00012 -0.00005 0.00018 0.00026 -0.00001 0.00036 0.00004 -0.00016 -0.00005 0.00023 0.00030 -0.00005 -0.00011 -0.00020 -0.00006 0.00006 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00003 0.00005 0.00000 -0.00003 -0.00002 0.00004 0.00002 0.00009 -0.00016 0.00023 -0.00007 0.00023 -0.00031 0.00063 0.00020 -0.00114 -0.00000 -0.00019 0.00023 0.00079 0.00008 -0.00087 -0.00009 0.00018 -0.00009 -0.00018 -0.00007 0.00027 -0.00003 0.00014 -0.00011 0.00003 0.00009 -0.00011 -0.00002 -0.00001 0.00003 -0.00077 0.00035 0.00042 0.00037 -0.00006 -0.00040 -0.00024 0.00008 0.00024 -0.00042 0.00005 0.00004 -0.00002 0.00033 -0.00001 0.01342 0.01332 0.01297 0.00278 0.00295 0.00327 -0.00682 -0.00681 -0.00678 0.01327 0.01331 0.00983 0.00996 0.00991 0.00158 0.00178 0.00175 -0.01014 -0.01018 -0.00932 -0.00935 0.00040 0.00080 -0.00040 -0.00000 -0.00060 0.00037 0.00019 0.00116 0.00064 0.00033 0.00067 0.00036 0.00011 0.00012 -0.00028 -0.00027 -0.00008 0.00023 -0.00105 -0.00074 0.00022 0.00039 0.00021 0.00038 -0.00004 -0.00022 -0.00035 -0.00053 3.32308 3.32577 3.29546 3.06414 3.00139 3.01411 2.79978 2.65243 2.75270 2.75101 2.79411 2.64450 2.64254 2.51174 2.62624 2.62549 2.04674 2.62817 2.04381 2.62772 2.04502 2.04384 2.06167 2.05579 2.06249 2.06177 2.05615 2.06119 1.76663 1.88221 1.91405 1.78474 2.07836 2.01401 2.16587 2.12564 2.12016 2.13277 2.08709 2.06210 2.03920 2.02071 2.22314 2.09779 2.06075 2.12450 2.11915 2.07465 2.08923 2.06329 2.10759 2.11229 2.06943 2.10562 2.10808 2.07127 2.08419 2.12772 2.14516 2.00111 2.13662 1.91556 1.84337 1.92379 1.92502 1.93292 1.92126 1.93145 1.84355 1.91588 1.91960 1.92520 1.92672 -0.77115 1.09518 -2.98185 3.02176 1.07973 -1.16364 1.47249 -2.95702 -0.67371 -1.02532 2.13247 -1.14086 3.06739 0.99262 -0.90968 -2.98660 1.21937 -1.12830 1.99494 1.95916 -1.20078 -0.08672 3.07377 3.10827 -0.01444 -3.07824 0.04399 0.01140 3.13363 3.05203 -0.06159 -0.07138 3.09819 -3.12045 0.01556 0.00264 3.13865 0.00324 3.13367 -3.11883 0.01160 -3.13200 0.01284 0.01519 -3.12316 3.12912 -0.01575 -0.00129 3.13703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.116430 0.027830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715891e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 506 A 488 A 488 793 506 84 84 1980.4427234945 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 -0.0368017394 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.410109 0.000000 4.745750 6.891193 0.000000 4.314708 6.865374 5.235602 0.000000 3.252365 6.728945 3.970445 1.621337 0.000000 5.378114 7.061192 4.941954 1.588268 2.480539 0.000000 4.081832 5.629541 5.798204 1.594813 2.599525 2.478302 0.000000 5.070054 8.130430 6.378760 1.481558 2.537627 2.646530 2.601218 0.000000 2.743387 4.543496 3.190811 3.258228 2.454981 3.522585 3.050835 4.611179 0.000000 3.085811 6.019657 2.707287 2.673618 1.403686 2.931552 3.222954 3.866869 1.478423 0.000000 1.758435 4.003944 4.140174 3.928816 3.136245 4.595236 3.380003 5.091936 1.399436 2.519736 0.000000 4.029943 4.012757 3.507124 3.853601 3.475424 3.609412 3.432990 5.322826 1.398432 2.486624 2.399959 0.000000 2.706083 2.716733 5.121400 4.928529 4.415802 5.504730 3.994077 6.108716 2.436314 3.798491 1.389779 2.790336 0.000000 4.541213 2.726700 4.613429 4.867843 4.664597 4.701486 4.039843 6.305384 2.431456 3.773504 2.783269 1.389321 2.431474 0.000000 3.996898 1.759944 5.299027 5.305151 5.020617 5.521641 4.264435 6.627019 2.783612 4.260249 2.386120 2.389868 1.390750 1.390530 0.000000 3.969214 6.940996 1.743790 3.641949 2.315148 3.562989 4.458531 4.674002 2.518204 1.329262 3.572331 3.240978 4.819653 4.573071 5.201159 0.000000 6.607422 7.477661 6.155253 2.661098 3.886513 1.456696 3.064376 3.377422 4.649053 4.310681 5.672678 4.406160 6.359089 5.244981 6.146112 4.931207 0.000000 3.913912 5.678248 6.777451 2.662923 3.422337 3.870918 1.455646 3.110220 3.825860 4.152901 3.606875 4.402121 4.005262 4.743542 4.539899 5.449230 4.384290 0.000000 4.885334 4.869606 3.337071 3.907155 3.649243 3.227859 3.775295 5.374223 2.142776 2.673292 3.380357 1.083109 3.873355 2.143347 3.374338 3.122597 3.915079 4.973953 0.000000 2.839031 2.860286 5.981256 5.674070 5.157026 6.421554 4.670769 6.713080 3.415975 4.671160 2.153634 3.871836 1.081530 3.411694 2.157472 5.686882 7.269308 4.359770 4.954876 0.000000 5.623315 2.872964 5.207132 5.576786 5.531118 5.166135 4.733302 7.023360 3.412011 4.637849 3.865439 2.152607 3.410757 1.082176 2.155293 5.319441 5.467368 5.510087 2.477307 4.304428 0.000000 4.638800 7.986165 2.404748 3.807905 2.544233 3.706172 4.934240 4.563159 3.497871 2.115920 4.500321 4.228410 5.804428 5.590922 6.236700 1.081539 5.071001 5.929595 3.989037 6.633608 6.305414 0.000000 6.543803 6.739093 6.493625 2.971525 4.251039 2.094104 2.769010 3.822551 4.562254 4.571316 5.449981 4.151105 5.915552 4.729300 5.571098 5.376881 1.090962 4.000222 3.796684 6.792368 4.868601 5.702588 0.000000 7.278729 7.890587 6.090316 3.525265 4.493639 2.039326 4.016020 4.283592 5.071036 4.687707 6.241436 4.639676 6.922933 5.501844 6.575171 5.066115 1.087878 5.394042 3.920409 7.899814 5.576606 5.161229 1.788170 0.000000 7.142013 8.344245 6.985487 2.910508 4.313359 2.100880 3.465379 3.118886 5.475254 5.005907 6.402710 5.390722 7.133695 6.229676 7.031003 5.621111 1.091443 4.589866 4.962470 7.976541 6.492779 5.607408 1.795808 1.785920 0.000000 3.069095 5.838864 6.508123 2.889058 3.158205 4.300035 2.105101 3.234838 3.674709 3.911754 3.211599 4.553141 3.772257 4.978445 4.615300 5.176851 5.084230 1.091054 5.227942 3.994898 5.880670 5.639374 4.847374 6.056780 5.301872 0.000000 4.172149 4.870051 7.127474 3.525931 4.204045 4.497615 2.038600 4.148543 3.994062 4.664824 3.603219 4.349543 3.606719 4.362164 3.986891 5.991161 4.861145 1.088049 5.029086 3.869507 5.053862 6.609537 4.257956 5.815154 5.183575 1.784864 0.000000 4.830168 6.625127 7.660383 3.000901 4.041886 4.216612 2.093481 2.966843 4.830632 4.980788 4.678676 5.373348 5.082195 5.737342 5.580269 6.221799 4.514090 1.090726 5.838256 5.378451 6.432039 6.568254 4.169674 5.587239 4.464255 1.790334 1.789028 0.000000 C10H10Cl3O4P 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8007,.5342,2.6861;4.4424,-1.342,-.8477;-.1623,3.7807,-.6388;-2.3424,-.9198,.1124;-1.8316,.4681,.777;-2.5443,-.4817,-1.4008;-1.092,-1.9049,.0159;-3.5034,-1.4386,.8726;.4733,.7133,-.0318;-.8613,1.3043,.2028;1.2895,.2747,1.017;.9226,.5206,-1.342;2.5073,-.3524,.7823;2.1371,-.0998,-1.6075;2.909,-.5363,-.5364;-1.249,2.5504,-.0505;-2.8623,-1.4482,-2.4434;-.6902,-2.7378,1.14;.2966,.8477,-2.1631;3.1267,-.6828,1.605;2.4689,-.2492,-2.6267;-2.2628,2.8873,.1178;-2.0217,-2.1295,-2.5827;-3.0271,-.8626,-3.3452;-3.7679,-1.9994,-2.184;-.5689,-2.1357,2.0418;.264,-3.1756,.8541;-1.433,-3.5194,1.3042; 0.3316594 0.2240023 0.1888754 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= 488 RedAO= T EigKep= 1.71D-06 NBF= 488 NBsUse= 486 1.00D-06 EigRej= 9.41D-07 NBFU= 486 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= 502 502 502 502 502 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2410.32429036184 -2410.32429036185 -0.000000000004 -2410.32429036 2 2.403823717303e+03 -9.662809892794e+03 2.868254289072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549225702 LenY= 7548969160 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. 8632 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7183391144. 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= 119316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 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= 3.88D-14 1.15D-09 XBig12= 1.86D+02 5.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.88D-14 1.15D-09 XBig12= 3.10D+01 9.36D-01. 84 vectors produced by pass 2 Test12= 3.88D-14 1.15D-09 XBig12= 4.18D-01 5.38D-02. 84 vectors produced by pass 3 Test12= 3.88D-14 1.15D-09 XBig12= 2.77D-03 3.92D-03. 84 vectors produced by pass 4 Test12= 3.88D-14 1.15D-09 XBig12= 8.46D-06 2.40D-04. 78 vectors produced by pass 5 Test12= 3.88D-14 1.15D-09 XBig12= 1.90D-08 9.92D-06. 42 vectors produced by pass 6 Test12= 3.88D-14 1.15D-09 XBig12= 3.26D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.15D-09 XBig12= 4.55D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 543 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.333 -36.130 235.282 -13.981 -7.382 244.807 288.967 -40.617 256.561 -19.588 -9.826 287.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12156.700S 2024-09-19T11:02:02.000 -101.56875 -101.56837 -101.56751 -77.21518 -19.18495 -19.17153 -19.16843 -19.10721 -10.26943 -10.26131 -10.25826 -10.24008 -10.23082 -10.22862 -10.21772 -10.20666 -10.20350 -10.19961 -9.48314 -9.48302 -9.48207 -7.24775 -7.24768 -7.24664 -7.23802 -7.23796 -7.23750 -7.23740 -7.23698 -7.23653 -6.69510 -4.85789 -4.85714 -4.85552 -1.12586 -1.06949 -1.05278 -0.99262 -0.92457 -0.89162 -0.88535 -0.84454 -0.79544 -0.76576 -0.74803 -0.73161 -0.71089 -0.64768 -0.63147 -0.62334 -0.57806 -0.55865 -0.53634 -0.52043 -0.50936 -0.49822 -0.48835 -0.48339 -0.46987 -0.46651 -0.45383 -0.45246 -0.44706 -0.43608 -0.42969 -0.42278 -0.40972 -0.38980 -0.38633 -0.37837 -0.37284 -0.37040 -0.36172 -0.34632 -0.34350 -0.33627 -0.33399 -0.32790 -0.32620 -0.32127 -0.31244 -0.27950 -0.27055 -0.25578 -0.05479 -0.04134 -0.01650 -0.01116 -0.00353 0.00140 0.01172 0.01365 0.01902 0.02295 0.03136 0.03520 0.04026 0.04433 0.04620 0.05303 0.05908 0.06345 0.06626 0.07005 0.07434 0.08050 0.08312 0.08777 0.09082 0.09341 0.09927 0.10301 0.10529 0.10784 0.11176 0.11363 0.11507 0.11898 0.12279 0.12353 0.12595 0.13039 0.13425 0.13709 0.13864 0.14041 0.14650 0.15721 0.16282 0.16393 0.16798 0.17102 0.17518 0.17875 0.18052 0.18243 0.18782 0.19183 0.19291 0.19804 0.20237 0.20525 0.21094 0.21528 0.21990 0.22279 0.22730 0.23214 0.23733 0.23909 0.24174 0.24533 0.25304 0.25742 0.26070 0.26295 0.26589 0.27230 0.27316 0.27595 0.27949 0.28855 0.29257 0.29548 0.29760 0.30394 0.31148 0.31578 0.31784 0.32078 0.32730 0.33259 0.34308 0.34969 0.35732 0.36127 0.36967 0.37346 0.38455 0.39301 0.40862 0.41003 0.41638 0.42768 0.43784 0.44329 0.44713 0.45372 0.46330 0.46801 0.47363 0.47777 0.48290 0.48971 0.49789 0.50382 0.51027 0.51125 0.51406 0.52081 0.52646 0.54405 0.54501 0.55586 0.56674 0.57396 0.57890 0.59238 0.59580 0.60611 0.61207 0.62019 0.62878 0.63607 0.64164 0.65045 0.65705 0.66429 0.66985 0.67505 0.68582 0.69438 0.69998 0.70769 0.71542 0.72195 0.72804 0.73808 0.74046 0.75124 0.75915 0.76416 0.78671 0.80260 0.80988 0.82229 0.83734 0.84547 0.85636 0.85833 0.86014 0.86611 0.87063 0.87982 0.88534 0.89156 0.89875 0.91392 0.91941 0.92144 0.92734 0.93603 0.94489 0.94873 0.95749 0.96253 0.96630 0.98903 0.99415 1.00144 1.00615 1.01911 1.03568 1.03705 1.04571 1.05351 1.07866 1.08553 1.09269 1.10275 1.12592 1.13865 1.14214 1.14771 1.16174 1.16687 1.18256 1.19558 1.20575 1.22594 1.23821 1.25092 1.25295 1.25826 1.27329 1.28359 1.30439 1.31308 1.32748 1.33989 1.34342 1.35913 1.38258 1.41328 1.41909 1.43943 1.46166 1.46501 1.49084 1.50877 1.52556 1.54120 1.55560 1.55870 1.56360 1.56538 1.57205 1.58311 1.59571 1.60812 1.61943 1.63056 1.64170 1.65581 1.66707 1.67507 1.69331 1.70059 1.70411 1.71561 1.72450 1.74136 1.75442 1.77748 1.78945 1.80875 1.83183 1.83686 1.84488 1.86413 1.87368 1.89590 1.90478 1.92588 1.93061 1.94488 1.96181 1.96633 1.98904 2.00465 2.00607 2.01202 2.04567 2.05717 2.07253 2.07825 2.13828 2.14412 2.15824 2.18177 2.19709 2.20169 2.23516 2.26126 2.28144 2.28526 2.30938 2.32931 2.34441 2.37774 2.38708 2.41573 2.43775 2.44104 2.45250 2.46903 2.48798 2.49151 2.51686 2.52180 2.52682 2.54188 2.56212 2.56914 2.57680 2.60611 2.61429 2.62241 2.65506 2.66653 2.68714 2.69174 2.71171 2.74202 2.74944 2.76086 2.76724 2.79401 2.80482 2.81137 2.81814 2.83487 2.84242 2.84710 2.86046 2.86311 2.87021 2.89347 2.92164 2.92862 2.95447 2.96994 2.97988 3.01648 3.02685 3.04090 3.07110 3.08227 3.09186 3.10752 3.12038 3.12993 3.15193 3.16198 3.17609 3.19807 3.22809 3.29719 3.34140 3.37659 3.45415 3.46496 3.48106 3.55943 3.58476 3.59574 3.68775 3.78416 3.79269 3.79670 3.80962 3.82570 3.85781 3.99127 4.02670 4.06820 4.11166 4.14393 4.27092 4.81965 5.01849 5.02662 5.05900 5.07250 5.10926 5.13756 5.15700 5.20742 5.26695 5.45912 5.49134 5.58309 7.32841 9.76601 9.78866 9.84397 13.96132 14.00078 14.13597 23.50818 23.64949 23.87838 23.90213 23.93449 23.94175 24.01055 24.06151 24.14140 24.21505 25.83428 25.87733 25.97384 26.01491 26.10996 26.26434 26.48626 26.60706 26.78730 49.89015 49.89829 49.92787 49.94931 163.42745 215.75701 215.78181 215.85023 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 P O O O O C C C C C C C C C C H H H H H H H H H H 0.248869 0.396930 0.142348 0.519148 -0.120807 -0.311794 -0.214779 -0.265090 1.356338 -0.896912 -0.113842 -1.053528 -0.308827 -0.684031 0.498078 -0.572403 -0.268743 -0.317257 0.188042 0.199352 0.188697 0.243565 0.187306 0.190526 0.196990 0.187338 0.186501 0.197986 -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 Cl Cl Cl P O O O O C C C C C C C C C C 0.248869 0.396930 0.142348 0.519148 -0.120807 -0.311794 -0.214779 -0.265090 1.356338 -0.896912 -0.113842 -0.865486 -0.109476 -0.495334 0.498078 -0.328838 0.306079 0.254568 -0.00000 9.94618750e-01 -8.63227581e-01 -1.67654423e+00 2.63333263e+02 -3.61300680e+01 2.35281988e+02 -1.39814979e+01 -7.38162572e+00 2.44807414e+02 -15.8743 -9.9288 -5.5503 -0.0015 -0.0009 0.0008 19.4387 30.0333 40.5927 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 17.8182 29.9311 40.5018 53.8193 65.8162 90.5397 100.6147 115.6788 121.8905 133.1442 145.1489 173.9903 174.5555 195.0944 205.1106 219.9730 248.4025 285.5353 319.2016 345.9479 378.8487 395.8643 409.9835 424.4549 451.4365 476.8937 499.6076 538.2618 585.2980 617.3209 652.7055 690.3598 720.0027 752.5552 800.6339 809.0092 815.4779 841.0182 844.1874 880.1890 915.1154 981.5113 1021.0107 1033.3681 1057.8194 1104.2435 1110.5461 1167.6435 1170.7379 1172.8671 1194.4979 1196.4700 1209.2203 1240.7491 1283.0878 1300.9087 1331.6640 1408.0505 1475.7347 1476.7996 1481.9737 1483.9091 1484.3679 1492.3406 1495.3959 1588.0779 1619.5873 1705.1535 3049.5634 3052.0996 3133.6549 3134.9584 3160.1695 3161.3534 3194.1905 3210.3517 3211.0699 3221.2135 5.4452 10.2557 8.6249 6.9660 2.7460 4.0876 1.8651 1.6272 3.0775 6.5507 1.6296 5.6837 4.5211 9.1298 7.6953 5.8791 5.0496 10.8765 7.7750 11.0823 6.1377 10.6320 10.2063 7.3980 3.8683 8.2554 10.7684 8.7446 6.2142 5.0232 4.3528 6.9756 7.5026 4.1382 6.8203 6.1022 8.2359 1.6026 1.5939 1.4385 5.9224 1.3619 11.0623 9.4955 5.9016 7.1254 2.4459 1.3988 1.2536 1.2499 1.3794 1.3287 1.7590 11.2384 1.3353 11.0063 1.8121 3.0335 1.1245 1.1098 1.0510 1.0528 1.0490 1.0845 2.4041 7.5396 6.4774 9.6740 1.0292 1.0290 1.1097 1.1093 1.1077 1.1072 1.0902 1.0943 1.0958 1.0946 0.0010 0.0054 0.0083 0.0119 0.0070 0.0197 0.0111 0.0128 0.0269 0.0684 0.0202 0.1014 0.0812 0.2047 0.1907 0.1676 0.1836 0.5225 0.4667 0.7814 0.5190 0.9817 1.0108 0.7853 0.4645 1.1062 1.5836 1.4927 1.2543 1.1279 1.0926 1.9588 2.2916 1.3808 2.5758 2.3531 3.2269 0.6679 0.6693 0.6566 2.9221 0.7730 6.7945 5.9742 3.8909 5.1191 1.7773 1.1236 1.0124 1.0130 1.1596 1.1207 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0.111127e+01 0.045818 0.105499 27 0.109858e+01 0.040830 0.094014 28 0.108045e+01 0.033605 0.077379 29 0.106308e+01 0.026568 0.061174 30 0.105357e+01 0.022662 0.052182 0.100000e+01 0.000000 0.000000 0.235561e+09 8.372103 19.277479 0.732669e+07 6.864908 15.807035 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5281 -2.1941 -4.2614 5.4189 -150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152 -16.0615 4.6241 11.4374 -4.7074 14.7523 1.6152 23.9837 -45.0846 -35.4771 -19.3019 27.4488 -44.2659 -11.6635 -20.2706 4.9725 -27.9334 -4536.0289 -2429.5885 -1370.4491 -100.7833 230.0263 10.5739 -11.6809 56.6238 24.9550 -1100.2954 -891.0309 -638.6178 77.1903 27.4512 27.1780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2410.3242904 1.98E-9 2.625E-5 0.1899953 0.2096332 -2410.1146572 -2410.113713 -2410.1855244 -12.9335258,5.0903923,7.8431335,-2.204567,10.485724,-2.2775658 C01 [X(C10H10Cl3O4P1)] 0.7853695 -0.6403455 -1.8757349 -0.1457895 -0.0024233 0.2055085 0.0038617 -0.1059024 0.0542243 0.2286108 0.0213948 -0.9570678 -0.6862774 0.4773966 0.2708611 0.4815279 -0.4644588 -0.1941483 0.2560251 -0.1878332 -0.249223 -0.4311025 -0.5873977 0.0463824 -0.202819 -0.587883 0.0101683 0.1030052 0.1043701 -0.0682168 3.6073627 0.1015032 -0.0304044 0.4576283 3.4620604 -0.4831352 0.4457669 0.4873072 2.931577 -1.9687558 -0.9854035 -0.0603833 -0.8777682 -1.7902205 -0.1579784 -0.1213888 -0.2114087 -0.7242523 -0.9327238 -0.0836272 -0.2868052 -0.0507402 -0.9084991 0.2140473 -0.5578867 -0.0089598 -2.0038478 -1.1092684 0.5795488 -0.0724209 0.2914407 -1.8357934 0.3605373 -0.0590361 0.1304969 -0.8474571 -1.5415136 -0.1474251 0.2493046 -0.204125 -1.0385214 0.1488447 0.22931 0.0218253 -1.0489761 -0.1961885 -0.0794743 0.105981 0.0864604 -0.1141008 -0.0358787 0.1161304 0.0866923 -0.269396 1.3707181 0.3327016 -0.1485632 0.2169903 1.0662109 0.0474645 -0.3808353 -0.1486843 0.0885052 0.2248672 -0.0577731 -0.3735734 -0.1759551 0.1325671 0.0404094 -0.277371 -0.1445899 1.358644 0.0220343 -0.0683815 -0.0525724 -0.079227 -0.0671015 -0.0176067 -0.1208993 0.0726824 0.0870133 -0.3350392 0.1508507 0.2771146 0.1447458 -0.2142287 -0.1563296 0.2554708 -0.1173554 -0.4648756 -0.3323041 0.2132384 -0.0325303 0.1675273 -0.2638396 0.0210215 0.0099134 -0.0435717 -0.0645663 0.9246651 -0.7534194 -0.368646 -0.7416472 0.5984668 0.1999426 -0.416783 0.2447021 0.4688359 0.2829326 0.8722125 -0.1044582 0.3219798 0.4113678 -0.0564007 -0.1055887 -0.2170853 -0.1731429 0.4492221 0.035863 0.3098289 0.1352219 0.3451945 0.3348025 0.3117102 0.1575489 1.0251568 0.3176901 -0.0852024 0.050581 -0.1156439 0.9272514 -0.3176616 0.1259467 -0.4519053 0.4747283 0.0921279 0.0722599 -0.0258351 0.0724693 0.0935592 0.0453562 -0.0183146 0.0449078 0.0659525 0.1423593 0.0478045 -0.0116559 0.0532475 0.1252263 0.0282415 -0.0093655 0.031806 0.0958868 0.1324114 0.0368361 0.0543419 0.0419719 0.1462854 -0.0106475 0.0490926 -0.0007902 0.0258415 0.0271041 -0.0790291 0.0484944 -0.0310933 0.0393007 0.0026597 0.0258726 0.0442717 0.2208552 -0.0001032 0.1052106 0.0189904 0.0553743 0.0008677 -0.1084201 -0.0367839 -0.0335978 0.0051412 0.1077922 -0.0248262 -0.0200767 -0.0123107 -0.0200352 0.0893985 -0.0492601 0.0368714 -0.0375449 -0.0821442 -0.0695789 -0.0370639 -0.0764704 0.0832926 -0.0583017 0.0387858 0.0031023 0.0068773 0.1101088 0.0191182 -0.0581032 0.0111427 -0.0040834 -0.0774066 -0.0652353 0.0304915 -0.0712097 -0.0027636 0.1091274 0.0460436 0.0686314 0.0122337 0.028139 0.0740777 -0.0019153 0.044955 -0.0474222 -0.1297099 -0.0003404 -0.042421 -0.0292167 0.0486577 -0.0509699 0.0492262 0.0798061 245.8261605|-33.7389963|254.6590266|-24.0790528|-1.8460405|242.9374785 -0.000008437 0.000013128 0.000013895 0.000006091 -0.000001336 0.000012987 0.000015386 0.000003782 0.000000792 -0.000057539 0.000009699 0.000111596 0.000015573 0.000009797 -0.000012014 0.000019079 0.000021330 -0.000051440 0.000043562 -0.000055177 -0.000100363 -0.000029544 -0.000008794 -0.000025601 0.000038010 -0.000014015 -0.000029686 -0.000047206 0.000055489 0.000009778 -0.000002790 -0.000015717 0.000026077 -0.000013582 -0.000004362 0.000006898 -0.000022007 0.000027430 -0.000016825 -0.000014735 0.000024444 0.000010492 0.000027503 -0.000020449 0.000008445 0.000006760 -0.000035476 0.000024997 0.000012723 0.000008663 -0.000018336 0.000009755 -0.000016459 0.000048364 0.000004384 0.000007644 0.000007418 -0.000000890 -0.000007659 0.000014178 0.000012045 0.000003544 0.000003430 -0.000016066 -0.000010920 0.000010098 0.000006516 -0.000004681 -0.000008414 0.000012022 0.000010166 -0.000009640 0.000000798 0.000014906 -0.000004382 -0.000014591 -0.000009959 -0.000004770 0.000001206 -0.000001700 -0.000009951 -0.000004024 -0.000003318 -0.000018023 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10Cl3O4P)] 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; 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 Dimethylvinphos_E CONF22 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 506 A 488 A 488 793 506 84 84 1980.4427234945 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 -0.0368017394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410109 0.000000 4.745750 6.891193 0.000000 4.314708 6.865374 5.235602 0.000000 3.252365 6.728945 3.970445 1.621337 0.000000 5.378114 7.061192 4.941954 1.588268 2.480539 0.000000 4.081832 5.629541 5.798204 1.594813 2.599525 2.478302 0.000000 5.070054 8.130430 6.378760 1.481558 2.537627 2.646530 2.601218 0.000000 2.743387 4.543496 3.190811 3.258228 2.454981 3.522585 3.050835 4.611179 0.000000 3.085811 6.019657 2.707287 2.673618 1.403686 2.931552 3.222954 3.866869 1.478423 0.000000 1.758435 4.003944 4.140174 3.928816 3.136245 4.595236 3.380003 5.091936 1.399436 2.519736 0.000000 4.029943 4.012757 3.507124 3.853601 3.475424 3.609412 3.432990 5.322826 1.398432 2.486624 2.399959 0.000000 2.706083 2.716733 5.121400 4.928529 4.415802 5.504730 3.994077 6.108716 2.436314 3.798491 1.389779 2.790336 0.000000 4.541213 2.726700 4.613429 4.867843 4.664597 4.701486 4.039843 6.305384 2.431456 3.773504 2.783269 1.389321 2.431474 0.000000 3.996898 1.759944 5.299027 5.305151 5.020617 5.521641 4.264435 6.627019 2.783612 4.260249 2.386120 2.389868 1.390750 1.390530 0.000000 3.969214 6.940996 1.743790 3.641949 2.315148 3.562989 4.458531 4.674002 2.518204 1.329262 3.572331 3.240978 4.819653 4.573071 5.201159 0.000000 6.607422 7.477661 6.155253 2.661098 3.886513 1.456696 3.064376 3.377422 4.649053 4.310681 5.672678 4.406160 6.359089 5.244981 6.146112 4.931207 0.000000 3.913912 5.678248 6.777451 2.662923 3.422337 3.870918 1.455646 3.110220 3.825860 4.152901 3.606875 4.402121 4.005262 4.743542 4.539899 5.449230 4.384290 0.000000 4.885334 4.869606 3.337071 3.907155 3.649243 3.227859 3.775295 5.374223 2.142776 2.673292 3.380357 1.083109 3.873355 2.143347 3.374338 3.122597 3.915079 4.973953 0.000000 2.839031 2.860286 5.981256 5.674070 5.157026 6.421554 4.670769 6.713080 3.415975 4.671160 2.153634 3.871836 1.081530 3.411694 2.157472 5.686882 7.269308 4.359770 4.954876 0.000000 5.623315 2.872964 5.207132 5.576786 5.531118 5.166135 4.733302 7.023360 3.412011 4.637849 3.865439 2.152607 3.410757 1.082176 2.155293 5.319441 5.467368 5.510087 2.477307 4.304428 0.000000 4.638800 7.986165 2.404748 3.807905 2.544233 3.706172 4.934240 4.563159 3.497871 2.115920 4.500321 4.228410 5.804428 5.590922 6.236700 1.081539 5.071001 5.929595 3.989037 6.633608 6.305414 0.000000 6.543803 6.739093 6.493625 2.971525 4.251039 2.094104 2.769010 3.822551 4.562254 4.571316 5.449981 4.151105 5.915552 4.729300 5.571098 5.376881 1.090962 4.000222 3.796684 6.792368 4.868601 5.702588 0.000000 7.278729 7.890587 6.090316 3.525265 4.493639 2.039326 4.016020 4.283592 5.071036 4.687707 6.241436 4.639676 6.922933 5.501844 6.575171 5.066115 1.087878 5.394042 3.920409 7.899814 5.576606 5.161229 1.788170 0.000000 7.142013 8.344245 6.985487 2.910508 4.313359 2.100880 3.465379 3.118886 5.475254 5.005907 6.402710 5.390722 7.133695 6.229676 7.031003 5.621111 1.091443 4.589866 4.962470 7.976541 6.492779 5.607408 1.795808 1.785920 0.000000 3.069095 5.838864 6.508123 2.889058 3.158205 4.300035 2.105101 3.234838 3.674709 3.911754 3.211599 4.553141 3.772257 4.978445 4.615300 5.176851 5.084230 1.091054 5.227942 3.994898 5.880670 5.639374 4.847374 6.056780 5.301872 0.000000 4.172149 4.870051 7.127474 3.525931 4.204045 4.497615 2.038600 4.148543 3.994062 4.664824 3.603219 4.349543 3.606719 4.362164 3.986891 5.991161 4.861145 1.088049 5.029086 3.869507 5.053862 6.609537 4.257956 5.815154 5.183575 1.784864 0.000000 4.830168 6.625127 7.660383 3.000901 4.041886 4.216612 2.093481 2.966843 4.830632 4.980788 4.678676 5.373348 5.082195 5.737342 5.580269 6.221799 4.514090 1.090726 5.838256 5.378451 6.432039 6.568254 4.169674 5.587239 4.464255 1.790334 1.789028 0.000000 C10H10Cl3O4P 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8007,.5342,2.6861;4.4424,-1.342,-.8477;-.1623,3.7807,-.6388;-2.3424,-.9198,.1124;-1.8316,.4681,.777;-2.5443,-.4817,-1.4008;-1.092,-1.9049,.0159;-3.5034,-1.4386,.8726;.4733,.7133,-.0318;-.8613,1.3043,.2028;1.2895,.2747,1.017;.9226,.5206,-1.342;2.5073,-.3524,.7823;2.1371,-.0998,-1.6075;2.909,-.5363,-.5364;-1.249,2.5504,-.0505;-2.8623,-1.4482,-2.4434;-.6902,-2.7378,1.14;.2966,.8477,-2.1631;3.1267,-.6828,1.605;2.4689,-.2492,-2.6267;-2.2628,2.8873,.1178;-2.0217,-2.1295,-2.5827;-3.0271,-.8626,-3.3452;-3.7679,-1.9994,-2.184;-.5689,-2.1357,2.0418;.264,-3.1756,.8541;-1.433,-3.5194,1.3042; 0.3316594 0.2240023 0.1888754 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= 488 RedAO= T EigKep= 1.71D-06 NBF= 488 NBsUse= 486 1.00D-06 EigRej= 9.41D-07 NBFU= 486 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= 502 502 502 502 502 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2410.32429036186 -2410.32429036188 -0.000000000021 -2410.32429036 2 2.403823717214e+03 -9.662809892440e+03 2.868254288807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549225702 LenY= 7548969160 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. PT264.800S 2024-09-19T11:02:36.000 -101.56875 -101.56837 -101.56751 -77.21518 -19.18495 -19.17153 -19.16843 -19.10721 -10.26943 -10.26131 -10.25826 -10.24008 -10.23082 -10.22862 -10.21772 -10.20666 -10.20350 -10.19961 -9.48314 -9.48302 -9.48207 -7.24775 -7.24768 -7.24664 -7.23802 -7.23796 -7.23750 -7.23740 -7.23698 -7.23653 -6.69510 -4.85789 -4.85714 -4.85552 -1.12586 -1.06949 -1.05278 -0.99262 -0.92457 -0.89162 -0.88535 -0.84454 -0.79544 -0.76576 -0.74803 -0.73161 -0.71089 -0.64768 -0.63147 -0.62334 -0.57806 -0.55865 -0.53634 -0.52043 -0.50936 -0.49822 -0.48835 -0.48339 -0.46987 -0.46651 -0.45383 -0.45246 -0.44706 -0.43608 -0.42969 -0.42278 -0.40972 -0.38980 -0.38633 -0.37837 -0.37284 -0.37040 -0.36172 -0.34632 -0.34350 -0.33627 -0.33399 -0.32790 -0.32620 -0.32127 -0.31244 -0.27950 -0.27055 -0.25578 -0.05479 -0.04134 -0.01650 -0.01116 -0.00353 0.00140 0.01172 0.01365 0.01902 0.02295 0.03136 0.03520 0.04026 0.04433 0.04620 0.05303 0.05908 0.06345 0.06626 0.07005 0.07434 0.08050 0.08312 0.08777 0.09082 0.09341 0.09927 0.10301 0.10529 0.10784 0.11176 0.11363 0.11507 0.11898 0.12279 0.12353 0.12595 0.13039 0.13425 0.13709 0.13864 0.14041 0.14650 0.15721 0.16282 0.16393 0.16798 0.17102 0.17518 0.17875 0.18052 0.18243 0.18782 0.19183 0.19291 0.19804 0.20237 0.20525 0.21094 0.21528 0.21990 0.22279 0.22730 0.23214 0.23733 0.23909 0.24174 0.24533 0.25304 0.25742 0.26070 0.26295 0.26589 0.27230 0.27316 0.27595 0.27949 0.28855 0.29257 0.29548 0.29760 0.30394 0.31148 0.31578 0.31784 0.32078 0.32730 0.33259 0.34308 0.34969 0.35732 0.36127 0.36967 0.37346 0.38455 0.39301 0.40862 0.41003 0.41638 0.42768 0.43784 0.44329 0.44713 0.45372 0.46330 0.46801 0.47363 0.47777 0.48290 0.48971 0.49789 0.50382 0.51027 0.51125 0.51406 0.52081 0.52646 0.54405 0.54501 0.55586 0.56674 0.57396 0.57890 0.59238 0.59580 0.60611 0.61207 0.62019 0.62878 0.63607 0.64164 0.65045 0.65705 0.66429 0.66985 0.67505 0.68582 0.69438 0.69998 0.70769 0.71542 0.72195 0.72804 0.73808 0.74046 0.75124 0.75915 0.76416 0.78671 0.80260 0.80988 0.82229 0.83734 0.84547 0.85636 0.85833 0.86014 0.86611 0.87063 0.87982 0.88534 0.89156 0.89875 0.91392 0.91941 0.92144 0.92734 0.93603 0.94489 0.94873 0.95749 0.96253 0.96630 0.98903 0.99415 1.00144 1.00615 1.01911 1.03568 1.03705 1.04571 1.05351 1.07866 1.08553 1.09269 1.10275 1.12592 1.13865 1.14214 1.14771 1.16174 1.16687 1.18256 1.19558 1.20575 1.22594 1.23821 1.25092 1.25295 1.25826 1.27329 1.28359 1.30439 1.31308 1.32748 1.33989 1.34342 1.35913 1.38258 1.41328 1.41909 1.43943 1.46166 1.46501 1.49084 1.50877 1.52556 1.54120 1.55560 1.55870 1.56360 1.56538 1.57205 1.58311 1.59571 1.60812 1.61943 1.63056 1.64170 1.65581 1.66707 1.67507 1.69331 1.70059 1.70411 1.71561 1.72450 1.74136 1.75442 1.77748 1.78945 1.80875 1.83183 1.83686 1.84488 1.86413 1.87368 1.89590 1.90478 1.92588 1.93061 1.94488 1.96181 1.96633 1.98904 2.00465 2.00607 2.01202 2.04567 2.05717 2.07253 2.07825 2.13828 2.14412 2.15824 2.18177 2.19709 2.20169 2.23516 2.26126 2.28144 2.28526 2.30938 2.32931 2.34441 2.37774 2.38708 2.41573 2.43775 2.44104 2.45250 2.46903 2.48798 2.49151 2.51686 2.52180 2.52682 2.54188 2.56212 2.56914 2.57680 2.60611 2.61429 2.62241 2.65506 2.66653 2.68714 2.69174 2.71171 2.74202 2.74944 2.76086 2.76724 2.79401 2.80482 2.81137 2.81814 2.83487 2.84242 2.84710 2.86046 2.86311 2.87021 2.89347 2.92164 2.92862 2.95447 2.96994 2.97988 3.01648 3.02685 3.04090 3.07110 3.08227 3.09186 3.10752 3.12038 3.12993 3.15193 3.16198 3.17609 3.19807 3.22809 3.29719 3.34140 3.37659 3.45415 3.46496 3.48106 3.55943 3.58476 3.59574 3.68775 3.78416 3.79269 3.79670 3.80962 3.82570 3.85781 3.99127 4.02670 4.06820 4.11166 4.14393 4.27092 4.81965 5.01849 5.02662 5.05900 5.07250 5.10926 5.13756 5.15700 5.20742 5.26695 5.45912 5.49134 5.58309 7.32841 9.76601 9.78866 9.84397 13.96132 14.00078 14.13597 23.50818 23.64949 23.87838 23.90213 23.93449 23.94175 24.01055 24.06151 24.14140 24.21505 25.83428 25.87733 25.97384 26.01491 26.10996 26.26434 26.48626 26.60706 26.78730 49.89015 49.89829 49.92787 49.94931 163.42745 215.75701 215.78181 215.85023 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 P O O O O C C C C C C C C C C H H H H H H H H H H 0.248869 0.396930 0.142348 0.519148 -0.120807 -0.311794 -0.214779 -0.265090 1.356338 -0.896911 -0.113842 -1.053528 -0.308827 -0.684031 0.498078 -0.572403 -0.268743 -0.317257 0.188042 0.199352 0.188697 0.243565 0.187306 0.190526 0.196990 0.187338 0.186501 0.197986 -0.00000 2.5281 -2.1941 -4.2614 5.4189 -150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152 -16.0615 4.6241 11.4374 -4.7074 14.7523 1.6152 23.9837 -45.0846 -35.4771 -19.3019 27.4488 -44.2659 -11.6635 -20.2706 4.9725 -27.9334 -4536.0289 -2429.5885 -1370.4491 -100.7833 230.0263 10.5739 -11.6809 56.6238 24.9550 -1100.2954 -891.0309 -638.6178 77.1903 27.4512 27.1780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Dimethylvinphos_E CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2410.3242904 RMSD=5.695e-10 Dipole=0.7853695,-0.6403455,-1.8757348 Quadrupole=-12.9335257,5.0903923,7.8431335,-2.2045669,10.4857239,-2.2775657 PG=C01 [X(C10H10Cl3O4P1)] 0 0.8222262865 -0.3557273441 2.7191854684 0 3.9672905362 -2.1115735427 -1.317503116 0 0.6769915433 3.7237191697 0.2986147379 0 -2.5438983585 -0.3945201415 0.0202212006 0 -1.7319885574 0.6395903504 0.9689835825 0 -2.6216986594 0.4271814885 -1.3367420717 0 -1.5556275783 -1.5865029624 -0.3617814976 0 -3.8020294179 -0.8011967035 0.6886036879 0 0.575654951 0.5385942079 0.1374102854 0 -0.5876856432 1.3447928658 0.564514071 0 1.2558518534 -0.3126023225 1.0156001965 0 0.9823903949 0.5677620768 -1.2002473604 0 2.297159284 -1.1261938584 0.5852130707 0 2.0222881527 -0.2313192643 -1.6588263177 0 2.6596744548 -1.0757975893 -0.7565129108 0 -0.6723084763 2.669773119 0.6293593371 0 -3.1438947004 -0.1627940692 -2.561977553 0 -1.3708766715 -2.7332948153 0.515510612 0 0.4586425192 1.2159265409 -1.8921261454 0 2.813624458 -1.7763311077 1.2782439522 0 2.3216144705 -0.204027955 -2.6984245058 0 -1.5819092084 3.1788761822 0.9177483662 0 -2.4832144898 -0.9643183781 -2.8955303244 0 -3.1581461402 0.6433396985 -3.2923366304 0 -4.1556323804 -0.5383942553 -2.3990083215 0 -1.1230463472 -2.4086554752 1.5272363002 0 -0.5414708514 -3.2957867591 0.0917893764 0 -2.276802635 -3.3406664156 0.5244905071 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10Cl3O4P)] 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; 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 Dimethylvinphos_E CONF22 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 506 A 488 A 488 793 506 84 84 1980.4427234945 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 -0.0368017394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410109 0.000000 4.745750 6.891193 0.000000 4.314708 6.865374 5.235602 0.000000 3.252365 6.728945 3.970445 1.621337 0.000000 5.378114 7.061192 4.941954 1.588268 2.480539 0.000000 4.081832 5.629541 5.798204 1.594813 2.599525 2.478302 0.000000 5.070054 8.130430 6.378760 1.481558 2.537627 2.646530 2.601218 0.000000 2.743387 4.543496 3.190811 3.258228 2.454981 3.522585 3.050835 4.611179 0.000000 3.085811 6.019657 2.707287 2.673618 1.403686 2.931552 3.222954 3.866869 1.478423 0.000000 1.758435 4.003944 4.140174 3.928816 3.136245 4.595236 3.380003 5.091936 1.399436 2.519736 0.000000 4.029943 4.012757 3.507124 3.853601 3.475424 3.609412 3.432990 5.322826 1.398432 2.486624 2.399959 0.000000 2.706083 2.716733 5.121400 4.928529 4.415802 5.504730 3.994077 6.108716 2.436314 3.798491 1.389779 2.790336 0.000000 4.541213 2.726700 4.613429 4.867843 4.664597 4.701486 4.039843 6.305384 2.431456 3.773504 2.783269 1.389321 2.431474 0.000000 3.996898 1.759944 5.299027 5.305151 5.020617 5.521641 4.264435 6.627019 2.783612 4.260249 2.386120 2.389868 1.390750 1.390530 0.000000 3.969214 6.940996 1.743790 3.641949 2.315148 3.562989 4.458531 4.674002 2.518204 1.329262 3.572331 3.240978 4.819653 4.573071 5.201159 0.000000 6.607422 7.477661 6.155253 2.661098 3.886513 1.456696 3.064376 3.377422 4.649053 4.310681 5.672678 4.406160 6.359089 5.244981 6.146112 4.931207 0.000000 3.913912 5.678248 6.777451 2.662923 3.422337 3.870918 1.455646 3.110220 3.825860 4.152901 3.606875 4.402121 4.005262 4.743542 4.539899 5.449230 4.384290 0.000000 4.885334 4.869606 3.337071 3.907155 3.649243 3.227859 3.775295 5.374223 2.142776 2.673292 3.380357 1.083109 3.873355 2.143347 3.374338 3.122597 3.915079 4.973953 0.000000 2.839031 2.860286 5.981256 5.674070 5.157026 6.421554 4.670769 6.713080 3.415975 4.671160 2.153634 3.871836 1.081530 3.411694 2.157472 5.686882 7.269308 4.359770 4.954876 0.000000 5.623315 2.872964 5.207132 5.576786 5.531118 5.166135 4.733302 7.023360 3.412011 4.637849 3.865439 2.152607 3.410757 1.082176 2.155293 5.319441 5.467368 5.510087 2.477307 4.304428 0.000000 4.638800 7.986165 2.404748 3.807905 2.544233 3.706172 4.934240 4.563159 3.497871 2.115920 4.500321 4.228410 5.804428 5.590922 6.236700 1.081539 5.071001 5.929595 3.989037 6.633608 6.305414 0.000000 6.543803 6.739093 6.493625 2.971525 4.251039 2.094104 2.769010 3.822551 4.562254 4.571316 5.449981 4.151105 5.915552 4.729300 5.571098 5.376881 1.090962 4.000222 3.796684 6.792368 4.868601 5.702588 0.000000 7.278729 7.890587 6.090316 3.525265 4.493639 2.039326 4.016020 4.283592 5.071036 4.687707 6.241436 4.639676 6.922933 5.501844 6.575171 5.066115 1.087878 5.394042 3.920409 7.899814 5.576606 5.161229 1.788170 0.000000 7.142013 8.344245 6.985487 2.910508 4.313359 2.100880 3.465379 3.118886 5.475254 5.005907 6.402710 5.390722 7.133695 6.229676 7.031003 5.621111 1.091443 4.589866 4.962470 7.976541 6.492779 5.607408 1.795808 1.785920 0.000000 3.069095 5.838864 6.508123 2.889058 3.158205 4.300035 2.105101 3.234838 3.674709 3.911754 3.211599 4.553141 3.772257 4.978445 4.615300 5.176851 5.084230 1.091054 5.227942 3.994898 5.880670 5.639374 4.847374 6.056780 5.301872 0.000000 4.172149 4.870051 7.127474 3.525931 4.204045 4.497615 2.038600 4.148543 3.994062 4.664824 3.603219 4.349543 3.606719 4.362164 3.986891 5.991161 4.861145 1.088049 5.029086 3.869507 5.053862 6.609537 4.257956 5.815154 5.183575 1.784864 0.000000 4.830168 6.625127 7.660383 3.000901 4.041886 4.216612 2.093481 2.966843 4.830632 4.980788 4.678676 5.373348 5.082195 5.737342 5.580269 6.221799 4.514090 1.090726 5.838256 5.378451 6.432039 6.568254 4.169674 5.587239 4.464255 1.790334 1.789028 0.000000 C10H10Cl3O4P 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8007,.5342,2.6861;4.4424,-1.342,-.8477;-.1623,3.7807,-.6388;-2.3424,-.9198,.1124;-1.8316,.4681,.777;-2.5443,-.4817,-1.4008;-1.092,-1.9049,.0159;-3.5034,-1.4386,.8726;.4733,.7133,-.0318;-.8613,1.3043,.2028;1.2895,.2747,1.017;.9226,.5206,-1.342;2.5073,-.3524,.7823;2.1371,-.0998,-1.6075;2.909,-.5363,-.5364;-1.249,2.5504,-.0505;-2.8623,-1.4482,-2.4434;-.6902,-2.7378,1.14;.2966,.8477,-2.1631;3.1267,-.6828,1.605;2.4689,-.2492,-2.6267;-2.2628,2.8873,.1178;-2.0217,-2.1295,-2.5827;-3.0271,-.8626,-3.3452;-3.7679,-1.9994,-2.184;-.5689,-2.1357,2.0418;.264,-3.1756,.8541;-1.433,-3.5194,1.3042; 0.3316594 0.2240023 0.1888754 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= 488 RedAO= T EigKep= 1.71D-06 NBF= 488 NBsUse= 486 1.00D-06 EigRej= 9.41D-07 NBFU= 486 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= 502 502 502 502 502 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2410.32429036186 -2410.32429036179 0.000000000073 -2410.32429036 2 2.403823717214e+03 -9.662809892440e+03 2.868254288807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549225702 LenY= 7548969160 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 4.8038 258.10 0.1868 0.000 82 85 -0.10107 83 85 0.18601 84 85 0.66171 -2410.14775396 2 Singlet-A 4.8542 255.41 0.0052 0.000 82 85 -0.23758 82 86 0.11357 83 85 -0.38658 84 86 0.51018 3 Singlet-A 5.3063 233.66 0.0815 0.000 82 85 -0.12805 82 86 -0.25602 83 85 0.45094 83 86 0.13758 84 85 -0.14990 84 86 0.39137 4 Singlet-A 5.3918 229.95 0.0403 0.000 82 85 0.46995 82 86 -0.15740 83 85 -0.15197 83 86 0.39333 84 86 0.18097 84 87 0.14958 5 Singlet-A 5.6927 217.80 0.0190 0.000 83 86 -0.14505 83 87 -0.15558 83 88 -0.11119 84 87 0.51764 84 88 0.38148 6 Singlet-A 5.8398 212.31 0.3560 0.000 82 85 -0.28057 82 86 -0.11468 83 85 -0.20278 83 86 0.39799 83 87 -0.16518 84 86 -0.15907 84 87 -0.10688 84 88 0.30934 7 Singlet-A 5.9061 209.93 0.0449 0.000 82 85 0.20950 82 86 0.31024 83 87 0.31212 84 87 -0.18594 84 88 0.33565 84 89 0.14901 84 90 -0.21698 8 Singlet-A 5.9680 207.75 0.0608 0.000 82 86 0.31815 82 88 0.12950 83 86 0.20883 83 88 -0.18056 84 89 -0.35380 84 90 0.35654 9 Singlet-A 6.0262 205.74 0.0439 0.000 82 85 -0.12959 82 87 0.23414 82 88 0.17464 83 87 0.37306 83 88 0.41031 84 87 0.20421 10 Singlet-A 6.2032 199.87 0.2100 0.000 81 85 -0.14791 82 85 -0.10432 82 86 0.34649 82 88 -0.15266 83 85 0.13452 83 86 0.20675 83 87 -0.18371 83 88 0.17534 84 87 0.19069 84 88 -0.22550 84 90 -0.24717 PT7852.800S 2024-09-19T11:19:02.000 -101.56875 -101.56837 -101.56751 -77.21518 -19.18495 -19.17153 -19.16843 -19.10721 -10.26943 -10.26131 -10.25826 -10.24008 -10.23082 -10.22862 -10.21772 -10.20666 -10.20350 -10.19961 -9.48314 -9.48302 -9.48207 -7.24775 -7.24768 -7.24664 -7.23802 -7.23796 -7.23750 -7.23740 -7.23698 -7.23653 -6.69510 -4.85789 -4.85714 -4.85552 -1.12586 -1.06949 -1.05278 -0.99262 -0.92457 -0.89162 -0.88535 -0.84454 -0.79544 -0.76576 -0.74803 -0.73161 -0.71089 -0.64768 -0.63147 -0.62334 -0.57806 -0.55865 -0.53634 -0.52043 -0.50936 -0.49822 -0.48835 -0.48339 -0.46987 -0.46651 -0.45383 -0.45246 -0.44706 -0.43608 -0.42969 -0.42278 -0.40972 -0.38980 -0.38633 -0.37837 -0.37284 -0.37040 -0.36172 -0.34632 -0.34350 -0.33627 -0.33399 -0.32790 -0.32620 -0.32127 -0.31244 -0.27950 -0.27055 -0.25578 -0.05479 -0.04134 -0.01650 -0.01116 -0.00353 0.00140 0.01172 0.01365 0.01902 0.02295 0.03136 0.03520 0.04026 0.04433 0.04620 0.05303 0.05908 0.06345 0.06626 0.07005 0.07434 0.08050 0.08312 0.08777 0.09082 0.09341 0.09927 0.10301 0.10529 0.10784 0.11176 0.11363 0.11507 0.11898 0.12279 0.12353 0.12595 0.13039 0.13425 0.13709 0.13864 0.14041 0.14650 0.15721 0.16282 0.16393 0.16798 0.17102 0.17518 0.17875 0.18052 0.18243 0.18782 0.19183 0.19291 0.19804 0.20237 0.20525 0.21094 0.21528 0.21990 0.22279 0.22730 0.23214 0.23733 0.23909 0.24174 0.24533 0.25304 0.25742 0.26070 0.26295 0.26589 0.27230 0.27316 0.27595 0.27949 0.28855 0.29257 0.29548 0.29760 0.30394 0.31148 0.31578 0.31784 0.32078 0.32730 0.33259 0.34308 0.34969 0.35732 0.36127 0.36967 0.37346 0.38455 0.39301 0.40862 0.41004 0.41638 0.42768 0.43784 0.44329 0.44713 0.45372 0.46330 0.46801 0.47363 0.47777 0.48290 0.48971 0.49789 0.50382 0.51027 0.51125 0.51406 0.52081 0.52646 0.54405 0.54501 0.55586 0.56674 0.57396 0.57890 0.59238 0.59580 0.60611 0.61207 0.62019 0.62878 0.63607 0.64164 0.65045 0.65705 0.66429 0.66985 0.67505 0.68582 0.69438 0.69998 0.70769 0.71542 0.72195 0.72804 0.73808 0.74046 0.75124 0.75915 0.76416 0.78671 0.80260 0.80988 0.82229 0.83734 0.84547 0.85636 0.85833 0.86014 0.86611 0.87063 0.87982 0.88534 0.89156 0.89875 0.91392 0.91941 0.92144 0.92734 0.93603 0.94489 0.94873 0.95749 0.96253 0.96630 0.98903 0.99415 1.00144 1.00615 1.01911 1.03568 1.03705 1.04571 1.05351 1.07866 1.08553 1.09269 1.10275 1.12592 1.13865 1.14214 1.14771 1.16174 1.16687 1.18256 1.19558 1.20575 1.22594 1.23821 1.25092 1.25295 1.25826 1.27329 1.28359 1.30439 1.31308 1.32748 1.33989 1.34342 1.35913 1.38258 1.41328 1.41909 1.43943 1.46166 1.46501 1.49084 1.50877 1.52556 1.54120 1.55560 1.55870 1.56360 1.56538 1.57205 1.58311 1.59571 1.60812 1.61943 1.63056 1.64170 1.65581 1.66707 1.67507 1.69331 1.70059 1.70411 1.71561 1.72450 1.74136 1.75442 1.77748 1.78945 1.80875 1.83183 1.83686 1.84488 1.86413 1.87368 1.89590 1.90478 1.92588 1.93061 1.94488 1.96181 1.96633 1.98904 2.00465 2.00607 2.01202 2.04567 2.05717 2.07253 2.07825 2.13828 2.14412 2.15824 2.18177 2.19709 2.20169 2.23516 2.26126 2.28144 2.28526 2.30938 2.32931 2.34441 2.37774 2.38708 2.41573 2.43775 2.44104 2.45250 2.46903 2.48798 2.49151 2.51686 2.52180 2.52682 2.54188 2.56212 2.56914 2.57680 2.60611 2.61429 2.62241 2.65506 2.66653 2.68714 2.69174 2.71171 2.74202 2.74944 2.76086 2.76724 2.79401 2.80482 2.81137 2.81814 2.83487 2.84242 2.84710 2.86046 2.86311 2.87021 2.89347 2.92164 2.92862 2.95447 2.96994 2.97988 3.01648 3.02685 3.04090 3.07110 3.08227 3.09186 3.10752 3.12038 3.12993 3.15193 3.16198 3.17609 3.19807 3.22809 3.29719 3.34140 3.37659 3.45415 3.46496 3.48106 3.55943 3.58476 3.59574 3.68775 3.78416 3.79269 3.79670 3.80962 3.82570 3.85781 3.99127 4.02670 4.06820 4.11166 4.14393 4.27092 4.81965 5.01849 5.02662 5.05900 5.07250 5.10926 5.13756 5.15700 5.20742 5.26695 5.45912 5.49134 5.58309 7.32841 9.76601 9.78866 9.84397 13.96132 14.00078 14.13597 23.50818 23.64949 23.87838 23.90213 23.93449 23.94175 24.01055 24.06151 24.14140 24.21505 25.83428 25.87733 25.97384 26.01491 26.10996 26.26434 26.48626 26.60706 26.78730 49.89015 49.89829 49.92787 49.94931 163.42745 215.75701 215.78181 215.85023 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 P O O O O C C C C C C C C C C H H H H H H H H H H 0.248869 0.396930 0.142348 0.519148 -0.120807 -0.311794 -0.214779 -0.265090 1.356338 -0.896911 -0.113842 -1.053528 -0.308827 -0.684031 0.498078 -0.572403 -0.268743 -0.317257 0.188042 0.199352 0.188697 0.243565 0.187306 0.190526 0.196990 0.187338 0.186501 0.197986 -0.00000 2.5281 -2.1941 -4.2614 5.4189 -150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152 -16.0615 4.6241 11.4374 -4.7074 14.7523 1.6152 23.9837 -45.0846 -35.4771 -19.3019 27.4488 -44.2659 -11.6635 -20.2706 4.9725 -27.9334 -4536.0289 -2429.5885 -1370.4491 -100.7833 230.0263 10.5739 -11.6809 56.6238 24.9550 -1100.2954 -891.0309 -638.6178 77.1903 27.4512 27.1780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Dimethylvinphos_E CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2410.3242904 RMSD=6.512e-10 PG=C01 [X(C10H10Cl3O4P1)] 0 0.8222262865 -0.3557273441 2.7191854684 0 3.9672905362 -2.1115735427 -1.317503116 0 0.6769915433 3.7237191697 0.2986147379 0 -2.5438983585 -0.3945201415 0.0202212006 0 -1.7319885574 0.6395903504 0.9689835825 0 -2.6216986594 0.4271814885 -1.3367420717 0 -1.5556275783 -1.5865029624 -0.3617814976 0 -3.8020294179 -0.8011967035 0.6886036879 0 0.575654951 0.5385942079 0.1374102854 0 -0.5876856432 1.3447928658 0.564514071 0 1.2558518534 -0.3126023225 1.0156001965 0 0.9823903949 0.5677620768 -1.2002473604 0 2.297159284 -1.1261938584 0.5852130707 0 2.0222881527 -0.2313192643 -1.6588263177 0 2.6596744548 -1.0757975893 -0.7565129108 0 -0.6723084763 2.669773119 0.6293593371 0 -3.1438947004 -0.1627940692 -2.561977553 0 -1.3708766715 -2.7332948153 0.515510612 0 0.4586425192 1.2159265409 -1.8921261454 0 2.813624458 -1.7763311077 1.2782439522 0 2.3216144705 -0.204027955 -2.6984245058 0 -1.5819092084 3.1788761822 0.9177483662 0 -2.4832144898 -0.9643183781 -2.8955303244 0 -3.1581461402 0.6433396985 -3.2923366304 0 -4.1556323804 -0.5383942553 -2.3990083215 0 -1.1230463472 -2.4086554752 1.5272363002 0 -0.5414708514 -3.2957867591 0.0917893764 0 -2.276802635 -3.3406664156 0.5244905071 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10Cl3O4P)] 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8222,-.3557,2.7192;3.9673,-2.1116,-1.3175;.677,3.7237,.2986;-2.5439,-.3945,.0202;-1.732,.6396,.969;-2.6217,.4272,-1.3367;-1.5556,-1.5865,-.3618;-3.802,-.8012,.6886;.5757,.5386,.1374;-.5877,1.3448,.5645;1.2559,-.3126,1.0156;.9824,.5678,-1.2002;2.2972,-1.1262,.5852;2.0223,-.2313,-1.6588;2.6597,-1.0758,-.7565;-.6723,2.6698,.6294;-3.1439,-.1628,-2.562;-1.3709,-2.7333,.5155;.4586,1.2159,-1.8921;2.8136,-1.7763,1.2782;2.3216,-.204,-2.6984;-1.5819,3.1789,.9177;-2.4832,-.9643,-2.8955;-3.1581,.6433,-3.2923;-4.1556,-.5384,-2.399;-1.123,-2.4087,1.5272;-.5415,-3.2958,.0918;-2.2768,-3.3407,.5245; 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 Dimethylvinphos_E CONF22 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 932 A 824 A 824 1219 932 84 84 1980.4427234945 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 -0.0368017394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410109 0.000000 4.745750 6.891193 0.000000 4.314708 6.865374 5.235602 0.000000 3.252365 6.728945 3.970445 1.621337 0.000000 5.378114 7.061192 4.941954 1.588268 2.480539 0.000000 4.081832 5.629541 5.798204 1.594813 2.599525 2.478302 0.000000 5.070054 8.130430 6.378760 1.481558 2.537627 2.646530 2.601218 0.000000 2.743387 4.543496 3.190811 3.258228 2.454981 3.522585 3.050835 4.611179 0.000000 3.085811 6.019657 2.707287 2.673618 1.403686 2.931552 3.222954 3.866869 1.478423 0.000000 1.758435 4.003944 4.140174 3.928816 3.136245 4.595236 3.380003 5.091936 1.399436 2.519736 0.000000 4.029943 4.012757 3.507124 3.853601 3.475424 3.609412 3.432990 5.322826 1.398432 2.486624 2.399959 0.000000 2.706083 2.716733 5.121400 4.928529 4.415802 5.504730 3.994077 6.108716 2.436314 3.798491 1.389779 2.790336 0.000000 4.541213 2.726700 4.613429 4.867843 4.664597 4.701486 4.039843 6.305384 2.431456 3.773504 2.783269 1.389321 2.431474 0.000000 3.996898 1.759944 5.299027 5.305151 5.020617 5.521641 4.264435 6.627019 2.783612 4.260249 2.386120 2.389868 1.390750 1.390530 0.000000 3.969214 6.940996 1.743790 3.641949 2.315148 3.562989 4.458531 4.674002 2.518204 1.329262 3.572331 3.240978 4.819653 4.573071 5.201159 0.000000 6.607422 7.477661 6.155253 2.661098 3.886513 1.456696 3.064376 3.377422 4.649053 4.310681 5.672678 4.406160 6.359089 5.244981 6.146112 4.931207 0.000000 3.913912 5.678248 6.777451 2.662923 3.422337 3.870918 1.455646 3.110220 3.825860 4.152901 3.606875 4.402121 4.005262 4.743542 4.539899 5.449230 4.384290 0.000000 4.885334 4.869606 3.337071 3.907155 3.649243 3.227859 3.775295 5.374223 2.142776 2.673292 3.380357 1.083109 3.873355 2.143347 3.374338 3.122597 3.915079 4.973953 0.000000 2.839031 2.860286 5.981256 5.674070 5.157026 6.421554 4.670769 6.713080 3.415975 4.671160 2.153634 3.871836 1.081530 3.411694 2.157472 5.686882 7.269308 4.359770 4.954876 0.000000 5.623315 2.872964 5.207132 5.576786 5.531118 5.166135 4.733302 7.023360 3.412011 4.637849 3.865439 2.152607 3.410757 1.082176 2.155293 5.319441 5.467368 5.510087 2.477307 4.304428 0.000000 4.638800 7.986165 2.404748 3.807905 2.544233 3.706172 4.934240 4.563159 3.497871 2.115920 4.500321 4.228410 5.804428 5.590922 6.236700 1.081539 5.071001 5.929595 3.989037 6.633608 6.305414 0.000000 6.543803 6.739093 6.493625 2.971525 4.251039 2.094104 2.769010 3.822551 4.562254 4.571316 5.449981 4.151105 5.915552 4.729300 5.571098 5.376881 1.090962 4.000222 3.796684 6.792368 4.868601 5.702588 0.000000 7.278729 7.890587 6.090316 3.525265 4.493639 2.039326 4.016020 4.283592 5.071036 4.687707 6.241436 4.639676 6.922933 5.501844 6.575171 5.066115 1.087878 5.394042 3.920409 7.899814 5.576606 5.161229 1.788170 0.000000 7.142013 8.344245 6.985487 2.910508 4.313359 2.100880 3.465379 3.118886 5.475254 5.005907 6.402710 5.390722 7.133695 6.229676 7.031003 5.621111 1.091443 4.589866 4.962470 7.976541 6.492779 5.607408 1.795808 1.785920 0.000000 3.069095 5.838864 6.508123 2.889058 3.158205 4.300035 2.105101 3.234838 3.674709 3.911754 3.211599 4.553141 3.772257 4.978445 4.615300 5.176851 5.084230 1.091054 5.227942 3.994898 5.880670 5.639374 4.847374 6.056780 5.301872 0.000000 4.172149 4.870051 7.127474 3.525931 4.204045 4.497615 2.038600 4.148543 3.994062 4.664824 3.603219 4.349543 3.606719 4.362164 3.986891 5.991161 4.861145 1.088049 5.029086 3.869507 5.053862 6.609537 4.257956 5.815154 5.183575 1.784864 0.000000 4.830168 6.625127 7.660383 3.000901 4.041886 4.216612 2.093481 2.966843 4.830632 4.980788 4.678676 5.373348 5.082195 5.737342 5.580269 6.221799 4.514090 1.090726 5.838256 5.378451 6.432039 6.568254 4.169674 5.587239 4.464255 1.790334 1.789028 0.000000 C10H10Cl3O4P 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 0 321.4373609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;5;6;7;8;4;19;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8007,.5342,2.6861;4.4424,-1.342,-.8477;-.1623,3.7807,-.6388;-2.3424,-.9198,.1124;-1.8316,.4681,.777;-2.5443,-.4817,-1.4008;-1.092,-1.9049,.0159;-3.5034,-1.4386,.8726;.4733,.7133,-.0318;-.8613,1.3043,.2028;1.2895,.2747,1.017;.9226,.5206,-1.342;2.5073,-.3524,.7823;2.1371,-.0998,-1.6075;2.909,-.5363,-.5364;-1.249,2.5504,-.0505;-2.8623,-1.4482,-2.4434;-.6902,-2.7378,1.14;.2966,.8477,-2.1631;3.1267,-.6828,1.605;2.4689,-.2492,-2.6267;-2.2628,2.8873,.1178;-2.0217,-2.1295,-2.5827;-3.0271,-.8626,-3.3452;-3.7679,-1.9994,-2.184;-.5689,-2.1357,2.0418;.264,-3.1756,.8541;-1.433,-3.5194,1.3042; 0.3316594 0.2240023 0.1888754 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= 824 RedAO= T EigKep= 1.14D-06 NBF= 824 NBsUse= 821 1.00D-06 EigRej= 9.69D-07 NBFU= 821 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= 918 918 918 918 918 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2410.32732063244 -2410.42739230788 -0.100071675432 -2410.42684157019 0.000550737690 -2410.42927867016 -0.002437099970 -2410.42935558712 -0.000076916960 -2410.42936487959 -0.000009292471 -2410.42936664783 -0.000001768248 -2410.42936671204 -0.000000064201 -2410.42936673053 -0.000000018494 -2410.42936673197 -0.000000001443 -2410.42936673216 -0.000000000190 -2410.42936673212 0.000000000043 -2410.42936673215 -0.000000000034 -2410.42936673 13 2.403472584661e+03 -9.663266877082e+03 2.868957329630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547994162 LenY= 7547124606 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. PT7654.100S 2024-09-19T11:35:03.000 -101.56632 -101.56619 -101.56537 -77.19548 -19.18318 -19.16963 -19.16632 -19.10323 -10.26687 -10.25880 -10.25584 -10.23693 -10.22825 -10.22586 -10.21560 -10.20439 -10.20145 -10.19758 -9.48113 -9.48058 -9.48009 -7.24500 -7.24451 -7.24392 -7.23640 -7.23591 -7.23588 -7.23539 -7.23539 -7.23493 -6.67119 -4.83464 -4.83383 -4.83152 -1.11729 -1.06348 -1.04683 -0.98344 -0.92119 -0.88788 -0.88173 -0.84180 -0.79197 -0.76320 -0.74403 -0.72787 -0.70754 -0.64494 -0.62903 -0.61878 -0.57514 -0.55459 -0.53182 -0.51788 -0.50666 -0.49553 -0.48578 -0.48151 -0.46822 -0.46450 -0.45224 -0.45029 -0.44458 -0.43349 -0.42720 -0.42168 -0.40729 -0.38774 -0.38370 -0.37770 -0.37136 -0.36872 -0.36002 -0.34507 -0.34253 -0.33511 -0.33295 -0.32695 -0.32503 -0.32016 -0.31152 -0.27839 -0.26952 -0.25447 -0.05493 -0.04194 -0.01751 -0.01158 -0.00408 0.00058 0.01130 0.01254 0.01774 0.02110 0.03062 0.03423 0.03853 0.04196 0.04479 0.05094 0.05732 0.06175 0.06463 0.06754 0.07290 0.07873 0.08244 0.08582 0.08813 0.09139 0.09694 0.09975 0.10357 0.10670 0.10930 0.11068 0.11208 0.11546 0.11945 0.12382 0.12461 0.12740 0.13243 0.13321 0.13420 0.13615 0.14168 0.15335 0.15712 0.15836 0.16310 0.16412 0.17013 0.17320 0.17630 0.17821 0.18336 0.18419 0.18633 0.19007 0.19552 0.20095 0.20455 0.20656 0.21248 0.21411 0.21783 0.22348 0.22541 0.22947 0.23084 0.23450 0.23991 0.24095 0.24556 0.24764 0.25399 0.25741 0.25878 0.26341 0.26561 0.26669 0.27344 0.27905 0.28059 0.28411 0.28829 0.29472 0.29721 0.29897 0.30498 0.30755 0.31097 0.31756 0.32148 0.32413 0.32788 0.33378 0.33881 0.34403 0.34550 0.34928 0.35103 0.35159 0.35928 0.36486 0.36868 0.37152 0.37941 0.38201 0.38497 0.38856 0.39071 0.39733 0.40711 0.41084 0.41421 0.41604 0.42124 0.42485 0.42984 0.43439 0.43762 0.44399 0.44611 0.45048 0.45205 0.46620 0.47136 0.47454 0.48051 0.48294 0.49116 0.49396 0.49975 0.50096 0.50785 0.50831 0.51705 0.52182 0.52541 0.53597 0.53849 0.54091 0.54766 0.55523 0.55698 0.56470 0.56625 0.57020 0.57723 0.57848 0.58251 0.59034 0.59314 0.59524 0.60153 0.60792 0.61165 0.61651 0.62766 0.63107 0.63330 0.64218 0.64964 0.65238 0.65416 0.66028 0.66374 0.66874 0.67473 0.68768 0.69154 0.70057 0.70250 0.70744 0.71565 0.72190 0.72460 0.72776 0.73902 0.74206 0.75030 0.75768 0.76440 0.76810 0.77932 0.78352 0.78858 0.79736 0.81111 0.81455 0.82693 0.83107 0.83344 0.83691 0.85229 0.85632 0.86623 0.87219 0.88307 0.88552 0.89953 0.90072 0.91089 0.91575 0.91843 0.92985 0.93476 0.94490 0.95001 0.95453 0.96126 0.96616 0.97790 0.98196 0.99492 0.99778 1.00330 1.00799 1.01528 1.01882 1.03039 1.04789 1.05210 1.05367 1.07076 1.07684 1.08708 1.08947 1.09508 1.10036 1.10290 1.10870 1.11478 1.12074 1.12499 1.13123 1.13654 1.13946 1.14672 1.14748 1.15309 1.15756 1.16035 1.16222 1.16725 1.16891 1.17368 1.18095 1.18640 1.19181 1.19721 1.20347 1.20682 1.21287 1.22162 1.22292 1.22806 1.22983 1.23844 1.24690 1.24903 1.25159 1.25826 1.26099 1.26712 1.27146 1.27622 1.28206 1.28315 1.29189 1.30311 1.30485 1.30737 1.31286 1.32116 1.32240 1.32847 1.33306 1.33745 1.34226 1.35205 1.35636 1.36691 1.37611 1.37765 1.38499 1.38928 1.39424 1.40414 1.41104 1.41565 1.42678 1.43349 1.43512 1.43630 1.44763 1.45888 1.46256 1.48048 1.48586 1.49465 1.50612 1.51509 1.52216 1.52946 1.53726 1.54753 1.56406 1.57685 1.57699 1.59077 1.60800 1.61902 1.63275 1.64276 1.66062 1.66906 1.67281 1.67857 1.68965 1.70946 1.71198 1.73050 1.74421 1.76741 1.77976 1.79435 1.80223 1.82508 1.82872 1.83374 1.84945 1.86679 1.86876 1.88665 1.89779 1.90760 1.91387 1.91459 1.92903 1.93007 1.94813 1.96905 1.97015 1.97440 1.98483 1.99846 2.00836 2.01817 2.02877 2.03704 2.04208 2.05082 2.06110 2.06439 2.07092 2.08097 2.08934 2.09377 2.10371 2.11335 2.11959 2.13402 2.14422 2.15084 2.16060 2.16404 2.16751 2.18440 2.18866 2.19655 2.20307 2.21891 2.22434 2.23091 2.23852 2.25004 2.25694 2.26385 2.27298 2.29095 2.30023 2.31174 2.31323 2.32893 2.33775 2.35212 2.35839 2.36437 2.38286 2.38958 2.40675 2.42288 2.42874 2.45152 2.46438 2.47558 2.48045 2.51192 2.52341 2.53337 2.55359 2.58295 2.59241 2.61422 2.64037 2.65804 2.66467 2.67089 2.69506 2.71683 2.73820 2.75087 2.77875 2.78846 2.79720 2.80700 2.81194 2.82205 2.83078 2.83864 2.85815 2.86533 2.88174 2.89416 2.89903 2.90641 2.91233 2.92036 2.93099 2.94573 2.95109 2.96301 2.97569 2.99118 3.00199 3.00926 3.01299 3.03238 3.03672 3.04612 3.07003 3.08025 3.09000 3.10757 3.13176 3.14077 3.14364 3.16596 3.18913 3.19560 3.19928 3.20995 3.23597 3.24653 3.25387 3.26352 3.27218 3.28190 3.30683 3.31645 3.33141 3.33848 3.34956 3.35947 3.36422 3.37684 3.38297 3.38614 3.39936 3.41924 3.42798 3.44186 3.44743 3.45992 3.48266 3.49402 3.50936 3.52971 3.53601 3.54973 3.56251 3.57467 3.58758 3.59301 3.59809 3.60952 3.62180 3.63011 3.63512 3.64152 3.65110 3.65762 3.66719 3.67687 3.68722 3.69315 3.70826 3.72244 3.73213 3.73868 3.76065 3.77512 3.78110 3.79016 3.80021 3.81579 3.83095 3.84449 3.86085 3.86819 3.89374 3.90213 3.92671 3.98026 3.99568 4.00482 4.10598 4.13770 4.17258 4.18826 4.19548 4.20927 4.21877 4.22531 4.24396 4.25344 4.26648 4.28078 4.28770 4.30263 4.31822 4.32759 4.33056 4.34797 4.35607 4.37886 4.38633 4.39598 4.41575 4.41744 4.43755 4.45034 4.45901 4.47171 4.47903 4.48683 4.49123 4.49805 4.50611 4.52200 4.54634 4.55115 4.60445 4.60836 4.67938 4.68520 4.72164 4.74734 4.75587 4.80413 4.89218 4.92548 4.99762 5.01998 5.02949 5.04078 5.05418 5.06200 5.08351 5.11800 5.13438 5.14249 5.14689 5.14966 5.15812 5.18307 5.18709 5.19344 5.20159 5.20877 5.22755 5.23038 5.24983 5.26182 5.26916 5.26984 5.28082 5.28442 5.31118 5.32667 5.34005 5.35917 5.38256 5.40980 5.41754 5.44552 5.44901 5.45658 5.49053 5.51232 5.54896 5.56141 5.58032 5.59528 5.60468 5.61937 5.65488 5.69623 5.72438 5.75019 5.75314 5.78971 5.80006 5.80533 5.82161 5.82809 5.83675 5.84198 5.88070 5.91834 5.92666 5.93171 5.98067 6.01340 6.06913 6.13266 6.18030 6.29534 6.33359 6.40625 6.48132 6.52785 6.53624 6.63064 7.09675 7.11962 7.12697 7.15030 7.17417 7.20459 7.23621 7.26332 7.27329 7.27838 7.28797 7.29550 7.30203 7.33202 7.35219 7.35711 7.39260 7.40785 7.43273 7.43842 7.47149 7.49633 7.57082 7.60813 7.61623 7.62089 7.67630 7.81820 7.83995 7.85382 7.88943 7.91994 7.92748 7.93595 7.93885 7.94667 7.95363 7.98067 8.01377 8.12453 8.14149 8.15366 8.24399 8.26368 8.31425 8.39886 8.42053 8.45548 8.51213 8.63834 9.34711 10.02580 10.02846 10.11052 14.18974 14.21286 14.23253 14.37304 14.38529 14.39874 14.40465 14.41912 14.42799 14.43531 14.46837 14.49618 14.50883 14.52031 14.52421 14.57006 14.65254 14.79316 14.83514 14.89127 14.90543 15.00881 15.17353 23.97442 24.22766 24.26284 24.27486 24.91344 24.97333 25.34099 25.39125 25.72429 25.77939 26.03391 26.03966 26.29319 26.60919 27.02012 27.23894 27.89626 28.12893 28.54294 50.13540 50.14805 50.16819 50.24092 164.63687 216.03504 216.03742 216.13454 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 P O O O O C C C C C C C C C C H H H H H H H H H H -0.835206 -0.371190 -0.289999 0.786249 -0.657194 -0.441644 -0.407015 -0.469435 1.211371 1.398020 0.931256 -0.484541 -1.462110 -0.787507 1.311004 -0.885383 -0.129330 -0.193272 0.163066 0.172204 0.171696 0.189813 0.181937 0.168697 0.178623 0.203284 0.172269 0.174337 -0.00000 2.4998 -2.0233 -4.2048 5.2937 -149.8330 -129.5142 -122.5200 -4.9781 14.4434 1.7560 -15.8773 4.4415 11.4358 -4.9781 14.4434 1.7560 21.8147 -44.6098 -34.3404 -19.1336 28.7408 -42.7850 -12.4930 -19.4306 5.0861 -27.1993 -4516.1261 -2426.4851 -1372.0706 -97.5118 224.7009 9.7282 -9.4684 54.3330 24.0440 -1098.1571 -887.2289 -638.3356 73.7211 26.3031 25.8397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-19T00:00:00.000 0 Single Point Dimethylvinphos_ECONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2410.4293667 RMSD=4.003e-09 Dipole=0.7899262,-0.5797295,-1.8378389 Quadrupole=-12.897854,4.9908834,7.9069706,-2.3928421,10.2347102,-2.1481826 PG=C01 [X(C10H10Cl3O4P1)] 0 0.8222262865 -0.3557273441 2.7191854684 0 3.9672905362 -2.1115735427 -1.317503116 0 0.6769915433 3.7237191697 0.2986147379 0 -2.5438983585 -0.3945201415 0.0202212006 0 -1.7319885574 0.6395903504 0.9689835825 0 -2.6216986594 0.4271814885 -1.3367420717 0 -1.5556275783 -1.5865029624 -0.3617814976 0 -3.8020294179 -0.8011967035 0.6886036879 0 0.575654951 0.5385942079 0.1374102854 0 -0.5876856432 1.3447928658 0.564514071 0 1.2558518534 -0.3126023225 1.0156001965 0 0.9823903949 0.5677620768 -1.2002473604 0 2.297159284 -1.1261938584 0.5852130707 0 2.0222881527 -0.2313192643 -1.6588263177 0 2.6596744548 -1.0757975893 -0.7565129108 0 -0.6723084763 2.669773119 0.6293593371 0 -3.1438947004 -0.1627940692 -2.561977553 0 -1.3708766715 -2.7332948153 0.515510612 0 0.4586425192 1.2159265409 -1.8921261454 0 2.813624458 -1.7763311077 1.2782439522 0 2.3216144705 -0.204027955 -2.6984245058 0 -1.5819092084 3.1788761822 0.9177483662 0 -2.4832144898 -0.9643183781 -2.8955303244 0 -3.1581461402 0.6433396985 -3.2923366304 0 -4.1556323804 -0.5383942553 -2.3990083215 0 -1.1230463472 -2.4086554752 1.5272363002 0 -0.5414708514 -3.2957867591 0.0917893764 0 -2.276802635 -3.3406664156 0.5244905071