Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Chlorethoxyfos CONF74 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 85 85 444 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C6H11Cl4O3PS)] C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 324.91316099999995 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2726,-1.3447,1.51;-2.0817,-.9312,-1.6377;-1.4475,1.8634,-1.3538;-3.459,.6775,.3214;1.8994,1.7076,1.5827;1.8225,.1676,.4493;.3285,-.1552,-.1463;2.6519,.1159,-.8986;2.2741,-1.1471,1.2021;-.8309,.0885,.5456;2.3217,.8156,-2.1232;2.3613,-2.4479,.5637;-1.9255,.3941,-.4913;2.4434,2.3133,-2.0066;2.1443,-3.5005,1.6173;-.7478,.9325,1.2374;3.0328,.427,-2.8498;1.3223,.5209,-2.4468;1.6159,-2.5357,-.2283;3.3507,-2.5349,.1145;1.6974,2.7449,-1.3406;3.4335,2.6094,-1.6601;2.2923,2.745,-2.9968;2.8782,-3.4252,2.4201;1.1447,-3.4365,2.0471;2.2509,-4.4843,1.1602; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461627/Gau-3486611.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461627/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorethoxyfos CONF74 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.7831 1.7592 1.7695 1.7586 1.9136 1.6404 1.5835 1.5809 1.3719 1.4486 1.4516 1.5384 1.0944 1.5072 1.0884 1.091 1.5051 1.0912 1.09 1.0892 1.0899 1.0907 1.0903 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.2055 120.6264 112.0701 99.2974 105.6281 103.2077 123.4734 125.7592 123.5726 109.8346 110.3618 107.2641 107.2555 113.057 109.0791 113.342 104.0584 109.2107 110.7124 111.4366 107.6953 108.0702 110.5034 107.8993 110.687 111.314 108.3369 109.384 110.1911 110.6564 109.084 107.5328 109.9365 112.6841 111.5845 108.1717 108.6794 107.6581 107.8784 111.7212 111.5434 108.8838 108.8296 107.7776 107.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -33.5793 -163.3393 90.0297 -75.3528 50.0793 158.6707 -177.4775 57.5746 -46.1922 -90.0187 150.0234 29.7446 67.2957 -172.3624 -57.5864 -152.4512 -31.2038 87.0738 -63.0328 177.5553 58.9135 56.5882 -62.8238 178.5344 179.3655 59.9536 -58.6882 -67.6484 54.9441 173.4556 175.8633 -61.5442 56.9672 56.024 178.6165 -62.8721 -58.6026 63.4563 -177.525 -179.736 -57.6771 61.3416 59.7129 -178.2282 -59.2094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 444 A 724 459 2068.3008349137 26 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= 444 RedAO= T EigKep= 9.90D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Berny optimization. local minimum Step number 18 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00434 0.00687 0.00704 0.00848 0.01329 0.01888 0.02558 0.03178 0.04802 0.05210 0.05551 0.05567 0.05635 0.05721 0.06006 0.06028 0.06274 0.08387 0.09563 0.09931 0.10919 0.11620 0.12515 0.12829 0.13529 0.13870 0.14312 0.14648 0.15644 0.15975 0.16000 0.16003 0.16090 0.16275 0.18852 0.20306 0.21206 0.22004 0.22194 0.22834 0.23307 0.24688 0.25370 0.25640 0.26621 0.27451 0.28833 0.29582 0.29838 0.30264 0.31733 0.32050 0.34250 0.34552 0.34675 0.34725 0.34762 0.34785 0.34823 0.34828 0.34859 0.34940 0.35042 0.36435 0.38956 0.39793 0.43659 0.44866 0.50026 0.53104 0.55600 -4.08082156e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.44228 3.38679 3.40945 3.39064 3.66231 3.13500 3.00423 3.00248 2.61260 2.79173 2.79764 2.93725 2.06128 2.85612 2.05677 2.06027 2.85003 2.06110 2.06020 2.06214 2.06407 2.06698 2.06445 2.06399 2.06644 1.99905 2.10713 1.96561 1.72033 1.83292 1.80347 2.17476 2.19620 2.13878 1.91797 1.95353 1.85212 1.88094 1.96930 1.89109 1.96493 1.79630 1.87896 1.94950 1.96189 1.90367 1.87080 1.89450 1.86626 1.95324 1.96353 1.91180 1.90939 1.92499 1.94698 1.89909 1.86541 1.91651 1.95370 1.93603 1.88894 1.90161 1.88801 1.89403 1.93525 1.93478 1.90103 1.90462 1.89236 1.89488 -0.55538 -2.81656 1.61011 -1.38590 0.80133 2.68208 3.13462 0.94802 -0.84673 -1.56801 2.58222 0.49512 1.25746 -2.92413 -0.91454 -2.73737 -0.62460 1.43645 -1.10026 3.09652 1.03934 1.01059 -1.07582 -3.13299 -3.13655 1.06023 -0.99694 -1.16342 0.96469 3.04067 3.10877 -1.04630 1.02968 0.96221 3.09033 -1.11688 -1.03042 1.08794 -3.11143 -3.10565 -0.98729 1.09653 1.01619 3.13455 -1.06482 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 -0.00000 0.00000 0.00007 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00011 -0.00010 -0.00008 0.00016 0.00012 0.00010 -0.00013 -0.00012 -0.00009 -0.00007 -0.00004 -0.00004 -0.00011 -0.00010 -0.00011 0.00016 0.00018 0.00016 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00000 -0.00003 -0.00004 -0.00007 0.00000 0.00003 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00002 0.00010 0.00007 0.00009 -0.00001 0.00000 0.00001 -0.00008 -0.00009 -0.00008 0.00009 0.00009 0.00007 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00005 0.00005 0.00002 0.00005 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00003 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00003 0.00004 0.00002 -0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00015 0.00012 0.00011 -0.00021 -0.00021 -0.00017 0.00002 0.00006 0.00004 -0.00012 -0.00012 -0.00010 0.00018 0.00019 0.00019 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00002 3.44231 3.38681 3.40948 3.39065 3.66231 3.13503 3.00425 3.00248 2.61256 2.79170 2.79761 2.93725 2.06128 2.85613 2.05677 2.06027 2.85005 2.06110 2.06020 2.06214 2.06407 2.06698 2.06445 2.06398 2.06643 1.99904 2.10716 1.96563 1.72029 1.83293 1.80345 2.17476 2.19622 2.13882 1.91799 1.95350 1.85211 1.88094 1.96932 1.89110 1.96494 1.79630 1.87895 1.94950 1.96187 1.90369 1.87080 1.89451 1.86626 1.95324 1.96353 1.91179 1.90937 1.92498 1.94700 1.89907 1.86540 1.91654 1.95368 1.93602 1.88893 1.90161 1.88803 1.89405 1.93524 1.93476 1.90103 1.90462 1.89238 1.89490 -0.55539 -2.81658 1.61012 -1.38575 0.80146 2.68220 3.13441 0.94782 -0.84690 -1.56799 2.58227 0.49516 1.25734 -2.92425 -0.91464 -2.73719 -0.62441 1.43664 -1.10032 3.09647 1.03931 1.01053 -1.07587 -3.13303 -3.13659 1.06021 -0.99696 -1.16342 0.96468 3.04066 3.10877 -1.04631 1.02967 0.96220 3.09030 -1.11690 -1.03043 1.08791 -3.11145 -3.10568 -0.98734 1.09649 1.01618 3.13452 -1.06484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000635 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.902290e-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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8216 1.7922 1.8042 1.7942 1.938 1.659 1.5898 1.5888 1.3825 1.4773 1.4804 1.5543 1.0908 1.5114 1.0884 1.0902 1.5082 1.0907 1.0902 1.0912 1.0923 1.0938 1.0925 1.0922 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.5374 120.7296 112.6212 98.5674 105.0188 103.3312 124.6047 125.8328 122.5429 109.8916 111.9289 106.1186 107.7702 112.8328 108.3515 112.582 102.9203 107.6563 111.6982 112.4078 109.0725 107.189 108.5468 106.9287 111.9126 112.5021 109.5381 109.3999 110.2938 111.5535 108.8096 106.8801 109.8079 111.9388 110.9261 108.2284 108.9539 108.1752 108.5201 110.8818 110.8547 108.9208 109.1265 108.4241 108.5685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -31.821 -161.3768 92.2526 -79.4063 45.9129 153.6721 179.6003 54.3178 -48.5141 -89.8406 147.9502 28.3682 72.0472 -167.5401 -52.3993 -156.8398 -35.7872 82.3023 -63.0403 177.4172 59.55 57.9024 -61.6401 -179.5073 -179.7108 60.7467 -57.1205 -66.659 55.2729 174.2176 178.1197 -59.9484 58.9963 55.1308 177.0627 -63.9926 -59.0389 62.3343 -178.2717 -177.9408 -56.5677 62.8264 58.2231 179.5963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360027704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2725,-1.3447,1.51;-2.0817,-.9312,-1.6377;-1.4475,1.8634,-1.3538;-3.459,.6775,.3214;1.8994,1.7076,1.5827;1.8225,.1676,.4493;.3285,-.1552,-.1463;2.6519,.1159,-.8986;2.2741,-1.1471,1.2021;-.8309,.0885,.5456;2.3217,.8157,-2.1232;2.3614,-2.4479,.5637;-1.9255,.3941,-.4913;2.4434,2.3134,-2.0066;2.1443,-3.5005,1.6173;-.7478,.9325,1.2374;3.0328,.427,-2.8498;1.3223,.5208,-2.4468;1.6159,-2.5357,-.2283;3.3507,-2.5349,.1145;1.6974,2.7449,-1.3406;3.4335,2.6094,-1.6601;2.2923,2.745,-2.9968;2.8782,-3.4252,2.4201;1.1447,-3.4365,2.0471;2.2509,-4.4843,1.1602; 0.000000 3.276245 0.000000 4.303935 2.879637 0.000000 3.206683 2.884964 2.873732 0.000000 4.402582 5.760434 4.455216 5.600322 0.000000 3.604371 4.561272 4.101152 5.307535 1.913607 0.000000 2.592636 2.938592 2.947337 3.906028 2.987791 1.640395 0.000000 4.830731 4.904010 4.479558 6.256733 3.042478 1.583484 2.457158 0.000000 3.565444 5.204167 5.426394 6.080523 2.904220 1.580892 2.566581 2.480034 0.000000 1.783109 2.714977 2.671687 2.702626 3.339299 2.656242 1.371930 3.770409 3.405641 0.000000 5.548502 4.761985 3.987057 6.277817 3.835059 2.699417 2.970415 1.448610 3.861622 4.193985 0.000000 3.913787 5.185238 6.063910 6.610827 4.303434 2.672904 3.145318 2.965679 1.451603 4.077241 4.227452 0.000000 2.730413 1.759236 1.769478 1.758552 4.544906 3.870794 2.345437 4.603872 4.783204 1.538418 4.569344 5.250385 0.000000 6.289411 5.580304 3.970944 6.552409 3.680509 3.319797 3.745307 2.469845 4.722184 4.710038 1.507163 5.411300 5.006701 0.000000 4.041543 5.920756 7.106337 7.108625 5.213961 3.863059 4.195097 4.434554 2.393272 4.783478 5.714179 1.505074 6.014771 6.857326 0.000000 2.352770 3.676761 2.840802 2.873054 2.779829 2.795064 2.063017 4.097227 3.668499 1.094419 4.552887 4.641959 2.159903 4.755430 5.306665 0.000000 6.378299 5.428756 4.937033 7.229243 4.750938 3.523637 3.867929 2.012230 4.412595 5.154678 1.088402 4.513023 5.490680 2.148605 6.014097 5.590448 0.000000 5.086282 3.788158 3.266371 5.527054 4.240108 2.960143 2.595591 2.080608 4.123396 3.711813 1.091037 4.353839 3.793168 2.159594 5.776154 4.245961 1.759791 0.000000 3.575352 4.269953 5.477501 6.031673 4.622304 2.794647 2.707589 2.924637 2.099405 3.670431 3.914129 1.091202 4.603684 5.230740 2.148563 4.445652 4.202087 3.788208 0.000000 4.973719 5.928940 6.672586 7.532171 4.718086 3.122693 3.855466 2.922527 2.065845 4.955128 4.158421 1.089959 6.064943 5.369149 2.155413 5.484630 4.202522 4.473517 1.768358 0.000000 5.802715 5.280421 3.266158 5.798656 3.108502 3.140304 3.422060 2.831628 4.684585 4.123824 2.173459 5.570598 4.401435 1.089158 6.924859 3.988704 3.071324 2.512080 5.397067 5.720716 0.000000 6.916034 6.553862 4.947216 7.427298 3.699038 3.606530 4.424408 2.721832 4.862868 5.422589 2.160554 5.627631 5.915419 1.089898 7.052218 5.356371 2.517618 3.072122 5.641425 5.442390 1.770456 0.000000 7.053035 5.873086 4.178870 6.954262 4.711944 4.328862 4.515844 3.382950 5.725334 5.418416 2.118145 6.296646 5.440003 1.090714 7.766481 5.518632 2.437858 2.488037 6.000690 6.219178 1.759723 1.762792 0.000000 4.731288 6.876480 7.805310 7.835585 5.291907 4.231671 4.876511 4.858379 2.652949 5.442152 6.239877 2.160718 6.792521 7.260539 1.090323 5.791040 6.529561 6.455929 3.065762 2.516260 7.321665 7.305632 8.231496 0.000000 3.241460 5.501281 6.809873 6.410711 5.219782 4.000256 4.030424 4.854673 2.688992 4.310828 6.071034 2.158294 5.526577 7.154008 1.090017 4.829636 6.516988 5.990630 2.492204 3.068214 7.070445 7.452130 8.060332 1.773164 0.000000 4.732239 6.262936 7.764788 7.742809 6.216223 4.725438 4.913677 5.055800 3.337543 5.548521 6.235032 2.124903 6.630883 7.501611 1.089985 6.191957 6.388490 6.238980 2.475567 2.470457 7.669527 7.724836 8.339427 1.761416 1.763024 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8795,-2.2449,.5749;-2.2544,-.4216,-1.7744;-2.0488,1.8539,-.0217;-3.5338,-.4612,.8111;1.717,.9311,2.1729;1.7073,.2576,.3818;.2089,-.0303,-.2205;2.2997,1.1193,-.8073;2.4864,-1.1124,.2581;-.8442,-.4624,.5453;1.6614,2.2652,-1.4222;2.679,-1.8159,-.997;-2.1302,.0878,-.0951;1.5536,3.4539,-.502;2.8147,-3.2837,-.6934;-.7875,-.1214,1.5837;2.2966,2.4953,-2.2755;.6844,1.9686,-1.8065;1.8375,-1.6372,-1.6683;3.5812,-1.4233,-1.466;.8674,3.283,.3264;2.5252,3.7373,-.0975;1.1722,4.2973,-1.079;3.6487,-3.481,-.0194;1.903,-3.6872,-.2525;3.004,-3.8203,-1.6231; 0.4091649 0.2660288 0.2128701 -101.58440 -101.58257 -101.58154 -101.56611 -88.82090 -77.22005 -19.19436 -19.17143 -19.17128 -10.37659 -10.33413 -10.23357 -10.23192 -10.15904 -10.15882 -9.50004 -9.49815 -9.49723 -9.48194 -7.90987 -7.26530 -7.26340 -7.26248 -7.25425 -7.25409 -7.25237 -7.25220 -7.25137 -7.25134 -7.24656 -7.23653 -7.23629 -6.70088 -5.87421 -5.86649 -5.86624 -4.86371 -4.86273 -4.86074 -1.13788 -1.08709 -1.05878 -0.97735 -0.88131 -0.86143 -0.85782 -0.80065 -0.76726 -0.75166 -0.73627 -0.66178 -0.63947 -0.63514 -0.60202 -0.56181 -0.54644 -0.52845 -0.51873 -0.49468 -0.49251 -0.48384 -0.47362 -0.46761 -0.43972 -0.43172 -0.40648 -0.39910 -0.39325 -0.38407 -0.38063 -0.37531 -0.37273 -0.36375 -0.35610 -0.35092 -0.34901 -0.34484 -0.33958 -0.33293 -0.32986 -0.32465 -0.32201 -0.31693 -0.26626 -0.26326 -0.04509 -0.03216 -0.01517 0.00072 0.00897 0.01268 0.01647 0.01893 0.02676 0.03022 0.03384 0.04138 0.04477 0.04689 0.05288 0.05446 0.05937 0.06624 0.06967 0.07496 0.07682 0.07860 0.08367 0.08618 0.08935 0.09424 0.09899 0.10257 0.10496 0.10711 0.11127 0.11493 0.11582 0.11811 0.12346 0.13107 0.13205 0.13339 0.13630 0.14157 0.14221 0.14890 0.15355 0.16100 0.16316 0.16642 0.17134 0.17558 0.18108 0.18254 0.18593 0.19584 0.19869 0.20125 0.20343 0.20648 0.21434 0.21868 0.22187 0.22499 0.23591 0.23902 0.24167 0.24934 0.25162 0.25566 0.26184 0.26771 0.27682 0.27973 0.29426 0.29595 0.29937 0.30974 0.31379 0.31573 0.31723 0.32040 0.33829 0.34676 0.35458 0.35816 0.36251 0.36769 0.37581 0.38049 0.38934 0.39688 0.39723 0.40553 0.41163 0.41382 0.42149 0.42712 0.43412 0.44724 0.45168 0.45597 0.46575 0.47247 0.47882 0.48074 0.48285 0.48968 0.49877 0.50307 0.51698 0.52230 0.52694 0.52902 0.53953 0.54985 0.55983 0.56213 0.57197 0.57615 0.58682 0.60601 0.62830 0.63674 0.64198 0.64454 0.65574 0.65816 0.67906 0.68256 0.69517 0.70232 0.72514 0.72865 0.73412 0.74104 0.75165 0.76374 0.76865 0.78319 0.80389 0.81810 0.82514 0.83405 0.84464 0.84943 0.85298 0.85552 0.86552 0.87779 0.88099 0.88488 0.89152 0.89747 0.91568 0.91774 0.92412 0.93425 0.94349 0.94819 0.96164 0.96566 0.98190 0.99189 0.99641 1.00659 1.02385 1.02830 1.03748 1.05543 1.06526 1.08186 1.09713 1.10191 1.11877 1.14204 1.14663 1.16236 1.18913 1.19419 1.22187 1.22569 1.24034 1.24846 1.26393 1.28493 1.28775 1.29349 1.30245 1.31785 1.32301 1.35028 1.36844 1.42117 1.43999 1.46865 1.47172 1.48582 1.51278 1.52340 1.54714 1.54905 1.56644 1.57969 1.58202 1.59342 1.60522 1.61622 1.62613 1.63630 1.64398 1.65380 1.66403 1.67408 1.67922 1.68946 1.71294 1.73702 1.75803 1.76854 1.78389 1.78465 1.79571 1.80247 1.82315 1.83414 1.85110 1.85949 1.87757 1.88594 1.90404 1.93932 1.96963 1.99110 2.00565 2.03790 2.04099 2.05707 2.07504 2.11690 2.12545 2.13399 2.17843 2.20303 2.25492 2.26635 2.27599 2.28097 2.28399 2.30077 2.31641 2.32475 2.33502 2.34998 2.36233 2.39309 2.45004 2.46501 2.48113 2.48239 2.49299 2.51082 2.51122 2.52354 2.52932 2.55774 2.57147 2.58488 2.59873 2.60681 2.61016 2.63662 2.64895 2.65763 2.68314 2.70907 2.71639 2.76775 2.79218 2.81571 2.82553 2.85650 2.86556 2.87608 2.89087 2.90818 2.93420 2.95934 2.97045 2.98955 3.02013 3.04011 3.07118 3.08294 3.10234 3.11660 3.14243 3.25065 3.27874 3.29514 3.37389 3.42848 3.47567 3.79396 3.81318 3.81525 3.82628 3.82888 3.83668 3.85395 3.96398 4.00510 4.05531 4.23230 4.24986 5.02151 5.06097 5.09285 5.09606 5.12262 5.20412 5.46729 5.50762 5.54343 7.23840 8.00633 9.74946 9.77297 9.79295 9.86654 13.96280 13.98675 14.03224 17.37689 17.37890 17.50723 23.41435 23.70598 23.85476 23.86618 23.98521 23.98999 25.87083 25.90245 25.92417 25.93992 25.97924 26.01752 26.06486 26.17119 26.45195 26.50865 26.71159 26.85263 49.88395 49.89621 49.91707 163.35948 189.21362 215.74172 215.76880 215.79636 215.89504 1-A. 0.4506 0.6425 -5.0306 5.0914 -136.3396 -122.2862 -133.9205 -3.4461 -14.2678 -2.0765 -5.4908 8.5626 -3.0717 -3.4461 -14.2678 -2.0765 -6.0006 10.5797 -36.1489 22.0897 -18.2037 -28.1791 -10.8276 -2.9586 -29.9252 0.3786 -3731.6969 -2220.3590 -1077.2708 -36.5654 -116.4925 -15.3726 -36.1402 -57.0897 -14.3435 -967.3458 -805.1136 -554.4364 2.0592 -54.4680 -0.2693 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; 0.000000 3.383701 0.000000 4.390229 2.935178 0.000000 3.300648 2.943125 2.926086 0.000000 4.465914 5.873576 4.476450 5.660576 0.000000 3.668152 4.659535 4.104257 5.374849 1.938012 0.000000 2.635005 3.020130 2.967397 3.963124 3.029595 1.658969 0.000000 4.893208 4.966322 4.430553 6.293322 3.071148 1.589770 2.462792 0.000000 3.636632 5.307836 5.447320 6.179958 2.940930 1.588846 2.577342 2.493320 0.000000 1.821576 2.770328 2.701789 2.743241 3.398446 2.696044 1.382529 3.787368 3.455862 0.000000 5.569116 4.719780 3.871865 6.240592 3.917088 2.731244 2.948075 1.477321 3.886115 4.167165 0.000000 3.937002 5.217484 6.044960 6.665493 4.361624 2.691990 3.117213 2.994181 1.480448 4.077782 4.225669 0.000000 2.801576 1.792213 1.804204 1.794250 4.604071 3.913609 2.374660 4.610909 4.840744 1.554328 4.503172 5.252517 0.000000 6.348985 5.549126 3.845934 6.522230 3.808704 3.380878 3.759926 2.486285 4.784183 4.721964 1.511394 5.446735 4.960032 0.000000 4.162984 6.068744 7.180349 7.287196 5.266057 3.892491 4.235872 4.457359 2.405410 4.873925 5.724747 1.508173 6.125575 6.904677 0.000000 2.368799 3.719653 2.858318 2.881466 2.840675 2.830306 2.066777 4.112214 3.721674 1.090784 4.543518 4.656661 2.161793 4.790866 5.396345 0.000000 6.368332 5.345687 4.816989 7.174696 4.828669 3.533625 3.820729 2.021418 4.404629 5.106280 1.088398 4.470694 5.403630 2.164553 5.971110 5.567449 0.000000 5.024000 3.696442 3.139754 5.433850 4.261511 2.933752 2.506241 2.085224 4.081302 3.606118 1.090249 4.277970 3.667684 2.174677 5.731375 4.156957 1.774470 0.000000 3.471339 4.238619 5.409424 5.979373 4.632090 2.794580 2.620746 3.003948 2.099652 3.565539 3.944035 1.090688 4.518036 5.273016 2.166090 4.349880 4.218406 3.733514 0.000000 4.972594 5.860065 6.550866 7.517501 4.759390 3.089291 3.756220 2.864076 2.078516 4.899594 4.060901 1.090213 5.984363 5.317239 2.172947 5.458431 4.060470 4.306206 1.781432 0.000000 5.866652 5.286448 3.168016 5.784715 3.207110 3.181772 3.443601 2.823704 4.731423 4.145848 2.169679 5.596778 4.379118 1.091236 6.974501 4.027515 3.079409 2.514905 5.411379 5.664120 0.000000 7.008637 6.542466 4.842198 7.431826 3.860241 3.678631 4.453443 2.722309 4.943227 5.466436 2.157910 5.685446 5.897185 1.092259 7.108462 5.432595 2.517575 3.078905 5.708609 5.420692 1.777108 0.000000 7.076428 5.776936 4.011036 6.866434 4.837151 4.383042 4.509251 3.408854 5.777961 5.395024 2.124840 6.313728 5.343724 1.093799 7.798049 5.522727 2.471626 2.515139 6.025331 6.147375 1.769693 1.774372 0.000000 4.914270 7.034404 7.875704 8.060396 5.338530 4.234931 4.913800 4.817500 2.647529 5.564521 6.200368 2.154673 6.926003 7.265960 1.092460 5.924325 6.425176 6.371007 3.072673 2.516325 7.340012 7.315479 8.222802 0.000000 3.400555 5.749425 6.955910 6.655310 5.237799 4.030744 4.114074 4.899373 2.674227 4.442566 6.118646 2.154149 5.709388 7.230774 1.092214 4.933386 6.517029 5.992009 2.497241 3.077000 7.147132 7.529335 8.126996 1.779977 0.000000 4.803588 6.360685 7.809102 7.876830 6.273519 4.757517 4.931892 5.092267 3.359505 5.600002 6.242072 2.130704 6.699040 7.541329 1.093511 6.247230 6.343280 6.187327 2.507960 2.504593 7.710048 7.776864 8.358986 1.773232 1.774642 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8158,-2.3357,.5873;-2.2959,-.4638,-1.8116;-2.0516,1.8354,-.0034;-3.562,-.5229,.8446;1.7255,.9489,2.2296;1.7316,.2972,.4045;.2296,-.0514,-.2077;2.265,1.2106,-.7824;2.5659,-1.0446,.2375;-.8355,-.5148,.542;1.5133,2.2982,-1.4416;2.7081,-1.7373,-1.0632;-2.1409,.0358,-.0974;1.3624,3.5165,-.56;3.0291,-3.1808,-.7666;-.7968,-.1856,1.5812;2.1159,2.5113,-2.3226;.5521,1.8919,-1.7572;1.7734,-1.6334,-1.6156;3.5096,-1.2344,-1.6047;.7317,3.3163,.3077;2.3361,3.8724,-.2162;.8911,4.3087,-1.1488;3.9484,-3.2631,-.1822;2.2127,-3.6559,-.2183;3.1709,-3.7137,-1.7109; 0.3987255 0.2600121 0.2096212 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= 455 455 455 455 455 MxSgAt= 26 MxSgA2= 26. 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= 444 RedAO= T EigKep= 1.23D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 457 457 457 457 457 MxSgAt= 26 MxSgA2= 26. 1 1.77286577e-01 2.52766876e-01 -1.97917683e+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 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001108650 -0.011830634 0.012258335 -0.002409479 -0.013161902 -0.012948554 0.005469403 0.013980180 -0.007346195 -0.015656203 0.004283492 0.008334910 0.001035220 0.011584741 0.008671439 0.003576053 -0.001570226 -0.001034306 0.006606427 -0.001810250 -0.006562091 0.003679119 -0.005922874 0.003490567 0.000986359 0.002337404 0.005070154 -0.003885090 0.006385878 0.002943270 -0.001816659 0.003766765 -0.011977953 0.001378235 -0.011540026 -0.005651031 0.002829706 0.000722342 0.001566589 0.000120383 0.004553465 -0.000640699 -0.000700228 -0.002657943 0.002492140 -0.000193217 -0.001475963 -0.001556014 0.001231667 -0.001027159 0.000687232 -0.001281694 -0.001257662 0.002443461 -0.001317286 0.002896071 0.000147320 0.001226968 0.001632301 -0.000145703 -0.001149220 -0.000393140 0.001094825 0.001737887 -0.000517641 0.001091412 -0.000456506 0.000489046 -0.002205075 0.001362493 0.001437408 0.000844445 -0.001545323 0.001254976 0.000387117 0.000279635 -0.002158647 -0.001455593 0.015656203 0.005259716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3041.65834520175 -3041.65834597907 -0.000000777317 -3041.65834597753 0.000000001536 -3041.65834599279 -0.000000015258 -3041.65834599344 -0.000000000649 -3041.65834599347 -0.000000000029 -3041.65834599355 -0.000000000080 -3041.65834599356 -0.000000000013 -3041.65834599349 0.000000000064 -3041.65834599 9 3.034409515519e+03 -1.130192579276e+04 3.180926930197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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) PT18950.200S 2024-08-23T06:13:14.000 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.045385 -0.418527 -0.093893 -0.041315 -0.213134 -0.091585 -0.046466 -0.104848 -0.021098 -0.479967 -0.187631 -0.206074 0.828680 -0.480961 -0.624421 0.289078 0.191986 0.215102 0.209830 0.206277 0.175178 0.171798 0.176239 0.166567 0.163199 0.170601 -0.00000 -101.58696 -101.58506 -101.58496 -101.56719 -88.82427 -77.22272 -19.19485 -19.17121 -19.17056 -10.38469 -10.33940 -10.23618 -10.23431 -10.16166 -10.16164 -9.50159 -9.49973 -9.49966 -9.48207 -7.91234 -7.26701 -7.26513 -7.26507 -7.25583 -7.25570 -7.25392 -7.25391 -7.25390 -7.25375 -7.24682 -7.23673 -7.23648 -6.70256 -5.87691 -5.86897 -5.86867 -4.86558 -4.86440 -4.86242 -1.12940 -1.07881 -1.05038 -0.96414 -0.87268 -0.85775 -0.85439 -0.79662 -0.76676 -0.75089 -0.73425 -0.65852 -0.63714 -0.63472 -0.60039 -0.55788 -0.54160 -0.52344 -0.51370 -0.49108 -0.48824 -0.48050 -0.47053 -0.46314 -0.43558 -0.42956 -0.40521 -0.39786 -0.39433 -0.38483 -0.37899 -0.37393 -0.37110 -0.36257 -0.35797 -0.35021 -0.34966 -0.34681 -0.33990 -0.33432 -0.33204 -0.32643 -0.32447 -0.31951 -0.26651 -0.26270 -0.05964 -0.04467 -0.02524 -0.00307 0.00167 0.00941 0.01544 0.01837 0.02470 0.02687 0.02977 0.04055 0.04370 0.04524 0.05029 0.05206 0.05720 0.06634 0.06897 0.07374 0.07477 0.07864 0.08064 0.08370 0.08814 0.09335 0.09606 0.10020 0.10238 0.10512 0.10869 0.11325 0.11377 0.11596 0.12053 0.12757 0.12963 0.13095 0.13509 0.13755 0.13949 0.14592 0.15182 0.15934 0.16305 0.16477 0.16771 0.17380 0.17788 0.17913 0.18459 0.19228 0.19533 0.20116 0.20137 0.20415 0.21087 0.21805 0.22024 0.22404 0.23323 0.23723 0.23830 0.24807 0.25007 0.25318 0.26075 0.26346 0.27645 0.27846 0.28969 0.29644 0.29874 0.30798 0.31016 0.31349 0.31639 0.32048 0.33700 0.34609 0.35229 0.35627 0.36092 0.36856 0.37574 0.37847 0.38977 0.39853 0.40071 0.40463 0.40927 0.41372 0.41997 0.42339 0.43101 0.44599 0.44725 0.45534 0.46442 0.47541 0.48057 0.48211 0.48519 0.48646 0.49390 0.50556 0.51831 0.52226 0.52560 0.52910 0.53357 0.54963 0.55646 0.55808 0.56642 0.57243 0.58196 0.60517 0.62412 0.63357 0.63744 0.64529 0.65242 0.65771 0.67666 0.68053 0.69397 0.70007 0.71971 0.72728 0.73521 0.73569 0.75409 0.75928 0.76550 0.77883 0.80091 0.81963 0.82476 0.82809 0.84606 0.84830 0.85161 0.85295 0.86277 0.86906 0.87525 0.87667 0.88513 0.89134 0.90870 0.90977 0.91412 0.92599 0.93803 0.94284 0.95444 0.96151 0.97160 0.98201 0.99174 1.00478 1.01786 1.02799 1.03181 1.05021 1.05495 1.07602 1.08640 1.09403 1.10417 1.13299 1.14143 1.15724 1.18310 1.19309 1.20884 1.22302 1.23250 1.24682 1.25576 1.27882 1.28411 1.28679 1.29796 1.30627 1.32043 1.33788 1.36303 1.42008 1.43718 1.46403 1.46560 1.47990 1.50928 1.51765 1.54610 1.54715 1.56365 1.56683 1.57390 1.57703 1.59850 1.60583 1.62374 1.63441 1.63989 1.65235 1.65974 1.66521 1.67654 1.68181 1.71020 1.73055 1.75152 1.76035 1.77598 1.77957 1.77973 1.79528 1.81288 1.82549 1.83515 1.84878 1.86651 1.87946 1.89505 1.92150 1.96248 1.97546 1.99259 2.02490 2.04129 2.05666 2.07507 2.10849 2.11550 2.12371 2.17283 2.19004 2.25008 2.26287 2.27387 2.27700 2.28215 2.29621 2.31423 2.31841 2.33292 2.34181 2.35919 2.38517 2.44057 2.46253 2.47311 2.47832 2.48377 2.50051 2.50525 2.51925 2.52176 2.54163 2.56847 2.57562 2.59528 2.59738 2.60604 2.63889 2.64839 2.65394 2.68354 2.70136 2.71450 2.75872 2.78768 2.80861 2.81625 2.83608 2.84298 2.86580 2.87232 2.89320 2.91964 2.94659 2.96663 2.97055 2.99320 3.01069 3.05001 3.05618 3.07937 3.09182 3.12057 3.23380 3.26830 3.28165 3.34758 3.40584 3.46353 3.76720 3.81009 3.81288 3.82019 3.82262 3.83052 3.84769 3.93488 3.97162 4.04512 4.21405 4.23206 5.01976 5.05713 5.08982 5.09758 5.11839 5.20100 5.42507 5.46063 5.52534 7.22073 7.99401 9.73217 9.75715 9.78368 9.86048 13.94772 13.97723 14.03125 17.36834 17.37296 17.49945 23.39549 23.68795 23.84344 23.85576 23.97305 23.97870 25.86019 25.88020 25.91557 25.94742 25.95767 25.98957 26.06606 26.14192 26.43745 26.47408 26.66392 26.78033 49.88018 49.89375 49.91413 163.33955 189.19775 215.72190 215.75070 215.78553 215.88626 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.050342 -0.413253 -0.138571 -0.004660 -0.213114 -0.115607 -0.071263 -0.119816 -0.036044 -0.524089 -0.160155 -0.187173 0.872022 -0.501757 -0.606088 0.291584 0.195999 0.220893 0.214843 0.209587 0.175637 0.172849 0.180570 0.168138 0.165341 0.173786 -0.00000 1.05299189e-01 2.84096976e-01 -2.10919241e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2676 0.7221 -5.3610 5.4161 -137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073 -6.0356 8.5564 -2.5208 -4.3553 -14.7911 -2.4073 -6.7504 13.6545 -38.7323 21.0842 -20.7413 -30.2891 -10.7366 -3.2571 -31.4409 1.2394 -3798.8361 -2240.2414 -1124.2797 -43.6870 -124.8709 -19.2951 -40.8233 -60.9875 -15.7332 -987.8917 -821.5117 -564.8213 5.4821 -55.4663 -1.6652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3041.658346 1.457E-9 7.559E-6 -3.8928786,5.1468676,-1.253989,-6.2337053,-9.3089515,-4.4218507 C01 [X(C6H11Cl4O3P1S1)] 0.3187841 -0.9610464 -1.8749022 0.000000905 0.000006001 0.000008825 -0.000007041 0.000006388 0.000008033 0.000001095 0.000009332 0.000004920 0.000003132 0.000010195 0.000013336 0.000007759 0.000000865 0.000001920 -0.000001121 0.000003003 0.000007509 -0.000010796 0.000001175 0.000001909 -0.000000781 -0.000004323 -0.000021074 0.000015928 -0.000013249 -0.000009810 0.000005020 0.000008295 -0.000012485 0.000000124 -0.000013924 0.000004530 -0.000009395 0.000012693 -0.000001117 0.000009622 -0.000001036 0.000028416 0.000001402 0.000007927 -0.000008442 -0.000001141 -0.000014329 0.000000162 0.000007786 0.000003855 0.000007049 -0.000006147 -0.000002512 -0.000004949 -0.000005941 0.000001486 -0.000000123 -0.000003600 -0.000002274 -0.000001564 -0.000004437 -0.000005751 -0.000006425 0.000003586 -0.000002974 -0.000001525 0.000000353 -0.000006635 -0.000006904 -0.000002583 -0.000003766 -0.000001053 0.000000089 -0.000002529 -0.000006928 0.000001578 0.000001811 -0.000001325 -0.000005394 0.000000277 -0.000002885 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Chlorethoxyfos CONF74 water EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; Optimization Chlorethoxyfos CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8216 1.7922 1.8042 1.7942 1.938 1.659 1.5898 1.5888 1.3825 1.4773 1.4804 1.5543 1.0908 1.5114 1.0884 1.0902 1.5082 1.0907 1.0902 1.0912 1.0923 1.0938 1.0925 1.0922 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.5374 120.7296 112.6212 98.5674 105.0188 103.3312 124.6047 125.8328 122.5429 109.8916 111.9289 106.1186 107.7702 112.8328 108.3515 112.582 102.9203 107.6563 111.6982 112.4078 109.0725 107.189 108.5468 106.9287 111.9126 112.5021 109.5381 109.3999 110.2938 111.5535 108.8096 106.8801 109.8079 111.9388 110.9261 108.2284 108.9539 108.1752 108.5201 110.8818 110.8547 108.9208 109.1265 108.4241 108.5685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -31.821 -161.3768 92.2526 -79.4063 45.9129 153.6721 179.6003 54.3178 -48.5141 -89.8406 147.9502 28.3682 72.0472 -167.5401 -52.3993 -156.8398 -35.7872 82.3023 -63.0403 177.4172 59.55 57.9024 -61.6401 -179.5073 -179.7108 60.7467 -57.1205 -66.659 55.2729 174.2176 178.1197 -59.9484 58.9963 55.1308 177.0627 -63.9926 -59.0389 62.3343 -178.2717 -177.9408 -56.5677 62.8264 58.2231 179.5963 -61.0097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00178 0.00284 0.00298 0.00557 0.00786 0.00904 0.01511 0.02474 0.04253 0.04275 0.04404 0.04421 0.04437 0.04483 0.04912 0.05966 0.06241 0.07127 0.07840 0.08585 0.09208 0.09373 0.10699 0.11568 0.11632 0.12096 0.12282 0.12407 0.12565 0.12819 0.13165 0.13523 0.14185 0.14910 0.15932 0.16239 0.16434 0.16471 0.17159 0.17643 0.17963 0.18464 0.19885 0.23160 0.24262 0.24695 0.26095 0.27003 0.27442 0.27738 0.28348 0.28471 0.29501 0.31321 0.31684 0.32408 0.33536 0.33621 0.33636 0.33781 0.33804 0.33987 0.34095 0.34346 0.34496 0.34982 0.35284 0.38643 0.39275 0.41959 0.45377 Angle between quadratic step and forces= 75.59 degrees. 1 2 0.00097236 0.00000038 0.00000025 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.44228 3.38679 3.40945 3.39064 3.66231 3.13500 3.00423 3.00248 2.61260 2.79173 2.79764 2.93725 2.06128 2.85612 2.05677 2.06027 2.85003 2.06110 2.06020 2.06214 2.06407 2.06698 2.06445 2.06399 2.06644 1.99905 2.10713 1.96561 1.72033 1.83292 1.80347 2.17476 2.19620 2.13878 1.91797 1.95353 1.85212 1.88094 1.96930 1.89109 1.96493 1.79630 1.87896 1.94950 1.96189 1.90367 1.87080 1.89450 1.86626 1.95324 1.96353 1.91180 1.90939 1.92499 1.94698 1.89909 1.86541 1.91651 1.95370 1.93603 1.88894 1.90161 1.88801 1.89403 1.93525 1.93478 1.90103 1.90462 1.89236 1.89488 -0.55538 -2.81656 1.61011 -1.38590 0.80133 2.68208 3.13462 0.94802 -0.84673 -1.56801 2.58222 0.49512 1.25746 -2.92413 -0.91454 -2.73737 -0.62460 1.43645 -1.10026 3.09652 1.03934 1.01059 -1.07582 -3.13299 -3.13655 1.06023 -0.99694 -1.16342 0.96469 3.04067 3.10877 -1.04630 1.02968 0.96221 3.09033 -1.11688 -1.03042 1.08794 -3.11143 -3.10565 -0.98729 1.09653 1.01619 3.13455 -1.06482 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00002 -0.00000 0.00001 0.00005 0.00003 0.00001 -0.00004 -0.00005 -0.00006 -0.00008 0.00001 0.00003 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00005 0.00003 -0.00007 -0.00006 0.00004 0.00001 0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00008 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00010 -0.00005 0.00005 0.00008 0.00009 -0.00079 -0.00082 -0.00078 0.00087 0.00092 0.00082 -0.00063 -0.00063 -0.00060 0.00079 0.00081 0.00081 0.00010 0.00009 0.00009 0.00011 0.00011 0.00011 0.00018 0.00017 0.00017 -0.00011 -0.00011 -0.00009 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 0.00004 -0.00000 0.00001 -0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00001 0.00008 0.00003 0.00002 -0.00000 0.00001 0.00005 0.00003 0.00001 -0.00004 -0.00005 -0.00006 -0.00008 0.00001 0.00003 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00005 0.00003 -0.00007 -0.00006 0.00004 0.00001 0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00008 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00010 -0.00005 0.00005 0.00008 0.00009 -0.00079 -0.00082 -0.00078 0.00087 0.00092 0.00082 -0.00063 -0.00063 -0.00060 0.00079 0.00081 0.00081 0.00010 0.00009 0.00009 0.00011 0.00011 0.00011 0.00018 0.00017 0.00017 -0.00011 -0.00011 -0.00009 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 0.00004 -0.00000 0.00001 -0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00001 3.44236 3.38682 3.40948 3.39064 3.66232 3.13504 3.00426 3.00249 2.61256 2.79168 2.79758 2.93718 2.06129 2.85615 2.05677 2.06028 2.85007 2.06110 2.06021 2.06213 2.06407 2.06697 2.06445 2.06398 2.06642 1.99907 2.10718 1.96558 1.72030 1.83295 1.80343 2.17472 2.19622 2.13883 1.91800 1.95346 1.85206 1.88098 1.96931 1.89115 1.96499 1.79629 1.87894 1.94948 1.96184 1.90370 1.87082 1.89454 1.86625 1.95323 1.96351 1.91178 1.90935 1.92499 1.94698 1.89906 1.86549 1.91649 1.95368 1.93602 1.88893 1.90162 1.88801 1.89405 1.93523 1.93476 1.90104 1.90460 1.89238 1.89490 -0.55543 -2.81665 1.61006 -1.38585 0.80141 2.68217 3.13382 0.94721 -0.84751 -1.56714 2.58314 0.49594 1.25683 -2.92476 -0.91515 -2.73658 -0.62380 1.43725 -1.10016 3.09661 1.03944 1.01070 -1.07571 -3.13288 -3.13637 1.06040 -0.99677 -1.16353 0.96459 3.04058 3.10864 -1.04642 1.02957 0.96209 3.09021 -1.11698 -1.03038 1.08793 -3.11141 -3.10567 -0.98735 1.09649 1.01621 3.13453 -1.06481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003450 0.000972 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.104824e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2044.9590307860 26 26 26 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 -0.0365372836 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.383701 0.000000 4.390229 2.935178 0.000000 3.300648 2.943125 2.926086 0.000000 4.465914 5.873576 4.476450 5.660576 0.000000 3.668152 4.659535 4.104257 5.374849 1.938012 0.000000 2.635005 3.020130 2.967397 3.963124 3.029595 1.658969 0.000000 4.893208 4.966322 4.430553 6.293322 3.071148 1.589770 2.462792 0.000000 3.636632 5.307836 5.447320 6.179958 2.940930 1.588846 2.577342 2.493320 0.000000 1.821576 2.770328 2.701789 2.743241 3.398446 2.696044 1.382529 3.787368 3.455862 0.000000 5.569116 4.719780 3.871865 6.240592 3.917088 2.731244 2.948075 1.477321 3.886115 4.167165 0.000000 3.937002 5.217484 6.044960 6.665493 4.361624 2.691990 3.117213 2.994181 1.480448 4.077782 4.225669 0.000000 2.801576 1.792213 1.804204 1.794250 4.604071 3.913609 2.374660 4.610909 4.840744 1.554328 4.503172 5.252517 0.000000 6.348985 5.549126 3.845934 6.522230 3.808704 3.380878 3.759926 2.486285 4.784183 4.721964 1.511394 5.446735 4.960032 0.000000 4.162984 6.068744 7.180349 7.287196 5.266057 3.892491 4.235872 4.457359 2.405410 4.873925 5.724747 1.508173 6.125575 6.904677 0.000000 2.368799 3.719653 2.858318 2.881466 2.840675 2.830306 2.066777 4.112214 3.721674 1.090784 4.543518 4.656661 2.161793 4.790866 5.396345 0.000000 6.368332 5.345687 4.816989 7.174696 4.828669 3.533625 3.820729 2.021418 4.404629 5.106280 1.088398 4.470694 5.403630 2.164553 5.971110 5.567449 0.000000 5.024000 3.696442 3.139754 5.433850 4.261511 2.933752 2.506241 2.085224 4.081302 3.606118 1.090249 4.277970 3.667684 2.174677 5.731375 4.156957 1.774470 0.000000 3.471339 4.238619 5.409424 5.979373 4.632090 2.794580 2.620746 3.003948 2.099652 3.565539 3.944035 1.090688 4.518036 5.273016 2.166090 4.349880 4.218406 3.733514 0.000000 4.972594 5.860065 6.550866 7.517501 4.759390 3.089291 3.756220 2.864076 2.078516 4.899594 4.060901 1.090213 5.984363 5.317239 2.172947 5.458431 4.060470 4.306206 1.781432 0.000000 5.866652 5.286448 3.168016 5.784715 3.207110 3.181772 3.443601 2.823704 4.731423 4.145848 2.169679 5.596778 4.379118 1.091236 6.974501 4.027515 3.079409 2.514905 5.411379 5.664120 0.000000 7.008637 6.542466 4.842198 7.431826 3.860241 3.678631 4.453443 2.722309 4.943227 5.466436 2.157910 5.685446 5.897185 1.092259 7.108462 5.432595 2.517575 3.078905 5.708609 5.420692 1.777108 0.000000 7.076428 5.776936 4.011036 6.866434 4.837151 4.383042 4.509251 3.408854 5.777961 5.395024 2.124840 6.313728 5.343724 1.093799 7.798049 5.522727 2.471626 2.515139 6.025331 6.147375 1.769693 1.774372 0.000000 4.914270 7.034404 7.875704 8.060396 5.338530 4.234931 4.913800 4.817500 2.647529 5.564521 6.200368 2.154673 6.926003 7.265960 1.092460 5.924325 6.425176 6.371007 3.072673 2.516325 7.340012 7.315479 8.222802 0.000000 3.400555 5.749425 6.955910 6.655310 5.237799 4.030744 4.114074 4.899373 2.674227 4.442566 6.118646 2.154149 5.709388 7.230774 1.092214 4.933386 6.517029 5.992009 2.497241 3.077000 7.147132 7.529335 8.126996 1.779977 0.000000 4.803588 6.360685 7.809102 7.876830 6.273519 4.757517 4.931892 5.092267 3.359505 5.600002 6.242072 2.130704 6.699040 7.541329 1.093511 6.247230 6.343280 6.187327 2.507960 2.504593 7.710048 7.776864 8.358986 1.773232 1.774642 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8158,-2.3357,.5873;-2.2959,-.4638,-1.8116;-2.0516,1.8354,-.0034;-3.562,-.5229,.8446;1.7255,.9489,2.2296;1.7316,.2972,.4045;.2296,-.0514,-.2077;2.265,1.2106,-.7824;2.5659,-1.0446,.2375;-.8355,-.5148,.542;1.5133,2.2982,-1.4416;2.7081,-1.7373,-1.0632;-2.1409,.0358,-.0974;1.3624,3.5165,-.56;3.0291,-3.1808,-.7666;-.7968,-.1856,1.5812;2.1159,2.5113,-2.3226;.5521,1.8919,-1.7572;1.7734,-1.6334,-1.6156;3.5096,-1.2344,-1.6047;.7317,3.3163,.3077;2.3361,3.8724,-.2162;.8911,4.3087,-1.1488;3.9484,-3.2631,-.1822;2.2127,-3.6559,-.2183;3.1709,-3.7137,-1.7109; 0.3987255 0.2600121 0.2096212 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= 444 RedAO= T EigKep= 1.23D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 457 457 457 457 457 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65834599340 -3041.65834599 1 3.034409515148e+03 -1.130192579108e+04 3.180926928882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8008 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4928463941. 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= 98790 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.77D-14 1.23D-09 XBig12= 1.53D+02 2.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.77D-14 1.23D-09 XBig12= 2.95D+01 6.07D-01. 78 vectors produced by pass 2 Test12= 3.77D-14 1.23D-09 XBig12= 4.83D-01 8.02D-02. 78 vectors produced by pass 3 Test12= 3.77D-14 1.23D-09 XBig12= 2.90D-03 4.99D-03. 78 vectors produced by pass 4 Test12= 3.77D-14 1.23D-09 XBig12= 1.91D-05 4.77D-04. 68 vectors produced by pass 5 Test12= 3.77D-14 1.23D-09 XBig12= 5.29D-08 1.72D-05. 31 vectors produced by pass 6 Test12= 3.77D-14 1.23D-09 XBig12= 7.91D-11 8.81D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.23D-09 XBig12= 1.16D-13 4.14D-08. 1 vectors produced by pass 8 Test12= 3.77D-14 1.23D-09 XBig12= 1.85D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 493 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.721 4.104 251.999 -4.969 7.356 241.801 227.657 6.521 267.544 -8.431 12.270 271.788 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8605.100S 2024-08-23T06:31:32.000 -101.58696 -101.58506 -101.58496 -101.56719 -88.82427 -77.22272 -19.19485 -19.17121 -19.17056 -10.38469 -10.33940 -10.23618 -10.23431 -10.16166 -10.16164 -9.50159 -9.49973 -9.49966 -9.48207 -7.91234 -7.26701 -7.26513 -7.26507 -7.25583 -7.25570 -7.25392 -7.25391 -7.25390 -7.25375 -7.24682 -7.23673 -7.23648 -6.70256 -5.87691 -5.86897 -5.86867 -4.86558 -4.86440 -4.86242 -1.12940 -1.07881 -1.05038 -0.96414 -0.87268 -0.85775 -0.85439 -0.79662 -0.76676 -0.75089 -0.73425 -0.65852 -0.63714 -0.63472 -0.60039 -0.55788 -0.54160 -0.52344 -0.51370 -0.49108 -0.48824 -0.48050 -0.47053 -0.46314 -0.43558 -0.42956 -0.40521 -0.39786 -0.39433 -0.38483 -0.37899 -0.37393 -0.37110 -0.36257 -0.35797 -0.35021 -0.34966 -0.34681 -0.33990 -0.33432 -0.33204 -0.32643 -0.32447 -0.31951 -0.26651 -0.26270 -0.05964 -0.04467 -0.02524 -0.00307 0.00167 0.00941 0.01544 0.01837 0.02470 0.02687 0.02977 0.04055 0.04370 0.04524 0.05029 0.05206 0.05720 0.06634 0.06897 0.07374 0.07477 0.07864 0.08064 0.08370 0.08814 0.09335 0.09606 0.10020 0.10238 0.10512 0.10869 0.11325 0.11377 0.11596 0.12053 0.12757 0.12963 0.13095 0.13509 0.13755 0.13949 0.14592 0.15182 0.15934 0.16305 0.16477 0.16771 0.17380 0.17788 0.17913 0.18459 0.19228 0.19533 0.20116 0.20137 0.20415 0.21087 0.21805 0.22024 0.22404 0.23323 0.23723 0.23830 0.24807 0.25007 0.25318 0.26075 0.26346 0.27645 0.27846 0.28969 0.29644 0.29874 0.30798 0.31016 0.31349 0.31639 0.32048 0.33700 0.34609 0.35229 0.35627 0.36092 0.36856 0.37574 0.37847 0.38977 0.39853 0.40071 0.40463 0.40927 0.41372 0.41997 0.42339 0.43101 0.44599 0.44725 0.45534 0.46442 0.47541 0.48057 0.48211 0.48519 0.48646 0.49390 0.50556 0.51831 0.52226 0.52560 0.52910 0.53357 0.54963 0.55646 0.55808 0.56642 0.57243 0.58196 0.60517 0.62412 0.63357 0.63744 0.64529 0.65242 0.65771 0.67666 0.68053 0.69397 0.70007 0.71971 0.72728 0.73521 0.73569 0.75409 0.75928 0.76550 0.77883 0.80091 0.81963 0.82476 0.82809 0.84606 0.84830 0.85161 0.85295 0.86277 0.86906 0.87525 0.87667 0.88513 0.89134 0.90870 0.90977 0.91412 0.92599 0.93803 0.94284 0.95444 0.96151 0.97160 0.98201 0.99174 1.00478 1.01786 1.02799 1.03181 1.05021 1.05495 1.07602 1.08640 1.09403 1.10417 1.13299 1.14143 1.15724 1.18310 1.19309 1.20884 1.22302 1.23250 1.24682 1.25576 1.27882 1.28411 1.28679 1.29796 1.30627 1.32043 1.33788 1.36303 1.42008 1.43718 1.46403 1.46560 1.47990 1.50928 1.51765 1.54610 1.54715 1.56365 1.56683 1.57390 1.57703 1.59850 1.60583 1.62374 1.63441 1.63989 1.65235 1.65974 1.66521 1.67654 1.68181 1.71020 1.73055 1.75152 1.76035 1.77598 1.77957 1.77973 1.79528 1.81288 1.82549 1.83515 1.84878 1.86651 1.87946 1.89505 1.92150 1.96248 1.97546 1.99259 2.02490 2.04129 2.05666 2.07507 2.10849 2.11550 2.12371 2.17283 2.19004 2.25008 2.26287 2.27387 2.27700 2.28215 2.29621 2.31423 2.31841 2.33292 2.34181 2.35919 2.38517 2.44057 2.46253 2.47311 2.47832 2.48377 2.50051 2.50525 2.51925 2.52176 2.54163 2.56847 2.57562 2.59528 2.59738 2.60604 2.63889 2.64839 2.65394 2.68354 2.70136 2.71450 2.75872 2.78768 2.80861 2.81625 2.83608 2.84298 2.86580 2.87232 2.89320 2.91964 2.94659 2.96663 2.97055 2.99320 3.01069 3.05001 3.05618 3.07937 3.09182 3.12057 3.23380 3.26830 3.28165 3.34758 3.40584 3.46353 3.76720 3.81009 3.81288 3.82019 3.82262 3.83052 3.84769 3.93488 3.97162 4.04512 4.21405 4.23206 5.01976 5.05713 5.08982 5.09758 5.11839 5.20100 5.42507 5.46063 5.52534 7.22073 7.99401 9.73217 9.75715 9.78368 9.86048 13.94772 13.97723 14.03125 17.36834 17.37296 17.49945 23.39549 23.68795 23.84344 23.85576 23.97305 23.97870 25.86019 25.88020 25.91557 25.94742 25.95767 25.98957 26.06606 26.14192 26.43745 26.47408 26.66392 26.78033 49.88018 49.89375 49.91413 163.33955 189.19775 215.72190 215.75070 215.78553 215.88626 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.050342 -0.413253 -0.138571 -0.004660 -0.213114 -0.115607 -0.071263 -0.119816 -0.036044 -0.524089 -0.160155 -0.187173 0.872022 -0.501757 -0.606088 0.291584 0.195999 0.220893 0.214843 0.209587 0.175637 0.172849 0.180570 0.168138 0.165341 0.173786 -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 Cl Cl Cl Cl S P O O O C C C C C C 0.050342 -0.413253 -0.138571 -0.004660 -0.213114 -0.115607 -0.071263 -0.119816 -0.036044 -0.232505 0.256737 0.237256 0.872022 0.027299 -0.098823 -0.00000 1.05299144e-01 2.84096943e-01 -2.10919236e+00 2.22720798e+02 4.10416478e+00 2.51998631e+02 -4.96894741e+00 7.35593306e+00 2.41800779e+02 -15.6532 -8.4995 0.0021 0.0026 0.0034 6.6557 21.9057 33.8406 43.7329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3675 33.6709 43.5426 48.4990 68.1516 69.9430 91.4266 112.8317 120.1807 160.2932 167.3998 169.3524 206.2360 219.8506 240.3505 266.6759 272.3405 274.3366 309.5084 322.8501 329.5573 347.9462 389.4768 403.5126 423.2887 460.6128 496.9300 597.9250 619.4081 688.6692 724.1256 761.4027 772.5282 786.4123 825.6028 826.2775 844.3273 939.9504 959.0646 999.1754 1011.3936 1021.9866 1106.4193 1111.1660 1118.5574 1168.5924 1179.2896 1304.0604 1311.8951 1315.1960 1372.2167 1393.7516 1398.2853 1416.1442 1416.9896 1463.5337 1473.7976 1479.1158 1484.3345 1503.2967 1508.4478 3035.8131 3038.4873 3072.5564 3085.8763 3095.6930 3105.0330 3106.5027 3106.9460 3113.7273 3134.7411 3148.1813 8.8403 3.7916 4.3079 7.6316 4.1914 3.1400 3.1714 12.5378 3.9524 7.2769 4.1453 17.2370 4.0761 4.1056 9.6075 1.8707 1.4822 4.5345 10.4039 3.8620 6.4992 8.4142 10.7729 5.2689 9.9146 7.8444 5.6676 7.2700 9.4000 10.4029 13.6572 6.6642 4.3951 7.1111 1.1071 1.1184 12.1341 3.4993 7.4349 2.2880 4.8171 6.1429 5.6680 2.1536 2.0997 1.5281 1.5735 1.1058 1.1206 1.0926 1.1843 1.2064 1.2036 1.2955 1.2601 1.0374 1.0410 1.0613 1.0604 1.0850 1.0836 1.0348 1.0358 1.0582 1.0635 1.0876 1.1042 1.1015 1.0972 1.1036 1.1113 1.1096 0.0009 0.0025 0.0048 0.0106 0.0115 0.0091 0.0156 0.0940 0.0336 0.1102 0.0684 0.2913 0.1021 0.1169 0.3270 0.0784 0.0648 0.2011 0.5872 0.2372 0.4159 0.6002 0.9628 0.5055 1.0466 0.9806 0.8246 1.5314 2.1249 2.9069 4.2193 2.2763 1.5454 2.5911 0.4446 0.4499 5.0966 1.8215 4.0292 1.3459 2.9032 3.7802 4.0881 1.5666 1.5479 1.2295 1.2893 1.1079 1.1363 1.1135 1.3139 1.3808 1.3865 1.5307 1.4907 1.3092 1.3322 1.3680 1.3766 1.4447 1.4527 5.6191 5.6342 5.8862 5.9669 6.1408 6.2725 6.2627 6.2405 6.3043 6.4343 6.4792 1.9898 1.2904 0.8319 1.2451 2.6554 4.8788 4.4883 2.2582 1.3915 0.9508 2.9003 1.4483 2.4734 6.1962 1.0313 5.5649 1.4624 0.9344 9.6873 6.2303 2.0385 38.2014 3.4421 8.2947 76.4188 10.4495 53.3919 127.8129 68.5059 446.3264 171.6267 306.4560 132.9121 72.0644 15.6996 5.5325 423.7731 408.6500 801.7427 143.3515 375.1278 151.8237 356.5869 78.6573 21.8867 13.1831 12.2869 2.8781 18.7693 9.9456 12.3547 2.2269 2.6710 19.7151 31.5584 14.0085 15.4418 2.9521 1.3565 9.3173 14.7223 17.5551 12.3418 25.1743 17.9177 30.5542 15.0348 29.1213 45.8396 14.5077 45.2829 31.3152 -0.07 -0.11 -0.17 -0.05 0.17 0.00 0.11 -0.01 0.21 0.01 -0.02 0.02 -0.12 0.10 -0.06 -0.03 0.00 -0.02 0.01 -0.11 -0.04 -0.04 -0.04 -0.06 0.05 0.04 0.08 0.01 -0.11 -0.04 -0.07 -0.08 -0.10 0.14 -0.02 0.12 0.01 0.00 0.04 0.03 -0.00 -0.19 0.16 0.00 0.21 0.05 -0.18 -0.02 -0.12 -0.17 -0.16 -0.10 -0.08 0.00 0.17 -0.07 0.06 0.15 -0.03 0.14 0.10 0.09 -0.12 0.07 0.01 -0.30 0.00 -0.04 -0.22 0.13 0.05 0.26 0.14 0.01 0.19 0.22 -0.04 0.24 -0.06 0.00 0.04 -0.06 -0.03 0.02 0.03 0.02 -0.06 -0.02 0.09 0.04 -0.03 -0.05 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 -0.03 0.00 -0.00 0.00 -0.01 0.02 0.06 0.02 -0.03 -0.02 0.02 -0.00 0.02 -0.02 0.03 0.37 0.09 -0.07 -0.02 0.02 -0.01 0.00 -0.01 0.02 -0.00 0.01 0.02 -0.00 -0.16 0.03 -0.08 0.19 -0.08 0.02 -0.02 0.03 0.02 -0.03 0.03 0.02 -0.00 0.04 0.42 0.27 -0.13 0.50 -0.09 -0.03 0.42 0.13 -0.09 -0.05 -0.05 0.00 -0.05 -0.07 0.02 0.12 -0.01 -0.08 0.03 0.09 0.06 -0.08 -0.02 0.00 0.00 0.00 -0.00 0.03 -0.10 -0.03 -0.04 0.05 0.02 0.10 0.06 -0.01 0.02 -0.05 -0.02 -0.07 0.04 0.05 0.19 0.09 -0.02 0.03 -0.01 -0.01 -0.05 0.04 0.06 -0.16 0.01 -0.04 0.04 -0.04 -0.02 -0.11 0.06 0.03 -0.08 0.04 0.08 0.31 0.31 -0.19 0.39 -0.04 0.16 -0.01 0.03 0.09 -0.04 0.05 0.02 -0.09 0.03 0.09 -0.29 -0.21 0.13 -0.36 0.15 -0.21 -0.09 0.03 -0.04 -0.09 -0.00 0.17 0.18 0.08 -0.02 0.05 0.02 0.08 -0.07 0.02 -0.15 0.08 -0.03 0.01 0.02 -0.03 0.02 0.01 -0.08 0.08 -0.08 -0.01 -0.01 0.06 0.00 -0.03 -0.02 -0.01 0.09 -0.19 -0.11 -0.05 0.07 0.07 -0.07 0.03 0.02 0.01 -0.26 -0.07 -0.12 0.01 0.04 -0.14 -0.03 0.04 0.07 -0.25 -0.12 -0.09 -0.17 -0.21 0.01 0.10 0.13 -0.09 0.11 0.07 -0.01 -0.17 -0.08 -0.06 -0.27 0.05 -0.22 -0.39 -0.16 -0.14 -0.01 -0.03 -0.11 -0.02 0.04 -0.19 0.03 0.09 -0.17 -0.04 -0.03 0.10 0.05 -0.00 -0.01 0.03 -0.02 0.03 -0.04 -0.02 -0.06 0.00 0.04 -0.08 -0.02 0.01 -0.07 -0.01 -0.08 -0.02 -0.09 0.01 -0.10 0.04 0.05 -0.07 -0.01 -0.03 0.02 -0.08 0.14 0.09 -0.04 -0.07 -0.02 0.00 -0.02 -0.00 0.20 0.10 0.19 0.01 -0.03 0.10 0.01 0.01 0.00 -0.19 0.13 0.01 -0.17 0.27 0.21 -0.09 -0.14 0.05 -0.10 -0.10 -0.13 0.27 0.14 0.25 0.29 -0.06 0.10 0.25 0.21 0.29 0.06 0.05 0.03 0.07 0.00 0.21 -0.05 -0.12 0.14 -0.01 0.01 0.06 0.01 -0.01 0.01 -0.05 -0.01 0.03 -0.03 -0.05 -0.01 -0.05 0.02 0.01 -0.02 -0.01 0.02 -0.02 0.00 0.01 0.02 -0.05 0.01 -0.03 -0.02 0.03 -0.02 0.01 0.02 0.08 -0.03 -0.03 0.11 0.11 -0.03 -0.02 -0.01 0.01 0.26 0.04 -0.11 -0.02 0.06 -0.15 -0.02 0.02 0.02 0.05 -0.15 -0.08 0.02 0.04 0.05 0.20 0.24 -0.15 0.23 0.12 0.15 0.27 0.16 -0.07 0.31 -0.04 -0.18 0.32 0.06 -0.13 -0.12 -0.07 -0.02 -0.14 0.04 -0.34 0.09 0.17 -0.20 -0.01 0.05 0.05 -0.03 0.05 -0.01 -0.09 0.03 0.02 0.00 -0.03 0.00 0.01 -0.01 -0.06 0.01 -0.02 -0.06 -0.00 0.01 -0.05 0.03 -0.04 -0.06 0.01 -0.03 -0.01 -0.00 0.05 -0.02 0.06 0.02 0.00 0.22 -0.02 0.02 -0.02 0.03 -0.00 -0.08 -0.09 0.13 0.04 -0.05 0.08 0.02 0.08 -0.03 0.14 0.14 0.09 0.10 0.01 -0.13 0.35 0.06 -0.18 0.38 -0.08 0.20 -0.19 -0.20 0.02 -0.13 -0.10 0.29 -0.02 -0.04 0.16 -0.11 -0.12 0.30 -0.13 0.00 -0.12 0.23 -0.06 0.11 -0.14 -0.07 -0.23 -0.01 -0.09 0.03 -0.05 -0.02 -0.07 -0.10 0.04 -0.02 0.37 0.21 0.00 0.03 0.01 0.07 -0.03 0.03 0.19 -0.08 -0.11 -0.07 -0.02 -0.02 0.09 -0.07 -0.05 0.07 -0.09 -0.03 0.06 0.12 0.08 0.05 -0.05 -0.02 0.01 0.05 -0.07 0.13 0.03 0.04 -0.03 -0.14 -0.17 0.11 -0.16 -0.02 0.02 -0.13 0.03 0.13 0.21 0.16 -0.07 0.22 0.09 0.21 0.07 -0.05 0.15 0.10 -0.17 0.11 0.10 0.01 0.19 -0.08 -0.05 0.12 -0.08 0.01 -0.22 0.17 0.13 -0.06 0.00 -0.03 0.03 0.03 -0.00 0.01 0.08 -0.02 0.03 0.00 0.01 -0.01 -0.09 0.17 -0.06 -0.02 -0.00 0.00 -0.00 -0.03 -0.01 0.04 -0.09 -0.04 -0.06 -0.04 0.05 0.01 -0.03 0.01 0.14 -0.00 0.00 -0.10 0.04 -0.01 0.02 -0.02 0.01 -0.07 -0.13 0.14 -0.03 0.03 -0.15 0.02 -0.03 0.00 0.30 0.15 0.14 0.21 0.01 -0.23 -0.14 0.05 0.06 -0.15 0.11 -0.02 -0.29 -0.22 -0.05 -0.16 -0.18 0.43 0.08 -0.04 0.12 0.02 0.01 -0.23 0.03 -0.05 -0.13 -0.09 0.12 -0.21 0.29 0.03 -0.02 0.00 -0.03 0.03 0.12 -0.00 0.04 -0.10 0.10 -0.06 -0.02 -0.02 -0.02 -0.08 -0.01 -0.02 -0.10 0.14 0.01 -0.09 -0.06 -0.06 -0.20 -0.09 0.02 -0.03 0.01 0.03 -0.16 -0.04 0.03 0.06 -0.02 0.02 -0.02 -0.01 0.02 -0.00 -0.04 0.05 0.02 -0.03 0.02 -0.05 -0.01 0.03 -0.28 -0.06 -0.05 -0.21 -0.02 0.16 0.16 -0.00 -0.16 0.16 0.01 0.20 0.15 -0.02 0.16 0.06 -0.04 -0.12 -0.10 -0.04 0.13 -0.16 -0.02 0.31 -0.13 -0.12 -0.28 0.36 0.04 0.02 0.01 0.03 -0.02 0.06 0.06 -0.03 -0.07 0.05 -0.07 0.13 -0.03 0.07 -0.08 0.07 -0.02 0.02 -0.04 0.02 0.03 -0.01 -0.01 -0.03 -0.07 -0.02 -0.01 -0.06 0.06 0.02 0.04 -0.02 -0.21 -0.11 0.10 -0.02 -0.02 0.02 0.03 0.04 -0.02 0.02 -0.07 0.08 0.01 -0.04 -0.08 0.02 0.04 -0.02 -0.45 -0.16 -0.07 -0.29 -0.13 0.37 -0.03 -0.01 0.05 -0.04 0.01 0.03 0.29 -0.02 0.28 0.12 -0.03 -0.24 -0.17 -0.11 0.17 0.04 -0.07 -0.12 0.04 -0.08 -0.08 -0.03 0.03 -0.12 -0.11 0.01 -0.22 0.46 -0.18 0.19 -0.14 0.06 0.05 -0.01 0.12 0.12 -0.16 -0.11 -0.04 -0.06 0.01 -0.09 -0.07 0.07 0.01 -0.03 0.01 -0.08 -0.07 0.01 -0.10 0.01 0.03 0.10 0.08 0.07 -0.09 0.04 -0.04 -0.05 0.04 0.05 0.15 -0.01 0.02 -0.03 0.02 -0.02 0.07 0.13 -0.09 0.13 0.20 0.12 -0.00 0.11 0.11 -0.23 0.09 -0.07 -0.14 0.09 -0.07 -0.01 -0.17 -0.01 -0.16 -0.05 -0.06 0.16 0.14 0.09 -0.05 -0.07 0.04 0.23 -0.06 -0.00 -0.03 0.19 -0.07 0.13 0.08 0.01 -0.04 -0.04 -0.03 0.04 -0.09 0.02 0.03 -0.11 0.08 -0.05 -0.06 -0.01 0.01 0.07 -0.01 0.01 0.05 -0.02 0.03 0.03 -0.07 -0.06 0.23 0.08 -0.00 0.01 0.00 0.01 -0.01 -0.08 -0.01 0.04 0.03 -0.01 -0.02 0.01 0.02 0.04 -0.11 0.03 -0.02 0.02 -0.01 0.01 -0.00 0.02 -0.07 -0.06 -0.04 -0.03 -0.08 0.04 -0.03 0.06 0.12 -0.02 -0.02 -0.13 0.07 -0.13 0.05 0.06 -0.15 0.01 0.03 -0.08 0.09 0.23 -0.07 -0.42 0.15 0.19 0.39 -0.53 -0.09 -0.03 -0.04 0.04 -0.01 -0.03 -0.09 0.04 -0.02 -0.00 0.08 -0.05 0.02 -0.06 -0.02 0.09 -0.05 0.06 -0.03 -0.01 0.05 0.00 -0.05 0.15 0.11 0.13 -0.01 -0.09 -0.02 0.03 0.03 -0.03 0.02 0.02 0.11 0.02 -0.11 -0.03 0.00 0.00 0.00 -0.05 0.11 -0.02 0.03 -0.12 -0.06 0.06 0.04 -0.03 -0.07 -0.01 0.04 0.03 -0.08 0.21 0.03 -0.11 -0.04 0.03 -0.10 -0.00 0.25 0.07 0.19 -0.05 0.44 -0.35 -0.44 -0.12 -0.01 -0.01 -0.13 -0.00 0.00 -0.18 -0.16 0.12 -0.06 -0.09 -0.15 0.22 -0.05 -0.06 -0.16 0.06 0.19 0.03 0.08 0.06 -0.18 -0.09 -0.03 -0.08 0.03 0.00 0.06 -0.02 -0.00 0.15 -0.02 0.03 -0.08 -0.13 -0.02 0.06 0.03 0.00 0.14 -0.01 -0.05 -0.09 -0.04 -0.02 0.10 0.02 0.02 0.04 -0.00 0.04 -0.17 0.07 -0.03 0.11 0.05 0.01 0.16 -0.01 -0.14 -0.04 -0.10 -0.07 -0.09 0.03 -0.03 0.09 0.03 -0.03 0.10 0.01 0.31 -0.30 0.23 0.10 -0.09 -0.17 -0.22 -0.17 0.28 0.03 0.12 -0.04 0.02 0.18 0.18 -0.15 0.04 0.07 -0.00 -0.04 0.02 0.00 -0.01 -0.04 -0.04 -0.02 0.03 0.01 0.06 0.01 0.01 -0.02 0.01 0.01 0.03 -0.01 0.02 -0.03 -0.03 0.05 -0.02 -0.03 0.01 0.04 0.00 0.02 -0.02 -0.03 0.04 -0.03 -0.02 -0.09 0.06 0.00 0.01 -0.02 -0.02 0.02 -0.07 0.03 -0.03 0.08 0.04 0.02 -0.02 -0.04 0.02 0.00 -0.03 0.04 -0.04 -0.01 -0.13 0.02 0.06 -0.14 0.06 -0.07 0.31 -0.22 0.20 0.04 0.14 -0.23 -0.32 -0.16 0.18 -0.22 0.20 0.36 -0.15 -0.04 -0.25 0.38 0.13 0.08 0.00 0.02 -0.01 -0.03 -0.01 0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.03 0.01 0.01 0.04 -0.01 0.02 0.03 -0.01 0.03 -0.02 0.00 -0.00 0.08 0.02 -0.03 0.02 0.01 0.02 -0.05 -0.02 0.00 -0.06 -0.04 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.02 -0.07 -0.04 -0.02 -0.06 -0.02 0.04 -0.11 -0.06 0.06 -0.11 -0.05 -0.12 -0.25 0.12 -0.16 0.00 -0.24 0.23 0.34 0.12 -0.11 -0.21 0.07 0.34 -0.13 -0.19 -0.36 0.46 0.07 0.00 -0.01 0.03 0.02 -0.01 -0.12 -0.11 -0.05 -0.01 0.16 0.10 0.11 -0.01 0.05 -0.02 0.01 -0.02 0.00 0.01 0.03 -0.02 -0.11 -0.04 0.01 0.01 -0.05 -0.03 0.08 0.02 0.02 -0.11 -0.09 -0.01 0.01 0.00 0.02 0.07 0.03 -0.00 -0.10 -0.01 0.02 -0.01 -0.00 0.01 -0.02 0.02 0.06 -0.13 -0.13 -0.05 -0.02 -0.11 -0.01 0.08 0.02 0.04 0.04 0.01 0.05 0.11 -0.36 0.20 -0.22 0.00 -0.32 0.31 0.47 0.19 -0.16 0.08 -0.06 -0.16 0.06 0.02 0.08 -0.17 0.04 -0.06 0.04 -0.16 0.01 -0.07 -0.04 0.20 -0.07 0.26 -0.02 0.09 -0.03 -0.19 0.04 -0.07 -0.01 -0.02 0.03 -0.03 0.04 -0.16 -0.10 -0.09 -0.02 -0.10 -0.07 -0.05 0.21 0.08 -0.04 -0.01 0.02 0.13 -0.06 -0.04 0.04 0.19 0.08 0.10 0.05 -0.03 0.09 -0.01 -0.01 -0.01 -0.06 0.19 -0.08 -0.00 0.13 0.16 0.02 0.03 0.19 -0.18 -0.04 0.06 0.20 -0.06 0.10 0.23 0.12 -0.02 0.07 -0.05 0.26 -0.14 -0.25 0.01 0.06 0.04 -0.13 -0.15 0.04 -0.14 -0.12 -0.06 0.20 -0.19 -0.01 0.07 -0.01 0.01 0.01 -0.05 0.01 -0.08 0.01 -0.03 0.01 0.04 -0.02 -0.04 0.04 0.04 0.04 -0.01 0.02 0.03 0.04 -0.09 -0.04 -0.14 0.10 0.01 0.14 -0.00 0.02 0.02 0.02 0.13 -0.08 -0.01 -0.08 0.16 -0.01 -0.03 -0.01 -0.02 0.08 -0.01 0.03 -0.15 -0.13 -0.04 0.03 0.01 0.12 0.17 -0.00 0.03 0.20 -0.20 -0.05 -0.06 0.24 -0.06 -0.07 0.09 0.10 -0.03 0.05 -0.04 0.22 -0.11 -0.22 0.02 0.06 0.01 -0.29 -0.12 0.02 -0.37 -0.34 0.11 0.16 -0.29 0.01 -0.07 0.01 -0.05 -0.08 -0.10 -0.02 0.09 0.07 0.15 0.03 -0.04 -0.06 0.06 0.07 -0.01 -0.02 0.06 -0.07 0.10 0.25 -0.14 -0.07 -0.04 0.02 0.02 -0.17 -0.08 -0.00 0.08 0.09 0.06 -0.06 0.07 -0.09 -0.15 0.01 0.03 -0.07 0.00 0.01 -0.01 0.03 -0.09 0.00 -0.25 -0.08 0.11 0.26 0.08 0.06 0.11 0.16 -0.26 0.10 -0.10 -0.19 0.11 -0.15 -0.13 0.21 -0.15 0.10 -0.02 0.24 -0.19 -0.31 -0.10 0.09 0.03 -0.05 0.00 0.02 0.01 0.06 -0.00 -0.20 0.06 -0.08 -0.15 0.05 -0.05 0.05 0.04 -0.04 -0.10 -0.02 0.03 0.06 -0.06 -0.08 -0.04 0.05 0.18 0.18 -0.04 0.05 0.22 0.12 0.17 0.09 -0.14 -0.22 -0.07 -0.01 0.12 -0.01 0.05 -0.12 0.00 -0.06 0.03 -0.04 -0.01 0.09 -0.05 0.04 0.01 -0.05 0.02 0.02 -0.05 -0.01 0.07 -0.13 0.08 -0.33 0.03 -0.19 -0.14 -0.12 0.18 0.12 -0.04 -0.16 0.12 -0.01 0.15 -0.11 -0.02 -0.06 0.06 -0.32 0.16 0.25 0.12 0.07 0.10 -0.10 -0.15 0.07 -0.00 0.11 -0.15 -0.07 -0.03 0.01 -0.17 0.05 0.06 -0.09 -0.15 0.08 0.27 0.03 -0.15 -0.12 0.16 0.01 -0.00 0.03 0.01 0.11 -0.03 -0.07 0.11 -0.07 0.13 0.14 0.04 0.06 0.11 0.01 -0.08 0.01 -0.11 -0.05 -0.06 -0.05 0.03 -0.08 0.08 -0.15 0.05 -0.07 0.04 -0.12 0.03 0.03 -0.14 -0.08 -0.10 -0.06 -0.09 -0.17 -0.06 -0.13 -0.05 -0.17 0.09 0.01 -0.09 0.11 0.01 -0.12 0.02 0.03 -0.17 0.01 0.09 -0.32 0.08 0.15 0.03 0.16 0.05 -0.27 -0.12 0.04 -0.28 -0.19 0.03 0.08 -0.20 -0.00 0.03 -0.00 0.01 0.03 0.09 -0.02 -0.06 -0.01 0.03 0.03 -0.05 0.03 0.07 0.13 -0.11 0.07 0.03 -0.00 -0.07 -0.16 -0.09 0.12 0.10 -0.02 0.10 -0.10 0.03 -0.01 -0.06 -0.01 -0.04 -0.14 0.05 -0.11 -0.02 0.03 -0.01 0.02 0.08 -0.18 0.02 0.04 -0.16 -0.06 0.13 0.03 -0.08 0.07 -0.06 -0.09 0.00 -0.03 -0.20 0.08 -0.14 -0.08 0.08 -0.16 -0.02 0.23 -0.39 0.09 0.15 -0.32 -0.03 -0.00 0.00 0.33 0.07 -0.24 -0.12 0.05 -0.21 -0.10 -0.00 -0.05 -0.13 0.02 0.06 -0.02 0.02 -0.02 -0.05 0.01 0.08 0.01 -0.14 -0.05 0.08 -0.03 0.07 0.21 0.16 0.03 0.08 0.21 -0.28 -0.11 -0.11 -0.10 -0.17 -0.22 -0.17 -0.09 0.11 0.02 -0.11 -0.02 0.10 -0.07 0.00 -0.00 -0.19 0.00 0.02 -0.02 -0.02 0.06 -0.01 -0.01 0.06 0.06 0.15 0.09 -0.13 0.06 0.12 -0.01 -0.02 0.17 -0.15 0.09 -0.00 -0.32 0.10 0.05 -0.00 0.00 0.01 -0.00 -0.03 0.11 -0.03 -0.07 0.05 0.02 -0.00 0.21 0.08 -0.00 0.25 0.22 -0.04 -0.23 0.21 -0.04 -0.10 0.05 0.03 0.02 0.08 0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.02 0.05 0.12 -0.02 -0.04 0.06 -0.08 0.32 -0.28 -0.03 -0.24 -0.12 0.12 0.05 -0.04 0.06 0.05 -0.22 0.03 -0.04 0.16 0.01 -0.02 -0.06 -0.01 -0.01 -0.02 -0.05 0.12 -0.02 0.00 -0.01 -0.00 0.16 -0.01 -0.21 -0.00 -0.01 0.15 -0.00 0.06 0.15 -0.03 -0.01 0.02 -0.02 -0.05 -0.13 -0.16 0.35 -0.04 -0.13 0.34 -0.03 -0.05 -0.11 -0.35 -0.02 0.02 0.04 -0.02 0.01 -0.01 0.04 -0.05 0.02 0.02 0.05 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.03 0.01 -0.01 0.02 -0.01 0.07 -0.11 0.13 -0.04 -0.01 -0.20 0.05 0.23 -0.13 -0.15 -0.06 0.15 -0.09 -0.08 -0.06 0.08 0.06 -0.09 0.19 0.02 -0.04 0.02 -0.02 -0.00 0.01 -0.04 0.07 0.00 0.02 -0.09 -0.03 -0.09 0.00 0.07 -0.20 -0.02 0.04 0.02 -0.14 0.37 0.06 -0.09 -0.05 0.05 -0.10 0.01 -0.20 0.33 -0.05 -0.12 0.25 0.04 0.02 -0.15 -0.35 0.05 -0.18 -0.09 0.04 -0.16 -0.07 -0.02 0.04 -0.11 -0.03 0.00 -0.00 -0.04 -0.02 -0.13 -0.02 0.04 -0.01 -0.07 -0.01 0.01 -0.00 -0.04 -0.10 -0.05 0.06 0.06 0.12 0.08 -0.04 -0.17 -0.08 0.07 -0.07 0.12 -0.07 0.36 -0.01 0.17 0.06 -0.10 0.12 0.00 -0.01 0.04 0.23 -0.02 0.25 0.01 -0.03 -0.00 0.01 -0.04 -0.00 0.57 -0.05 0.18 0.15 -0.11 0.18 0.05 0.02 -0.02 0.04 -0.04 -0.04 0.03 -0.05 0.05 -0.02 0.10 0.01 -0.02 0.10 -0.04 -0.02 -0.17 -0.17 0.04 -0.11 -0.05 0.03 -0.12 -0.04 -0.02 0.07 -0.07 -0.01 0.02 -0.01 -0.03 -0.02 -0.13 -0.01 0.03 -0.02 0.01 0.01 -0.02 0.01 0.08 0.20 -0.09 -0.15 -0.15 -0.14 0.04 -0.12 0.19 0.06 -0.07 0.12 -0.12 0.10 0.10 -0.11 0.29 -0.07 0.10 -0.12 0.00 0.00 -0.06 0.06 -0.03 0.34 -0.02 0.04 0.00 -0.02 0.05 -0.00 0.40 -0.08 0.28 -0.17 0.11 -0.19 -0.06 -0.01 0.03 -0.07 0.04 0.07 -0.06 0.06 -0.09 0.01 -0.08 -0.01 0.02 -0.09 0.04 0.02 0.18 0.16 -0.05 0.14 0.07 -0.04 0.15 0.05 0.03 -0.09 0.09 0.03 -0.14 -0.03 -0.00 -0.03 -0.06 0.02 -0.13 -0.00 0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.07 0.03 0.01 -0.10 -0.15 -0.11 -0.04 -0.00 0.02 -0.02 0.02 -0.01 -0.10 0.55 0.15 0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.18 0.48 0.22 0.00 -0.01 0.00 0.00 -0.00 0.00 0.16 0.43 0.19 0.05 -0.02 0.06 0.02 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.00 0.02 0.00 0.04 0.01 0.00 0.01 -0.02 0.01 -0.05 -0.05 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.03 -0.02 -0.00 -0.07 0.01 -0.02 -0.01 0.04 -0.02 -0.07 0.02 -0.11 -0.05 0.06 0.01 0.03 0.06 -0.25 -0.15 -0.09 0.30 0.08 0.20 0.14 0.01 -0.06 0.01 0.03 -0.03 0.15 0.15 -0.06 -0.04 0.06 -0.09 -0.00 0.01 0.04 0.40 0.46 -0.37 -0.02 0.05 0.00 -0.00 0.02 0.00 0.01 0.11 -0.04 -0.15 0.08 -0.16 -0.05 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.00 0.01 0.02 -0.05 0.01 0.01 -0.07 0.04 0.00 0.17 0.16 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.05 -0.13 -0.11 0.06 0.28 0.01 -0.00 -0.03 0.19 -0.07 -0.07 0.06 -0.02 0.11 0.01 -0.03 -0.03 -0.08 0.12 -0.18 0.02 -0.04 -0.20 -0.02 0.06 0.10 -0.03 0.09 0.00 0.02 -0.07 -0.04 0.05 -0.06 -0.02 -0.19 0.06 -0.27 -0.09 0.00 0.03 -0.03 0.04 -0.09 0.00 0.03 -0.15 0.04 -0.16 0.00 0.01 -0.09 0.09 -0.04 0.33 0.34 -0.05 0.11 0.09 -0.02 0.14 0.09 0.09 -0.42 0.17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.04 0.14 -0.09 -0.00 0.00 0.02 -0.10 0.04 0.03 0.09 -0.11 0.23 -0.01 -0.05 0.01 0.05 -0.08 0.11 0.03 -0.05 -0.23 0.06 0.09 -0.05 0.02 -0.06 0.00 0.02 -0.06 -0.06 -0.03 -0.05 0.01 0.11 -0.02 0.17 0.06 -0.01 -0.02 -0.09 0.01 -0.01 -0.07 0.12 -0.22 -0.02 0.14 0.02 0.00 0.06 -0.07 0.03 -0.23 -0.23 -0.10 0.16 0.15 -0.08 0.29 0.11 0.09 -0.54 0.24 0.01 0.06 0.03 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.07 -0.00 0.01 -0.04 0.05 0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.07 -0.10 -0.43 -0.18 0.00 -0.01 0.02 -0.01 0.02 0.07 -0.01 0.47 0.20 0.00 -0.01 -0.00 -0.01 0.02 0.02 -0.02 -0.63 -0.13 0.04 0.02 0.05 0.02 -0.01 -0.04 0.03 0.01 -0.00 0.03 -0.05 0.07 0.01 0.04 0.02 0.01 -0.01 -0.03 0.02 -0.03 -0.04 0.03 -0.02 -0.04 0.03 -0.09 -0.02 -0.02 0.16 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.07 -0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.41 -0.27 0.30 -0.30 0.27 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.09 0.46 -0.13 0.27 -0.34 0.15 0.18 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.07 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.04 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.25 -0.30 -0.31 -0.14 0.16 0.45 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.15 -0.37 -0.23 -0.19 0.27 0.35 -0.17 -0.09 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.02 0.00 0.02 -0.02 -0.00 0.01 -0.05 -0.02 0.04 0.00 -0.01 -0.02 0.15 0.04 0.10 -0.45 -0.08 -0.22 0.03 -0.04 0.03 -0.01 0.01 -0.04 -0.07 -0.09 0.30 -0.03 0.03 -0.03 0.01 0.00 0.02 0.53 0.09 -0.37 -0.01 0.02 0.00 0.00 0.01 0.01 -0.19 0.03 0.28 0.03 -0.02 -0.00 0.00 -0.04 -0.02 -0.01 -0.04 0.04 -0.02 0.01 -0.01 0.02 -0.02 0.01 0.02 -0.04 -0.01 -0.00 0.07 0.07 0.01 -0.09 -0.01 -0.02 -0.01 -0.04 -0.04 0.09 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.09 0.10 0.00 0.00 -0.02 0.00 0.23 -0.19 -0.03 0.04 0.03 -0.02 0.00 0.03 0.04 0.04 0.11 0.00 -0.02 -0.03 0.01 -0.01 -0.00 0.05 -0.18 -0.03 0.00 0.00 0.01 -0.02 0.02 0.02 -0.14 0.44 0.06 -0.03 0.25 0.03 -0.01 -0.02 -0.00 -0.01 0.05 0.04 -0.10 0.15 -0.07 -0.01 0.09 -0.14 0.07 -0.50 -0.48 0.00 -0.04 -0.01 -0.02 0.01 -0.03 -0.02 0.03 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.10 -0.16 -0.06 -0.04 -0.02 0.04 -0.00 -0.01 0.01 -0.20 0.43 0.23 0.02 -0.00 -0.06 0.02 -0.07 -0.02 -0.02 -0.03 -0.21 0.02 -0.00 0.02 -0.03 0.09 0.00 0.05 -0.13 -0.04 -0.00 -0.06 -0.04 0.04 -0.12 -0.02 0.05 -0.13 -0.05 -0.07 0.07 -0.06 -0.07 0.37 0.15 0.08 -0.06 0.05 0.02 -0.08 0.06 -0.01 0.28 0.24 -0.03 -0.09 0.08 -0.06 0.10 0.01 0.02 -0.41 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.02 0.00 -0.01 -0.08 -0.00 -0.01 0.01 -0.03 0.07 -0.00 -0.05 0.21 0.10 -0.01 0.00 -0.01 0.02 -0.05 -0.01 0.04 -0.19 -0.06 0.01 0.01 0.01 -0.01 0.06 0.02 -0.04 0.08 0.02 -0.04 0.33 0.10 -0.10 0.31 0.10 -0.04 0.00 -0.04 -0.00 0.03 -0.04 0.01 -0.13 -0.12 -0.08 0.04 0.17 0.07 0.04 0.19 0.15 -0.66 0.23 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.04 -0.08 -0.05 0.09 0.06 -0.14 0.14 -0.00 0.04 0.03 -0.04 0.10 -0.22 -0.13 0.27 -0.02 0.01 -0.06 -0.04 0.19 -0.06 0.16 0.05 -0.17 -0.03 -0.01 0.04 0.01 -0.14 -0.03 -0.17 -0.01 0.20 0.06 -0.15 0.28 0.08 0.01 -0.09 -0.04 0.03 -0.09 -0.04 -0.14 -0.00 -0.15 -0.01 0.08 -0.15 0.02 -0.45 -0.40 0.02 -0.01 -0.05 -0.01 -0.02 -0.05 -0.03 0.15 -0.05 0.01 -0.01 0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.00 0.02 -0.06 -0.04 0.07 -0.04 0.14 -0.12 0.04 -0.08 -0.05 -0.17 0.15 -0.25 0.11 -0.22 0.01 -0.01 0.07 0.07 0.32 -0.11 0.25 -0.04 0.13 0.03 0.00 -0.04 -0.02 -0.33 0.03 -0.21 -0.02 -0.13 -0.07 0.14 -0.26 -0.04 -0.01 0.12 0.08 -0.03 0.07 0.03 0.10 0.04 0.13 0.01 -0.04 0.10 -0.00 0.31 0.27 -0.03 0.05 0.05 0.03 0.02 0.07 0.05 -0.18 0.07 -0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.29 -0.10 0.16 0.02 0.06 -0.02 0.03 -0.03 -0.02 0.39 0.05 -0.18 0.01 -0.08 -0.10 0.01 -0.00 0.04 -0.13 0.04 -0.08 0.02 0.03 0.11 -0.01 0.00 -0.02 0.49 -0.23 -0.10 -0.07 0.00 -0.14 0.01 -0.12 -0.09 -0.01 0.03 0.09 -0.01 -0.01 -0.01 -0.10 0.29 0.08 -0.05 0.29 0.04 0.03 -0.17 -0.17 -0.02 0.10 0.01 0.01 0.04 0.04 0.04 -0.06 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.02 0.03 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.08 0.01 -0.04 0.06 0.09 0.18 0.01 -0.03 0.03 -0.02 0.01 -0.02 -0.07 -0.03 -0.18 -0.01 0.02 -0.03 0.10 -0.05 -0.02 -0.02 0.06 0.12 0.09 -0.00 0.26 0.00 -0.02 0.05 0.00 -0.03 0.02 0.22 -0.40 -0.05 0.10 -0.56 -0.12 0.00 0.34 0.30 -0.03 0.10 0.03 -0.01 0.10 0.03 0.02 -0.08 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.02 -0.04 0.03 0.03 0.01 -0.02 0.01 0.01 0.03 -0.03 0.17 -0.14 -0.01 0.00 -0.00 -0.01 -0.00 -0.03 0.01 -0.10 0.18 0.04 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.05 -0.05 0.17 -0.11 -0.04 0.14 -0.21 0.04 -0.06 -0.00 0.02 -0.09 -0.02 0.00 0.06 0.05 0.18 -0.46 -0.15 0.08 -0.56 -0.13 -0.06 0.38 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.16 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.13 -0.03 0.51 -0.11 -0.08 -0.52 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.02 0.39 -0.16 0.17 -0.29 0.17 0.25 0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.05 -0.02 0.03 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.14 0.06 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.11 -0.04 0.06 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.33 0.08 -0.40 0.09 -0.20 0.43 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.07 0.34 0.27 0.09 -0.17 -0.34 0.26 0.02 -0.15 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.02 0.00 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.11 -0.52 -0.26 -0.14 0.61 0.34 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.21 -0.10 0.08 -0.19 0.09 0.10 0.04 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.93 -0.29 -0.03 0.08 -0.00 0.04 -0.09 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.02 0.02 0.00 -0.00 -0.00 -0.02 0.12 -0.04 0.24 -0.59 0.01 -0.26 0.64 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 0.15 0.14 0.04 -0.13 -0.16 0.08 0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.98 0.14 -0.10 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.09 0.04 0.01 0.00 -0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.07 0.47 0.24 -0.12 0.36 0.17 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.02 0.08 0.37 0.01 -0.24 0.31 -0.02 -0.10 0.40 -0.25 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.08 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.06 -0.07 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.15 0.53 0.01 -0.23 0.46 0.05 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.11 0.27 0.11 -0.20 0.26 0.16 0.09 0.28 0.30 -0.00 -0.02 -0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.10 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.11 0.02 -0.00 -0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 -0.00 -0.08 0.44 0.28 -0.11 0.35 0.22 -0.01 0.03 -0.00 -0.02 0.05 -0.01 0.01 0.03 0.04 0.08 -0.35 -0.20 0.08 -0.31 -0.19 0.09 -0.33 0.28 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.08 0.03 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.11 -0.03 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.14 -0.41 0.03 0.18 -0.36 -0.01 0.01 -0.04 -0.03 0.01 -0.03 -0.02 -0.09 0.34 -0.00 -0.19 0.47 -0.05 0.17 0.28 0.37 -0.01 0.03 0.02 -0.01 0.03 0.02 -0.01 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 0.00 -0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 -0.36 -0.29 -0.04 0.40 0.33 0.68 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.53 0.11 -0.12 0.36 -0.08 0.60 0.15 -0.30 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.12 0.23 -0.14 -0.21 0.16 -0.15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.33 -0.24 0.46 0.39 -0.10 0.45 -0.07 0.21 -0.15 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.18 -0.15 0.12 -0.06 -0.25 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.47 0.19 0.35 -0.18 -0.13 0.59 -0.06 -0.16 -0.19 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.36 -0.22 0.50 0.42 -0.08 0.49 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 -0.11 0.19 0.16 -0.03 0.20 -0.02 0.10 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.53 0.09 0.35 -0.16 -0.18 0.62 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.19 0.05 0.14 -0.07 -0.04 0.22 -0.01 -0.06 -0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.48 0.03 -0.31 0.43 0.24 -0.28 -0.08 0.28 0.51 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.29 -0.10 0.40 0.52 0.18 0.18 -0.28 0.46 -0.35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.63 -0.06 0.36 -0.49 -0.30 0.31 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 -0.04 0.05 0.03 -0.03 0.02 -0.06 -0.11 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.31 -0.11 0.43 0.69 0.30 0.21 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.02 -0.06 -0.17 -0.06 -0.05 -0.09 0.16 -0.12 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.28 0.96 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.17 0.02 -0.10 -0.25 -0.16 0.16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.62 -0.06 0.40 0.34 0.20 -0.24 -0.05 0.14 0.24 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.20 -0.02 0.11 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.15 -0.01 0.08 -0.46 -0.27 0.29 -0.09 0.37 0.63 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.03 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.04 -0.17 -0.21 -0.09 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 0.04 -0.19 -0.51 -0.19 -0.17 -0.30 0.52 -0.38 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.05 -0.22 0.17 0.07 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.45 -0.15 0.62 -0.45 -0.16 -0.17 0.07 -0.10 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.52 -0.07 0.30 0.49 0.32 -0.33 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.24 -0.02 0.16 0.22 0.13 -0.15 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.08 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.43 -0.14 0.62 -0.47 -0.21 -0.15 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.15 -0.05 0.21 -0.18 -0.07 -0.07 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 34.96885 31.97207 30.97376 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 333.89207 4526.27516 6940.99061 8609.53427 0.99935 -0.0285 -0.02216 0.02848 0.99959 -0.00131 0.02218 6.8E-4 0.99975 asymmetric 1 0.01914 0.01248 0.01006 0.39873 0.26001 0.20962 466597.6 19.23 48.44 62.65 69.78 98.05 100.63 131.54 162.34 172.91 230.63 240.85 243.66 296.73 316.32 345.81 383.69 391.84 394.71 445.31 464.51 474.16 500.62 560.37 580.56 609.02 662.72 714.97 860.28 891.19 990.84 1041.86 1095.49 1111.50 1131.47 1187.86 1188.83 1214.80 1352.38 1379.88 1437.59 1455.17 1470.41 1591.89 1598.72 1609.35 1681.34 1696.73 1876.25 1887.52 1892.27 1974.31 2005.30 2011.82 2037.52 2038.73 2105.70 2120.47 2128.12 2135.63 2162.91 2170.32 4367.86 4371.71 4420.72 4439.89 4454.01 4467.45 4469.56 4470.20 4479.96 4510.19 4529.53 0.177718 0.196921 0.197866 0.126728 -3041.480628 -3041.461425 -3041.460480 -3041.531618 123.570 65.563 149.721 0.000 0.000 0.000 0.889 2.981 43.312 0.889 2.981 33.958 121.793 59.601 72.452 1 0.593 1.987 7.434 2 0.594 1.983 5.600 3 0.595 1.980 5.091 4 0.595 1.978 4.878 5 0.598 1.969 4.206 6 0.598 1.968 4.155 7 0.602 1.955 3.629 8 0.607 1.939 3.220 9 0.609 1.932 3.097 10 0.622 1.891 2.546 11 0.624 1.883 2.464 12 0.625 1.880 2.443 13 0.641 1.831 2.077 14 0.647 1.811 1.960 15 0.657 1.779 1.800 16 0.672 1.734 1.618 17 0.675 1.724 1.581 18 0.677 1.721 1.569 19 0.699 1.656 1.365 20 0.708 1.630 1.296 21 0.712 1.616 1.262 22 0.726 1.579 1.175 23 0.757 1.493 1.002 24 0.769 1.463 0.950 25 0.785 1.420 0.881 26 0.818 1.337 0.764 27 0.852 1.257 0.666 28 0.956 1.036 0.453 29 0.979 0.991 0.417 0.511861e-58 -58.290848 -134.219637 0.284133e+24 23.453521 54.003729 0.362554e-73 -73.440627 -169.103293 1 0.154994e+02 1.190316 2.740803 2 0.614765e+01 0.788709 1.816070 3 0.475038e+01 0.676728 1.558224 4 0.426303e+01 0.629718 1.449980 5 0.302698e+01 0.481010 1.107566 6 0.294875e+01 0.469638 1.081381 7 0.224829e+01 0.351852 0.810169 8 0.181409e+01 0.258659 0.595584 9 0.170035e+01 0.230537 0.530831 10 0.126111e+01 0.100752 0.231991 11 0.120487e+01 0.080941 0.186374 12 0.119023e+01 0.075631 0.174147 13 0.964493e+00 -0.015701 -0.036153 14 0.899774e+00 -0.045866 -0.105611 15 0.815681e+00 -0.088480 -0.203732 16 0.725926e+00 -0.139107 -0.320307 17 0.708781e+00 -0.149488 -0.344208 18 0.702900e+00 -0.153106 -0.352540 19 0.611119e+00 -0.213874 -0.492463 20 0.581264e+00 -0.235627 -0.542551 21 0.567115e+00 -0.246329 -0.567193 22 0.530958e+00 -0.274940 -0.633073 23 0.461126e+00 -0.336180 -0.774083 24 0.440573e+00 -0.355982 -0.819680 25 0.413776e+00 -0.383234 -0.882430 26 0.369077e+00 -0.432883 -0.996750 27 0.331637e+00 -0.479338 -1.103716 28 0.250262e+00 -0.601605 -1.385246 29 0.236245e+00 -0.626638 -1.442888 0.201253e+09 8.303742 19.120072 1 0.160075e+02 1.204323 2.773057 2 0.666795e+01 0.823992 1.897312 3 0.527662e+01 0.722356 1.663285 4 0.479225e+01 0.680539 1.567000 5 0.356800e+01 0.552425 1.272005 6 0.349084e+01 0.542930 1.250142 7 0.280322e+01 0.447656 1.030767 8 0.238173e+01 0.376893 0.867829 9 0.227234e+01 0.356472 0.820808 10 0.185661e+01 0.268721 0.618753 11 0.180450e+01 0.256357 0.590283 12 0.179099e+01 0.253092 0.582767 13 0.158639e+01 0.200410 0.461462 14 0.152937e+01 0.184511 0.424853 15 0.145673e+01 0.163379 0.376195 16 0.138146e+01 0.140338 0.323140 17 0.136739e+01 0.135893 0.312906 18 0.136259e+01 0.134367 0.309390 19 0.128960e+01 0.110455 0.254331 20 0.126673e+01 0.102682 0.236435 21 0.125606e+01 0.099009 0.227976 22 0.122933e+01 0.089667 0.206466 23 0.118017e+01 0.071946 0.165662 24 0.116641e+01 0.066852 0.153932 25 0.114901e+01 0.060323 0.138899 26 0.112146e+01 0.049785 0.114635 27 0.109999e+01 0.041387 0.095297 28 0.105913e+01 0.024951 0.057452 29 0.105300e+01 0.022429 0.051645 0.100000e+01 0.000000 0.000000 0.239808e+09 8.379863 19.295348 0.588731e+07 6.769917 15.588309 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2676 0.7221 -5.3610 5.4161 -137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073 -6.0356 8.5564 -2.5208 -4.3553 -14.7911 -2.4073 -6.7504 13.6545 -38.7323 21.0842 -20.7413 -30.2891 -10.7366 -3.2571 -31.4409 1.2394 -3798.8361 -2240.2414 -1124.2797 -43.6870 -124.8709 -19.2951 -40.8233 -60.9875 -15.7332 -987.8917 -821.5117 -564.8213 5.4821 -55.4663 -1.6652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3041.658346 7.531E-10 7.56E-6 0.1777176 0.1969214 -3041.4614246 -3041.4604804 -3041.5316179 -3.8928784,5.1468677,-1.2539893,-6.2337048,-9.3089516,-4.4218499 C01 [X(C6H11Cl4O3P1S1)] 0.3187841 -0.9610464 -1.8749021 -0.2982121 -0.0893114 0.0544965 -0.2651317 -0.6174204 0.4174814 0.2031077 0.3673013 -0.4526846 -0.1596552 -0.058849 -0.033762 -0.0315677 -0.6236508 -0.3777841 -0.0309339 -0.418888 -0.4863196 -0.2553495 -0.2287695 0.106621 -0.2793242 -0.7322324 0.2733018 0.1522701 0.3243143 -0.3667489 -0.7747555 0.1005465 0.3508501 0.1451883 -0.1854296 -0.0904386 0.2938523 -0.0686623 -0.3477962 -0.6279178 -0.0127517 0.021549 -0.1051569 -1.1179023 -0.4559108 -0.0914333 -0.4288428 -0.9079563 3.1565783 0.0645886 -0.3776604 0.0864781 3.7582599 0.7779113 0.3411825 0.235565 3.2356453 -2.8896526 -0.4011192 0.0556354 -0.1323159 -0.8996029 -0.1698531 -0.0696121 0.0156362 -0.9694499 -0.9632056 0.0057419 0.3923857 0.0254167 -1.1157235 0.1506976 0.3771423 0.4888402 -2.3953358 -0.8680739 0.2965198 -0.0375829 0.4451333 -2.7366766 0.0082928 -0.1182629 -0.0532243 -0.934851 1.5478969 0.3309065 -0.220515 -0.0485892 0.7949048 -0.6833683 -0.6440003 -0.7337118 0.7513884 0.3755735 -0.0733668 0.2026684 0.0550327 0.7144647 -0.5635056 0.0039342 -0.4256506 1.2619693 0.4283116 -0.0289056 -0.0318654 -0.1556379 1.453801 0.0965228 -0.0895903 0.3863257 0.4476744 1.2036043 0.1098186 -0.4211272 0.1641702 1.5714132 0.3112594 -0.5239327 0.2512287 1.2000009 0.0945504 -0.0022115 -0.0355634 -0.00134 -0.1956391 0.1242675 0.0030234 0.0317921 -0.0470606 0.103413 0.0022967 0.0163407 0.0213175 -0.170789 0.0463666 0.0312823 0.041731 0.0148019 0.0960065 -0.0237172 -0.0285833 0.0698234 0.0019574 0.0928799 0.1059456 0.0768099 0.0338955 0.0179063 0.0823967 0.087191 0.0642841 0.0027818 -0.0117585 0.0642299 -0.0071248 -0.0736816 -0.0530248 -0.0603342 -0.1194712 -0.093827 0.0036538 0.0505313 -0.0078259 0.0346708 0.0110024 -0.0167367 -0.0073823 -0.125837 0.0518104 -0.0297723 0.0339122 -0.0752467 -0.0461395 -0.0108833 -0.0712651 0.0210728 0.1276243 -0.0226305 -0.0581079 0.0224409 0.0950254 -0.0635192 0.0205408 -0.0134122 0.0521243 0.1247993 0.0308653 0.0418204 -0.056038 0.1124619 -0.084776 0.0134009 -0.1230263 -0.0798868 -0.062855 -0.0378118 0.0347137 -0.0111354 -0.069675 -0.0413401 0.0983403 0.1158847 0.0050755 -0.0412842 -0.0025406 0.0480605 0.0902932 -0.0436961 0.0884509 -0.1095522 -0.0513717 -0.0198943 -0.134906 -0.0420883 0.0868444 -0.0065978 -0.1132297 0.0457738 -0.0326483 -0.0991561 0.0081076 0.1214091 0.0400506 0.0924745 0.0013421 0.0924677 0.0424323 0.0153263 0.1250894 0.0073037 0.0094424 0.0183913 -0.1222032 -0.0711105 0.0015136 -0.0589929 0.0309817 227.4776576|6.7138856|254.1891477|-8.9900077|0.56924|234.8534032 0.000000905 0.000006002 0.000008825 -0.000007041 0.000006389 0.000008033 0.000001096 0.000009334 0.000004918 0.000003134 0.000010195 0.000013335 0.000007759 0.000000869 0.000001924 -0.000001123 0.000003007 0.000007502 -0.000010801 0.000001175 0.000001908 -0.000000778 -0.000004322 -0.000021080 0.000015930 -0.000013255 -0.000009804 0.000005023 0.000008294 -0.000012485 0.000000126 -0.000013926 0.000004534 -0.000009395 0.000012690 -0.000001117 0.000009617 -0.000001041 0.000028418 0.000001401 0.000007928 -0.000008442 -0.000001141 -0.000014328 0.000000161 0.000007787 0.000003856 0.000007049 -0.000006147 -0.000002512 -0.000004949 -0.000005942 0.000001486 -0.000000123 -0.000003601 -0.000002274 -0.000001564 -0.000004438 -0.000005750 -0.000006424 0.000003586 -0.000002974 -0.000001525 0.000000353 -0.000006635 -0.000006904 -0.000002583 -0.000003766 -0.000001053 0.000000089 -0.000002530 -0.000006928 0.000001578 0.000001811 -0.000001325 -0.000005394 0.000000277 -0.000002885 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorethoxyfos CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2044.9590307860 26 26 26 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 -0.0365372836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.383701 0.000000 4.390229 2.935178 0.000000 3.300648 2.943125 2.926086 0.000000 4.465914 5.873576 4.476450 5.660576 0.000000 3.668152 4.659535 4.104257 5.374849 1.938012 0.000000 2.635005 3.020130 2.967397 3.963124 3.029595 1.658969 0.000000 4.893208 4.966322 4.430553 6.293322 3.071148 1.589770 2.462792 0.000000 3.636632 5.307836 5.447320 6.179958 2.940930 1.588846 2.577342 2.493320 0.000000 1.821576 2.770328 2.701789 2.743241 3.398446 2.696044 1.382529 3.787368 3.455862 0.000000 5.569116 4.719780 3.871865 6.240592 3.917088 2.731244 2.948075 1.477321 3.886115 4.167165 0.000000 3.937002 5.217484 6.044960 6.665493 4.361624 2.691990 3.117213 2.994181 1.480448 4.077782 4.225669 0.000000 2.801576 1.792213 1.804204 1.794250 4.604071 3.913609 2.374660 4.610909 4.840744 1.554328 4.503172 5.252517 0.000000 6.348985 5.549126 3.845934 6.522230 3.808704 3.380878 3.759926 2.486285 4.784183 4.721964 1.511394 5.446735 4.960032 0.000000 4.162984 6.068744 7.180349 7.287196 5.266057 3.892491 4.235872 4.457359 2.405410 4.873925 5.724747 1.508173 6.125575 6.904677 0.000000 2.368799 3.719653 2.858318 2.881466 2.840675 2.830306 2.066777 4.112214 3.721674 1.090784 4.543518 4.656661 2.161793 4.790866 5.396345 0.000000 6.368332 5.345687 4.816989 7.174696 4.828669 3.533625 3.820729 2.021418 4.404629 5.106280 1.088398 4.470694 5.403630 2.164553 5.971110 5.567449 0.000000 5.024000 3.696442 3.139754 5.433850 4.261511 2.933752 2.506241 2.085224 4.081302 3.606118 1.090249 4.277970 3.667684 2.174677 5.731375 4.156957 1.774470 0.000000 3.471339 4.238619 5.409424 5.979373 4.632090 2.794580 2.620746 3.003948 2.099652 3.565539 3.944035 1.090688 4.518036 5.273016 2.166090 4.349880 4.218406 3.733514 0.000000 4.972594 5.860065 6.550866 7.517501 4.759390 3.089291 3.756220 2.864076 2.078516 4.899594 4.060901 1.090213 5.984363 5.317239 2.172947 5.458431 4.060470 4.306206 1.781432 0.000000 5.866652 5.286448 3.168016 5.784715 3.207110 3.181772 3.443601 2.823704 4.731423 4.145848 2.169679 5.596778 4.379118 1.091236 6.974501 4.027515 3.079409 2.514905 5.411379 5.664120 0.000000 7.008637 6.542466 4.842198 7.431826 3.860241 3.678631 4.453443 2.722309 4.943227 5.466436 2.157910 5.685446 5.897185 1.092259 7.108462 5.432595 2.517575 3.078905 5.708609 5.420692 1.777108 0.000000 7.076428 5.776936 4.011036 6.866434 4.837151 4.383042 4.509251 3.408854 5.777961 5.395024 2.124840 6.313728 5.343724 1.093799 7.798049 5.522727 2.471626 2.515139 6.025331 6.147375 1.769693 1.774372 0.000000 4.914270 7.034404 7.875704 8.060396 5.338530 4.234931 4.913800 4.817500 2.647529 5.564521 6.200368 2.154673 6.926003 7.265960 1.092460 5.924325 6.425176 6.371007 3.072673 2.516325 7.340012 7.315479 8.222802 0.000000 3.400555 5.749425 6.955910 6.655310 5.237799 4.030744 4.114074 4.899373 2.674227 4.442566 6.118646 2.154149 5.709388 7.230774 1.092214 4.933386 6.517029 5.992009 2.497241 3.077000 7.147132 7.529335 8.126996 1.779977 0.000000 4.803588 6.360685 7.809102 7.876830 6.273519 4.757517 4.931892 5.092267 3.359505 5.600002 6.242072 2.130704 6.699040 7.541329 1.093511 6.247230 6.343280 6.187327 2.507960 2.504593 7.710048 7.776864 8.358986 1.773232 1.774642 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8158,-2.3357,.5873;-2.2959,-.4638,-1.8116;-2.0516,1.8354,-.0034;-3.562,-.5229,.8446;1.7255,.9489,2.2296;1.7316,.2972,.4045;.2296,-.0514,-.2077;2.265,1.2106,-.7824;2.5659,-1.0446,.2375;-.8355,-.5148,.542;1.5133,2.2982,-1.4416;2.7081,-1.7373,-1.0632;-2.1409,.0358,-.0974;1.3624,3.5165,-.56;3.0291,-3.1808,-.7666;-.7968,-.1856,1.5812;2.1159,2.5113,-2.3226;.5521,1.8919,-1.7572;1.7734,-1.6334,-1.6156;3.5096,-1.2344,-1.6047;.7317,3.3163,.3077;2.3361,3.8724,-.2162;.8911,4.3087,-1.1488;3.9484,-3.2631,-.1822;2.2127,-3.6559,-.2183;3.1709,-3.7137,-1.7109; 0.3987255 0.2600121 0.2096212 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= 444 RedAO= T EigKep= 1.23D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 457 457 457 457 457 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65834599357 -3041.65834599 1 3.034409515596e+03 -1.130192579166e+04 3.180926929011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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. PT141.700S 2024-08-23T06:31:51.000 -101.58696 -101.58506 -101.58496 -101.56719 -88.82427 -77.22272 -19.19485 -19.17121 -19.17056 -10.38469 -10.33940 -10.23618 -10.23431 -10.16166 -10.16164 -9.50159 -9.49973 -9.49966 -9.48207 -7.91234 -7.26701 -7.26513 -7.26507 -7.25583 -7.25570 -7.25392 -7.25391 -7.25390 -7.25375 -7.24682 -7.23673 -7.23648 -6.70256 -5.87691 -5.86897 -5.86867 -4.86558 -4.86440 -4.86242 -1.12940 -1.07881 -1.05038 -0.96414 -0.87268 -0.85775 -0.85439 -0.79662 -0.76676 -0.75089 -0.73425 -0.65852 -0.63714 -0.63472 -0.60039 -0.55788 -0.54160 -0.52344 -0.51370 -0.49108 -0.48824 -0.48050 -0.47053 -0.46314 -0.43558 -0.42956 -0.40521 -0.39786 -0.39433 -0.38483 -0.37899 -0.37393 -0.37110 -0.36257 -0.35797 -0.35021 -0.34966 -0.34681 -0.33990 -0.33432 -0.33204 -0.32643 -0.32447 -0.31951 -0.26651 -0.26270 -0.05964 -0.04467 -0.02524 -0.00307 0.00167 0.00941 0.01544 0.01837 0.02470 0.02687 0.02977 0.04055 0.04370 0.04524 0.05029 0.05206 0.05720 0.06634 0.06897 0.07374 0.07477 0.07864 0.08064 0.08370 0.08814 0.09335 0.09606 0.10020 0.10238 0.10512 0.10869 0.11325 0.11377 0.11596 0.12053 0.12757 0.12963 0.13095 0.13509 0.13755 0.13949 0.14592 0.15182 0.15934 0.16305 0.16477 0.16771 0.17380 0.17788 0.17913 0.18459 0.19228 0.19533 0.20116 0.20137 0.20415 0.21087 0.21805 0.22024 0.22404 0.23323 0.23723 0.23830 0.24807 0.25007 0.25318 0.26075 0.26346 0.27645 0.27846 0.28969 0.29644 0.29874 0.30798 0.31016 0.31349 0.31639 0.32048 0.33700 0.34609 0.35229 0.35627 0.36092 0.36856 0.37574 0.37847 0.38977 0.39853 0.40071 0.40463 0.40927 0.41372 0.41997 0.42339 0.43101 0.44599 0.44725 0.45534 0.46442 0.47541 0.48057 0.48211 0.48519 0.48646 0.49390 0.50556 0.51831 0.52226 0.52560 0.52910 0.53357 0.54963 0.55646 0.55808 0.56642 0.57243 0.58196 0.60517 0.62412 0.63357 0.63744 0.64529 0.65242 0.65771 0.67666 0.68053 0.69397 0.70007 0.71971 0.72728 0.73521 0.73569 0.75409 0.75928 0.76550 0.77883 0.80091 0.81963 0.82476 0.82809 0.84606 0.84830 0.85161 0.85295 0.86277 0.86906 0.87525 0.87667 0.88513 0.89134 0.90870 0.90977 0.91412 0.92599 0.93803 0.94284 0.95444 0.96151 0.97160 0.98201 0.99174 1.00478 1.01786 1.02799 1.03181 1.05021 1.05495 1.07602 1.08640 1.09403 1.10417 1.13299 1.14143 1.15724 1.18310 1.19309 1.20884 1.22302 1.23250 1.24682 1.25576 1.27882 1.28411 1.28679 1.29796 1.30627 1.32043 1.33788 1.36303 1.42008 1.43718 1.46403 1.46560 1.47990 1.50928 1.51765 1.54610 1.54715 1.56365 1.56683 1.57390 1.57703 1.59850 1.60583 1.62374 1.63441 1.63989 1.65235 1.65974 1.66521 1.67654 1.68181 1.71020 1.73055 1.75152 1.76035 1.77598 1.77957 1.77973 1.79528 1.81288 1.82549 1.83515 1.84878 1.86651 1.87946 1.89505 1.92150 1.96248 1.97546 1.99259 2.02490 2.04129 2.05666 2.07507 2.10849 2.11550 2.12371 2.17283 2.19004 2.25008 2.26287 2.27387 2.27700 2.28215 2.29621 2.31423 2.31841 2.33292 2.34181 2.35919 2.38517 2.44057 2.46253 2.47311 2.47832 2.48377 2.50051 2.50525 2.51925 2.52176 2.54163 2.56847 2.57562 2.59528 2.59738 2.60604 2.63889 2.64839 2.65394 2.68354 2.70136 2.71450 2.75872 2.78768 2.80861 2.81625 2.83608 2.84298 2.86580 2.87232 2.89320 2.91964 2.94659 2.96663 2.97055 2.99320 3.01069 3.05001 3.05618 3.07937 3.09182 3.12057 3.23380 3.26830 3.28165 3.34758 3.40584 3.46353 3.76720 3.81009 3.81288 3.82019 3.82262 3.83052 3.84769 3.93488 3.97162 4.04512 4.21405 4.23206 5.01976 5.05713 5.08982 5.09758 5.11839 5.20100 5.42507 5.46063 5.52534 7.22073 7.99401 9.73217 9.75715 9.78368 9.86048 13.94772 13.97723 14.03125 17.36834 17.37296 17.49945 23.39549 23.68795 23.84344 23.85576 23.97305 23.97870 25.86019 25.88020 25.91557 25.94742 25.95767 25.98957 26.06606 26.14192 26.43745 26.47408 26.66392 26.78033 49.88018 49.89375 49.91413 163.33955 189.19775 215.72190 215.75070 215.78553 215.88626 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.050342 -0.413253 -0.138571 -0.004660 -0.213114 -0.115607 -0.071263 -0.119816 -0.036044 -0.524089 -0.160155 -0.187173 0.872022 -0.501757 -0.606088 0.291584 0.195999 0.220893 0.214843 0.209587 0.175637 0.172849 0.180570 0.168138 0.165341 0.173786 -0.00000 0.2676 0.7221 -5.3610 5.4161 -137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073 -6.0356 8.5564 -2.5208 -4.3553 -14.7911 -2.4073 -6.7504 13.6545 -38.7324 21.0842 -20.7413 -30.2891 -10.7366 -3.2571 -31.4409 1.2394 -3798.8361 -2240.2414 -1124.2798 -43.6870 -124.8709 -19.2951 -40.8233 -60.9875 -15.7332 -987.8917 -821.5117 -564.8213 5.4821 -55.4663 -1.6652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Chlorethoxyfos CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.658346 RMSD=1.394e-09 Dipole=0.3187841,-0.9610464,-1.8749022 Quadrupole=-3.8928786,5.1468676,-1.253989,-6.2337055,-9.3089516,-4.421851 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.3315733074 -1.3684408199 1.5170946972 0 -2.0841578522 -0.9026224677 -1.7487990778 0 -1.3452922963 1.9160433178 -1.3959948071 0 -3.4926819421 0.7655568944 0.224831986 0 1.8913492934 1.7181832893 1.6900399439 0 1.8417417163 0.1761247136 0.51722927 0 0.3457907557 -0.1596448312 -0.1164632619 0 2.6810114868 0.1549418864 -0.8327883619 0 2.2891927155 -1.1619594662 1.2478111662 0 -0.8527188907 0.0843709789 0.5280664394 0 2.2988589426 0.8128221671 -2.0991333351 0 2.3241560674 -2.4719569053 0.5590357224 0 -1.9137037188 0.4239837295 -0.5558654836 0 2.4262257533 2.3173872766 -2.0330079455 0 2.2203612898 -3.5371407219 1.6216722257 0 -0.7952788492 0.9204489619 1.226266823 0 2.9939237656 0.3813056766 -2.8169693248 0 1.2866264184 0.4918832746 -2.3461684113 0 1.4918541413 -2.5163513042 -0.1444574447 0 3.2663561411 -2.518213787 0.0125161624 0 1.7084791578 2.7571810449 -1.3385897968 0 3.4348973918 2.6107320376 -1.7337406259 0 2.2281962512 2.7216622709 -3.0298746985 0 3.0416685102 -3.4546043504 2.3372915823 0 1.2709311274 -3.4617988803 2.1563107854 0 2.2746226128 -4.5198636938 1.1451451645 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorethoxyfos CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2044.9590307860 26 26 26 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 -0.0365372836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.383701 0.000000 4.390229 2.935178 0.000000 3.300648 2.943125 2.926086 0.000000 4.465914 5.873576 4.476450 5.660576 0.000000 3.668152 4.659535 4.104257 5.374849 1.938012 0.000000 2.635005 3.020130 2.967397 3.963124 3.029595 1.658969 0.000000 4.893208 4.966322 4.430553 6.293322 3.071148 1.589770 2.462792 0.000000 3.636632 5.307836 5.447320 6.179958 2.940930 1.588846 2.577342 2.493320 0.000000 1.821576 2.770328 2.701789 2.743241 3.398446 2.696044 1.382529 3.787368 3.455862 0.000000 5.569116 4.719780 3.871865 6.240592 3.917088 2.731244 2.948075 1.477321 3.886115 4.167165 0.000000 3.937002 5.217484 6.044960 6.665493 4.361624 2.691990 3.117213 2.994181 1.480448 4.077782 4.225669 0.000000 2.801576 1.792213 1.804204 1.794250 4.604071 3.913609 2.374660 4.610909 4.840744 1.554328 4.503172 5.252517 0.000000 6.348985 5.549126 3.845934 6.522230 3.808704 3.380878 3.759926 2.486285 4.784183 4.721964 1.511394 5.446735 4.960032 0.000000 4.162984 6.068744 7.180349 7.287196 5.266057 3.892491 4.235872 4.457359 2.405410 4.873925 5.724747 1.508173 6.125575 6.904677 0.000000 2.368799 3.719653 2.858318 2.881466 2.840675 2.830306 2.066777 4.112214 3.721674 1.090784 4.543518 4.656661 2.161793 4.790866 5.396345 0.000000 6.368332 5.345687 4.816989 7.174696 4.828669 3.533625 3.820729 2.021418 4.404629 5.106280 1.088398 4.470694 5.403630 2.164553 5.971110 5.567449 0.000000 5.024000 3.696442 3.139754 5.433850 4.261511 2.933752 2.506241 2.085224 4.081302 3.606118 1.090249 4.277970 3.667684 2.174677 5.731375 4.156957 1.774470 0.000000 3.471339 4.238619 5.409424 5.979373 4.632090 2.794580 2.620746 3.003948 2.099652 3.565539 3.944035 1.090688 4.518036 5.273016 2.166090 4.349880 4.218406 3.733514 0.000000 4.972594 5.860065 6.550866 7.517501 4.759390 3.089291 3.756220 2.864076 2.078516 4.899594 4.060901 1.090213 5.984363 5.317239 2.172947 5.458431 4.060470 4.306206 1.781432 0.000000 5.866652 5.286448 3.168016 5.784715 3.207110 3.181772 3.443601 2.823704 4.731423 4.145848 2.169679 5.596778 4.379118 1.091236 6.974501 4.027515 3.079409 2.514905 5.411379 5.664120 0.000000 7.008637 6.542466 4.842198 7.431826 3.860241 3.678631 4.453443 2.722309 4.943227 5.466436 2.157910 5.685446 5.897185 1.092259 7.108462 5.432595 2.517575 3.078905 5.708609 5.420692 1.777108 0.000000 7.076428 5.776936 4.011036 6.866434 4.837151 4.383042 4.509251 3.408854 5.777961 5.395024 2.124840 6.313728 5.343724 1.093799 7.798049 5.522727 2.471626 2.515139 6.025331 6.147375 1.769693 1.774372 0.000000 4.914270 7.034404 7.875704 8.060396 5.338530 4.234931 4.913800 4.817500 2.647529 5.564521 6.200368 2.154673 6.926003 7.265960 1.092460 5.924325 6.425176 6.371007 3.072673 2.516325 7.340012 7.315479 8.222802 0.000000 3.400555 5.749425 6.955910 6.655310 5.237799 4.030744 4.114074 4.899373 2.674227 4.442566 6.118646 2.154149 5.709388 7.230774 1.092214 4.933386 6.517029 5.992009 2.497241 3.077000 7.147132 7.529335 8.126996 1.779977 0.000000 4.803588 6.360685 7.809102 7.876830 6.273519 4.757517 4.931892 5.092267 3.359505 5.600002 6.242072 2.130704 6.699040 7.541329 1.093511 6.247230 6.343280 6.187327 2.507960 2.504593 7.710048 7.776864 8.358986 1.773232 1.774642 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8158,-2.3357,.5873;-2.2959,-.4638,-1.8116;-2.0516,1.8354,-.0034;-3.562,-.5229,.8446;1.7255,.9489,2.2296;1.7316,.2972,.4045;.2296,-.0514,-.2077;2.265,1.2106,-.7824;2.5659,-1.0446,.2375;-.8355,-.5148,.542;1.5133,2.2982,-1.4416;2.7081,-1.7373,-1.0632;-2.1409,.0358,-.0974;1.3624,3.5165,-.56;3.0291,-3.1808,-.7666;-.7968,-.1856,1.5812;2.1159,2.5113,-2.3226;.5521,1.8919,-1.7572;1.7734,-1.6334,-1.6156;3.5096,-1.2344,-1.6047;.7317,3.3163,.3077;2.3361,3.8724,-.2162;.8911,4.3087,-1.1488;3.9484,-3.2631,-.1822;2.2127,-3.6559,-.2183;3.1709,-3.7137,-1.7109; 0.3987255 0.2600121 0.2096212 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= 444 RedAO= T EigKep= 1.23D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 457 457 457 457 457 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65834599356 -3041.65834599 1 3.034409515596e+03 -1.130192579166e+04 3.180926929011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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 4.9563 250.16 0.0001 0.000 85 86 0.70286 -3041.47620579 2 Singlet-A 5.0372 246.14 0.0003 0.000 84 86 0.70269 3 Singlet-A 5.2929 234.25 0.0010 0.000 85 87 0.69851 4 Singlet-A 5.3642 231.13 0.0019 0.000 84 87 0.69808 5 Singlet-A 5.7800 214.51 0.0166 0.000 85 88 0.66406 85 89 0.21303 6 Singlet-A 5.8745 211.06 0.0412 0.000 84 88 0.66221 84 89 0.21381 7 Singlet-A 5.9204 209.42 0.0012 0.000 81 86 0.31226 82 86 -0.10290 83 86 0.61027 8 Singlet-A 6.1611 201.24 0.0245 0.000 81 86 -0.10101 85 88 -0.20475 85 89 0.58930 85 90 0.12557 85 91 0.23130 9 Singlet-A 6.1693 200.97 0.0142 0.000 75 86 -0.10937 81 86 0.43767 82 86 -0.41149 83 86 -0.27587 85 89 0.12532 10 Singlet-A 6.2623 197.98 0.0269 0.000 84 88 -0.22274 84 89 0.61039 84 91 0.17953 PT5012S 2024-08-23T06:42:58.000 -101.58696 -101.58506 -101.58496 -101.56719 -88.82427 -77.22272 -19.19485 -19.17121 -19.17056 -10.38469 -10.33940 -10.23618 -10.23431 -10.16166 -10.16164 -9.50159 -9.49973 -9.49966 -9.48207 -7.91234 -7.26701 -7.26513 -7.26507 -7.25583 -7.25570 -7.25392 -7.25391 -7.25390 -7.25375 -7.24682 -7.23673 -7.23648 -6.70256 -5.87691 -5.86897 -5.86867 -4.86558 -4.86440 -4.86242 -1.12940 -1.07881 -1.05038 -0.96414 -0.87268 -0.85775 -0.85439 -0.79662 -0.76676 -0.75089 -0.73425 -0.65852 -0.63714 -0.63472 -0.60039 -0.55788 -0.54160 -0.52344 -0.51370 -0.49108 -0.48824 -0.48050 -0.47053 -0.46314 -0.43558 -0.42956 -0.40521 -0.39786 -0.39433 -0.38483 -0.37899 -0.37393 -0.37110 -0.36257 -0.35797 -0.35021 -0.34966 -0.34681 -0.33990 -0.33432 -0.33204 -0.32643 -0.32447 -0.31951 -0.26651 -0.26270 -0.05964 -0.04467 -0.02524 -0.00307 0.00167 0.00941 0.01544 0.01837 0.02470 0.02687 0.02977 0.04055 0.04370 0.04524 0.05029 0.05206 0.05720 0.06634 0.06897 0.07374 0.07477 0.07864 0.08064 0.08370 0.08814 0.09335 0.09606 0.10020 0.10238 0.10512 0.10869 0.11325 0.11377 0.11596 0.12053 0.12757 0.12963 0.13095 0.13509 0.13755 0.13949 0.14592 0.15182 0.15934 0.16305 0.16477 0.16771 0.17380 0.17788 0.17913 0.18459 0.19228 0.19533 0.20116 0.20137 0.20415 0.21087 0.21805 0.22024 0.22404 0.23323 0.23723 0.23830 0.24807 0.25007 0.25318 0.26075 0.26346 0.27645 0.27846 0.28969 0.29644 0.29874 0.30798 0.31016 0.31349 0.31639 0.32048 0.33700 0.34609 0.35229 0.35627 0.36092 0.36856 0.37574 0.37847 0.38977 0.39853 0.40071 0.40463 0.40927 0.41372 0.41997 0.42339 0.43101 0.44599 0.44725 0.45534 0.46442 0.47541 0.48057 0.48211 0.48519 0.48646 0.49390 0.50556 0.51831 0.52226 0.52560 0.52910 0.53357 0.54963 0.55646 0.55808 0.56642 0.57243 0.58196 0.60517 0.62412 0.63357 0.63744 0.64529 0.65242 0.65771 0.67666 0.68053 0.69397 0.70007 0.71971 0.72728 0.73521 0.73569 0.75409 0.75928 0.76550 0.77883 0.80091 0.81963 0.82476 0.82809 0.84606 0.84830 0.85161 0.85295 0.86277 0.86906 0.87525 0.87667 0.88513 0.89134 0.90870 0.90977 0.91412 0.92599 0.93803 0.94284 0.95444 0.96151 0.97160 0.98201 0.99174 1.00478 1.01786 1.02799 1.03181 1.05021 1.05495 1.07602 1.08640 1.09403 1.10417 1.13299 1.14143 1.15724 1.18310 1.19309 1.20884 1.22302 1.23250 1.24682 1.25576 1.27882 1.28411 1.28679 1.29796 1.30627 1.32043 1.33788 1.36303 1.42008 1.43718 1.46403 1.46560 1.47990 1.50928 1.51765 1.54610 1.54715 1.56365 1.56683 1.57390 1.57703 1.59850 1.60583 1.62374 1.63441 1.63989 1.65235 1.65974 1.66521 1.67654 1.68181 1.71020 1.73055 1.75152 1.76035 1.77598 1.77957 1.77973 1.79528 1.81288 1.82549 1.83515 1.84878 1.86651 1.87946 1.89505 1.92150 1.96248 1.97546 1.99259 2.02490 2.04129 2.05666 2.07507 2.10849 2.11550 2.12371 2.17283 2.19004 2.25008 2.26287 2.27387 2.27700 2.28215 2.29621 2.31423 2.31841 2.33292 2.34181 2.35919 2.38517 2.44057 2.46253 2.47311 2.47832 2.48377 2.50051 2.50525 2.51925 2.52176 2.54163 2.56847 2.57562 2.59528 2.59738 2.60604 2.63889 2.64839 2.65394 2.68354 2.70136 2.71450 2.75872 2.78768 2.80861 2.81625 2.83608 2.84298 2.86580 2.87232 2.89320 2.91964 2.94659 2.96663 2.97055 2.99320 3.01069 3.05001 3.05618 3.07937 3.09182 3.12057 3.23380 3.26830 3.28165 3.34758 3.40584 3.46353 3.76720 3.81009 3.81288 3.82019 3.82262 3.83052 3.84769 3.93488 3.97162 4.04512 4.21405 4.23206 5.01976 5.05713 5.08982 5.09758 5.11839 5.20100 5.42507 5.46063 5.52534 7.22073 7.99401 9.73217 9.75715 9.78368 9.86048 13.94772 13.97723 14.03125 17.36834 17.37296 17.49945 23.39549 23.68795 23.84344 23.85576 23.97305 23.97870 25.86019 25.88020 25.91557 25.94742 25.95767 25.98957 26.06606 26.14192 26.43745 26.47408 26.66392 26.78033 49.88018 49.89375 49.91413 163.33955 189.19775 215.72190 215.75070 215.78553 215.88626 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.050342 -0.413253 -0.138571 -0.004660 -0.213114 -0.115607 -0.071263 -0.119816 -0.036044 -0.524089 -0.160155 -0.187173 0.872022 -0.501757 -0.606088 0.291584 0.195999 0.220893 0.214843 0.209587 0.175637 0.172849 0.180570 0.168138 0.165341 0.173786 -0.00000 0.2676 0.7221 -5.3610 5.4161 -137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073 -6.0356 8.5564 -2.5208 -4.3553 -14.7911 -2.4073 -6.7504 13.6545 -38.7324 21.0842 -20.7413 -30.2891 -10.7366 -3.2571 -31.4409 1.2394 -3798.8361 -2240.2414 -1124.2798 -43.6870 -124.8709 -19.2951 -40.8233 -60.9875 -15.7332 -987.8917 -821.5117 -564.8213 5.4821 -55.4663 -1.6652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Chlorethoxyfos CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.658346 RMSD=1.313e-09 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.3315733074 -1.3684408199 1.5170946972 0 -2.0841578522 -0.9026224677 -1.7487990778 0 -1.3452922963 1.9160433178 -1.3959948071 0 -3.4926819421 0.7655568944 0.224831986 0 1.8913492934 1.7181832893 1.6900399439 0 1.8417417163 0.1761247136 0.51722927 0 0.3457907557 -0.1596448312 -0.1164632619 0 2.6810114868 0.1549418864 -0.8327883619 0 2.2891927155 -1.1619594662 1.2478111662 0 -0.8527188907 0.0843709789 0.5280664394 0 2.2988589426 0.8128221671 -2.0991333351 0 2.3241560674 -2.4719569053 0.5590357224 0 -1.9137037188 0.4239837295 -0.5558654836 0 2.4262257533 2.3173872766 -2.0330079455 0 2.2203612898 -3.5371407219 1.6216722257 0 -0.7952788492 0.9204489619 1.226266823 0 2.9939237656 0.3813056766 -2.8169693248 0 1.2866264184 0.4918832746 -2.3461684113 0 1.4918541413 -2.5163513042 -0.1444574447 0 3.2663561411 -2.518213787 0.0125161624 0 1.7084791578 2.7571810449 -1.3385897968 0 3.4348973918 2.6107320376 -1.7337406259 0 2.2281962512 2.7216622709 -3.0298746985 0 3.0416685102 -3.4546043504 2.3372915823 0 1.2709311274 -3.4617988803 2.1563107854 0 2.2746226128 -4.5198636938 1.1451451645 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3316,-1.3684,1.5171;-2.0842,-.9026,-1.7488;-1.3453,1.916,-1.396;-3.4927,.7656,.2248;1.8913,1.7182,1.69;1.8417,.1761,.5172;.3458,-.1596,-.1165;2.681,.1549,-.8328;2.2892,-1.162,1.2478;-.8527,.0844,.5281;2.2989,.8128,-2.0991;2.3242,-2.472,.559;-1.9137,.424,-.5559;2.4262,2.3174,-2.033;2.2204,-3.5371,1.6217;-.7953,.9204,1.2263;2.9939,.3813,-2.817;1.2866,.4919,-2.3462;1.4919,-2.5164,-.1445;3.2664,-2.5182,.0125;1.7085,2.7572,-1.3386;3.4349,2.6107,-1.7337;2.2282,2.7217,-3.0299;3.0417,-3.4546,2.3373;1.2709,-3.4618,2.1563;2.2746,-4.5199,1.1451; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorethoxyfos CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 822 A 732 A 732 1087 822 85 85 2044.9590307860 26 26 26 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 -0.0365372836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.383701 0.000000 4.390229 2.935178 0.000000 3.300648 2.943125 2.926086 0.000000 4.465914 5.873576 4.476450 5.660576 0.000000 3.668152 4.659535 4.104257 5.374849 1.938012 0.000000 2.635005 3.020130 2.967397 3.963124 3.029595 1.658969 0.000000 4.893208 4.966322 4.430553 6.293322 3.071148 1.589770 2.462792 0.000000 3.636632 5.307836 5.447320 6.179958 2.940930 1.588846 2.577342 2.493320 0.000000 1.821576 2.770328 2.701789 2.743241 3.398446 2.696044 1.382529 3.787368 3.455862 0.000000 5.569116 4.719780 3.871865 6.240592 3.917088 2.731244 2.948075 1.477321 3.886115 4.167165 0.000000 3.937002 5.217484 6.044960 6.665493 4.361624 2.691990 3.117213 2.994181 1.480448 4.077782 4.225669 0.000000 2.801576 1.792213 1.804204 1.794250 4.604071 3.913609 2.374660 4.610909 4.840744 1.554328 4.503172 5.252517 0.000000 6.348985 5.549126 3.845934 6.522230 3.808704 3.380878 3.759926 2.486285 4.784183 4.721964 1.511394 5.446735 4.960032 0.000000 4.162984 6.068744 7.180349 7.287196 5.266057 3.892491 4.235872 4.457359 2.405410 4.873925 5.724747 1.508173 6.125575 6.904677 0.000000 2.368799 3.719653 2.858318 2.881466 2.840675 2.830306 2.066777 4.112214 3.721674 1.090784 4.543518 4.656661 2.161793 4.790866 5.396345 0.000000 6.368332 5.345687 4.816989 7.174696 4.828669 3.533625 3.820729 2.021418 4.404629 5.106280 1.088398 4.470694 5.403630 2.164553 5.971110 5.567449 0.000000 5.024000 3.696442 3.139754 5.433850 4.261511 2.933752 2.506241 2.085224 4.081302 3.606118 1.090249 4.277970 3.667684 2.174677 5.731375 4.156957 1.774470 0.000000 3.471339 4.238619 5.409424 5.979373 4.632090 2.794580 2.620746 3.003948 2.099652 3.565539 3.944035 1.090688 4.518036 5.273016 2.166090 4.349880 4.218406 3.733514 0.000000 4.972594 5.860065 6.550866 7.517501 4.759390 3.089291 3.756220 2.864076 2.078516 4.899594 4.060901 1.090213 5.984363 5.317239 2.172947 5.458431 4.060470 4.306206 1.781432 0.000000 5.866652 5.286448 3.168016 5.784715 3.207110 3.181772 3.443601 2.823704 4.731423 4.145848 2.169679 5.596778 4.379118 1.091236 6.974501 4.027515 3.079409 2.514905 5.411379 5.664120 0.000000 7.008637 6.542466 4.842198 7.431826 3.860241 3.678631 4.453443 2.722309 4.943227 5.466436 2.157910 5.685446 5.897185 1.092259 7.108462 5.432595 2.517575 3.078905 5.708609 5.420692 1.777108 0.000000 7.076428 5.776936 4.011036 6.866434 4.837151 4.383042 4.509251 3.408854 5.777961 5.395024 2.124840 6.313728 5.343724 1.093799 7.798049 5.522727 2.471626 2.515139 6.025331 6.147375 1.769693 1.774372 0.000000 4.914270 7.034404 7.875704 8.060396 5.338530 4.234931 4.913800 4.817500 2.647529 5.564521 6.200368 2.154673 6.926003 7.265960 1.092460 5.924325 6.425176 6.371007 3.072673 2.516325 7.340012 7.315479 8.222802 0.000000 3.400555 5.749425 6.955910 6.655310 5.237799 4.030744 4.114074 4.899373 2.674227 4.442566 6.118646 2.154149 5.709388 7.230774 1.092214 4.933386 6.517029 5.992009 2.497241 3.077000 7.147132 7.529335 8.126996 1.779977 0.000000 4.803588 6.360685 7.809102 7.876830 6.273519 4.757517 4.931892 5.092267 3.359505 5.600002 6.242072 2.130704 6.699040 7.541329 1.093511 6.247230 6.343280 6.187327 2.507960 2.504593 7.710048 7.776864 8.358986 1.773232 1.774642 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8158,-2.3357,.5873;-2.2959,-.4638,-1.8116;-2.0516,1.8354,-.0034;-3.562,-.5229,.8446;1.7255,.9489,2.2296;1.7316,.2972,.4045;.2296,-.0514,-.2077;2.265,1.2106,-.7824;2.5659,-1.0446,.2375;-.8355,-.5148,.542;1.5133,2.2982,-1.4416;2.7081,-1.7373,-1.0632;-2.1409,.0358,-.0974;1.3624,3.5165,-.56;3.0291,-3.1808,-.7666;-.7968,-.1856,1.5812;2.1159,2.5113,-2.3226;.5521,1.8919,-1.7572;1.7734,-1.6334,-1.6156;3.5096,-1.2344,-1.6047;.7317,3.3163,.3077;2.3361,3.8724,-.2162;.8911,4.3087,-1.1488;3.9484,-3.2631,-.1822;2.2127,-3.6559,-.2183;3.1709,-3.7137,-1.7109; 0.3987255 0.2600121 0.2096212 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= 732 RedAO= T EigKep= 7.58D-06 NBF= 732 NBsUse= 732 1.00D-06 EigRej= -1.00D+00 NBFU= 732 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= 814 814 814 814 814 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.66124991611 -3041.74461233647 -0.083362420355 -3041.74074742698 0.003864909489 -3041.74744706375 -0.006699636777 -3041.74756159629 -0.000114532539 -3041.74758337037 -0.000021774074 -3041.74758455765 -0.000001187286 -3041.74758459355 -0.000000035900 -3041.74758460828 -0.000000014728 -3041.74758460845 -0.000000000173 -3041.74758460866 -0.000000000210 -3041.74758460850 0.000000000164 -3041.74758461 12 3.034130920742e+03 -1.130256431045e+04 3.181754804041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548381790 LenY= 7547705284 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. PT4927S 2024-08-23T06:53:46.000 -101.58348 -101.58191 -101.58168 -101.56400 -88.82026 -77.20577 -19.19068 -19.16818 -19.16760 -10.37989 -10.33343 -10.23358 -10.23172 -10.15999 -10.15978 -9.49824 -9.49672 -9.49654 -9.47902 -7.90783 -7.26282 -7.26128 -7.26109 -7.25292 -7.25281 -7.25136 -7.25134 -7.25122 -7.25107 -7.24298 -7.23406 -7.23386 -6.68171 -5.87137 -5.86509 -5.86483 -4.84529 -4.84393 -4.84176 -1.11992 -1.07086 -1.04352 -0.95748 -0.86773 -0.85355 -0.85006 -0.79045 -0.76426 -0.74565 -0.72728 -0.65361 -0.63378 -0.63026 -0.59515 -0.55334 -0.53686 -0.51889 -0.50956 -0.48810 -0.48516 -0.47718 -0.46735 -0.45952 -0.43348 -0.42601 -0.40259 -0.39571 -0.39293 -0.38351 -0.37740 -0.37169 -0.36959 -0.36033 -0.35587 -0.34785 -0.34728 -0.34496 -0.33797 -0.33243 -0.33044 -0.32477 -0.32248 -0.31764 -0.26469 -0.26114 -0.06011 -0.04358 -0.02482 -0.00210 0.00040 0.00974 0.01492 0.01774 0.02402 0.02628 0.02906 0.03932 0.04237 0.04411 0.04926 0.05142 0.05687 0.06422 0.06626 0.07086 0.07247 0.07522 0.07754 0.08095 0.08351 0.08970 0.09397 0.09796 0.09994 0.10257 0.10637 0.10901 0.11088 0.11375 0.11655 0.12489 0.12662 0.12753 0.13201 0.13354 0.13590 0.14194 0.14645 0.15201 0.15695 0.15857 0.15957 0.16635 0.16839 0.17290 0.17585 0.18326 0.18543 0.18998 0.19283 0.19594 0.19810 0.20517 0.21324 0.21360 0.21840 0.22252 0.22791 0.23402 0.23817 0.23963 0.24420 0.25046 0.25395 0.25528 0.26137 0.26936 0.27235 0.27440 0.27781 0.28194 0.28345 0.28892 0.29260 0.29906 0.30016 0.30437 0.30507 0.31144 0.31277 0.31860 0.32306 0.32494 0.32913 0.32928 0.33446 0.33931 0.34094 0.34454 0.34864 0.35379 0.35955 0.36346 0.36440 0.37152 0.37265 0.38293 0.38579 0.39078 0.39241 0.39667 0.39854 0.40085 0.40474 0.41169 0.41757 0.41988 0.42502 0.42856 0.43437 0.43762 0.44042 0.44424 0.45437 0.46157 0.46584 0.46969 0.47742 0.48305 0.48997 0.49623 0.50134 0.51180 0.51620 0.52315 0.53347 0.53937 0.54632 0.54954 0.55620 0.56246 0.56630 0.57373 0.57707 0.58396 0.58888 0.58912 0.59499 0.60229 0.61131 0.61360 0.61862 0.61982 0.62993 0.63105 0.64196 0.64933 0.65865 0.66040 0.67132 0.67627 0.68719 0.69653 0.70252 0.70926 0.71159 0.71819 0.72784 0.73154 0.74098 0.74488 0.75171 0.75839 0.76905 0.77087 0.77429 0.78932 0.79446 0.79967 0.81483 0.81648 0.82953 0.83718 0.84095 0.85763 0.86015 0.86826 0.87446 0.88529 0.88896 0.89872 0.90433 0.91550 0.92578 0.93702 0.94558 0.94882 0.96557 0.97437 0.99048 0.99912 1.00141 1.01018 1.01978 1.03319 1.04181 1.05043 1.05469 1.05999 1.06703 1.07503 1.07667 1.08824 1.09037 1.09820 1.10042 1.11122 1.11205 1.11780 1.12631 1.13159 1.13556 1.13728 1.14238 1.14715 1.15084 1.15914 1.16403 1.16682 1.17010 1.17151 1.17953 1.18057 1.18434 1.18702 1.19364 1.19632 1.20765 1.21282 1.21509 1.21827 1.22146 1.23031 1.23683 1.23861 1.25196 1.25762 1.26225 1.27098 1.27663 1.28667 1.29033 1.29480 1.30237 1.30887 1.32499 1.32910 1.33033 1.33992 1.34409 1.34860 1.36303 1.36778 1.36944 1.37088 1.37919 1.38447 1.39148 1.39662 1.41919 1.42143 1.42854 1.43387 1.44025 1.44654 1.45947 1.46786 1.47321 1.47679 1.50040 1.50783 1.51922 1.52520 1.52996 1.53570 1.54567 1.55371 1.57008 1.58228 1.60173 1.62089 1.63555 1.63994 1.65227 1.67101 1.68087 1.68923 1.69347 1.71827 1.71975 1.72777 1.74260 1.75782 1.77427 1.78188 1.80415 1.81458 1.82982 1.83535 1.85138 1.86312 1.87012 1.88800 1.89520 1.91720 1.92130 1.92677 1.94865 1.96555 1.97746 1.98408 1.99957 2.00677 2.02025 2.03212 2.04322 2.05126 2.05756 2.06326 2.06479 2.07256 2.07557 2.08325 2.09447 2.09674 2.10332 2.11045 2.11601 2.12688 2.13559 2.14263 2.14913 2.15387 2.15880 2.16964 2.18364 2.18817 2.20982 2.21258 2.21853 2.22522 2.23977 2.24238 2.24491 2.26011 2.27436 2.27975 2.29551 2.30219 2.31290 2.32413 2.33517 2.34241 2.35532 2.36356 2.38833 2.40587 2.41195 2.41719 2.43460 2.44689 2.45426 2.46150 2.46954 2.47590 2.49959 2.50629 2.51813 2.52706 2.55694 2.58810 2.63002 2.65648 2.68260 2.69145 2.70987 2.72514 2.74779 2.76671 2.78675 2.80204 2.83790 2.86250 2.89229 2.89549 2.90694 2.92029 2.93356 2.95103 2.95987 2.97154 2.97382 2.98002 3.00278 3.02995 3.05436 3.05734 3.07450 3.07954 3.09871 3.10406 3.11379 3.13319 3.14051 3.17003 3.19003 3.19637 3.20760 3.21725 3.23554 3.23606 3.24603 3.27484 3.28701 3.29226 3.31271 3.32695 3.34260 3.36000 3.37183 3.38014 3.39244 3.40726 3.43186 3.45213 3.50694 3.52951 3.55602 3.57175 3.60611 3.61445 3.61841 3.63159 3.64353 3.65533 3.66256 3.67640 3.69916 3.71044 3.72345 3.73942 3.75317 3.81544 3.82966 3.83954 3.85392 3.85896 3.87461 3.90000 3.93863 3.94712 3.96799 3.97434 4.06485 4.07514 4.09505 4.11037 4.15014 4.17502 4.21375 4.21977 4.24362 4.30083 4.30175 4.31054 4.32183 4.32355 4.32568 4.36618 4.37213 4.38771 4.38932 4.40656 4.42769 4.45808 4.47502 4.50617 4.52490 4.53331 4.55922 4.57122 4.58363 4.59857 4.62657 4.64156 4.67231 4.68291 4.69957 4.70880 4.71879 4.73399 4.75591 4.78463 4.82451 4.85931 4.88183 5.08391 5.10442 5.11103 5.14072 5.14946 5.15499 5.15915 5.16907 5.17633 5.18379 5.18911 5.19560 5.19839 5.21374 5.21810 5.22762 5.23517 5.24833 5.25150 5.25993 5.26884 5.30109 5.30534 5.31432 5.31903 5.32678 5.36233 5.37806 5.40417 5.42986 5.43831 5.46732 5.49620 5.52647 5.53619 5.54265 5.55764 5.57959 5.61342 5.61932 5.63295 5.65322 5.68380 5.70459 5.74993 5.75856 5.76613 5.77874 5.78364 5.81814 5.83224 5.85131 5.86480 5.91363 5.93854 5.95505 6.00309 6.22304 6.30029 6.34421 6.40086 6.56479 7.11139 7.12744 7.20490 7.20869 7.21628 7.22405 7.30283 7.37455 7.40363 7.42153 7.43425 7.47311 7.55661 7.71140 7.72035 7.72463 7.75172 7.86264 7.87898 7.88234 7.96281 7.97596 8.09565 8.19260 8.21159 8.22184 8.22929 8.24714 8.28218 8.29487 8.36898 8.38405 9.99619 10.01365 10.04739 10.07305 14.22944 14.28519 14.29965 14.37556 14.40717 14.40892 14.42679 14.44659 14.46194 14.47828 14.53050 14.58360 14.68131 14.78616 14.82361 14.87726 14.89915 14.97533 17.48951 17.52983 17.82918 23.77780 24.22133 24.23846 24.27031 24.50832 24.52129 26.03505 26.09689 26.19128 26.25416 26.34383 26.51843 26.69085 26.77262 27.94521 28.06233 28.13136 28.24422 50.16687 50.17112 50.19694 164.37728 189.40732 216.02634 216.04817 216.09598 216.13084 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H -0.590918 -0.611053 -0.600902 -0.495558 -0.745832 1.005478 -0.285561 -0.592501 -0.492402 0.762992 0.058320 0.216359 1.390778 -0.444362 -0.637918 0.244115 0.171444 0.223122 0.213004 0.186033 0.184815 0.165583 0.170714 0.163621 0.174865 0.165763 -0.00000 0.4253 0.6735 -5.4228 5.4810 -135.5162 -122.1664 -133.0452 -4.4180 -14.4374 -2.4967 -5.2736 8.0762 -2.8026 -4.4180 -14.4374 -2.4967 -4.3873 13.0866 -38.5922 20.9580 -20.1326 -30.0707 -10.5780 -3.2148 -30.4718 0.6560 -3765.5705 -2243.4731 -1124.3400 -42.5598 -121.3832 -19.0485 -39.7589 -58.9189 -16.3408 -982.9810 -816.9479 -564.7905 3.7878 -53.2632 -1.1933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Chlorethoxyfos CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.7475846 RMSD=2.235e-09 Dipole=0.3747796,-1.0018363,-1.8724087 Quadrupole=-3.4535067,4.7678232,-1.3143165,-6.304951,-8.9263472,-4.439472 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.3315733074 -1.3684408199 1.5170946972 0 -2.0841578522 -0.9026224677 -1.7487990778 0 -1.3452922963 1.9160433178 -1.3959948071 0 -3.4926819421 0.7655568944 0.224831986 0 1.8913492934 1.7181832893 1.6900399439 0 1.8417417163 0.1761247136 0.51722927 0 0.3457907557 -0.1596448312 -0.1164632619 0 2.6810114868 0.1549418864 -0.8327883619 0 2.2891927155 -1.1619594662 1.2478111662 0 -0.8527188907 0.0843709789 0.5280664394 0 2.2988589426 0.8128221671 -2.0991333351 0 2.3241560674 -2.4719569053 0.5590357224 0 -1.9137037188 0.4239837295 -0.5558654836 0 2.4262257533 2.3173872766 -2.0330079455 0 2.2203612898 -3.5371407219 1.6216722257 0 -0.7952788492 0.9204489619 1.226266823 0 2.9939237656 0.3813056766 -2.8169693248 0 1.2866264184 0.4918832746 -2.3461684113 0 1.4918541413 -2.5163513042 -0.1444574447 0 3.2663561411 -2.518213787 0.0125161624 0 1.7084791578 2.7571810449 -1.3385897968 0 3.4348973918 2.6107320376 -1.7337406259 0 2.2281962512 2.7216622709 -3.0298746985 0 3.0416685102 -3.4546043504 2.3372915823 0 1.2709311274 -3.4617988803 2.1563107854 0 2.2746226128 -4.5198636938 1.1451451645