Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dicrotophos CONF44 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 63 63 434 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C8H16NO5P)] C1[X(C8H16NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 221.0630609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1277,.0368,-.4496;-.9218,-.5606,-1.3211;-2.297,-1.0714,.6714;-1.5597,1.2702,.378;-3.2866,.3326,-1.314;3.2664,-1.1931,-.6085;3.1317,.6187,.7318;.3161,-.9417,-.8096;1.217,.0098,-.5745;2.6113,-.2561,-.1464;.4462,-2.414,-.6631;4.5325,.543,1.0921;2.3458,1.5823,1.4773;-3.2664,-.9118,1.7189;-1.4909,2.5713,-.2249;.9458,1.0444,-.7492;.4749,-2.8893,-1.6461;1.3458,-2.6949,-.1261;-.4133,-2.8239,-.1331;5.1247,.1281,.2819;4.9011,1.5471,1.2973;4.6884,-.0653,1.9857;2.66,1.5687,2.5209;2.4804,2.5958,1.0953;1.287,1.3397,1.4584;-3.3188,-1.8621,2.242;-4.2497,-.673,1.3149;-2.9573,-.1341,2.4159;-.9446,2.5493,-1.168;-.9596,3.2106,.4744;-2.4893,2.9729,-.3916; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488888/Gau-414240.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488888/" 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 Dicrotophos CONF44 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 8 14 15 10 10 12 13 9 11 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6032 1.5853 1.5902 1.4758 1.3927 1.4361 1.4356 1.2331 1.3444 1.4484 1.4498 1.3313 1.4853 1.4826 1.0837 1.0922 1.0846 1.0897 1.086 1.0892 1.0922 1.0899 1.0915 1.0864 1.0861 1.0896 1.089 1.0902 1.0863 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 10 10 12 2 2 9 8 8 10 6 6 7 8 8 8 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 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 3 4 5 4 5 5 8 14 15 12 13 13 9 11 11 10 16 16 7 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 101.7874 107.6544 110.3014 102.2584 118.059 115.457 124.8142 120.6788 120.101 120.1879 123.963 115.5325 118.084 112.6682 129.1855 123.9977 118.9859 116.9439 122.2509 121.8515 115.8417 110.1703 112.2199 110.5896 108.1273 107.1432 108.4207 111.2141 109.0279 111.7637 107.9468 108.6484 108.1185 109.1373 111.7394 111.7709 108.1347 107.1454 108.7442 106.6576 111.289 110.7705 109.074 109.2846 109.6902 111.6542 106.6494 110.772 108.8834 109.5399 109.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 11 11 2 2 2 9 9 9 8 8 16 16 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 14 14 14 15 15 15 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 10 8 8 8 14 14 14 15 15 15 9 11 26 27 28 29 30 31 6 9 6 9 20 21 22 20 21 22 23 24 25 23 24 25 10 16 10 16 17 18 19 17 18 19 6 7 6 7 -53.9776 53.1218 179.8981 177.8999 66.6536 -61.2446 84.5234 -168.7067 -39.1716 -80.2911 102.3151 169.8728 51.0125 -71.2998 -54.0619 -172.8901 68.3138 4.6584 -172.6682 -168.5852 14.0882 28.6988 147.6131 -92.922 -157.5091 -38.5948 80.8701 134.1487 -106.3098 15.8154 -39.3804 80.1611 -157.7137 -174.3645 2.4393 2.5324 179.3362 68.2471 -171.2153 -50.0109 -108.7861 11.7515 132.9559 39.3081 -143.3536 -137.5556 39.7827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 449 A 434 A 682 449 1262.0553060136 31 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= 434 RedAO= T EigKep= 3.28D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00128 0.00179 0.00290 0.00322 0.01106 0.01294 0.01426 0.01925 0.02222 0.02282 0.02352 0.02648 0.03135 0.03795 0.05314 0.07322 0.07429 0.07495 0.07681 0.07684 0.07717 0.10187 0.10237 0.10674 0.10718 0.11994 0.13169 0.14032 0.14687 0.14934 0.15905 0.15948 0.15967 0.15987 0.16003 0.16006 0.16014 0.16024 0.16050 0.16089 0.16138 0.16190 0.16321 0.16517 0.17443 0.21641 0.22809 0.23119 0.23251 0.24753 0.24865 0.25374 0.27220 0.29847 0.32247 0.34113 0.34374 0.34552 0.34611 0.34681 0.34799 0.34825 0.34861 0.34909 0.34913 0.34936 0.35108 0.35195 0.35260 0.35319 0.35808 0.36584 0.37656 0.38178 0.39246 0.40081 0.41356 0.42972 0.45188 0.51551 0.53860 0.54596 0.59222 0.63527 0.86414 0.91581 -2.50704632e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.04266 3.00451 3.01448 2.80854 2.67472 2.75825 2.75486 2.36119 2.55314 2.76307 2.76893 2.51886 2.80884 2.80838 2.04553 2.06878 2.05530 2.06553 2.05647 2.06112 2.06870 2.06545 2.06605 2.05374 2.05466 2.06109 2.06056 2.06132 2.05493 2.06007 1.78260 1.88596 1.91753 1.78331 2.05697 2.01640 2.16833 2.12046 2.12107 2.08694 2.16954 2.01607 2.04357 1.96395 2.27534 2.16618 2.06710 2.04987 2.12713 2.12354 2.03160 1.91224 1.94197 1.91254 1.90175 1.87775 1.91642 1.92547 1.89524 1.93960 1.90380 1.90191 1.89731 1.90027 1.93114 1.94339 1.89488 1.88465 1.90829 1.84192 1.92113 1.91575 1.92347 1.92583 1.93371 1.92800 1.84355 1.91398 1.92083 1.92856 1.92727 -1.02609 0.84629 3.06036 3.04280 1.09218 -1.13813 1.49578 -2.91552 -0.65958 -1.43189 1.73403 3.10681 1.03164 -1.10120 -0.94313 -3.01969 1.18660 0.04119 -3.05518 -2.93691 0.24990 0.58869 2.67425 -1.52286 -2.70243 -0.61688 1.46920 2.19680 -2.00525 0.12083 -0.78729 1.29385 -2.86326 -3.10167 0.04969 0.01044 -3.12139 1.08762 -3.09148 -0.96879 -2.02555 0.07853 2.20122 0.75514 -2.43158 -2.39613 0.70034 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00004 -0.00004 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00006 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00012 0.00014 0.00012 -0.00036 -0.00038 -0.00038 0.00004 0.00004 0.00006 0.00021 0.00020 0.00007 0.00006 0.00007 -0.00025 -0.00027 -0.00027 -0.00008 -0.00006 0.00016 0.00018 0.00045 0.00044 0.00045 0.00023 0.00022 0.00023 -0.00015 -0.00014 -0.00014 0.00008 0.00009 0.00010 -0.00000 -0.00002 0.00000 -0.00001 0.00010 0.00010 0.00012 0.00009 0.00009 0.00011 -0.00033 -0.00035 -0.00032 -0.00034 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00012 -0.00014 -0.00005 -0.00004 -0.00006 -0.00012 -0.00010 -0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 -0.00018 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00008 0.00008 0.00009 0.00009 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00004 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00010 0.00013 0.00011 -0.00035 -0.00036 -0.00037 0.00006 0.00006 0.00007 0.00009 0.00006 0.00002 0.00002 0.00002 -0.00037 -0.00037 -0.00037 -0.00009 -0.00006 0.00015 0.00017 0.00050 0.00049 0.00051 0.00029 0.00028 0.00030 -0.00030 -0.00029 -0.00031 -0.00008 -0.00007 -0.00008 0.00000 -0.00002 0.00003 0.00001 0.00011 0.00012 0.00012 0.00008 0.00009 0.00009 -0.00025 -0.00028 -0.00022 -0.00025 3.04266 3.00449 3.01446 2.80855 2.67473 2.75823 2.75485 2.36120 2.55315 2.76307 2.76893 2.51886 2.80883 2.80838 2.04553 2.06879 2.05531 2.06553 2.05648 2.06112 2.06870 2.06546 2.06605 2.05375 2.05467 2.06110 2.06057 2.06132 2.05494 2.06007 1.78260 1.88597 1.91752 1.78333 2.05697 2.01639 2.16833 2.12050 2.12108 2.08690 2.16954 2.01608 2.04357 1.96394 2.27535 2.16620 2.06707 2.04987 2.12712 2.12354 2.03161 1.91225 1.94198 1.91254 1.90174 1.87775 1.91642 1.92547 1.89524 1.93961 1.90380 1.90189 1.89731 1.90028 1.93114 1.94340 1.89488 1.88464 1.90828 1.84193 1.92113 1.91575 1.92347 1.92583 1.93371 1.92799 1.84355 1.91400 1.92083 1.92856 1.92727 -1.02598 0.84641 3.06047 3.04246 1.09183 -1.13850 1.49584 -2.91546 -0.65951 -1.43180 1.73409 3.10683 1.03166 -1.10118 -0.94350 -3.02006 1.18623 0.04111 -3.05524 -2.93677 0.25008 0.58920 2.67474 -1.52235 -2.70214 -0.61659 1.46949 2.19649 -2.00554 0.12053 -0.78737 1.29378 -2.86333 -3.10166 0.04967 0.01047 -3.12138 1.08773 -3.09137 -0.96868 -2.02547 0.07862 2.20131 0.75489 -2.43185 -2.39636 0.70009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001272 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.625530e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 8 14 15 10 10 12 13 9 11 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6101 1.5899 1.5952 1.4862 1.4154 1.4596 1.4578 1.2495 1.3511 1.4622 1.4653 1.3329 1.4864 1.4861 1.0825 1.0948 1.0876 1.093 1.0882 1.0907 1.0947 1.093 1.0933 1.0868 1.0873 1.0907 1.0904 1.0908 1.0874 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 10 10 12 2 2 9 8 8 10 6 6 7 8 8 8 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 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 3 4 5 4 5 5 8 14 15 12 13 13 9 11 11 10 16 16 7 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1356 108.0576 109.8664 102.1763 117.8556 115.531 124.2362 121.4933 121.5283 119.5729 124.3053 115.5121 117.088 112.5263 130.3674 124.1128 118.4359 117.4491 121.8756 121.6698 116.4023 109.5634 111.2668 109.5805 108.9621 107.5872 109.8029 110.3212 108.5894 111.1308 109.08 108.9712 108.7077 108.8772 110.6463 111.3478 108.5686 107.9825 109.3369 105.5344 110.0725 109.7642 110.2067 110.342 110.7936 110.4665 105.6277 109.6631 110.0553 110.4984 110.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 11 11 2 2 2 9 9 9 8 8 16 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 14 14 14 15 15 15 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 8 8 8 14 14 14 15 15 15 9 11 26 27 28 29 30 31 6 9 6 9 20 21 22 20 21 22 23 24 25 23 24 25 10 16 10 16 17 18 19 17 18 19 6 7 6 -58.7903 48.4886 175.3455 174.3396 62.5775 -65.2101 85.7021 -167.0471 -37.7911 -82.041 99.3525 178.0071 59.1086 -63.0939 -54.0372 -173.0157 67.9873 2.3601 -175.0489 -168.2726 14.3184 33.7296 153.2231 -87.2536 -154.838 -35.3444 84.1788 125.8672 -114.8921 6.9232 -45.1085 74.1322 -164.0524 -177.7124 2.8471 0.5981 -178.8424 62.3161 -177.1289 -55.5078 -116.0555 4.4994 126.1206 43.2661 -139.3191 -137.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0304743167 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 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1277,.0368,-.4496;-.9219,-.5606,-1.3211;-2.297,-1.0714,.6714;-1.5597,1.2702,.378;-3.2866,.3326,-1.314;3.2664,-1.1931,-.6085;3.1317,.6187,.7318;.3161,-.9417,-.8096;1.217,.0098,-.5745;2.6113,-.2561,-.1464;.4462,-2.414,-.6631;4.5325,.543,1.0921;2.3458,1.5823,1.4773;-3.2664,-.9118,1.7189;-1.4909,2.5713,-.2249;.9458,1.0444,-.7492;.4749,-2.8893,-1.6461;1.3458,-2.6949,-.1261;-.4132,-2.8239,-.1331;5.1248,.1282,.2819;4.9011,1.5471,1.2973;4.6885,-.0653,1.9857;2.66,1.5687,2.5209;2.4804,2.5958,1.0953;1.287,1.3397,1.4584;-3.3188,-1.8621,2.242;-4.2497,-.673,1.3149;-2.9573,-.1341,2.4159;-.9446,2.5493,-1.168;-.9596,3.2106,.4744;-2.4893,2.9729,-.3916; 0.000000 1.603207 0.000000 1.585341 2.474265 0.000000 1.590204 2.577862 2.472363 0.000000 1.475804 2.527863 2.625329 2.593113 0.000000 5.534777 4.295282 5.710066 5.507461 6.765214 0.000000 5.421687 4.694256 5.685994 4.749575 6.742543 2.257662 0.000000 2.656904 1.392652 3.006453 3.133951 3.854654 2.967799 3.569047 0.000000 3.347079 2.336116 3.881956 3.194627 4.575346 2.376621 2.396475 1.331290 0.000000 4.757701 3.735773 5.042369 4.472371 6.041201 1.233100 1.344354 2.485536 1.482633 0.000000 3.560469 2.395805 3.333036 4.322154 4.679975 3.073617 4.284224 1.485277 2.545010 3.100193 0.000000 6.854949 6.065565 7.030302 6.176831 8.183659 2.740240 1.448382 4.857831 3.748902 2.421423 5.340603 0.000000 5.110178 4.806347 5.408109 4.069315 6.409243 3.591755 1.449763 3.964915 2.820802 2.467133 4.915324 2.451482 0.000000 2.626582 3.855086 1.436096 3.077632 3.278361 6.940686 6.652167 4.385038 5.119529 6.201344 4.659838 7.958073 6.146183 0.000000 2.622920 3.366646 3.836929 1.435634 3.069614 6.078669 5.108466 3.993604 3.743825 4.982889 5.366401 6.490759 4.312392 4.366035 0.000000 3.248305 2.528112 4.124435 2.756684 4.328925 3.226652 2.674430 2.084468 1.083701 2.197427 3.495415 4.062748 2.684588 5.259392 2.923059 0.000000 4.094706 2.734828 4.044650 5.053454 4.963877 3.427249 5.001822 2.125495 3.178633 3.707649 1.092219 5.978440 5.766342 5.406557 5.975128 4.062004 0.000000 4.430724 3.335464 4.067173 4.941417 5.660051 2.485344 3.860707 2.144961 2.744658 2.747650 1.084618 4.703496 4.676024 5.277822 5.982424 3.811902 1.762524 0.000000 3.350005 2.606190 2.695769 4.282140 4.428785 4.052811 5.016525 2.128833 3.298829 3.967558 1.089722 6.107127 5.442446 3.902107 5.502501 4.146109 1.755589 1.763761 0.000000 7.289778 6.293288 7.528172 6.781986 8.563905 2.447836 2.101297 5.045691 4.002260 2.578449 5.407797 1.085966 3.356454 8.576549 7.070594 4.400700 5.868804 4.734620 6.289359 0.000000 7.398386 6.723478 7.685129 6.531746 8.679467 3.716572 2.076702 5.626315 4.409026 3.252535 6.275319 1.089153 2.561821 8.539982 6.650123 4.481639 6.923578 5.714973 7.028073 1.759115 0.000000 7.238820 6.531143 7.178906 6.588451 8.639953 3.166071 2.112737 5.263009 4.314092 2.982747 5.525328 1.092156 2.908713 8.004181 7.072705 4.766396 6.238483 4.748487 6.174685 1.769357 1.766041 0.000000 5.838876 5.667851 5.912926 4.742081 7.183135 4.217594 2.079861 4.784174 3.754182 3.232159 5.558821 2.568951 1.089935 6.474385 5.076930 3.729244 6.481627 5.187644 5.981897 3.628098 2.553463 2.659080 0.000000 5.492645 5.232287 6.037500 4.312065 6.647193 4.228064 2.113155 4.563645 3.327397 3.113287 5.685790 2.902635 1.091508 6.761441 4.185046 2.857244 6.451585 5.547130 6.265376 3.707264 2.645862 3.570719 1.766330 0.000000 4.122900 4.026911 4.390689 3.045674 5.442361 3.821652 2.109609 3.360297 2.430271 2.622194 4.392976 3.361799 1.086409 5.086299 3.473838 2.253316 5.308628 4.334972 4.770661 4.192857 3.623589 3.717739 1.751112 1.770251 0.000000 3.502779 4.487192 2.033743 4.047272 4.178918 7.206772 7.074112 4.834454 5.657746 6.591656 4.787422 8.291480 6.673566 1.086073 5.392754 5.965111 5.528502 5.297113 3.874058 8.893600 8.948830 8.210359 6.898827 7.403940 5.663843 0.000000 2.849666 4.246878 2.094241 3.448209 2.974928 7.775758 7.516202 5.043104 5.824191 7.027339 5.384775 8.868775 6.972394 1.089599 4.528507 5.848445 6.000141 6.121621 4.630514 9.465189 9.416305 8.983898 7.363691 7.485159 5.892989 1.772065 0.000000 2.988097 4.276686 2.087496 2.842297 3.773423 7.000212 6.362261 4.665992 5.136923 6.131076 5.124661 7.635937 5.652471 1.089046 4.055042 5.161566 5.989203 5.615665 4.494932 8.363151 8.113715 7.658164 5.870672 6.226160 4.593845 1.773931 1.781256 0.000000 2.868567 3.113766 4.280411 2.098723 3.228071 5.661372 4.894120 3.728989 3.387271 4.643137 5.179213 6.255522 4.331285 5.069943 1.090194 2.452304 5.641073 5.816612 5.497663 6.693368 6.422933 6.965135 5.250060 4.105455 3.652604 6.060203 5.241418 4.908829 0.000000 3.505922 4.177014 4.490316 2.033407 4.110542 6.198783 4.850068 4.529737 4.010363 5.015544 5.908242 6.136857 3.818858 4.885092 1.086300 3.133799 6.615375 6.367943 6.089561 6.823382 6.147566 6.701976 4.470596 3.549222 3.084843 5.867107 5.158864 4.352894 1.770631 0.000000 2.958912 3.975756 4.186068 2.087031 2.908262 7.108506 6.196737 4.834227 4.748670 6.041794 6.140882 7.577003 5.367066 4.488767 1.088940 3.955656 6.687719 6.848526 6.162747 8.155981 7.713821 8.148753 6.080302 5.200990 4.511169 5.567921 4.393653 4.213665 1.780008 1.773780 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1631,-.0104,-.2957;-1.0561,-.915,-1.0215;-2.2654,-.7029,1.1267;-1.4893,1.3863,.0564;-3.3844,.0645,-1.1208;3.1585,-1.5232,-.4586;3.1942,.6206,.2485;.2104,-1.1852,-.5093;1.1555,-.2588,-.6535;2.5738,-.4544,-.2681;.3102,-2.5433,.0837;4.6184,.584,.5093;2.505,1.8102,.7085;-3.1342,-.1718,2.1394;-1.4361,2.4289,-.9291;.9001,.683,-1.1248;.2389,-3.3021,-.6987;1.2449,-2.6919,.6135;-.5109,-2.7197,.778;5.1251,-.0946,-.1704;5.0325,1.5802,.3597;4.8345,.2769,1.5349;2.9089,2.1052,1.6769;2.6347,2.6452,.0176;1.442,1.6324,.8456;-3.1679,-.9074,2.9377;-4.1418,-.0171,1.7549;-2.7428,.7661,2.5309;-.9754,2.084,-1.855;-.8273,3.2241,-.5084;-2.4332,2.8128,-1.1393; 0.9133077 0.3054573 0.2733157 -77.21587 -19.18014 -19.17165 -19.17027 -19.11033 -19.09618 -14.35007 -10.28020 -10.26039 -10.22527 -10.22439 -10.19398 -10.19082 -10.17856 -10.16679 -6.69636 -4.85906 -4.85831 -4.85688 -1.13141 -1.07330 -1.05987 -1.05136 -0.99921 -0.94621 -0.81394 -0.74578 -0.73629 -0.71802 -0.70952 -0.69555 -0.64555 -0.58003 -0.55736 -0.53970 -0.52336 -0.51323 -0.49952 -0.48608 -0.48158 -0.47321 -0.46602 -0.45541 -0.45065 -0.44561 -0.43649 -0.41535 -0.40835 -0.40287 -0.40077 -0.39281 -0.38768 -0.38136 -0.37445 -0.36622 -0.35624 -0.34583 -0.33743 -0.32506 -0.31652 -0.28491 -0.26207 -0.25141 -0.03578 -0.00146 0.01313 0.01797 0.02274 0.03218 0.03497 0.04002 0.04390 0.04908 0.05092 0.05600 0.06115 0.06445 0.06954 0.07499 0.07775 0.08129 0.08621 0.08703 0.09680 0.09935 0.10032 0.10480 0.11090 0.11488 0.11705 0.12083 0.12715 0.12910 0.13294 0.13781 0.14344 0.14436 0.14746 0.15397 0.15805 0.16968 0.17492 0.17671 0.18293 0.18428 0.19380 0.19591 0.19961 0.20140 0.20539 0.20830 0.21218 0.21486 0.22227 0.22305 0.22720 0.23516 0.23927 0.24375 0.24924 0.25056 0.25762 0.26098 0.26325 0.27013 0.27096 0.27203 0.28091 0.28808 0.29172 0.29334 0.29710 0.29790 0.30748 0.30781 0.31834 0.32276 0.32540 0.33228 0.34253 0.34503 0.35247 0.35998 0.36007 0.36547 0.37233 0.38123 0.38656 0.39728 0.40149 0.41125 0.41327 0.42308 0.43417 0.44116 0.45873 0.46489 0.47617 0.48182 0.48404 0.48973 0.50449 0.51010 0.52075 0.52553 0.53321 0.53858 0.55201 0.55651 0.57210 0.57740 0.58927 0.60626 0.61663 0.62195 0.63155 0.63481 0.64374 0.64867 0.65465 0.66732 0.67084 0.67804 0.67882 0.68801 0.69592 0.70266 0.71397 0.71760 0.72931 0.73438 0.73747 0.74542 0.74932 0.75771 0.77174 0.78277 0.80695 0.82478 0.83517 0.86756 0.88140 0.88763 0.90923 0.91607 0.93083 0.95114 0.95747 0.97904 0.99038 1.00315 1.01887 1.02679 1.03480 1.05510 1.05817 1.06691 1.09911 1.11401 1.11899 1.14110 1.14366 1.15264 1.15970 1.17070 1.18236 1.18681 1.20673 1.21524 1.21660 1.24052 1.25506 1.26556 1.27473 1.30591 1.31369 1.33129 1.34280 1.37832 1.39136 1.39286 1.40676 1.43004 1.44176 1.45837 1.46734 1.48675 1.49243 1.49952 1.50901 1.52596 1.54126 1.54930 1.55319 1.55521 1.56293 1.57157 1.58126 1.58196 1.59353 1.59747 1.60696 1.61779 1.62321 1.63086 1.65173 1.66061 1.66323 1.67303 1.68796 1.69739 1.70735 1.72432 1.72794 1.73477 1.74810 1.76078 1.77023 1.78842 1.79629 1.81166 1.82805 1.83697 1.84270 1.87623 1.88651 1.90358 1.91248 1.93388 1.94194 1.99142 2.01683 2.02572 2.03372 2.04828 2.06931 2.08954 2.10456 2.13105 2.13848 2.15172 2.15887 2.18058 2.19300 2.20404 2.21758 2.21948 2.29571 2.35494 2.39693 2.40940 2.43282 2.44204 2.44519 2.45932 2.47242 2.47908 2.48509 2.48886 2.51070 2.51169 2.51460 2.53060 2.54178 2.54595 2.55952 2.57020 2.57281 2.58382 2.59332 2.60739 2.61356 2.62540 2.63940 2.64724 2.66249 2.66717 2.69170 2.72955 2.75259 2.77633 2.78759 2.79550 2.80883 2.82369 2.82798 2.84556 2.85200 2.86790 2.88857 2.91874 2.93233 2.93556 2.95094 2.96421 2.97169 2.99149 2.99747 3.02391 3.03951 3.04946 3.06891 3.08132 3.10597 3.10882 3.11716 3.14244 3.18898 3.19829 3.22276 3.28282 3.35126 3.36295 3.43574 3.45117 3.46748 3.54300 3.59626 3.63638 3.66794 3.71903 3.77741 3.79034 3.79216 3.79642 3.80940 3.81764 3.82221 3.82484 3.85193 3.85850 3.94615 4.01196 4.02163 4.03620 4.09253 4.14004 4.37281 4.89103 5.00024 5.00272 5.01987 5.03465 5.05460 5.08104 5.09305 5.13096 5.14186 5.18460 5.22886 5.26690 5.47645 5.52104 5.60512 5.77441 7.30770 13.96116 13.98297 14.13567 23.68011 23.87962 23.91771 23.93400 23.94490 23.97325 23.98944 24.24548 35.56377 49.88354 49.89128 49.91128 49.94173 50.02805 163.40224 1-A. 1.7399 7.5206 5.3410 9.3869 -110.4893 -89.8646 -94.6380 14.0814 -8.9895 -5.8123 -12.1587 8.4660 3.6926 14.0814 -8.9895 -5.8123 46.0503 31.5419 24.8740 -24.8454 70.8915 86.8386 -10.4814 8.5576 -1.8477 2.9792 -3870.7302 -1032.8607 -545.1575 207.5792 -136.1337 31.1440 -23.4674 -62.7066 -14.5506 -858.2065 -710.4640 -271.2050 -20.8364 28.6298 7.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; 0.000000 1.610107 0.000000 1.589919 2.489301 0.000000 1.595194 2.594105 2.478380 0.000000 1.486216 2.535286 2.635308 2.607127 0.000000 5.571965 4.349732 5.812930 5.485682 6.803319 0.000000 5.397039 4.699565 5.765978 4.663237 6.689299 2.273659 0.000000 2.675837 1.415402 3.067839 3.119639 3.880736 2.998306 3.569579 0.000000 3.364097 2.344829 3.984196 3.198193 4.562234 2.391577 2.412388 1.332923 0.000000 4.759565 3.755205 5.131608 4.422135 6.026940 1.249490 1.351062 2.491412 1.486130 0.000000 3.550639 2.413429 3.322331 4.249862 4.720831 3.140240 4.297416 1.486373 2.559766 3.130639 0.000000 6.835084 6.083702 7.097025 6.090303 8.144870 2.741026 1.462152 4.861008 3.772799 2.431697 5.346346 0.000000 5.061793 4.797589 5.482259 3.955853 6.314881 3.626665 1.465255 3.968430 2.857855 2.490745 4.916653 2.475955 0.000000 2.661370 3.894493 1.459601 3.069677 3.344765 7.017409 6.691499 4.442056 5.211538 6.262546 4.641627 7.972642 6.173988 0.000000 2.664946 3.429649 3.869763 1.457809 3.114030 6.035311 4.939713 4.000394 3.716509 4.889179 5.341487 6.332553 4.070196 4.373690 0.000000 3.251116 2.512454 4.218228 2.798976 4.270341 3.245031 2.701156 2.079051 1.082450 2.205298 3.499438 4.111631 2.734982 5.353310 2.914515 0.000000 4.014664 2.693930 3.911606 4.965972 4.928444 3.608912 5.102117 2.120738 3.223954 3.824221 1.094752 6.097904 5.827606 5.281362 5.970662 4.086178 0.000000 4.456658 3.354854 4.149156 4.896571 5.718080 2.487284 3.874341 2.136573 2.745337 2.753189 1.087619 4.692668 4.708334 5.350212 5.947114 3.809847 1.776289 0.000000 3.324871 2.642090 2.633825 4.131315 4.504844 4.067838 4.930092 2.119660 3.271324 3.926660 1.093029 6.003803 5.326427 3.819253 5.411585 4.107001 1.765309 1.784132 0.000000 7.292782 6.331540 7.616196 6.718218 8.549634 2.459375 2.104120 5.067240 4.019492 2.590749 5.457390 1.088238 3.367445 8.619236 6.942160 4.427924 6.048761 4.747750 6.251240 0.000000 7.380904 6.758370 7.744586 6.449284 8.637641 3.742105 2.084293 5.646721 4.455080 3.279059 6.288790 1.090696 2.558397 8.534476 6.487967 4.562164 7.058755 5.709366 6.916709 1.774787 0.000000 7.157594 6.481481 7.179847 6.441429 8.550113 3.099959 2.119039 5.194827 4.290416 2.945657 5.437460 1.094709 2.950762 7.952861 6.867458 4.782018 6.254721 4.658708 5.968401 1.776855 1.775930 0.000000 5.673117 5.560062 5.847395 4.503943 6.987569 4.211189 2.092345 4.689364 3.727404 3.213381 5.439253 2.623040 1.092989 6.345583 4.744092 3.739130 6.430215 5.120453 5.711196 3.676006 2.598291 2.727177 0.000000 5.589697 5.359942 6.229161 4.373843 6.690142 4.282500 2.114709 4.679659 3.462883 3.174447 5.778795 2.864027 1.093306 6.904223 4.111334 3.040711 6.613518 5.630426 6.250667 3.654851 2.567214 3.551540 1.775105 0.000000 4.032200 3.958538 4.488172 2.876469 5.285857 3.854198 2.118367 3.335299 2.416928 2.627532 4.398636 3.396730 1.086794 5.164005 3.122208 2.193500 5.328550 4.408618 4.683972 4.203138 3.622094 3.793417 1.763290 1.778571 0.000000 3.526688 4.506086 2.040261 4.001297 4.270286 7.239129 7.073364 4.855953 5.712989 6.612502 4.730115 8.255173 6.667901 1.087282 5.369447 6.024903 5.361285 5.335591 3.756071 8.889911 8.887603 8.102060 6.727915 7.500635 5.734720 0.000000 2.925908 4.313660 2.100660 3.508736 3.092300 7.873323 7.571879 5.123428 5.933695 7.106771 5.390401 8.903843 7.012565 1.090682 4.616761 5.961098 5.888690 6.204899 4.594797 9.528566 9.436388 8.949663 7.250044 7.653921 5.962023 1.786335 0.000000 2.949849 4.255466 2.096612 2.751666 3.754097 7.018917 6.345168 4.664216 5.175072 6.134743 5.055768 7.594960 5.626288 1.090403 3.955196 5.206736 5.837305 5.642333 4.339767 8.344749 8.046433 7.567071 5.696187 6.307234 4.629002 1.787576 1.795261 0.000000 2.899668 3.175715 4.310876 2.104068 3.257102 5.607731 4.697285 3.728122 3.318100 4.524788 5.175016 6.086209 4.058395 5.084465 1.090803 2.364123 5.678610 5.778308 5.447441 6.552094 6.258422 6.754889 4.920996 3.990801 3.241924 6.047805 5.331471 4.815073 0.000000 3.529015 4.222613 4.496956 2.040046 4.148816 6.110390 4.639957 4.506887 3.976767 4.888308 5.828257 5.927754 3.525851 4.849689 1.087424 3.167478 6.575683 6.274074 5.913151 6.647389 5.935597 6.442084 4.078620 3.441362 2.687924 5.781165 5.211551 4.217505 1.784903 0.000000 2.987550 4.029620 4.195331 2.093590 2.948355 7.073224 6.029396 4.842685 4.717901 5.952340 6.124916 7.417355 5.122904 4.478600 1.090139 3.927087 6.679045 6.826432 6.092663 8.028022 7.543911 7.942643 5.739276 5.111355 4.174398 5.544259 4.469388 4.090428 1.791948 1.788373 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1582,-.0001,-.324;-1.0704,-.946,-1.0411;-2.3655,-.7291,1.0737;-1.4302,1.3524,.1067;-3.3443,.1632,-1.2046;3.1913,-1.5558,-.4193;3.1744,.625,.2237;.2126,-1.2262,-.5131;1.1668,-.3195,-.7233;2.5773,-.4763,-.2823;.27,-2.542,.1759;4.5923,.5788,.5776;2.46,1.8358,.6367;-3.1956,-.1451,2.1226;-1.2878,2.4695,-.819;.904,.595,-1.2394;.0573,-3.341,-.5415;1.2493,-2.7142,.6166;-.498,-2.5825,.9527;5.1308,-.0769,-.1039;5.0027,1.5865,.5017;4.7318,.2191,1.6021;2.7324,2.0726,1.6683;2.7354,2.6816,.0009;1.3834,1.6924,.5984;-3.1856,-.8656,2.9369;-4.2137,-.0025,1.7583;-2.765,.802,2.4491;-.8126,2.1402,-1.744;-.6536,3.192,-.3107;-2.267,2.9018,-1.0257; 0.9027000 0.3067662 0.2731197 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= 449 449 449 449 449 MxSgAt= 31 MxSgA2= 31. 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= 434 RedAO= T EigKep= 3.47D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 449 449 449 449 449 MxSgAt= 31 MxSgA2= 31. 1 6.84530947e-01 2.95883864e+00 2.10131011e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005297549 -0.003505128 0.003246153 -0.009756828 0.002593021 -0.007204441 0.004326288 -0.002437335 -0.004469202 0.000122721 -0.004498428 0.004476622 -0.008205499 0.002161520 -0.006293908 0.011788412 -0.015791401 -0.008335426 0.001776234 0.001008705 0.000732752 0.011387611 -0.005588025 0.003677314 0.000025400 0.003411210 -0.002859449 -0.012011730 0.009034896 0.003944111 -0.000172181 -0.003934836 0.001273758 0.008230369 0.000729428 0.001475733 -0.005862595 0.005584965 0.004545126 -0.008567542 -0.000085429 0.010452918 0.001652945 0.013077330 -0.003630990 -0.001259504 -0.000730332 0.000737919 -0.000313585 0.000182813 -0.002340618 0.002627817 0.001227021 0.000535484 -0.002943718 0.001195309 0.000746955 -0.000531318 -0.001401953 -0.001839344 -0.000195494 0.001953114 0.000714997 -0.000503933 -0.001468534 0.001599962 0.001154406 -0.000344615 0.001620338 0.000973244 0.001660447 -0.001131985 -0.000914513 -0.000688189 -0.000752718 0.000936514 -0.001817357 -0.000111235 -0.000802162 0.000146927 -0.001945641 0.001969444 0.001642180 -0.000053284 0.000934694 -0.002093227 -0.000898927 0.000902243 -0.000306401 0.001877004 -0.002065289 -0.000917694 0.000210020 0.015791401 0.004552307 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1087.07116742577 -1087.07116802542 -0.000000599656 -1087.07116802031 0.000000005106 -1087.07116803609 -0.000000015774 -1087.07116803628 -0.000000000190 -1087.07116803639 -0.000000000115 -1087.07116803637 0.000000000022 -1087.07116803641 -0.000000000036 -1087.07116804 8 1.083571209694e+03 -5.072945222309e+03 1.644583946530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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) PT32395S 2024-09-19T20:10:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.715835 -0.197883 -0.362965 -0.311697 -0.367395 -0.514725 -0.033515 -0.207927 0.530110 -0.290446 -0.641710 -0.308402 -0.379114 -0.274094 -0.337200 0.211177 0.193730 0.180059 0.189454 0.171277 0.168799 0.181084 0.169059 0.180001 0.184263 0.188854 0.195987 0.188800 0.192859 0.188884 0.196841 -0.00000 -77.21630 -19.17894 -19.16992 -19.16856 -19.10930 -19.09755 -14.35315 -10.28410 -10.26190 -10.22756 -10.22672 -10.19646 -10.19307 -10.18178 -10.16917 -6.69594 -4.85868 -4.85797 -4.85650 -1.12314 -1.06497 -1.05118 -1.04390 -0.99363 -0.94077 -0.81353 -0.74288 -0.73495 -0.71708 -0.70887 -0.69486 -0.64028 -0.57739 -0.55363 -0.53431 -0.52043 -0.51228 -0.49624 -0.48282 -0.47897 -0.47067 -0.46333 -0.45171 -0.44782 -0.44312 -0.43511 -0.41404 -0.40771 -0.40335 -0.40132 -0.39387 -0.38745 -0.38180 -0.37402 -0.36661 -0.35661 -0.34569 -0.33537 -0.32384 -0.31487 -0.28598 -0.26298 -0.25275 -0.03700 -0.00181 0.01199 0.01714 0.02237 0.03015 0.03526 0.03730 0.04334 0.04760 0.05125 0.05509 0.06062 0.06306 0.06940 0.07501 0.07633 0.07980 0.08626 0.08706 0.09625 0.09867 0.10012 0.10321 0.11010 0.11407 0.11671 0.11903 0.12531 0.12764 0.13243 0.13791 0.14193 0.14472 0.14520 0.15420 0.15766 0.16585 0.17247 0.17421 0.18058 0.18139 0.18847 0.19280 0.19737 0.20131 0.20569 0.20616 0.21069 0.21805 0.21960 0.22251 0.22310 0.23159 0.23630 0.24175 0.24441 0.25108 0.25611 0.25895 0.26106 0.26530 0.26860 0.27483 0.28053 0.28750 0.29149 0.29244 0.29735 0.29897 0.30513 0.30640 0.31627 0.32269 0.32941 0.33244 0.34113 0.34248 0.35015 0.35662 0.36210 0.36596 0.37079 0.38144 0.38581 0.39598 0.40501 0.40802 0.41109 0.42587 0.43752 0.44127 0.45433 0.46155 0.46698 0.47540 0.48204 0.48751 0.49765 0.50247 0.51605 0.52153 0.52987 0.54287 0.54592 0.55597 0.56625 0.57174 0.58814 0.60432 0.60606 0.61390 0.62762 0.63549 0.63991 0.65078 0.65814 0.66554 0.66770 0.67289 0.68116 0.68916 0.69759 0.70667 0.70770 0.71239 0.72462 0.73368 0.73672 0.74062 0.74625 0.75857 0.76721 0.78541 0.80089 0.82624 0.83548 0.86497 0.87965 0.89351 0.91024 0.92646 0.92797 0.94683 0.95193 0.97641 0.99740 1.00815 1.01883 1.02410 1.03357 1.05062 1.05433 1.06925 1.09085 1.10031 1.10425 1.14458 1.15075 1.15656 1.16736 1.17476 1.18177 1.18350 1.20882 1.21735 1.22261 1.23409 1.25797 1.26223 1.27706 1.30637 1.31374 1.32744 1.34107 1.38641 1.38757 1.39741 1.40125 1.43317 1.44318 1.45646 1.46736 1.48285 1.49104 1.49711 1.50218 1.50962 1.52936 1.54457 1.55286 1.55352 1.56294 1.56818 1.57021 1.57772 1.59010 1.59800 1.60172 1.61020 1.61640 1.62138 1.63443 1.65976 1.66293 1.66934 1.68025 1.69063 1.71209 1.72295 1.72925 1.74055 1.74721 1.75684 1.77414 1.78719 1.79480 1.80760 1.82879 1.83498 1.84697 1.86880 1.87955 1.90242 1.90648 1.92660 1.93665 1.99135 2.00038 2.01015 2.02143 2.04269 2.06499 2.08070 2.09671 2.12352 2.13135 2.14301 2.15292 2.16941 2.18422 2.19827 2.20826 2.21979 2.29537 2.36044 2.38939 2.40295 2.43167 2.43780 2.44496 2.45174 2.47074 2.47851 2.48477 2.48972 2.50889 2.51114 2.51723 2.52734 2.53790 2.54757 2.55310 2.56073 2.56331 2.58289 2.58967 2.60506 2.61529 2.62960 2.63512 2.63972 2.65342 2.66679 2.69202 2.71248 2.73552 2.76082 2.77131 2.78355 2.80001 2.81369 2.82626 2.84444 2.84766 2.86650 2.88917 2.90868 2.91841 2.92901 2.95144 2.96097 2.96676 2.97606 2.98415 3.00553 3.01971 3.03393 3.05545 3.06377 3.08307 3.08925 3.10121 3.12127 3.17503 3.18405 3.20583 3.26860 3.33384 3.34199 3.42092 3.44028 3.46050 3.51300 3.58275 3.61636 3.65940 3.69734 3.76586 3.77766 3.78525 3.79351 3.80286 3.81263 3.81879 3.82450 3.85663 3.86229 3.93662 3.98868 4.01520 4.01832 4.09222 4.12299 4.35559 4.85750 4.98953 5.00227 5.00921 5.03170 5.05559 5.08230 5.09496 5.12881 5.14924 5.17663 5.22212 5.25714 5.44640 5.48336 5.57370 5.76019 7.30043 13.95892 13.97619 14.12114 23.66486 23.84856 23.90490 23.92565 23.93584 23.95992 23.98120 24.23648 35.54439 49.88319 49.89093 49.90683 49.94305 50.01369 163.39090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.713448 -0.205735 -0.363440 -0.331142 -0.357517 -0.524575 -0.036592 -0.257056 0.512391 -0.259724 -0.619259 -0.302798 -0.369351 -0.277456 -0.321795 0.211202 0.194739 0.179482 0.198252 0.172768 0.169234 0.183188 0.171604 0.180525 0.177202 0.190842 0.197373 0.192468 0.193501 0.190788 0.197434 -0.00000 7.18309754e-01 3.08340445e+00 2.27459183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8258 7.8372 5.7814 9.9086 -111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578 -12.6450 9.1086 3.5363 15.4509 -10.3750 -5.3578 38.7922 35.8074 27.5736 -24.9737 71.1407 91.1259 -8.0410 7.6180 -0.6401 0.6896 -3853.5164 -1047.7670 -544.0175 227.1015 -146.5075 38.6068 -21.2680 -69.6500 -14.9830 -865.7909 -711.8946 -276.9878 -12.2510 27.1078 10.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1087.071168 5.314E-9 5.487E-6 -9.8226889,9.8449936,-0.0223047,12.6623825,-4.4491216,-1.0337711 C01 [X(C8H16N1O5P1)] 0.3624017 2.228544 3.1779516 0.000006374 -0.000012872 0.000006453 -0.000000815 0.000006104 0.000000474 -0.000003251 -0.000002450 -0.000007253 0.000005889 0.000000905 0.000000481 -0.000008718 -0.000005143 -0.000008145 0.000008108 -0.000003824 -0.000004980 0.000002302 0.000012927 0.000012032 0.000004309 -0.000006425 -0.000001655 -0.000009731 -0.000002526 -0.000002451 0.000006730 0.000008154 0.000005878 0.000007202 0.000011053 -0.000003910 -0.000009386 0.000008196 -0.000000067 0.000000877 -0.000002211 -0.000003481 0.000006773 -0.000007398 -0.000004130 -0.000010838 -0.000007381 -0.000000048 -0.000000052 0.000002586 0.000001422 0.000006007 -0.000003133 -0.000003793 0.000008416 0.000001583 0.000001643 0.000001595 -0.000003122 0.000002264 0.000003191 0.000007045 -0.000001130 -0.000001230 0.000009758 0.000003752 0.000001469 0.000003885 0.000003414 -0.000003516 0.000002959 0.000004673 -0.000005362 0.000007485 0.000000277 -0.000006861 0.000002250 0.000000204 0.000002112 -0.000009709 -0.000000538 -0.000002262 -0.000008519 -0.000003339 0.000001283 -0.000005140 0.000000847 0.000000452 -0.000002032 -0.000001354 -0.000004073 0.000000332 0.000002660 -0.000006994 -0.000003338 -0.000000199 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dicrotophos CONF44 water EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; Optimization Dicrotophos CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 8 14 15 10 10 12 13 9 11 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6101 1.5899 1.5952 1.4862 1.4154 1.4596 1.4578 1.2495 1.3511 1.4622 1.4653 1.3329 1.4864 1.4861 1.0825 1.0948 1.0876 1.093 1.0882 1.0907 1.0947 1.093 1.0933 1.0868 1.0873 1.0907 1.0904 1.0908 1.0874 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 10 10 12 2 2 9 8 8 10 6 6 7 8 8 8 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 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 3 4 5 4 5 5 8 14 15 12 13 13 9 11 11 10 16 16 7 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1356 108.0576 109.8664 102.1763 117.8556 115.531 124.2362 121.4933 121.5283 119.5729 124.3053 115.5121 117.088 112.5263 130.3674 124.1128 118.4359 117.4491 121.8756 121.6698 116.4023 109.5634 111.2668 109.5805 108.9621 107.5872 109.8029 110.3212 108.5894 111.1308 109.08 108.9712 108.7077 108.8772 110.6463 111.3478 108.5686 107.9825 109.3369 105.5344 110.0725 109.7642 110.2067 110.342 110.7936 110.4665 105.6277 109.6631 110.0553 110.4984 110.4247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 11 11 2 2 2 9 9 9 8 8 16 16 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 14 14 14 15 15 15 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 10 8 8 8 14 14 14 15 15 15 9 11 26 27 28 29 30 31 6 9 6 9 20 21 22 20 21 22 23 24 25 23 24 25 10 16 10 16 17 18 19 17 18 19 6 7 6 7 -58.7903 48.4886 175.3455 174.3396 62.5775 -65.2101 85.7021 -167.0471 -37.7911 -82.041 99.3525 178.0071 59.1086 -63.0939 -54.0372 -173.0157 67.9873 2.3601 -175.0489 -168.2726 14.3184 33.7296 153.2231 -87.2536 -154.838 -35.3444 84.1788 125.8672 -114.8921 6.9232 -45.1085 74.1322 -164.0524 -177.7124 2.8471 0.5981 -178.8424 62.3161 -177.1289 -55.5078 -116.0555 4.4994 126.1206 43.2661 -139.3191 -137.2883 40.1265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00114 0.00138 0.00142 0.00172 0.00300 0.00351 0.00456 0.00656 0.01341 0.01744 0.02182 0.02452 0.02527 0.03600 0.05284 0.05358 0.05574 0.05949 0.05979 0.06052 0.06179 0.08282 0.08294 0.08325 0.08353 0.10545 0.11250 0.11803 0.11989 0.12176 0.12405 0.12548 0.12949 0.13470 0.13880 0.14110 0.14261 0.14606 0.16148 0.16710 0.16826 0.17245 0.17755 0.18041 0.18648 0.18773 0.18932 0.19038 0.19707 0.20259 0.21608 0.22192 0.23684 0.25517 0.28525 0.29955 0.31310 0.32019 0.32729 0.32974 0.33184 0.33232 0.33972 0.33996 0.34028 0.34062 0.34222 0.34463 0.34500 0.34549 0.34877 0.35442 0.35520 0.35543 0.35738 0.36105 0.36777 0.37445 0.38269 0.40320 0.42542 0.49048 0.50270 0.59610 0.63689 0.69249 Angle between quadratic step and forces= 78.37 degrees. 1 2 0.00085117 0.00000047 0.00000041 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.04266 3.00451 3.01448 2.80854 2.67472 2.75825 2.75486 2.36119 2.55314 2.76307 2.76893 2.51886 2.80884 2.80838 2.04553 2.06878 2.05530 2.06553 2.05647 2.06112 2.06870 2.06545 2.06605 2.05374 2.05466 2.06109 2.06056 2.06132 2.05493 2.06007 1.78260 1.88596 1.91753 1.78331 2.05697 2.01640 2.16833 2.12046 2.12107 2.08694 2.16954 2.01607 2.04357 1.96395 2.27534 2.16618 2.06710 2.04987 2.12713 2.12354 2.03160 1.91224 1.94197 1.91254 1.90175 1.87775 1.91642 1.92547 1.89524 1.93960 1.90380 1.90191 1.89731 1.90027 1.93114 1.94339 1.89488 1.88465 1.90829 1.84192 1.92113 1.91575 1.92347 1.92583 1.93371 1.92800 1.84355 1.91398 1.92083 1.92856 1.92727 -1.02609 0.84629 3.06036 3.04280 1.09218 -1.13813 1.49578 -2.91552 -0.65958 -1.43189 1.73403 3.10681 1.03164 -1.10120 -0.94313 -3.01969 1.18660 0.04119 -3.05518 -2.93691 0.24990 0.58869 2.67425 -1.52286 -2.70243 -0.61688 1.46920 2.19680 -2.00525 0.12083 -0.78729 1.29385 -2.86326 -3.10167 0.04969 0.01044 -3.12139 1.08762 -3.09148 -0.96879 -2.02555 0.07853 2.20122 0.75514 -2.43158 -2.39613 0.70034 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00009 -0.00001 -0.00008 0.00002 0.00007 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00000 0.00005 0.00001 0.00001 -0.00002 0.00028 0.00031 0.00028 -0.00105 -0.00106 -0.00107 0.00013 0.00014 0.00016 -0.00004 -0.00006 -0.00063 -0.00062 -0.00064 -0.00143 -0.00140 -0.00141 -0.00003 -0.00003 -0.00008 -0.00008 0.00072 0.00071 0.00074 0.00076 0.00075 0.00078 -0.00015 -0.00014 -0.00017 -0.00019 -0.00017 -0.00021 0.00001 -0.00001 0.00005 0.00003 0.00008 0.00009 0.00007 0.00005 0.00006 0.00004 -0.00013 -0.00013 -0.00011 -0.00011 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00009 -0.00001 -0.00008 0.00002 0.00007 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00000 0.00005 0.00001 0.00001 -0.00002 0.00028 0.00031 0.00028 -0.00105 -0.00106 -0.00107 0.00013 0.00014 0.00016 -0.00004 -0.00006 -0.00063 -0.00062 -0.00064 -0.00143 -0.00140 -0.00141 -0.00003 -0.00003 -0.00008 -0.00008 0.00072 0.00071 0.00074 0.00076 0.00075 0.00078 -0.00015 -0.00014 -0.00017 -0.00019 -0.00017 -0.00021 0.00001 -0.00001 0.00005 0.00003 0.00008 0.00009 0.00007 0.00005 0.00006 0.00004 -0.00013 -0.00013 -0.00011 -0.00011 3.04266 3.00449 3.01450 2.80856 2.67474 2.75823 2.75484 2.36121 2.55315 2.76306 2.76892 2.51886 2.80882 2.80841 2.04554 2.06879 2.05531 2.06554 2.05649 2.06112 2.06871 2.06546 2.06606 2.05376 2.05467 2.06110 2.06057 2.06133 2.05494 2.06007 1.78261 1.88596 1.91751 1.78334 2.05697 2.01639 2.16830 2.12055 2.12106 2.08686 2.16956 2.01613 2.04355 1.96399 2.27533 2.16620 2.06709 2.04986 2.12711 2.12354 2.03163 1.91228 1.94196 1.91255 1.90174 1.87774 1.91641 1.92547 1.89525 1.93963 1.90380 1.90187 1.89732 1.90029 1.93114 1.94340 1.89488 1.88465 1.90825 1.84192 1.92116 1.91572 1.92345 1.92584 1.93372 1.92795 1.84355 1.91404 1.92083 1.92858 1.92725 -1.02581 0.84659 3.06064 3.04176 1.09113 -1.13920 1.49591 -2.91538 -0.65942 -1.43192 1.73396 3.10618 1.03102 -1.10184 -0.94455 -3.02110 1.18520 0.04117 -3.05521 -2.93699 0.24983 0.58941 2.67496 -1.52212 -2.70167 -0.61612 1.46998 2.19664 -2.00538 0.12066 -0.78748 1.29368 -2.86346 -3.10165 0.04968 0.01049 -3.12136 1.08771 -3.09139 -0.96872 -2.02550 0.07859 2.20126 0.75500 -2.43171 -2.39624 0.70023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004437 0.000851 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.266679e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 63 63 1257.7339876253 31 31 31 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 -0.0308584861 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.610107 0.000000 1.589919 2.489301 0.000000 1.595194 2.594105 2.478380 0.000000 1.486216 2.535286 2.635308 2.607127 0.000000 5.571965 4.349732 5.812930 5.485682 6.803319 0.000000 5.397039 4.699565 5.765978 4.663237 6.689299 2.273659 0.000000 2.675837 1.415402 3.067839 3.119639 3.880736 2.998306 3.569579 0.000000 3.364097 2.344829 3.984196 3.198193 4.562234 2.391577 2.412388 1.332923 0.000000 4.759565 3.755205 5.131608 4.422135 6.026940 1.249490 1.351062 2.491412 1.486130 0.000000 3.550639 2.413429 3.322331 4.249862 4.720831 3.140240 4.297416 1.486373 2.559766 3.130639 0.000000 6.835084 6.083702 7.097025 6.090303 8.144870 2.741026 1.462152 4.861008 3.772799 2.431697 5.346346 0.000000 5.061793 4.797589 5.482259 3.955853 6.314881 3.626665 1.465255 3.968430 2.857855 2.490745 4.916653 2.475955 0.000000 2.661370 3.894493 1.459601 3.069677 3.344765 7.017409 6.691499 4.442056 5.211538 6.262546 4.641627 7.972642 6.173988 0.000000 2.664946 3.429649 3.869763 1.457809 3.114030 6.035311 4.939713 4.000394 3.716509 4.889179 5.341487 6.332553 4.070196 4.373690 0.000000 3.251116 2.512454 4.218228 2.798976 4.270341 3.245031 2.701156 2.079051 1.082450 2.205298 3.499438 4.111631 2.734982 5.353310 2.914515 0.000000 4.014664 2.693930 3.911606 4.965972 4.928444 3.608912 5.102117 2.120738 3.223954 3.824221 1.094752 6.097904 5.827606 5.281362 5.970662 4.086178 0.000000 4.456658 3.354854 4.149156 4.896571 5.718080 2.487284 3.874341 2.136573 2.745337 2.753189 1.087619 4.692668 4.708334 5.350212 5.947114 3.809847 1.776289 0.000000 3.324871 2.642090 2.633825 4.131315 4.504844 4.067838 4.930092 2.119660 3.271324 3.926660 1.093029 6.003803 5.326427 3.819253 5.411585 4.107001 1.765309 1.784132 0.000000 7.292782 6.331540 7.616196 6.718218 8.549634 2.459375 2.104120 5.067240 4.019492 2.590749 5.457390 1.088238 3.367445 8.619236 6.942160 4.427924 6.048761 4.747750 6.251240 0.000000 7.380904 6.758370 7.744586 6.449284 8.637641 3.742105 2.084293 5.646721 4.455080 3.279059 6.288790 1.090696 2.558397 8.534476 6.487967 4.562164 7.058755 5.709366 6.916709 1.774787 0.000000 7.157594 6.481481 7.179847 6.441429 8.550113 3.099959 2.119039 5.194827 4.290416 2.945657 5.437460 1.094709 2.950762 7.952861 6.867458 4.782018 6.254721 4.658708 5.968401 1.776855 1.775930 0.000000 5.673117 5.560062 5.847395 4.503943 6.987569 4.211189 2.092345 4.689364 3.727404 3.213381 5.439253 2.623040 1.092989 6.345583 4.744092 3.739130 6.430215 5.120453 5.711196 3.676006 2.598291 2.727177 0.000000 5.589697 5.359942 6.229161 4.373843 6.690142 4.282500 2.114709 4.679659 3.462883 3.174447 5.778795 2.864027 1.093306 6.904223 4.111334 3.040711 6.613518 5.630426 6.250667 3.654851 2.567214 3.551540 1.775105 0.000000 4.032200 3.958538 4.488172 2.876469 5.285857 3.854198 2.118367 3.335299 2.416928 2.627532 4.398636 3.396730 1.086794 5.164005 3.122208 2.193500 5.328550 4.408618 4.683972 4.203138 3.622094 3.793417 1.763290 1.778571 0.000000 3.526688 4.506086 2.040261 4.001297 4.270286 7.239129 7.073364 4.855953 5.712989 6.612502 4.730115 8.255173 6.667901 1.087282 5.369447 6.024903 5.361285 5.335591 3.756071 8.889911 8.887603 8.102060 6.727915 7.500635 5.734720 0.000000 2.925908 4.313660 2.100660 3.508736 3.092300 7.873323 7.571879 5.123428 5.933695 7.106771 5.390401 8.903843 7.012565 1.090682 4.616761 5.961098 5.888690 6.204899 4.594797 9.528566 9.436388 8.949663 7.250044 7.653921 5.962023 1.786335 0.000000 2.949849 4.255466 2.096612 2.751666 3.754097 7.018917 6.345168 4.664216 5.175072 6.134743 5.055768 7.594960 5.626288 1.090403 3.955196 5.206736 5.837305 5.642333 4.339767 8.344749 8.046433 7.567071 5.696187 6.307234 4.629002 1.787576 1.795261 0.000000 2.899668 3.175715 4.310876 2.104068 3.257102 5.607731 4.697285 3.728122 3.318100 4.524788 5.175016 6.086209 4.058395 5.084465 1.090803 2.364123 5.678610 5.778308 5.447441 6.552094 6.258422 6.754889 4.920996 3.990801 3.241924 6.047805 5.331471 4.815073 0.000000 3.529015 4.222613 4.496956 2.040046 4.148816 6.110390 4.639957 4.506887 3.976767 4.888308 5.828257 5.927754 3.525851 4.849689 1.087424 3.167478 6.575683 6.274074 5.913151 6.647389 5.935597 6.442084 4.078620 3.441362 2.687924 5.781165 5.211551 4.217505 1.784903 0.000000 2.987550 4.029620 4.195331 2.093590 2.948355 7.073224 6.029396 4.842685 4.717901 5.952340 6.124916 7.417355 5.122904 4.478600 1.090139 3.927087 6.679045 6.826432 6.092663 8.028022 7.543911 7.942643 5.739276 5.111355 4.174398 5.544259 4.469388 4.090428 1.791948 1.788373 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1582,-.0001,-.324;-1.0704,-.946,-1.0411;-2.3655,-.7291,1.0737;-1.4302,1.3524,.1067;-3.3443,.1632,-1.2046;3.1913,-1.5558,-.4193;3.1744,.625,.2237;.2126,-1.2262,-.5131;1.1668,-.3195,-.7233;2.5773,-.4763,-.2823;.27,-2.542,.1759;4.5923,.5788,.5776;2.46,1.8358,.6367;-3.1956,-.1451,2.1226;-1.2878,2.4695,-.819;.904,.595,-1.2394;.0573,-3.341,-.5415;1.2493,-2.7142,.6166;-.498,-2.5825,.9527;5.1308,-.0769,-.1039;5.0027,1.5865,.5017;4.7318,.2191,1.6021;2.7324,2.0726,1.6683;2.7354,2.6816,.0009;1.3834,1.6924,.5984;-3.1856,-.8656,2.9369;-4.2137,-.0025,1.7583;-2.765,.802,2.4491;-.8126,2.1402,-1.744;-.6536,3.192,-.3107;-2.267,2.9018,-1.0257; 0.9027000 0.3067662 0.2731197 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= 434 RedAO= T EigKep= 3.47D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 449 449 449 449 449 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.07116803640 -1087.07116804 1 1.083571209813e+03 -5.072945225371e+03 1.644583949475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4500834411. 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= 94395 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.43D-14 1.04D-09 XBig12= 1.16D+02 4.58D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.43D-14 1.04D-09 XBig12= 2.19D+01 1.02D+00. 93 vectors produced by pass 2 Test12= 2.43D-14 1.04D-09 XBig12= 1.53D-01 5.77D-02. 93 vectors produced by pass 3 Test12= 2.43D-14 1.04D-09 XBig12= 5.76D-04 2.53D-03. 93 vectors produced by pass 4 Test12= 2.43D-14 1.04D-09 XBig12= 1.47D-06 1.19D-04. 76 vectors produced by pass 5 Test12= 2.43D-14 1.04D-09 XBig12= 2.51D-09 3.49D-06. 19 vectors produced by pass 6 Test12= 2.43D-14 1.04D-09 XBig12= 3.05D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.43D-14 1.04D-09 XBig12= 4.19D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 563 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.472 15.233 208.633 6.157 3.730 166.195 206.767 15.210 208.774 6.730 4.685 166.724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10275.600S 2024-09-19T20:32:25.000 -77.21630 -19.17894 -19.16992 -19.16856 -19.10930 -19.09755 -14.35315 -10.28410 -10.26190 -10.22756 -10.22672 -10.19646 -10.19307 -10.18178 -10.16917 -6.69594 -4.85868 -4.85797 -4.85650 -1.12314 -1.06497 -1.05118 -1.04390 -0.99363 -0.94077 -0.81353 -0.74288 -0.73495 -0.71708 -0.70887 -0.69486 -0.64028 -0.57739 -0.55363 -0.53431 -0.52043 -0.51228 -0.49624 -0.48282 -0.47896 -0.47067 -0.46333 -0.45171 -0.44782 -0.44312 -0.43511 -0.41404 -0.40771 -0.40335 -0.40132 -0.39387 -0.38745 -0.38180 -0.37402 -0.36661 -0.35661 -0.34569 -0.33537 -0.32384 -0.31487 -0.28598 -0.26298 -0.25275 -0.03700 -0.00181 0.01199 0.01714 0.02237 0.03015 0.03526 0.03730 0.04334 0.04760 0.05125 0.05509 0.06062 0.06306 0.06940 0.07501 0.07633 0.07980 0.08626 0.08706 0.09625 0.09867 0.10012 0.10321 0.11010 0.11407 0.11671 0.11903 0.12531 0.12764 0.13243 0.13791 0.14193 0.14472 0.14520 0.15420 0.15766 0.16585 0.17247 0.17421 0.18058 0.18139 0.18847 0.19280 0.19737 0.20131 0.20569 0.20616 0.21069 0.21805 0.21960 0.22251 0.22310 0.23159 0.23630 0.24175 0.24441 0.25108 0.25611 0.25895 0.26106 0.26530 0.26860 0.27483 0.28053 0.28750 0.29149 0.29244 0.29735 0.29897 0.30513 0.30640 0.31627 0.32269 0.32941 0.33244 0.34113 0.34248 0.35015 0.35662 0.36210 0.36596 0.37079 0.38144 0.38581 0.39598 0.40501 0.40802 0.41109 0.42587 0.43752 0.44126 0.45433 0.46155 0.46698 0.47540 0.48204 0.48751 0.49765 0.50247 0.51605 0.52153 0.52987 0.54287 0.54592 0.55597 0.56625 0.57174 0.58814 0.60432 0.60606 0.61390 0.62762 0.63549 0.63991 0.65078 0.65814 0.66554 0.66770 0.67289 0.68116 0.68916 0.69759 0.70667 0.70770 0.71239 0.72462 0.73368 0.73672 0.74062 0.74625 0.75857 0.76721 0.78541 0.80089 0.82624 0.83548 0.86497 0.87965 0.89351 0.91024 0.92646 0.92797 0.94683 0.95193 0.97641 0.99740 1.00815 1.01883 1.02410 1.03357 1.05062 1.05433 1.06925 1.09085 1.10031 1.10425 1.14458 1.15075 1.15656 1.16736 1.17476 1.18177 1.18350 1.20882 1.21735 1.22261 1.23409 1.25797 1.26223 1.27706 1.30637 1.31374 1.32744 1.34107 1.38641 1.38757 1.39741 1.40125 1.43317 1.44318 1.45646 1.46736 1.48285 1.49104 1.49711 1.50218 1.50962 1.52936 1.54457 1.55286 1.55352 1.56294 1.56818 1.57021 1.57772 1.59010 1.59800 1.60172 1.61020 1.61640 1.62138 1.63443 1.65976 1.66293 1.66934 1.68025 1.69063 1.71209 1.72295 1.72925 1.74055 1.74721 1.75684 1.77414 1.78719 1.79480 1.80760 1.82879 1.83498 1.84697 1.86880 1.87955 1.90242 1.90648 1.92660 1.93665 1.99135 2.00038 2.01015 2.02143 2.04269 2.06499 2.08070 2.09671 2.12352 2.13135 2.14301 2.15292 2.16941 2.18422 2.19827 2.20826 2.21979 2.29537 2.36044 2.38939 2.40295 2.43167 2.43780 2.44496 2.45174 2.47074 2.47851 2.48477 2.48972 2.50889 2.51114 2.51723 2.52734 2.53790 2.54757 2.55310 2.56073 2.56331 2.58289 2.58967 2.60506 2.61529 2.62960 2.63512 2.63972 2.65342 2.66679 2.69202 2.71248 2.73552 2.76082 2.77131 2.78355 2.80001 2.81369 2.82626 2.84444 2.84766 2.86650 2.88917 2.90868 2.91841 2.92901 2.95144 2.96097 2.96676 2.97606 2.98415 3.00553 3.01971 3.03393 3.05545 3.06377 3.08307 3.08925 3.10121 3.12127 3.17503 3.18405 3.20583 3.26860 3.33384 3.34199 3.42092 3.44028 3.46050 3.51300 3.58275 3.61636 3.65940 3.69734 3.76586 3.77766 3.78525 3.79351 3.80286 3.81263 3.81879 3.82450 3.85663 3.86229 3.93662 3.98868 4.01520 4.01832 4.09222 4.12299 4.35559 4.85750 4.98953 5.00227 5.00921 5.03170 5.05559 5.08230 5.09496 5.12881 5.14924 5.17663 5.22212 5.25714 5.44640 5.48336 5.57370 5.76019 7.30043 13.95892 13.97619 14.12114 23.66486 23.84856 23.90490 23.92565 23.93584 23.95992 23.98120 24.23648 35.54439 49.88319 49.89093 49.90683 49.94305 50.01369 163.39090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.713448 -0.205735 -0.363439 -0.331142 -0.357518 -0.524575 -0.036592 -0.257056 0.512391 -0.259724 -0.619259 -0.302798 -0.369351 -0.277456 -0.321795 0.211202 0.194739 0.179482 0.198252 0.172768 0.169234 0.183188 0.171604 0.180525 0.177202 0.190842 0.197373 0.192468 0.193501 0.190788 0.197434 -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 P O O O O O N C C C C C C C C 0.713448 -0.205735 -0.363439 -0.331142 -0.357518 -0.524575 -0.036592 -0.257056 0.723594 -0.259724 -0.046786 0.222392 0.159980 0.303227 0.259927 0.00000 7.18310001e-01 3.08340409e+00 2.27459200e+00 2.16471704e+02 1.52333075e+01 2.08633127e+02 6.15655813e+00 3.73017704e+00 1.66194552e+02 -5.1434 0.0007 0.0013 0.0017 11.2227 18.5852 22.0198 40.1331 46.1177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6712 40.1120 46.0256 63.1014 79.6062 88.3414 96.2033 113.7807 121.2165 129.0199 143.8128 154.7929 170.0348 180.7607 202.3732 222.1521 251.1021 267.3047 305.8284 341.1622 376.4196 402.9014 437.6373 451.9585 473.1457 478.1240 527.3732 556.6776 635.9099 707.9053 732.5603 796.7237 805.3637 860.1526 905.4173 923.3115 1009.9450 1030.4667 1037.4498 1060.0086 1063.7851 1077.5180 1122.4658 1153.0011 1163.8494 1169.4618 1170.1565 1191.1517 1194.8959 1210.6011 1223.1242 1274.4854 1359.1553 1411.6299 1430.4210 1448.7801 1456.0903 1459.4197 1469.7457 1472.0602 1473.0432 1476.1109 1476.6631 1479.3491 1479.8657 1483.1293 1487.8034 1491.4661 1521.7424 1583.8343 1720.5945 3031.7656 3037.2489 3037.3556 3054.8736 3055.3680 3090.8924 3093.6796 3105.3997 3139.5697 3140.8327 3148.5237 3157.9085 3160.2597 3165.6948 3167.5294 3199.5259 3.7039 2.9721 3.7574 2.1945 2.9140 1.7395 1.6566 2.4730 1.2848 1.1356 1.8456 1.8593 1.9237 3.2002 3.9018 2.3132 3.2936 6.8840 4.5850 4.3649 6.2351 3.6214 3.9580 4.1495 7.7149 6.0798 5.3773 2.9031 5.0998 7.2054 5.5017 6.4367 8.5209 5.2534 1.7413 3.1126 10.8430 4.2208 3.5158 1.8887 1.5378 1.4710 1.2400 1.9715 1.4302 1.2527 1.2610 1.5229 1.3239 3.5703 5.8069 4.1101 1.4604 1.3958 1.6386 1.1545 1.0514 1.0911 1.1094 1.1302 1.1853 1.0478 1.0468 1.0731 1.0604 1.0504 1.0561 1.0967 1.9048 3.9930 7.7234 1.0409 1.0405 1.0398 1.0288 1.0290 1.1049 1.0978 1.0957 1.1097 1.1100 1.1035 1.0996 1.0998 1.1074 1.1076 1.0901 0.0008 0.0028 0.0047 0.0051 0.0109 0.0080 0.0090 0.0189 0.0111 0.0111 0.0225 0.0262 0.0328 0.0616 0.0941 0.0673 0.1224 0.2898 0.2527 0.2993 0.5205 0.3464 0.4466 0.4994 1.0176 0.8189 0.8812 0.5301 1.2151 2.1274 1.7396 2.4073 3.2563 2.2900 0.8410 1.5634 6.5162 2.6406 2.2295 1.2504 1.0253 1.0063 0.9205 1.5442 1.1414 1.0094 1.0173 1.2731 1.1137 3.0829 5.1184 3.9335 1.5895 1.6388 1.9754 1.4277 1.3134 1.3692 1.4119 1.4429 1.5154 1.3452 1.3449 1.3837 1.3682 1.3614 1.3773 1.4373 2.5989 5.9017 13.4715 5.6371 5.6551 5.6521 5.6570 5.6596 6.2192 6.1903 6.2253 6.4446 6.4514 6.4450 6.4609 6.4714 6.5389 6.5472 6.5747 0.7035 4.2033 2.7299 10.8991 0.0236 5.9184 4.9930 1.1495 6.2823 0.8654 6.3024 0.6770 7.3148 16.4790 7.4008 3.4512 11.3069 3.6348 37.7108 11.9175 17.4122 48.5862 20.9906 40.6383 57.2377 51.5302 40.6656 62.3638 41.4791 57.1092 5.9091 220.6084 239.6516 4.1621 235.2109 128.8341 723.9814 326.4526 170.9046 53.4085 8.6321 17.5293 16.7973 384.4327 93.8372 2.6267 2.3864 107.1157 27.4407 541.4528 154.8240 32.0914 14.2883 90.7879 135.0476 3.3880 15.5629 58.7259 2.2888 8.7916 58.6037 9.4544 24.0452 17.9343 13.2833 20.9958 22.8886 7.7396 188.1885 830.9028 391.3794 46.9161 53.4928 25.5884 44.5349 28.8928 42.5669 7.6938 21.9098 21.6803 19.4800 12.9148 3.7035 11.9182 9.1384 10.8881 3.3726 0.00 -0.00 -0.01 -0.02 -0.00 -0.04 0.11 0.05 0.03 -0.01 0.03 -0.10 -0.05 -0.07 0.06 -0.01 0.02 -0.04 -0.04 -0.01 0.07 -0.01 -0.01 -0.05 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.00 -0.05 -0.12 -0.05 -0.03 0.11 -0.06 -0.05 0.15 0.24 0.10 0.11 -0.06 -0.01 -0.17 -0.03 0.04 0.04 0.03 -0.01 -0.17 -0.01 -0.05 -0.11 -0.02 -0.10 -0.14 -0.03 0.03 0.07 -0.06 -0.02 0.20 -0.08 -0.10 0.08 -0.13 -0.16 0.20 0.00 0.02 0.26 -0.06 -0.02 0.05 0.26 0.10 0.10 0.22 0.18 0.19 0.35 0.07 0.07 -0.08 -0.05 -0.16 -0.07 0.03 -0.22 -0.08 -0.05 -0.17 0.01 0.00 -0.01 -0.01 0.01 -0.05 0.02 -0.04 -0.03 0.03 -0.02 0.03 0.01 0.05 0.00 -0.04 -0.04 0.19 -0.04 0.02 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 0.03 -0.03 -0.02 0.08 -0.05 -0.08 -0.13 -0.04 0.06 0.01 -0.03 0.08 -0.17 0.14 -0.02 0.05 0.04 0.01 0.07 -0.01 -0.00 0.06 0.01 -0.03 -0.20 -0.08 -0.09 -0.07 -0.11 -0.14 -0.18 -0.05 -0.06 0.11 -0.02 0.04 -0.17 -0.03 0.24 0.07 0.12 0.34 -0.27 -0.18 -0.05 -0.41 -0.03 0.02 0.04 0.08 -0.08 -0.01 0.14 0.14 0.10 0.28 -0.10 0.10 0.02 0.04 0.05 0.07 -0.02 0.09 0.05 0.04 0.10 -0.03 -0.00 -0.00 0.02 0.08 -0.01 0.03 -0.01 0.00 -0.13 0.06 -0.02 -0.05 -0.09 0.01 -0.06 -0.04 0.12 0.11 0.00 -0.02 0.01 0.05 0.01 0.01 0.06 0.10 0.01 0.01 0.07 -0.02 -0.01 -0.09 0.12 -0.10 -0.06 0.22 0.06 -0.01 -0.02 -0.08 -0.00 -0.17 0.03 -0.06 0.01 0.10 0.16 0.08 0.05 -0.18 -0.06 -0.01 -0.00 -0.10 -0.10 -0.17 0.06 -0.10 -0.11 0.18 -0.12 -0.03 0.13 -0.16 -0.08 0.21 0.01 0.00 0.33 0.05 0.02 0.21 0.17 -0.05 0.04 -0.07 0.00 -0.04 -0.17 -0.01 -0.11 -0.03 -0.01 0.01 0.05 0.03 -0.34 0.15 -0.01 -0.20 -0.12 -0.22 -0.02 -0.02 -0.04 0.01 -0.01 -0.01 -0.09 -0.05 -0.06 -0.05 -0.03 0.03 0.02 -0.01 -0.10 -0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 0.02 0.03 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.06 0.11 0.01 -0.03 -0.01 0.03 -0.00 0.01 0.14 0.07 0.05 -0.06 0.03 0.10 0.01 -0.02 -0.06 -0.01 0.01 0.16 0.00 0.08 0.11 0.01 0.11 0.12 0.02 0.02 -0.04 0.02 -0.03 0.08 -0.01 -0.10 -0.03 -0.07 -0.11 0.06 0.14 0.04 0.12 0.03 0.05 -0.13 -0.09 -0.06 -0.07 0.18 0.49 0.10 0.49 -0.14 0.19 0.09 0.12 0.14 -0.21 0.07 0.21 -0.08 -0.07 -0.00 0.00 0.01 0.01 0.01 0.06 -0.04 0.08 -0.02 0.00 -0.02 0.03 0.00 -0.03 -0.01 0.06 0.00 -0.03 -0.01 -0.01 -0.04 0.00 0.01 0.05 -0.04 0.04 -0.00 -0.14 0.02 -0.02 -0.06 -0.02 0.12 0.10 -0.06 -0.08 0.21 -0.01 0.02 -0.15 0.03 -0.11 0.02 -0.04 0.02 -0.01 0.07 -0.04 -0.22 -0.11 0.06 0.19 -0.00 0.11 0.05 0.03 0.24 0.15 0.01 -0.14 0.32 0.00 -0.11 0.21 -0.23 -0.04 0.24 -0.09 0.09 -0.15 0.07 -0.04 -0.20 -0.01 0.05 -0.23 0.16 -0.10 0.03 0.00 -0.26 0.05 -0.09 -0.05 -0.01 0.10 0.04 0.05 -0.17 0.10 0.04 -0.06 -0.09 -0.13 -0.02 -0.00 -0.01 0.02 0.04 0.01 -0.02 -0.01 -0.01 -0.07 0.02 0.00 -0.02 -0.04 -0.03 0.02 -0.01 -0.11 0.01 -0.07 0.12 0.01 0.04 0.02 0.02 0.03 0.03 0.03 -0.02 0.00 0.00 0.04 0.02 0.04 0.01 0.00 0.01 -0.03 0.00 0.02 0.00 0.02 -0.00 -0.01 -0.03 0.04 0.04 0.04 -0.02 0.04 0.03 0.01 0.03 0.01 0.02 0.05 0.04 -0.03 -0.17 0.12 0.05 -0.01 -0.30 0.13 0.28 0.08 0.32 0.28 -0.15 -0.30 -0.16 -0.31 0.01 -0.17 0.40 -0.06 -0.05 -0.03 0.03 0.12 0.02 0.10 -0.06 0.09 -0.07 -0.08 -0.04 0.08 -0.06 -0.07 0.02 0.06 -0.01 -0.03 -0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.03 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.02 0.03 0.02 0.03 -0.02 -0.01 0.04 -0.00 -0.01 0.04 -0.01 -0.01 0.03 0.00 -0.02 0.05 0.02 0.01 -0.03 0.00 0.04 0.03 0.01 0.02 -0.07 0.03 0.13 -0.08 -0.06 0.01 0.03 -0.02 -0.00 0.04 0.03 -0.03 0.06 0.04 -0.03 0.06 0.01 0.02 0.05 -0.07 0.02 -0.02 0.14 -0.02 -0.17 -0.04 -0.02 -0.04 0.04 0.12 0.06 0.08 0.04 0.08 -0.07 -0.07 -0.17 -0.05 0.04 0.08 0.03 0.12 -0.15 0.15 -0.23 -0.27 -0.18 0.52 -0.29 -0.25 0.22 0.25 0.19 0.00 -0.02 0.03 -0.01 -0.05 0.05 -0.05 0.02 0.05 0.01 -0.03 0.01 0.01 -0.03 0.01 -0.00 0.04 -0.07 0.01 0.00 0.02 0.03 -0.01 -0.02 -0.01 0.03 -0.01 0.00 0.04 -0.04 0.10 -0.05 -0.10 -0.02 -0.09 0.14 0.06 0.08 -0.11 -0.09 0.12 -0.03 -0.04 -0.01 0.02 -0.05 0.05 0.04 0.22 -0.02 -0.18 0.08 -0.00 -0.05 0.05 -0.17 -0.16 0.02 -0.01 0.09 0.02 -0.09 0.32 -0.12 -0.25 0.10 0.08 0.18 -0.14 0.08 -0.01 -0.21 0.05 0.11 -0.08 -0.36 0.06 -0.08 -0.01 0.37 -0.16 0.07 0.01 0.10 -0.18 -0.01 -0.05 0.06 -0.06 -0.04 -0.04 0.05 0.16 -0.01 -0.02 -0.02 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.00 -0.03 0.00 0.01 -0.01 -0.05 -0.02 0.01 -0.02 -0.00 -0.00 0.03 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 0.01 0.02 0.00 -0.04 0.01 0.02 0.02 -0.01 0.06 0.04 0.01 -0.01 0.01 0.06 -0.02 0.02 0.02 0.07 -0.00 0.02 0.00 0.05 0.06 -0.02 -0.00 -0.01 0.00 0.05 -0.09 -0.00 -0.03 0.13 0.02 -0.18 -0.04 0.09 0.10 -0.05 -0.03 -0.02 -0.09 0.02 0.01 0.08 0.47 0.28 0.22 -0.07 -0.37 0.21 -0.15 0.27 -0.35 -0.17 0.03 -0.03 0.13 -0.09 0.02 0.00 0.13 0.22 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.04 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.02 0.02 -0.00 -0.02 -0.00 0.02 0.04 0.04 -0.00 0.02 0.00 0.03 0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.00 0.09 -0.00 -0.04 -0.00 0.03 0.03 -0.03 -0.04 -0.06 -0.04 -0.35 0.37 0.11 -0.05 -0.40 -0.10 0.49 0.21 -0.11 -0.17 0.10 0.20 0.06 0.18 0.03 0.08 -0.17 0.07 0.08 0.05 -0.02 -0.04 0.03 -0.03 0.07 -0.08 -0.12 -0.02 -0.04 0.10 -0.06 -0.03 0.01 0.07 0.13 -0.04 -0.01 0.01 -0.01 0.03 0.01 -0.06 -0.01 0.01 -0.07 -0.00 0.05 -0.02 -0.04 -0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.06 -0.00 0.01 0.02 0.01 0.02 -0.01 -0.00 0.05 0.03 0.18 -0.08 -0.00 0.02 0.01 0.00 0.01 0.02 -0.10 0.01 -0.03 -0.07 0.01 -0.05 -0.07 0.01 0.01 0.04 0.00 0.01 0.03 -0.03 0.01 0.03 -0.03 -0.00 0.00 0.04 0.02 0.01 0.01 0.04 -0.05 0.14 0.14 0.11 -0.05 -0.07 0.11 -0.04 0.12 -0.12 0.60 -0.12 0.23 -0.12 0.04 0.19 0.22 -0.22 -0.47 0.01 -0.00 -0.01 -0.03 -0.06 -0.00 0.02 -0.01 -0.01 0.09 -0.03 -0.04 0.01 0.06 0.01 -0.09 0.02 -0.05 -0.02 -0.00 0.04 -0.02 0.02 0.03 -0.06 0.05 0.03 -0.06 0.03 0.01 0.04 0.03 0.06 -0.01 -0.04 -0.02 0.03 0.03 0.02 0.01 -0.07 0.01 0.04 -0.02 -0.04 -0.06 0.04 0.01 0.54 -0.03 -0.01 -0.08 0.28 0.44 -0.24 -0.16 -0.23 -0.07 -0.09 -0.01 0.02 -0.06 -0.08 0.02 0.00 -0.01 0.08 0.07 -0.01 0.02 -0.00 -0.03 0.02 0.06 0.07 -0.01 -0.12 -0.04 0.02 -0.04 0.00 0.02 -0.09 0.07 0.22 0.03 0.04 -0.15 0.09 0.04 0.00 -0.18 -0.19 -0.00 -0.01 0.00 0.02 0.05 -0.03 0.04 0.02 0.02 -0.06 0.02 0.02 -0.04 -0.09 0.03 0.01 -0.05 0.07 0.00 -0.01 -0.04 0.02 0.03 -0.03 0.04 -0.01 -0.08 0.02 -0.03 -0.02 0.02 0.05 0.00 -0.00 0.02 -0.02 -0.07 -0.07 0.02 -0.02 0.07 -0.05 0.02 0.04 0.07 0.08 -0.02 -0.11 0.51 -0.01 -0.09 -0.11 0.26 0.40 -0.28 -0.13 -0.32 0.03 0.08 -0.06 -0.04 0.04 0.04 -0.00 -0.04 -0.04 -0.02 -0.07 0.01 -0.18 -0.03 0.02 -0.06 -0.16 0.09 -0.10 0.09 -0.02 0.01 0.09 -0.12 -0.01 0.07 -0.04 -0.02 0.05 0.05 0.09 -0.04 0.10 0.05 0.14 0.11 0.01 -0.06 -0.03 -0.02 -0.03 -0.09 0.11 -0.01 0.02 0.06 -0.08 -0.05 -0.10 -0.11 0.11 -0.08 0.03 0.00 -0.01 0.01 0.06 -0.02 0.02 -0.05 -0.04 0.06 0.01 -0.05 0.04 0.03 -0.04 0.06 0.03 0.01 -0.03 -0.04 0.06 0.05 0.05 -0.01 0.09 -0.13 0.09 0.03 0.11 -0.03 0.06 0.00 -0.40 0.05 0.16 0.05 -0.07 -0.22 0.17 0.26 0.26 -0.07 -0.10 -0.03 0.05 -0.05 -0.13 0.07 0.03 -0.02 0.11 0.08 0.03 0.07 0.02 0.01 0.05 0.09 0.09 -0.19 0.13 -0.09 0.06 0.16 -0.28 0.02 0.08 -0.11 0.17 0.17 0.10 0.03 -0.01 0.25 0.09 0.03 0.09 -0.00 0.04 -0.04 -0.00 -0.04 0.07 0.10 0.10 0.01 -0.10 0.09 -0.07 0.00 -0.15 -0.09 0.01 0.02 -0.11 -0.03 -0.01 0.01 -0.03 -0.07 0.09 -0.05 -0.05 0.11 -0.02 -0.01 0.00 -0.02 -0.11 0.04 -0.03 0.00 0.02 -0.00 0.03 -0.07 0.02 -0.11 0.04 0.13 0.20 0.09 -0.09 -0.06 0.12 0.03 -0.08 -0.01 -0.04 -0.10 0.07 -0.06 -0.17 0.00 -0.02 0.01 0.02 -0.04 0.00 0.03 -0.04 -0.00 0.02 -0.18 -0.02 -0.01 0.20 0.03 0.01 -0.01 0.14 -0.28 0.01 -0.23 -0.07 0.03 -0.10 0.01 -0.05 -0.14 0.21 0.12 0.26 0.06 0.22 0.02 0.23 0.21 0.38 0.11 -0.00 -0.01 0.00 0.01 0.05 -0.06 0.00 -0.04 -0.01 0.00 -0.02 0.03 -0.04 0.04 0.06 0.10 0.02 -0.08 -0.02 -0.06 0.16 -0.02 -0.01 0.02 0.02 -0.05 0.04 0.03 -0.03 0.04 -0.10 -0.02 0.02 0.03 0.07 -0.03 0.02 0.04 -0.07 0.01 0.04 -0.05 -0.03 -0.04 -0.00 0.05 -0.07 -0.01 0.08 -0.02 -0.04 -0.17 0.03 0.20 -0.25 -0.07 -0.13 0.01 0.16 -0.13 -0.09 0.12 -0.04 0.21 0.04 -0.06 -0.32 -0.01 0.03 0.41 -0.01 0.03 0.01 0.23 -0.48 -0.02 0.10 -0.00 0.01 0.04 -0.07 0.02 0.06 -0.11 -0.09 -0.07 -0.02 0.01 -0.04 -0.06 -0.04 -0.03 0.04 0.01 0.01 0.02 -0.00 -0.02 0.04 -0.02 0.04 0.03 -0.02 0.03 0.01 0.07 -0.04 -0.07 -0.08 -0.05 0.08 -0.09 -0.10 0.20 0.04 0.04 -0.08 0.02 0.04 -0.15 -0.05 -0.02 0.02 0.17 0.07 -0.05 -0.02 -0.01 -0.11 -0.03 0.01 -0.01 -0.02 -0.02 0.07 0.01 0.02 -0.00 0.05 0.05 -0.16 0.05 0.04 0.01 0.24 0.07 -0.21 0.30 0.09 0.07 -0.15 0.00 -0.23 -0.09 0.01 -0.24 0.27 0.02 -0.14 -0.29 -0.02 0.06 0.29 -0.05 0.05 -0.04 0.17 -0.33 0.00 -0.06 0.03 -0.03 -0.03 0.08 -0.04 -0.02 0.10 0.00 -0.00 0.00 0.02 0.01 -0.01 0.02 0.04 -0.01 0.13 -0.01 0.06 0.10 0.09 -0.04 0.17 -0.05 0.04 -0.13 0.08 0.24 0.27 -0.05 -0.12 -0.19 0.00 -0.08 -0.08 0.02 -0.04 0.00 -0.01 0.04 -0.07 0.04 0.07 -0.11 0.04 -0.02 -0.12 -0.02 0.03 -0.09 -0.06 -0.04 -0.06 0.03 -0.01 0.04 0.07 -0.13 -0.04 -0.14 -0.02 -0.11 0.02 0.07 -0.17 0.01 0.01 -0.15 -0.11 0.07 -0.15 0.04 0.00 -0.14 -0.11 -0.04 -0.02 -0.10 -0.04 -0.12 -0.08 -0.04 -0.05 0.00 -0.01 -0.06 0.04 0.01 -0.07 0.04 -0.00 -0.09 0.16 -0.05 0.09 0.03 -0.29 -0.00 0.10 -0.18 -0.05 -0.38 0.06 -0.01 -0.05 -0.20 -0.02 -0.14 -0.14 -0.02 0.03 -0.03 -0.01 -0.05 0.06 0.08 -0.11 -0.09 -0.18 0.09 0.05 -0.12 0.18 0.12 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 0.01 -0.04 0.07 -0.02 -0.01 0.07 -0.01 -0.03 0.02 0.25 -0.05 0.04 -0.02 -0.02 -0.01 -0.03 -0.03 -0.03 0.09 0.02 -0.19 0.01 0.02 -0.02 -0.03 -0.01 0.09 0.22 -0.07 0.09 0.36 0.07 -0.16 0.42 -0.15 0.21 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.01 -0.00 -0.09 -0.05 -0.01 -0.01 -0.02 -0.00 -0.03 -0.03 -0.08 0.03 0.12 -0.09 0.10 0.02 -0.22 0.11 0.04 -0.28 0.02 -0.10 0.03 0.08 -0.03 -0.04 0.08 0.12 -0.11 0.01 -0.00 0.00 0.07 0.10 0.02 -0.06 -0.04 -0.03 0.13 -0.05 -0.06 -0.02 -0.08 0.02 -0.16 -0.12 -0.07 0.06 -0.05 -0.05 0.02 0.13 0.12 -0.00 0.15 0.20 0.01 -0.04 0.03 0.05 0.06 -0.04 0.04 0.09 0.04 -0.13 -0.14 -0.12 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.16 0.23 -0.06 0.18 -0.14 0.08 -0.04 -0.16 0.12 -0.02 0.02 0.17 0.25 -0.02 -0.10 0.16 0.19 0.02 -0.02 0.00 -0.38 -0.16 -0.05 -0.07 -0.08 -0.02 -0.10 -0.21 -0.34 0.02 0.02 0.01 -0.01 0.02 0.04 0.04 -0.01 -0.04 0.01 0.09 -0.04 -0.03 0.03 0.01 -0.03 -0.05 0.04 -0.09 -0.05 -0.06 -0.11 -0.11 -0.07 0.24 0.21 0.13 -0.09 -0.10 0.06 0.02 0.17 -0.16 -0.04 -0.07 -0.02 0.10 -0.04 -0.02 -0.06 0.03 -0.05 -0.04 0.04 0.05 0.03 -0.04 0.02 0.03 0.06 -0.02 0.10 0.16 0.09 0.05 -0.08 -0.04 -0.01 0.01 0.05 -0.04 -0.16 0.09 0.02 0.06 0.05 0.03 0.02 0.03 0.06 0.12 -0.06 0.07 0.06 0.03 0.29 0.35 0.06 -0.11 0.26 0.24 0.08 0.09 0.06 0.00 -0.07 -0.03 0.04 -0.06 -0.02 0.05 -0.10 -0.06 -0.09 -0.10 -0.04 0.04 -0.06 -0.11 -0.16 0.01 0.23 -0.03 -0.16 0.09 -0.03 -0.15 0.08 -0.02 -0.12 0.05 0.05 0.01 0.03 -0.03 -0.10 0.05 -0.06 -0.09 -0.03 -0.05 0.08 -0.01 0.03 -0.01 0.06 -0.17 -0.09 -0.03 0.05 -0.03 0.02 0.02 -0.06 -0.07 -0.01 -0.01 -0.12 -0.01 0.00 -0.05 -0.06 -0.03 0.01 0.05 0.22 0.09 0.13 0.01 0.04 0.01 -0.01 -0.03 0.02 0.08 -0.04 -0.06 -0.02 -0.11 -0.09 -0.07 0.06 -0.11 -0.08 0.10 -0.13 0.09 -0.05 0.28 0.46 0.02 -0.21 0.34 0.27 0.08 0.12 0.05 0.26 0.02 0.01 0.13 -0.02 -0.00 0.12 0.08 0.15 0.02 0.05 0.02 -0.00 0.02 0.01 0.06 -0.00 -0.10 0.03 0.05 -0.02 0.04 0.05 -0.02 0.04 0.12 -0.07 -0.04 -0.02 0.01 -0.04 -0.10 0.23 0.09 -0.08 0.01 -0.01 -0.03 -0.06 0.02 0.06 -0.05 0.00 0.04 0.04 0.04 0.01 0.06 0.02 0.13 0.16 0.04 0.06 -0.14 0.04 0.07 -0.05 -0.14 0.03 -0.07 0.07 -0.05 -0.01 -0.06 -0.03 -0.01 0.06 -0.02 -0.09 0.01 0.01 -0.00 0.04 -0.02 -0.29 -0.22 0.30 -0.35 -0.21 -0.28 -0.04 -0.25 -0.10 -0.18 -0.03 -0.11 -0.03 0.13 -0.08 -0.08 0.12 -0.03 -0.01 -0.17 0.02 0.01 -0.10 -0.01 -0.01 -0.04 -0.13 -0.10 -0.03 0.05 -0.03 0.08 -0.01 -0.16 0.06 -0.00 -0.13 0.03 0.06 -0.01 0.01 -0.02 0.06 0.02 0.04 -0.00 -0.06 0.09 -0.01 -0.02 0.10 0.11 0.07 0.02 -0.05 0.14 -0.05 0.07 -0.05 -0.11 -0.07 0.04 -0.07 0.00 -0.10 -0.05 -0.04 -0.07 0.07 0.12 0.00 -0.06 -0.06 -0.03 -0.09 -0.05 0.05 0.00 -0.01 -0.14 0.08 0.00 0.14 0.06 0.07 0.06 -0.02 -0.10 -0.02 -0.08 0.03 0.06 -0.05 -0.07 0.07 0.10 -0.13 0.10 0.01 -0.13 0.12 -0.20 0.05 -0.00 0.19 0.01 -0.27 0.14 0.07 -0.15 0.08 0.00 0.41 0.00 0.01 0.23 0.00 0.02 0.10 0.29 0.26 0.03 -0.01 -0.09 0.06 -0.02 -0.11 0.04 -0.01 -0.08 -0.05 -0.09 0.01 -0.06 0.01 -0.06 -0.07 -0.19 0.07 0.00 -0.10 -0.11 0.29 0.17 0.02 -0.01 0.16 0.02 -0.07 -0.09 -0.08 -0.11 0.17 0.07 -0.20 -0.07 -0.04 -0.05 0.04 0.03 0.21 -0.05 0.18 0.13 -0.06 -0.13 0.00 0.05 -0.08 0.01 -0.18 0.06 -0.06 0.02 -0.02 0.00 0.10 0.06 -0.04 0.01 0.10 -0.02 -0.08 0.06 -0.02 -0.15 -0.23 -0.10 0.01 -0.11 -0.03 -0.42 0.05 -0.04 -0.20 0.01 -0.10 0.04 -0.07 -0.04 0.01 0.01 -0.01 -0.03 -0.04 0.09 0.09 0.04 0.02 0.07 0.03 -0.01 0.15 0.12 0.04 -0.10 0.00 -0.06 -0.02 0.14 -0.09 -0.01 0.20 0.00 0.01 0.03 -0.01 -0.12 0.12 0.01 -0.00 0.05 0.04 0.13 -0.10 -0.04 -0.10 0.05 -0.05 0.19 -0.15 0.07 0.03 0.23 -0.13 -0.16 0.07 -0.09 0.06 0.01 0.11 0.04 0.06 0.03 -0.07 -0.02 -0.01 -0.01 -0.07 0.02 0.11 -0.01 -0.02 -0.08 0.02 0.17 -0.03 0.02 -0.08 -0.04 -0.03 0.04 -0.03 -0.05 -0.05 -0.14 0.05 -0.08 -0.08 -0.16 -0.03 -0.09 0.04 -0.04 -0.11 0.05 -0.05 -0.02 -0.00 0.07 -0.08 -0.00 0.22 -0.05 -0.02 0.20 -0.03 0.02 -0.27 0.04 0.00 -0.18 0.00 -0.02 -0.05 -0.25 -0.16 0.17 -0.15 -0.15 -0.01 -0.04 0.09 -0.01 -0.05 0.08 -0.10 -0.29 0.07 -0.05 0.02 -0.17 -0.09 -0.26 0.03 -0.13 0.04 0.09 -0.01 0.22 -0.05 0.07 -0.12 0.07 0.09 -0.02 -0.06 0.01 -0.02 -0.13 -0.12 0.06 0.01 0.10 0.05 0.06 -0.08 -0.13 -0.02 -0.05 -0.14 -0.10 -0.02 0.10 -0.02 0.07 -0.15 0.08 0.18 0.00 0.04 -0.04 -0.01 -0.01 0.01 0.01 -0.03 0.02 0.03 -0.02 -0.16 -0.21 -0.18 0.17 -0.27 0.18 0.17 0.08 -0.04 0.20 -0.24 0.20 0.12 -0.02 0.01 0.20 -0.01 0.02 0.21 -0.01 0.03 -0.17 0.07 0.01 -0.15 0.02 -0.01 -0.01 -0.20 -0.09 -0.10 0.10 0.05 0.05 0.02 -0.13 0.03 0.03 -0.11 0.02 0.09 -0.04 -0.02 0.04 0.02 -0.01 -0.00 0.01 0.07 -0.03 -0.01 -0.04 -0.03 -0.17 -0.04 0.01 0.00 -0.03 0.03 0.02 0.04 -0.01 0.04 0.01 0.04 0.01 0.02 -0.01 -0.00 -0.14 0.10 0.22 -0.06 -0.05 -0.07 -0.03 0.01 0.02 0.02 -0.00 0.00 0.03 0.01 0.01 0.04 -0.03 0.00 -0.03 0.01 0.05 -0.00 0.02 -0.01 0.07 -0.25 -0.51 0.06 0.24 -0.29 0.14 -0.02 -0.27 0.16 -0.46 0.11 0.07 0.03 0.03 -0.01 0.03 0.02 0.02 0.03 0.02 0.06 -0.01 -0.01 -0.01 -0.03 -0.02 0.04 -0.07 0.02 -0.00 -0.01 0.03 -0.04 0.01 0.07 -0.03 0.01 0.05 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.00 0.04 -0.01 -0.02 0.02 0.01 -0.07 -0.09 -0.04 0.01 -0.03 0.02 0.01 0.02 0.02 -0.00 -0.01 -0.02 -0.08 -0.22 -0.14 0.02 0.16 -0.02 -0.02 0.04 0.01 0.15 -0.14 0.02 0.11 -0.11 0.15 0.01 0.07 -0.03 0.07 -0.02 0.00 -0.14 0.29 0.09 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.35 -0.16 -0.14 0.03 0.12 -0.09 0.04 0.06 -0.10 0.04 -0.04 -0.01 -0.11 -0.12 -0.05 0.31 -0.12 0.03 0.02 -0.14 -0.03 -0.14 0.25 0.09 -0.18 0.30 0.09 -0.14 0.21 0.06 -0.02 0.02 0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.03 -0.03 -0.01 0.01 0.01 -0.10 0.00 -0.07 0.05 -0.16 -0.18 0.08 -0.18 0.13 0.16 0.14 0.23 -0.15 -0.00 -0.13 0.01 -0.04 0.05 -0.03 -0.03 0.03 0.14 0.02 0.08 0.05 0.13 0.03 0.09 0.05 -0.17 0.01 -0.09 0.06 -0.07 -0.00 -0.02 0.00 -0.01 -0.00 -0.08 0.04 0.13 0.04 0.17 -0.10 -0.05 0.13 0.07 -0.12 0.04 -0.05 -0.07 -0.34 0.14 -0.09 -0.02 -0.04 -0.10 0.00 -0.04 -0.08 -0.00 -0.03 -0.02 -0.01 -0.02 0.03 -0.03 -0.01 0.05 -0.03 0.00 -0.01 0.05 0.02 -0.20 0.14 0.22 -0.03 0.05 -0.02 -0.05 0.06 0.02 -0.03 -0.03 -0.06 0.03 0.32 -0.31 -0.03 0.01 -0.09 -0.04 0.01 -0.03 0.07 -0.03 0.06 0.03 -0.05 0.04 0.04 0.03 0.05 -0.06 0.01 -0.04 -0.05 0.16 -0.11 0.02 0.02 -0.09 0.10 -0.02 -0.06 0.09 -0.07 -0.06 -0.17 -0.03 0.44 0.01 0.04 -0.02 -0.07 0.01 -0.02 0.09 -0.14 -0.05 -0.02 0.01 0.04 0.00 0.04 -0.02 0.35 -0.23 -0.47 -0.05 0.10 -0.07 -0.04 -0.12 0.03 -0.06 0.11 -0.10 0.03 0.03 0.04 -0.11 0.03 0.03 -0.19 0.03 0.00 0.08 -0.11 -0.06 0.03 -0.13 -0.06 0.10 -0.18 -0.05 -0.06 0.05 0.07 -0.00 0.02 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.07 -0.08 -0.02 0.00 -0.01 -0.09 0.16 0.20 0.02 -0.15 -0.22 -0.03 0.07 -0.06 -0.07 -0.07 -0.14 0.06 -0.02 0.00 -0.03 0.00 -0.01 0.00 0.01 0.01 0.14 0.04 0.02 0.13 0.12 0.04 0.07 0.05 0.02 0.04 -0.12 0.08 -0.13 0.00 -0.03 0.04 -0.06 -0.02 0.06 -0.02 -0.10 -0.03 -0.10 0.06 0.25 -0.03 -0.31 -0.12 0.05 -0.06 -0.06 -0.49 0.17 -0.09 -0.08 -0.04 -0.16 -0.01 -0.05 -0.09 -0.01 -0.02 -0.12 -0.02 -0.04 0.05 -0.06 -0.02 0.05 -0.07 -0.02 0.04 -0.06 -0.02 0.10 -0.05 -0.13 0.04 -0.03 -0.06 0.05 -0.03 -0.06 0.02 -0.01 0.05 -0.03 -0.21 0.20 0.01 -0.03 0.07 0.14 0.28 -0.15 -0.01 -0.01 0.03 0.09 -0.29 0.13 -0.11 -0.10 -0.18 -0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 0.06 0.23 -0.05 -0.21 0.10 0.02 -0.01 -0.03 0.01 -0.02 0.02 0.00 0.03 -0.01 0.00 0.01 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 -0.00 0.01 0.00 -0.32 0.24 0.40 -0.08 0.10 0.05 -0.09 0.10 0.06 0.01 -0.09 0.09 -0.04 -0.33 0.26 -0.01 -0.11 0.12 0.01 -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 0.14 -0.07 -0.03 -0.02 -0.05 -0.09 0.03 0.06 -0.02 -0.18 0.30 -0.17 -0.14 -0.18 0.15 0.03 -0.20 0.10 0.16 -0.02 0.02 -0.09 0.12 0.03 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.35 -0.18 -0.09 -0.15 0.08 -0.06 -0.43 0.23 -0.06 -0.08 0.02 0.28 0.01 0.09 0.06 0.02 0.04 0.09 0.04 0.05 -0.03 0.07 0.03 -0.05 0.11 0.04 -0.10 0.20 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 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.06 -0.05 -0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.02 -0.02 -0.02 0.00 0.01 0.08 0.04 -0.10 -0.11 -0.08 -0.02 0.02 0.02 0.05 -0.01 0.06 -0.01 0.01 -0.02 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.25 0.33 0.83 -0.05 0.14 -0.08 -0.02 -0.05 0.03 -0.04 0.06 -0.06 0.12 0.02 0.03 -0.00 0.02 0.01 0.06 0.03 0.03 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.05 0.02 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 -0.02 0.02 0.00 -0.01 -0.00 -0.04 0.03 0.04 0.17 -0.06 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.03 0.02 0.03 -0.06 -0.07 -0.03 0.04 -0.10 -0.01 -0.11 -0.04 0.13 -0.11 -0.04 -0.10 0.03 0.15 -0.06 0.14 -0.02 0.02 -0.06 0.07 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.42 -0.57 -0.08 0.24 -0.14 -0.03 -0.00 -0.02 -0.08 0.22 -0.17 0.29 0.04 0.08 -0.03 0.04 0.02 0.11 0.07 0.06 0.05 0.03 0.01 -0.00 0.05 0.03 -0.08 0.17 0.06 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.07 0.11 -0.07 -0.03 0.03 -0.03 -0.22 0.08 0.41 -0.11 -0.37 0.16 -0.02 0.01 -0.02 -0.01 0.03 0.01 -0.03 -0.03 -0.02 0.04 -0.00 0.01 0.03 -0.02 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.00 0.04 -0.02 0.00 -0.03 0.01 -0.00 0.24 -0.18 -0.26 0.02 0.24 -0.25 0.06 -0.02 0.01 -0.03 0.03 -0.02 -0.01 -0.07 0.04 -0.02 0.05 -0.04 0.12 0.02 0.03 -0.06 0.02 -0.00 0.02 0.04 0.02 0.05 -0.03 -0.01 0.04 -0.01 0.01 -0.04 0.10 0.04 -0.14 0.15 0.07 0.18 -0.06 -0.13 -0.02 -0.09 -0.10 0.07 0.15 -0.17 0.01 -0.08 0.18 -0.07 0.10 -0.02 0.02 -0.04 -0.03 -0.15 0.04 -0.02 -0.08 0.00 0.13 0.05 0.20 -0.09 -0.01 -0.00 -0.02 -0.05 0.10 0.02 -0.08 -0.09 -0.05 0.07 0.04 -0.00 0.15 -0.04 0.07 -0.02 0.03 -0.04 0.03 -0.03 0.02 0.10 -0.06 0.00 -0.09 0.01 -0.01 0.07 -0.06 -0.07 -0.02 -0.13 0.13 0.38 -0.00 0.03 -0.02 -0.01 0.00 -0.01 -0.14 0.07 -0.02 0.01 -0.02 0.38 0.07 0.09 -0.21 0.07 -0.01 0.05 0.13 0.07 0.21 -0.14 -0.06 0.17 -0.04 0.04 -0.15 0.39 0.17 -0.05 0.06 0.05 0.06 -0.00 -0.05 0.04 -0.04 -0.09 -0.04 -0.10 0.10 -0.00 0.03 -0.09 0.03 -0.06 0.03 0.00 -0.01 -0.02 0.04 0.00 -0.03 -0.09 0.01 0.16 0.04 0.15 -0.07 -0.03 0.01 -0.03 0.04 -0.08 -0.02 0.06 0.08 0.04 0.01 -0.08 0.05 -0.16 0.01 -0.06 0.03 -0.03 0.04 0.05 0.07 -0.03 -0.08 0.05 0.00 0.08 -0.01 0.01 0.09 -0.08 -0.09 -0.01 -0.11 0.10 -0.49 -0.06 0.00 -0.11 0.18 -0.10 -0.03 -0.10 0.06 -0.09 0.19 -0.15 -0.32 -0.07 -0.08 0.19 -0.06 0.01 -0.04 -0.11 -0.06 -0.17 0.11 0.05 -0.14 0.03 -0.03 0.13 -0.32 -0.13 -0.06 0.08 0.05 0.08 -0.01 -0.07 0.04 -0.04 -0.10 -0.03 -0.07 0.07 -0.01 0.02 -0.06 0.02 -0.07 0.01 -0.01 0.01 0.01 0.13 -0.08 0.00 -0.03 0.01 0.05 0.01 0.04 -0.02 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.04 0.01 0.02 0.05 -0.03 -0.00 0.00 0.02 -0.15 -0.04 -0.06 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.03 -0.02 -0.03 -0.00 -0.03 0.03 0.06 0.08 -0.01 0.26 -0.39 0.22 0.07 0.62 -0.26 0.23 -0.18 0.31 0.05 0.01 0.01 -0.05 0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.03 0.01 -0.02 0.02 0.01 0.03 -0.00 -0.02 0.02 -0.02 -0.04 -0.01 -0.03 0.03 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.13 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.06 -0.05 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.03 -0.08 -0.13 -0.16 -0.44 0.38 -0.13 0.10 0.33 0.01 0.64 -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 -0.01 0.00 -0.01 -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 0.01 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 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.08 0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.07 0.09 0.06 -0.03 -0.10 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.00 0.01 -0.42 -0.14 -0.10 0.52 -0.09 0.03 0.07 -0.24 -0.06 0.32 -0.24 -0.11 0.25 -0.10 0.05 -0.10 0.35 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 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.04 0.09 0.02 0.04 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.20 0.15 -0.22 -0.20 0.01 -0.27 0.56 0.04 0.04 0.07 -0.38 0.00 -0.20 0.36 0.25 0.04 -0.16 0.17 -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 -0.00 -0.02 0.06 -0.02 0.02 -0.01 0.00 0.02 0.01 0.01 -0.01 0.02 0.00 0.02 -0.00 0.02 0.01 -0.06 0.02 0.03 -0.10 0.08 -0.06 0.04 -0.03 0.04 -0.12 -0.06 -0.10 0.03 -0.04 0.03 0.04 0.06 -0.01 0.10 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.57 0.13 0.06 -0.07 -0.03 0.04 -0.03 -0.18 0.10 -0.03 -0.03 -0.03 -0.07 -0.11 0.07 0.31 -0.04 0.13 -0.14 -0.11 -0.04 -0.25 0.07 0.08 -0.25 0.15 0.02 0.15 -0.35 -0.10 -0.02 0.03 0.03 0.01 0.02 -0.00 0.02 -0.01 -0.04 0.01 -0.11 0.08 0.04 0.01 -0.06 0.02 0.04 -0.07 -0.01 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.02 0.01 0.05 0.02 -0.08 -0.04 0.02 -0.02 0.01 -0.01 0.01 -0.03 -0.02 -0.03 0.01 -0.01 0.01 -0.03 -0.01 0.09 -0.02 -0.04 0.10 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.15 0.03 0.02 -0.03 -0.00 0.01 -0.01 -0.06 0.03 -0.01 -0.01 -0.02 -0.23 0.11 -0.20 -0.07 -0.02 -0.23 0.46 -0.01 0.02 -0.09 0.46 -0.00 0.17 -0.38 -0.28 -0.03 0.18 -0.22 -0.00 0.02 0.02 -0.00 0.02 0.01 0.02 -0.01 -0.02 -0.00 -0.04 0.02 0.01 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 0.01 -0.05 0.01 0.01 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 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.02 0.10 -0.03 -0.02 0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 -0.02 -0.01 0.12 0.10 0.10 -0.12 0.22 0.24 0.29 -0.13 -0.23 -0.15 0.32 -0.28 -0.19 0.23 -0.02 -0.15 -0.41 0.42 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 0.02 0.03 -0.02 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 -0.05 -0.04 -0.07 0.02 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 -0.02 0.00 0.00 -0.02 0.01 0.00 0.03 -0.03 -0.01 0.02 0.00 0.01 -0.01 0.02 0.02 0.19 0.13 0.13 -0.19 0.32 0.38 0.42 -0.19 -0.31 0.10 -0.22 0.19 0.13 -0.15 0.00 0.10 0.28 -0.29 0.04 -0.01 0.03 -0.02 0.00 -0.00 0.01 -0.03 0.03 0.02 0.04 0.03 -0.07 0.01 -0.06 0.00 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.00 0.01 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 0.01 -0.02 0.06 -0.06 -0.04 -0.07 -0.07 0.06 0.01 0.01 0.02 -0.01 -0.00 0.00 0.04 -0.02 0.02 -0.00 0.02 -0.04 -0.01 -0.01 0.05 -0.01 -0.01 0.04 -0.03 -0.00 -0.07 0.06 0.02 -0.05 -0.01 -0.03 0.03 -0.06 -0.05 0.30 -0.20 -0.30 -0.15 -0.04 0.26 0.01 -0.05 0.23 0.17 0.36 -0.12 -0.08 -0.37 0.41 0.06 0.24 0.12 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.05 0.02 0.03 0.03 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 -0.00 0.00 0.02 -0.08 0.07 -0.03 -0.05 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.35 0.26 0.37 0.18 0.08 -0.32 0.04 0.05 -0.33 0.15 0.31 -0.10 -0.06 -0.30 0.33 0.05 0.22 0.08 0.09 -0.01 0.08 -0.13 0.03 -0.03 0.01 0.03 -0.06 -0.03 -0.06 -0.03 -0.14 0.02 -0.11 0.01 0.01 0.00 -0.08 0.01 -0.03 0.20 -0.07 0.09 0.05 0.03 0.02 -0.10 -0.07 -0.04 -0.07 0.02 -0.02 0.04 0.03 0.04 0.08 -0.00 0.03 -0.01 -0.03 0.05 0.02 0.06 0.04 -0.04 -0.02 -0.02 0.17 -0.03 -0.03 0.04 0.26 -0.15 0.10 0.02 0.13 -0.12 -0.03 -0.03 0.16 -0.02 -0.03 0.12 -0.08 -0.01 -0.24 0.17 0.08 -0.19 0.00 -0.09 0.12 -0.24 -0.15 -0.13 0.11 0.17 0.08 0.06 -0.16 0.06 0.01 -0.20 -0.11 -0.28 0.10 0.07 0.20 -0.23 -0.04 -0.16 -0.10 -0.16 0.02 -0.12 -0.12 0.02 -0.04 0.01 -0.03 0.02 0.01 0.02 0.02 0.28 -0.04 0.20 0.02 -0.00 0.00 -0.10 0.01 -0.03 0.24 -0.09 0.10 0.07 0.05 0.02 -0.10 -0.06 -0.02 -0.08 0.03 -0.03 0.05 0.03 0.04 0.08 -0.00 0.03 0.00 0.03 -0.02 -0.00 -0.02 -0.02 -0.24 -0.10 -0.07 0.23 -0.02 -0.05 0.06 0.31 -0.21 0.11 0.02 0.15 -0.09 -0.02 -0.03 0.13 -0.01 -0.03 0.12 -0.06 -0.01 -0.21 0.14 0.07 -0.18 0.01 -0.08 0.11 -0.22 -0.14 0.05 -0.05 -0.09 -0.07 -0.03 0.15 -0.09 0.01 0.18 0.04 0.18 -0.08 -0.05 -0.04 0.06 0.04 0.10 0.02 -0.00 0.00 -0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.11 0.02 0.29 -0.25 -0.01 0.05 -0.04 0.03 0.01 -0.01 -0.00 -0.08 -0.08 -0.04 -0.02 0.01 -0.01 -0.13 0.15 -0.02 -0.10 0.13 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.20 0.05 0.02 0.05 0.02 -0.04 0.01 0.08 -0.05 0.02 0.05 0.02 -0.41 -0.21 0.09 0.43 -0.08 0.05 -0.11 -0.35 -0.18 0.05 -0.06 0.01 0.01 0.17 0.12 -0.12 0.16 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 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 0.03 0.07 0.04 0.01 -0.12 0.06 -0.08 0.02 -0.03 -0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.74 0.31 0.06 0.01 0.18 -0.21 0.08 0.25 -0.10 -0.07 0.27 -0.04 0.09 0.06 -0.01 -0.06 -0.00 0.05 -0.01 0.13 0.04 0.03 0.04 -0.05 0.09 0.00 0.07 -0.03 0.09 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.00 -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 -0.03 -0.04 -0.02 -0.04 0.05 -0.04 0.02 -0.01 0.01 0.02 0.03 0.02 -0.00 -0.14 0.06 0.02 0.02 0.02 0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.18 -0.07 -0.01 0.05 0.36 -0.49 0.13 0.38 -0.03 -0.03 0.57 0.05 -0.08 -0.04 -0.00 -0.04 0.03 -0.08 -0.04 -0.11 -0.02 0.01 -0.10 0.04 -0.05 -0.05 -0.10 0.03 -0.09 -0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.06 0.09 0.05 0.01 0.06 -0.03 0.04 -0.01 0.02 -0.08 -0.08 -0.04 -0.02 -0.04 0.01 -0.08 -0.03 -0.04 -0.01 -0.08 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.30 -0.15 -0.04 0.18 0.08 -0.18 -0.04 -0.03 0.08 0.14 0.20 0.17 0.28 0.12 0.09 0.26 -0.13 0.25 0.26 0.26 0.03 0.04 0.29 -0.12 0.08 0.17 0.30 -0.06 0.20 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 -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 0.01 0.00 -0.04 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.03 -0.00 0.01 0.01 0.00 0.00 -0.08 0.01 -0.02 -0.02 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.03 0.01 -0.06 -0.01 0.03 0.03 0.04 -0.03 -0.05 -0.03 -0.05 0.37 0.11 0.23 0.41 -0.17 0.08 0.40 0.01 -0.07 0.13 -0.32 0.05 0.20 -0.23 -0.25 0.04 -0.34 -0.07 -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 -0.01 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 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.35 0.21 -0.17 -0.24 0.26 0.60 0.37 -0.27 0.30 0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.02 0.02 -0.01 0.02 0.03 -0.04 0.01 0.03 0.00 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 0.00 0.00 -0.00 -0.04 -0.02 -0.00 0.02 0.01 0.00 -0.05 0.03 -0.03 0.01 -0.00 0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.11 0.04 0.03 0.56 -0.03 -0.13 -0.19 -0.48 0.12 0.33 0.25 0.35 -0.04 0.01 -0.04 -0.04 0.02 -0.04 -0.06 -0.01 0.01 0.02 -0.12 0.03 0.10 -0.10 -0.10 0.01 -0.13 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.00 -0.02 -0.01 0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.01 0.01 0.01 0.02 -0.06 0.01 0.03 0.02 0.01 0.05 -0.00 -0.01 -0.01 -0.05 0.00 0.02 0.02 0.02 0.11 0.02 0.08 0.06 -0.03 -0.07 0.05 -0.08 -0.04 0.01 -0.02 0.01 -0.24 0.05 -0.02 -0.01 0.19 -0.12 0.05 -0.05 -0.04 0.02 -0.06 -0.09 0.09 -0.02 -0.05 -0.11 0.07 -0.09 -0.41 0.44 -0.16 0.28 0.56 -0.03 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 -0.06 0.00 0.00 -0.00 0.01 0.01 0.00 0.05 -0.01 0.00 0.01 -0.04 -0.04 -0.02 0.04 -0.01 0.10 0.04 0.05 0.06 -0.03 -0.09 0.02 -0.08 -0.03 -0.01 0.01 0.00 -0.16 0.05 0.01 -0.01 0.14 -0.07 -0.07 0.39 0.33 -0.06 0.32 0.32 -0.44 0.01 0.47 -0.02 -0.05 0.01 -0.04 0.01 0.03 0.01 0.02 0.02 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 0.02 -0.02 -0.00 0.03 0.02 0.00 0.01 0.02 -0.00 0.02 -0.00 0.01 -0.07 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.01 -0.02 -0.04 0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.01 -0.04 -0.03 -0.01 -0.06 -0.00 0.01 0.02 0.05 -0.00 -0.02 -0.03 -0.02 -0.30 -0.15 -0.12 -0.17 0.10 0.31 -0.00 0.25 0.09 0.04 -0.05 -0.00 0.42 -0.14 -0.03 0.02 -0.37 0.16 0.02 0.14 0.12 -0.01 0.09 0.06 -0.11 -0.02 0.17 -0.05 0.07 -0.06 -0.18 0.21 -0.10 0.14 0.27 -0.04 -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 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 -0.01 0.02 0.01 -0.00 0.01 0.00 0.01 -0.01 0.02 0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.03 0.01 0.02 0.01 0.02 -0.18 -0.42 0.23 -0.22 0.13 0.50 0.38 0.10 -0.04 0.05 -0.13 0.03 -0.28 -0.01 -0.12 -0.01 0.22 -0.17 -0.07 -0.08 -0.06 -0.01 0.06 0.08 -0.07 0.07 -0.11 -0.01 -0.11 0.03 -0.01 -0.05 0.09 -0.04 -0.05 0.05 -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 -0.00 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 -0.01 0.01 -0.00 0.00 -0.04 0.02 -0.02 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.09 0.06 -0.05 0.03 0.10 0.09 0.01 -0.01 0.00 -0.03 0.01 -0.09 0.00 -0.03 -0.00 0.07 -0.04 0.26 0.32 0.26 0.05 -0.33 -0.35 0.37 -0.32 0.43 0.06 0.10 0.00 0.12 -0.05 -0.08 -0.03 -0.07 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -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 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.04 -0.03 0.04 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.04 0.04 -0.02 0.01 0.03 0.05 -0.02 -0.02 -0.03 -0.00 0.01 -0.04 0.00 -0.01 -0.00 0.05 0.01 0.19 -0.08 -0.05 0.07 0.29 -0.08 -0.19 0.10 -0.07 0.31 0.55 -0.02 0.35 0.02 -0.50 0.00 -0.03 -0.12 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 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 -0.04 -0.03 0.03 0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.61 -0.06 -0.02 0.21 0.45 -0.44 -0.18 0.06 0.01 -0.14 -0.22 -0.00 -0.12 -0.04 0.22 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 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 -0.01 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 -0.03 -0.00 -0.05 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.02 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 -0.03 0.01 -0.01 0.01 0.54 -0.25 0.35 -0.05 0.13 -0.18 -0.10 0.14 0.66 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.01 -0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.13 0.28 -0.39 0.23 -0.10 0.14 -0.22 0.43 0.19 0.27 -0.25 0.01 -0.28 -0.03 -0.16 -0.01 0.12 -0.37 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.03 0.01 0.04 -0.02 -0.03 -0.01 -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 0.02 -0.02 -0.00 0.01 0.02 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.02 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.05 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.02 -0.02 0.02 0.06 -0.10 0.14 -0.15 0.06 -0.14 -0.01 -0.23 -0.08 0.61 0.15 -0.19 0.04 0.15 0.24 0.02 -0.24 -0.53 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.03 -0.00 0.02 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.09 0.01 -0.09 -0.09 -0.06 -0.01 -0.02 0.00 -0.04 0.01 -0.02 0.18 -0.07 0.03 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.06 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.18 0.01 -0.16 0.19 -0.05 0.31 0.10 0.30 0.09 0.09 0.50 -0.12 0.14 0.26 0.39 0.06 -0.31 -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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.10 -0.17 -0.02 -0.04 -0.16 -0.08 -0.05 -0.04 0.01 0.05 0.00 -0.00 -0.12 0.38 0.07 0.00 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.12 0.04 0.01 0.06 -0.00 -0.01 -0.06 -0.11 0.06 0.07 0.03 0.06 0.02 0.13 -0.03 0.45 -0.17 0.18 0.27 0.19 0.02 -0.19 0.38 -0.04 -0.11 0.21 0.26 0.01 0.05 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 -0.39 -0.39 0.11 0.41 0.32 -0.04 -0.04 -0.10 -0.01 0.03 0.08 -0.04 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.40 0.07 -0.20 0.14 0.10 -0.11 -0.10 -0.24 0.08 0.07 0.23 0.03 -0.00 -0.01 -0.02 -0.05 0.02 -0.02 -0.06 -0.02 0.01 0.01 -0.04 0.01 0.03 -0.02 -0.03 -0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.04 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.15 -0.18 -0.20 0.14 0.34 -0.04 0.08 -0.25 0.71 -0.07 -0.05 -0.25 -0.08 -0.24 0.19 0.14 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.00 -0.01 0.00 -0.01 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 0.45 0.41 -0.24 0.04 -0.11 0.29 0.01 -0.30 0.04 -0.05 -0.05 0.04 0.09 -0.01 0.03 -0.07 0.21 0.09 0.07 0.32 0.10 0.29 -0.23 -0.18 -0.03 -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 0.01 0.03 -0.00 -0.01 0.00 -0.02 -0.00 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.09 -0.34 -0.31 0.18 -0.03 0.08 -0.22 -0.01 0.23 0.06 -0.07 -0.07 0.05 0.12 -0.01 0.04 -0.10 0.29 0.11 0.09 0.42 0.13 0.38 -0.30 -0.23 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.00 0.02 -0.03 -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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.15 0.17 -0.31 0.04 -0.12 0.13 0.28 0.09 -0.25 0.18 0.47 -0.22 -0.25 -0.18 0.47 -0.20 0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 -0.00 0.01 -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 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.25 -0.28 0.51 -0.07 0.19 -0.22 -0.47 -0.16 -0.15 0.11 0.28 -0.13 -0.15 -0.11 0.28 -0.12 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.00 0.03 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 -0.05 -0.12 0.01 0.01 -0.02 0.07 0.20 0.16 0.69 -0.18 -0.50 0.37 -0.00 0.01 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 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 -0.12 -0.43 -0.38 -0.13 0.03 -0.05 0.56 0.04 -0.56 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.05 0.06 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 0.18 -0.24 -0.22 0.28 0.71 -0.04 -0.06 0.16 -0.46 0.04 0.03 0.12 -0.03 -0.07 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.04 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 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.30 -0.23 -0.59 -0.05 -0.03 -0.02 0.64 -0.27 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.04 -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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.65 -0.09 0.25 0.28 0.61 0.20 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.42 0.52 0.55 0.18 0.44 -0.04 0.01 -0.05 0.09 0.00 0.00 0.01 -0.00 -0.01 0.01 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.00 -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 0.01 -0.01 0.02 0.14 0.12 0.84 -0.15 0.38 0.20 0.01 -0.22 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 0.02 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 0.00 -0.08 -0.03 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.10 -0.06 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 0.04 0.04 0.20 0.05 0.17 -0.14 0.91 0.13 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.04 0.09 0.11 0.08 0.06 -0.03 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 0.02 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.04 -0.06 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 -0.01 -0.01 -0.04 -0.01 -0.03 0.02 -0.17 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.13 0.08 0.22 0.51 0.58 0.42 0.31 -0.14 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.08 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.60 0.67 0.27 -0.02 0.10 -0.14 -0.27 -0.10 -0.00 0.00 0.00 0.01 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 0.02 -0.07 0.04 -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 -0.24 0.84 -0.46 -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 -0.02 -0.01 -0.02 0.02 -0.12 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 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 27 28 29 30 31 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.97376 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 237.07661 1999.27009 5883.11537 6607.87739 0.99992 0.01142 -0.0047 -0.01154 0.99957 -0.02678 0.00439 0.02683 0.99963 asymmetric 1 0.04332 0.01472 0.01311 0.90270 0.30677 0.27312 653320.6 26.86 57.71 66.22 90.79 114.54 127.10 138.42 163.71 174.40 185.63 206.91 222.71 244.64 260.07 291.17 319.63 361.28 384.59 440.02 490.86 541.58 579.69 629.66 650.27 680.75 687.91 758.77 800.93 914.93 1018.52 1053.99 1146.31 1158.74 1237.57 1302.69 1328.44 1453.09 1482.61 1492.66 1525.12 1530.55 1550.31 1614.98 1658.91 1674.52 1682.59 1683.59 1713.80 1719.19 1741.78 1759.80 1833.70 1955.52 2031.02 2058.06 2084.47 2094.99 2099.78 2114.64 2117.97 2119.38 2123.79 2124.59 2128.45 2129.20 2133.89 2140.62 2145.89 2189.45 2278.78 2475.55 4362.03 4369.92 4370.08 4395.28 4395.99 4447.10 4451.11 4467.98 4517.14 4518.96 4530.02 4543.53 4546.91 4554.73 4557.37 4603.40 0.248837 0.267933 0.268877 0.199508 -1086.822331 -1086.803235 -1086.802291 -1086.871661 168.130 65.173 146.000 0.000 0.000 0.000 0.889 2.981 42.291 0.889 2.981 32.719 166.353 59.211 70.990 1 0.593 1.986 6.771 2 0.594 1.981 5.254 3 0.595 1.979 4.981 4 0.597 1.972 4.358 5 0.600 1.963 3.901 6 0.601 1.957 3.696 7 0.603 1.952 3.530 8 0.607 1.938 3.203 9 0.609 1.931 3.081 10 0.612 1.924 2.961 11 0.616 1.909 2.753 12 0.620 1.897 2.612 13 0.625 1.879 2.435 14 0.630 1.866 2.321 15 0.639 1.837 2.111 16 0.648 1.807 1.941 17 0.663 1.761 1.723 18 0.672 1.733 1.614 19 0.696 1.663 1.385 20 0.721 1.593 1.207 21 0.747 1.520 1.054 22 0.768 1.464 0.952 23 0.798 1.388 0.834 24 0.811 1.357 0.790 25 0.830 1.310 0.729 26 0.835 1.299 0.715 27 0.882 1.189 0.593 28 0.912 1.125 0.531 0.170999e-91 -91.767006 -211.301340 0.489581e+23 22.689825 52.245253 0.108124e+09 8.033922 18.498789 0.100000e+01 0.000000 0.000000 0.143479e+09 8.156787 18.781696 0.315585e+07 6.499116 14.964768 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8258 7.8372 5.7814 9.9086 -111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578 -12.6450 9.1086 3.5363 15.4509 -10.3750 -5.3578 38.7923 35.8074 27.5736 -24.9737 71.1407 91.1259 -8.0410 7.6180 -0.6401 0.6896 -3853.5164 -1047.7670 -544.0175 227.1015 -146.5075 38.6068 -21.2680 -69.6500 -14.9830 -865.7909 -711.8946 -276.9878 -12.2509 27.1078 10.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1087.071168 2.469E-9 5.49E-6 0.2488367 0.2679326 -1086.8032354 -1086.8022912 -1086.8716605 -9.8226892,9.8449942,-0.022305,12.6623812,-4.4491234,-1.0337706 C01 [X(C8H16N1O5P1)] 0.362402 2.2285436 3.1779517 3.9396257 0.0378539 0.2060203 -0.1914235 3.3894565 -0.4089305 -0.4133926 0.2597698 3.2235604 -2.7705993 0.3917905 -0.0580746 0.7772108 -1.0432011 -0.0074688 -0.1226952 -0.2131247 -0.92286 -1.2294045 -0.1317705 0.4411303 -0.2170834 -1.1492511 0.4823989 0.7161568 0.4436551 -1.6859974 -0.9589969 -0.3947488 -0.1251809 -0.2304779 -2.0605408 -0.0055607 -0.0402962 -0.2579845 -0.9304471 -1.5523487 0.0609651 -0.376934 0.1463952 -1.0650366 0.1684787 -0.3211564 0.0371626 -1.2802681 -1.2633437 0.6273472 0.3599605 0.4583522 -1.6121448 -0.6939377 -0.04496 -0.5699474 -1.0292232 -0.8309868 -0.3236285 -0.4006034 -0.1506655 -1.2151009 -0.652413 -0.2134671 -0.6231211 -0.9513862 1.8899467 0.0046888 0.3728252 0.1700637 1.1087832 -0.0215545 0.7660272 -0.0867741 0.160143 -0.9735636 -0.1488274 -0.128289 -0.3562985 -0.3614382 -0.1356392 -0.0976732 -0.0088235 -0.2591369 1.8244127 -0.0292077 0.2711961 -0.2682565 2.0487319 1.3185573 0.5153545 1.3070245 1.4512918 -0.1721689 -0.0969971 -0.039768 -0.0044079 -0.3004167 0.0440339 -0.1179182 0.0035404 0.0951405 0.5790969 0.1083502 0.2476335 -0.0310488 0.2013968 -0.1114053 0.1227902 -0.1325607 0.2807424 0.1328569 -0.2371694 -0.2268782 -0.0916604 0.6214855 0.1732642 -0.1781773 0.0611991 0.3242888 0.6969365 0.0941221 -0.4665015 -0.0546141 0.2596375 0.0875477 -0.4347704 -0.0496768 0.8812818 0.3200696 0.0664052 -0.0242462 0.0949876 1.1504627 -0.1605847 -0.0534439 -0.2875636 0.3334217 0.0980852 0.022609 -0.06348 0.005027 0.0191727 0.0243311 -0.1618315 -0.0153775 0.1901614 0.1501816 0.0178468 -0.0284254 -0.0673187 -0.0152882 -0.0633312 -0.0188892 -0.0760565 -0.0488661 0.0049118 0.0603309 -0.0753844 0.0475157 0.0676486 0.0066347 -0.0695322 0.034688 0.0934742 0.0392256 -0.0166428 0.0956688 -0.0719447 0.0307657 0.0084525 0.1185467 0.0735467 0.0669568 -0.032251 0.0215672 0.0145165 0.0718624 0.1102784 -0.0454424 0.0935398 -0.0388219 -0.0249144 0.0153568 -0.0465539 -0.0684751 -0.081843 -0.1069578 -0.0560126 -0.0510377 -0.0305989 0.10312 -0.0318218 -0.0710289 -0.0372616 0.041869 0.0165508 0.1563895 -0.0884212 0.1009984 -0.1023335 0.0866022 0.0550356 -0.047472 0.0282569 0.0107951 0.0171165 -0.0240884 -0.0700079 -0.177663 0.0814191 -0.0327439 0.0791371 -0.0111544 -0.2085984 -0.0235941 0.055047 0.0631262 0.039206 -0.0777803 -0.0002098 -0.0003592 -0.0238418 0.0648895 -0.0394312 -0.0166279 -0.0236137 0.1171556 0.0750103 0.0252979 0.041653 0.0045341 -0.0388767 0.0936138 0.0693805 0.0630133 0.0210354 -0.1091346 0.0163069 0.0238305 0.0542195 0.1198151 -0.0113976 -0.0622265 0.02977 -0.0081734 0.0244924 -0.0949091 0.0006757 -0.0301816 0.0066585 -0.1272733 0.0446179 -0.0524105 -0.0233307 0.0544853 -0.0148704 0.1053081 0.014006 -0.0088297 -0.0325388 0.1116643 0.0559143 -0.0458296 0.0718175 -0.0713883 -0.0702812 -0.0435429 -0.0156258 -0.0109725 -0.0867362 -0.055117 -0.0016907 -0.0821324 0.100179 -0.0219408 0.0114633 -0.0252216 0.0266692 0.0042166 0.0581717 0.1111408 213.4455358|11.6552924|203.1703436|13.3995652|17.2315332|174.6835033 0.000006395 -0.000012881 0.000006477 -0.000000814 0.000006103 0.000000471 -0.000003254 -0.000002448 -0.000007255 0.000005886 0.000000904 0.000000479 -0.000008734 -0.000005136 -0.000008159 0.000008102 -0.000003815 -0.000004976 0.000002308 0.000012952 0.000012051 0.000004323 -0.000006426 -0.000001651 -0.000009761 -0.000002525 -0.000002454 0.000006751 0.000008113 0.000005858 0.000007204 0.000011061 -0.000003909 -0.000009395 0.000008197 -0.000000068 0.000000881 -0.000002216 -0.000003482 0.000006774 -0.000007397 -0.000004135 -0.000010837 -0.000007381 -0.000000047 -0.000000052 0.000002589 0.000001424 0.000006007 -0.000003135 -0.000003795 0.000008414 0.000001584 0.000001642 0.000001596 -0.000003122 0.000002263 0.000003192 0.000007044 -0.000001132 -0.000001230 0.000009759 0.000003752 0.000001470 0.000003885 0.000003415 -0.000003516 0.000002959 0.000004673 -0.000005362 0.000007488 0.000000277 -0.000006865 0.000002250 0.000000203 0.000002112 -0.000009709 -0.000000537 -0.000002263 -0.000008519 -0.000003338 0.000001283 -0.000005139 0.000000849 0.000000453 -0.000002032 -0.000001355 -0.000004073 0.000000332 0.000002660 -0.000006995 -0.000003337 -0.000000199 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; 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 Dicrotophos CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 449 A 434 A 434 682 449 63 63 1257.7339876253 31 31 31 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 -0.0308584861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.610107 0.000000 1.589919 2.489301 0.000000 1.595194 2.594105 2.478380 0.000000 1.486216 2.535286 2.635308 2.607127 0.000000 5.571965 4.349732 5.812930 5.485682 6.803319 0.000000 5.397039 4.699565 5.765978 4.663237 6.689299 2.273659 0.000000 2.675837 1.415402 3.067839 3.119639 3.880736 2.998306 3.569579 0.000000 3.364097 2.344829 3.984196 3.198193 4.562234 2.391577 2.412388 1.332923 0.000000 4.759565 3.755205 5.131608 4.422135 6.026940 1.249490 1.351062 2.491412 1.486130 0.000000 3.550639 2.413429 3.322331 4.249862 4.720831 3.140240 4.297416 1.486373 2.559766 3.130639 0.000000 6.835084 6.083702 7.097025 6.090303 8.144870 2.741026 1.462152 4.861008 3.772799 2.431697 5.346346 0.000000 5.061793 4.797589 5.482259 3.955853 6.314881 3.626665 1.465255 3.968430 2.857855 2.490745 4.916653 2.475955 0.000000 2.661370 3.894493 1.459601 3.069677 3.344765 7.017409 6.691499 4.442056 5.211538 6.262546 4.641627 7.972642 6.173988 0.000000 2.664946 3.429649 3.869763 1.457809 3.114030 6.035311 4.939713 4.000394 3.716509 4.889179 5.341487 6.332553 4.070196 4.373690 0.000000 3.251116 2.512454 4.218228 2.798976 4.270341 3.245031 2.701156 2.079051 1.082450 2.205298 3.499438 4.111631 2.734982 5.353310 2.914515 0.000000 4.014664 2.693930 3.911606 4.965972 4.928444 3.608912 5.102117 2.120738 3.223954 3.824221 1.094752 6.097904 5.827606 5.281362 5.970662 4.086178 0.000000 4.456658 3.354854 4.149156 4.896571 5.718080 2.487284 3.874341 2.136573 2.745337 2.753189 1.087619 4.692668 4.708334 5.350212 5.947114 3.809847 1.776289 0.000000 3.324871 2.642090 2.633825 4.131315 4.504844 4.067838 4.930092 2.119660 3.271324 3.926660 1.093029 6.003803 5.326427 3.819253 5.411585 4.107001 1.765309 1.784132 0.000000 7.292782 6.331540 7.616196 6.718218 8.549634 2.459375 2.104120 5.067240 4.019492 2.590749 5.457390 1.088238 3.367445 8.619236 6.942160 4.427924 6.048761 4.747750 6.251240 0.000000 7.380904 6.758370 7.744586 6.449284 8.637641 3.742105 2.084293 5.646721 4.455080 3.279059 6.288790 1.090696 2.558397 8.534476 6.487967 4.562164 7.058755 5.709366 6.916709 1.774787 0.000000 7.157594 6.481481 7.179847 6.441429 8.550113 3.099959 2.119039 5.194827 4.290416 2.945657 5.437460 1.094709 2.950762 7.952861 6.867458 4.782018 6.254721 4.658708 5.968401 1.776855 1.775930 0.000000 5.673117 5.560062 5.847395 4.503943 6.987569 4.211189 2.092345 4.689364 3.727404 3.213381 5.439253 2.623040 1.092989 6.345583 4.744092 3.739130 6.430215 5.120453 5.711196 3.676006 2.598291 2.727177 0.000000 5.589697 5.359942 6.229161 4.373843 6.690142 4.282500 2.114709 4.679659 3.462883 3.174447 5.778795 2.864027 1.093306 6.904223 4.111334 3.040711 6.613518 5.630426 6.250667 3.654851 2.567214 3.551540 1.775105 0.000000 4.032200 3.958538 4.488172 2.876469 5.285857 3.854198 2.118367 3.335299 2.416928 2.627532 4.398636 3.396730 1.086794 5.164005 3.122208 2.193500 5.328550 4.408618 4.683972 4.203138 3.622094 3.793417 1.763290 1.778571 0.000000 3.526688 4.506086 2.040261 4.001297 4.270286 7.239129 7.073364 4.855953 5.712989 6.612502 4.730115 8.255173 6.667901 1.087282 5.369447 6.024903 5.361285 5.335591 3.756071 8.889911 8.887603 8.102060 6.727915 7.500635 5.734720 0.000000 2.925908 4.313660 2.100660 3.508736 3.092300 7.873323 7.571879 5.123428 5.933695 7.106771 5.390401 8.903843 7.012565 1.090682 4.616761 5.961098 5.888690 6.204899 4.594797 9.528566 9.436388 8.949663 7.250044 7.653921 5.962023 1.786335 0.000000 2.949849 4.255466 2.096612 2.751666 3.754097 7.018917 6.345168 4.664216 5.175072 6.134743 5.055768 7.594960 5.626288 1.090403 3.955196 5.206736 5.837305 5.642333 4.339767 8.344749 8.046433 7.567071 5.696187 6.307234 4.629002 1.787576 1.795261 0.000000 2.899668 3.175715 4.310876 2.104068 3.257102 5.607731 4.697285 3.728122 3.318100 4.524788 5.175016 6.086209 4.058395 5.084465 1.090803 2.364123 5.678610 5.778308 5.447441 6.552094 6.258422 6.754889 4.920996 3.990801 3.241924 6.047805 5.331471 4.815073 0.000000 3.529015 4.222613 4.496956 2.040046 4.148816 6.110390 4.639957 4.506887 3.976767 4.888308 5.828257 5.927754 3.525851 4.849689 1.087424 3.167478 6.575683 6.274074 5.913151 6.647389 5.935597 6.442084 4.078620 3.441362 2.687924 5.781165 5.211551 4.217505 1.784903 0.000000 2.987550 4.029620 4.195331 2.093590 2.948355 7.073224 6.029396 4.842685 4.717901 5.952340 6.124916 7.417355 5.122904 4.478600 1.090139 3.927087 6.679045 6.826432 6.092663 8.028022 7.543911 7.942643 5.739276 5.111355 4.174398 5.544259 4.469388 4.090428 1.791948 1.788373 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1582,-.0001,-.324;-1.0704,-.946,-1.0411;-2.3655,-.7291,1.0737;-1.4302,1.3524,.1067;-3.3443,.1632,-1.2046;3.1913,-1.5558,-.4193;3.1744,.625,.2237;.2126,-1.2262,-.5131;1.1668,-.3195,-.7233;2.5773,-.4763,-.2823;.27,-2.542,.1759;4.5923,.5788,.5776;2.46,1.8358,.6367;-3.1956,-.1451,2.1226;-1.2878,2.4695,-.819;.904,.595,-1.2394;.0573,-3.341,-.5415;1.2493,-2.7142,.6166;-.498,-2.5825,.9527;5.1308,-.0769,-.1039;5.0027,1.5865,.5017;4.7318,.2191,1.6021;2.7324,2.0726,1.6683;2.7354,2.6816,.0009;1.3834,1.6924,.5984;-3.1856,-.8656,2.9369;-4.2137,-.0025,1.7583;-2.765,.802,2.4491;-.8126,2.1402,-1.744;-.6536,3.192,-.3107;-2.267,2.9018,-1.0257; 0.9027000 0.3067662 0.2731197 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= 434 RedAO= T EigKep= 3.47D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 449 449 449 449 449 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.07116803640 -1087.07116804 1 1.083571210151e+03 -5.072945226237e+03 1.644583950002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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. PT134.700S 2024-09-19T20:32:43.000 -77.21630 -19.17894 -19.16992 -19.16856 -19.10930 -19.09755 -14.35315 -10.28410 -10.26190 -10.22756 -10.22672 -10.19646 -10.19307 -10.18178 -10.16917 -6.69594 -4.85868 -4.85797 -4.85650 -1.12314 -1.06497 -1.05118 -1.04390 -0.99363 -0.94077 -0.81353 -0.74288 -0.73495 -0.71708 -0.70887 -0.69486 -0.64028 -0.57739 -0.55363 -0.53431 -0.52043 -0.51228 -0.49624 -0.48282 -0.47897 -0.47067 -0.46333 -0.45171 -0.44782 -0.44312 -0.43511 -0.41404 -0.40771 -0.40335 -0.40132 -0.39387 -0.38745 -0.38180 -0.37402 -0.36661 -0.35661 -0.34569 -0.33537 -0.32384 -0.31487 -0.28598 -0.26298 -0.25275 -0.03700 -0.00181 0.01199 0.01714 0.02237 0.03015 0.03526 0.03730 0.04334 0.04760 0.05125 0.05509 0.06062 0.06306 0.06940 0.07501 0.07633 0.07980 0.08626 0.08706 0.09625 0.09867 0.10012 0.10321 0.11010 0.11407 0.11671 0.11903 0.12531 0.12764 0.13243 0.13791 0.14193 0.14472 0.14520 0.15420 0.15766 0.16585 0.17247 0.17421 0.18058 0.18139 0.18847 0.19280 0.19737 0.20131 0.20569 0.20616 0.21069 0.21805 0.21960 0.22251 0.22310 0.23159 0.23630 0.24175 0.24441 0.25108 0.25611 0.25895 0.26106 0.26530 0.26860 0.27483 0.28053 0.28750 0.29149 0.29244 0.29735 0.29897 0.30513 0.30640 0.31627 0.32269 0.32941 0.33244 0.34113 0.34248 0.35015 0.35662 0.36210 0.36596 0.37079 0.38144 0.38581 0.39598 0.40501 0.40802 0.41109 0.42587 0.43752 0.44127 0.45433 0.46155 0.46698 0.47540 0.48204 0.48751 0.49765 0.50247 0.51605 0.52153 0.52987 0.54287 0.54592 0.55597 0.56625 0.57174 0.58814 0.60432 0.60606 0.61390 0.62762 0.63549 0.63991 0.65078 0.65814 0.66554 0.66770 0.67289 0.68116 0.68916 0.69759 0.70667 0.70770 0.71239 0.72462 0.73368 0.73672 0.74062 0.74625 0.75857 0.76721 0.78541 0.80089 0.82624 0.83548 0.86497 0.87965 0.89351 0.91024 0.92646 0.92797 0.94683 0.95193 0.97641 0.99740 1.00815 1.01883 1.02410 1.03357 1.05062 1.05433 1.06925 1.09085 1.10031 1.10425 1.14458 1.15075 1.15656 1.16736 1.17476 1.18177 1.18350 1.20882 1.21735 1.22261 1.23409 1.25797 1.26223 1.27706 1.30637 1.31374 1.32744 1.34107 1.38641 1.38757 1.39741 1.40125 1.43317 1.44318 1.45646 1.46736 1.48285 1.49104 1.49711 1.50218 1.50962 1.52936 1.54457 1.55286 1.55352 1.56294 1.56818 1.57021 1.57772 1.59010 1.59800 1.60172 1.61020 1.61640 1.62138 1.63443 1.65976 1.66293 1.66934 1.68025 1.69063 1.71209 1.72295 1.72925 1.74055 1.74721 1.75684 1.77414 1.78719 1.79480 1.80760 1.82879 1.83498 1.84697 1.86880 1.87955 1.90242 1.90648 1.92660 1.93665 1.99135 2.00038 2.01015 2.02143 2.04269 2.06499 2.08070 2.09671 2.12352 2.13135 2.14301 2.15292 2.16941 2.18422 2.19827 2.20826 2.21979 2.29537 2.36044 2.38939 2.40295 2.43167 2.43780 2.44496 2.45174 2.47074 2.47851 2.48477 2.48972 2.50889 2.51114 2.51723 2.52734 2.53790 2.54757 2.55310 2.56073 2.56331 2.58289 2.58967 2.60506 2.61529 2.62960 2.63512 2.63972 2.65342 2.66679 2.69202 2.71248 2.73552 2.76082 2.77131 2.78355 2.80001 2.81369 2.82626 2.84444 2.84766 2.86650 2.88917 2.90868 2.91841 2.92901 2.95144 2.96097 2.96676 2.97606 2.98415 3.00553 3.01971 3.03393 3.05545 3.06377 3.08307 3.08925 3.10121 3.12127 3.17503 3.18405 3.20583 3.26860 3.33384 3.34199 3.42092 3.44028 3.46050 3.51300 3.58275 3.61636 3.65940 3.69734 3.76586 3.77766 3.78525 3.79351 3.80286 3.81263 3.81879 3.82450 3.85663 3.86229 3.93662 3.98868 4.01520 4.01832 4.09222 4.12299 4.35559 4.85750 4.98953 5.00227 5.00921 5.03170 5.05559 5.08230 5.09496 5.12881 5.14924 5.17663 5.22212 5.25714 5.44640 5.48336 5.57370 5.76019 7.30043 13.95892 13.97619 14.12114 23.66486 23.84856 23.90490 23.92565 23.93584 23.95992 23.98120 24.23648 35.54439 49.88319 49.89093 49.90683 49.94305 50.01369 163.39090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.713448 -0.205735 -0.363440 -0.331142 -0.357517 -0.524576 -0.036592 -0.257056 0.512391 -0.259724 -0.619259 -0.302798 -0.369351 -0.277456 -0.321795 0.211202 0.194739 0.179482 0.198252 0.172768 0.169234 0.183188 0.171604 0.180525 0.177202 0.190842 0.197373 0.192468 0.193501 0.190788 0.197434 0.00000 1.8258 7.8372 5.7814 9.9086 -111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578 -12.6450 9.1086 3.5363 15.4509 -10.3750 -5.3578 38.7922 35.8074 27.5736 -24.9737 71.1407 91.1259 -8.0410 7.6180 -0.6401 0.6896 -3853.5164 -1047.7670 -544.0175 227.1015 -146.5075 38.6068 -21.2680 -69.6500 -14.9830 -865.7909 -711.8946 -276.9878 -12.2510 27.1078 10.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Dicrotophos CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1087.071168 RMSD=2.086e-09 Dipole=0.3624014,2.2285444,3.1779517 Quadrupole=-9.8226888,9.844993,-0.0223043,12.6623842,-4.4491199,-1.0337719 PG=C01 [X(C8H16N1O5P1)] 0 -2.1207660395 0.0237061422 -0.4791286513 0 -0.9281162908 -0.5987227108 -1.3637831416 0 -2.3702514854 -1.1195493798 0.5972383236 0 -1.5135874164 1.1987310671 0.4126634754 0 -3.2548693948 0.408191496 -1.3593672499 0 3.3147543194 -1.1944575232 -0.613236465 0 3.1115933283 0.6663574365 0.6773515925 0 0.3333351158 -0.9778384218 -0.8457353335 0 1.2370673586 -0.0119845425 -0.6811851881 0 2.6229880374 -0.2411929953 -0.1961385711 0 0.4324168409 -2.4406933861 -0.6017234049 0 4.5032706597 0.5698482739 1.1153114067 0 2.2931599193 1.6520808487 1.3883291909 0 -3.3040270369 -0.9344565422 1.7036920426 0 -1.3851249935 2.5570254184 -0.100894559 0 0.9487041677 1.0071884704 -0.9044154901 0 0.3204370045 -2.97868726 -1.5485633242 0 1.390042403 -2.7025758225 -0.157553535 0 -0.380316446 -2.7581231367 0.056619748 0 5.1273619732 0.187960413 0.3097479024 0 4.8500962644 1.5658101007 1.3935017374 0 4.5989762513 -0.0904184237 1.9832260654 0 2.4812655193 1.5601727704 2.461079983 0 2.5529331023 2.6668007781 1.074993833 0 1.2332098446 1.4830622433 1.2178571574 0 -3.2996027903 -1.8751417245 2.2489195204 0 -4.303336217 -0.7264805852 1.3193551016 0 -2.9593624312 -0.1228877358 2.3452072843 0 -0.8297778172 2.5588861196 -1.0397431753 0 -0.8347553316 3.1066845262 0.6590123024 0 -2.3751567209 2.9909556321 -0.2421242951 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; 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 Dicrotophos CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 449 A 434 A 434 682 449 63 63 1257.7339876253 31 31 31 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 -0.0308584861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.610107 0.000000 1.589919 2.489301 0.000000 1.595194 2.594105 2.478380 0.000000 1.486216 2.535286 2.635308 2.607127 0.000000 5.571965 4.349732 5.812930 5.485682 6.803319 0.000000 5.397039 4.699565 5.765978 4.663237 6.689299 2.273659 0.000000 2.675837 1.415402 3.067839 3.119639 3.880736 2.998306 3.569579 0.000000 3.364097 2.344829 3.984196 3.198193 4.562234 2.391577 2.412388 1.332923 0.000000 4.759565 3.755205 5.131608 4.422135 6.026940 1.249490 1.351062 2.491412 1.486130 0.000000 3.550639 2.413429 3.322331 4.249862 4.720831 3.140240 4.297416 1.486373 2.559766 3.130639 0.000000 6.835084 6.083702 7.097025 6.090303 8.144870 2.741026 1.462152 4.861008 3.772799 2.431697 5.346346 0.000000 5.061793 4.797589 5.482259 3.955853 6.314881 3.626665 1.465255 3.968430 2.857855 2.490745 4.916653 2.475955 0.000000 2.661370 3.894493 1.459601 3.069677 3.344765 7.017409 6.691499 4.442056 5.211538 6.262546 4.641627 7.972642 6.173988 0.000000 2.664946 3.429649 3.869763 1.457809 3.114030 6.035311 4.939713 4.000394 3.716509 4.889179 5.341487 6.332553 4.070196 4.373690 0.000000 3.251116 2.512454 4.218228 2.798976 4.270341 3.245031 2.701156 2.079051 1.082450 2.205298 3.499438 4.111631 2.734982 5.353310 2.914515 0.000000 4.014664 2.693930 3.911606 4.965972 4.928444 3.608912 5.102117 2.120738 3.223954 3.824221 1.094752 6.097904 5.827606 5.281362 5.970662 4.086178 0.000000 4.456658 3.354854 4.149156 4.896571 5.718080 2.487284 3.874341 2.136573 2.745337 2.753189 1.087619 4.692668 4.708334 5.350212 5.947114 3.809847 1.776289 0.000000 3.324871 2.642090 2.633825 4.131315 4.504844 4.067838 4.930092 2.119660 3.271324 3.926660 1.093029 6.003803 5.326427 3.819253 5.411585 4.107001 1.765309 1.784132 0.000000 7.292782 6.331540 7.616196 6.718218 8.549634 2.459375 2.104120 5.067240 4.019492 2.590749 5.457390 1.088238 3.367445 8.619236 6.942160 4.427924 6.048761 4.747750 6.251240 0.000000 7.380904 6.758370 7.744586 6.449284 8.637641 3.742105 2.084293 5.646721 4.455080 3.279059 6.288790 1.090696 2.558397 8.534476 6.487967 4.562164 7.058755 5.709366 6.916709 1.774787 0.000000 7.157594 6.481481 7.179847 6.441429 8.550113 3.099959 2.119039 5.194827 4.290416 2.945657 5.437460 1.094709 2.950762 7.952861 6.867458 4.782018 6.254721 4.658708 5.968401 1.776855 1.775930 0.000000 5.673117 5.560062 5.847395 4.503943 6.987569 4.211189 2.092345 4.689364 3.727404 3.213381 5.439253 2.623040 1.092989 6.345583 4.744092 3.739130 6.430215 5.120453 5.711196 3.676006 2.598291 2.727177 0.000000 5.589697 5.359942 6.229161 4.373843 6.690142 4.282500 2.114709 4.679659 3.462883 3.174447 5.778795 2.864027 1.093306 6.904223 4.111334 3.040711 6.613518 5.630426 6.250667 3.654851 2.567214 3.551540 1.775105 0.000000 4.032200 3.958538 4.488172 2.876469 5.285857 3.854198 2.118367 3.335299 2.416928 2.627532 4.398636 3.396730 1.086794 5.164005 3.122208 2.193500 5.328550 4.408618 4.683972 4.203138 3.622094 3.793417 1.763290 1.778571 0.000000 3.526688 4.506086 2.040261 4.001297 4.270286 7.239129 7.073364 4.855953 5.712989 6.612502 4.730115 8.255173 6.667901 1.087282 5.369447 6.024903 5.361285 5.335591 3.756071 8.889911 8.887603 8.102060 6.727915 7.500635 5.734720 0.000000 2.925908 4.313660 2.100660 3.508736 3.092300 7.873323 7.571879 5.123428 5.933695 7.106771 5.390401 8.903843 7.012565 1.090682 4.616761 5.961098 5.888690 6.204899 4.594797 9.528566 9.436388 8.949663 7.250044 7.653921 5.962023 1.786335 0.000000 2.949849 4.255466 2.096612 2.751666 3.754097 7.018917 6.345168 4.664216 5.175072 6.134743 5.055768 7.594960 5.626288 1.090403 3.955196 5.206736 5.837305 5.642333 4.339767 8.344749 8.046433 7.567071 5.696187 6.307234 4.629002 1.787576 1.795261 0.000000 2.899668 3.175715 4.310876 2.104068 3.257102 5.607731 4.697285 3.728122 3.318100 4.524788 5.175016 6.086209 4.058395 5.084465 1.090803 2.364123 5.678610 5.778308 5.447441 6.552094 6.258422 6.754889 4.920996 3.990801 3.241924 6.047805 5.331471 4.815073 0.000000 3.529015 4.222613 4.496956 2.040046 4.148816 6.110390 4.639957 4.506887 3.976767 4.888308 5.828257 5.927754 3.525851 4.849689 1.087424 3.167478 6.575683 6.274074 5.913151 6.647389 5.935597 6.442084 4.078620 3.441362 2.687924 5.781165 5.211551 4.217505 1.784903 0.000000 2.987550 4.029620 4.195331 2.093590 2.948355 7.073224 6.029396 4.842685 4.717901 5.952340 6.124916 7.417355 5.122904 4.478600 1.090139 3.927087 6.679045 6.826432 6.092663 8.028022 7.543911 7.942643 5.739276 5.111355 4.174398 5.544259 4.469388 4.090428 1.791948 1.788373 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1582,-.0001,-.324;-1.0704,-.946,-1.0411;-2.3655,-.7291,1.0737;-1.4302,1.3524,.1067;-3.3443,.1632,-1.2046;3.1913,-1.5558,-.4193;3.1744,.625,.2237;.2126,-1.2262,-.5131;1.1668,-.3195,-.7233;2.5773,-.4763,-.2823;.27,-2.542,.1759;4.5923,.5788,.5776;2.46,1.8358,.6367;-3.1956,-.1451,2.1226;-1.2878,2.4695,-.819;.904,.595,-1.2394;.0573,-3.341,-.5415;1.2493,-2.7142,.6166;-.498,-2.5825,.9527;5.1308,-.0769,-.1039;5.0027,1.5865,.5017;4.7318,.2191,1.6021;2.7324,2.0726,1.6683;2.7354,2.6816,.0009;1.3834,1.6924,.5984;-3.1856,-.8656,2.9369;-4.2137,-.0025,1.7583;-2.765,.802,2.4491;-.8126,2.1402,-1.744;-.6536,3.192,-.3107;-2.267,2.9018,-1.0257; 0.9027000 0.3067662 0.2731197 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= 434 RedAO= T EigKep= 3.47D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 449 449 449 449 449 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.07116803640 -1087.07116804 1 1.083571210151e+03 -5.072945226237e+03 1.644583950002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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 5.0722 244.44 0.0206 0.000 61 64 -0.38870 62 64 0.57145 -1086.88476923 2 Singlet-A 5.2642 235.52 0.1930 0.000 63 64 0.69510 3 Singlet-A 5.9623 207.95 0.3127 0.000 61 64 0.55402 62 64 0.36657 63 65 -0.12148 4 Singlet-A 6.1473 201.69 0.0386 0.000 61 64 0.11685 63 65 0.60423 63 66 -0.30735 5 Singlet-A 6.3717 194.58 0.0384 0.000 62 65 0.62743 62 66 -0.14694 62 67 0.12677 63 66 -0.18318 6 Singlet-A 6.5352 189.72 0.0144 0.000 62 65 0.17130 62 66 -0.12899 63 65 0.30209 63 66 0.57740 7 Singlet-A 6.7029 184.97 0.0081 0.000 61 65 0.13157 62 65 0.19907 62 66 0.55969 62 69 -0.20095 62 71 -0.10629 63 67 -0.16633 8 Singlet-A 6.7491 183.71 0.0016 0.000 62 66 0.14314 63 67 0.64779 63 70 0.10669 63 72 0.11444 9 Singlet-A 6.7932 182.51 0.0187 0.000 58 64 0.18880 59 64 -0.13423 60 64 0.65142 10 Singlet-A 6.9028 179.61 0.0331 0.000 63 68 0.54733 63 69 0.38933 PT4581.700S 2024-09-19T20:42:35.000 -77.21630 -19.17894 -19.16992 -19.16856 -19.10930 -19.09755 -14.35315 -10.28410 -10.26190 -10.22756 -10.22672 -10.19646 -10.19307 -10.18178 -10.16917 -6.69594 -4.85868 -4.85797 -4.85650 -1.12314 -1.06497 -1.05118 -1.04390 -0.99363 -0.94077 -0.81353 -0.74288 -0.73495 -0.71708 -0.70887 -0.69486 -0.64028 -0.57739 -0.55363 -0.53431 -0.52043 -0.51228 -0.49624 -0.48282 -0.47897 -0.47067 -0.46333 -0.45171 -0.44782 -0.44312 -0.43511 -0.41404 -0.40771 -0.40335 -0.40132 -0.39387 -0.38745 -0.38180 -0.37402 -0.36661 -0.35661 -0.34569 -0.33537 -0.32384 -0.31487 -0.28598 -0.26298 -0.25275 -0.03700 -0.00181 0.01199 0.01714 0.02237 0.03015 0.03526 0.03730 0.04334 0.04760 0.05125 0.05509 0.06062 0.06306 0.06940 0.07501 0.07633 0.07980 0.08626 0.08706 0.09625 0.09867 0.10012 0.10321 0.11010 0.11407 0.11671 0.11903 0.12531 0.12764 0.13243 0.13791 0.14193 0.14472 0.14520 0.15420 0.15766 0.16585 0.17247 0.17421 0.18058 0.18139 0.18847 0.19280 0.19737 0.20131 0.20569 0.20616 0.21069 0.21805 0.21960 0.22251 0.22310 0.23159 0.23630 0.24175 0.24441 0.25108 0.25611 0.25895 0.26106 0.26530 0.26860 0.27483 0.28053 0.28750 0.29149 0.29244 0.29735 0.29897 0.30513 0.30640 0.31627 0.32269 0.32941 0.33244 0.34113 0.34248 0.35015 0.35662 0.36210 0.36596 0.37079 0.38144 0.38581 0.39598 0.40501 0.40802 0.41109 0.42587 0.43752 0.44127 0.45433 0.46155 0.46698 0.47540 0.48204 0.48751 0.49765 0.50247 0.51605 0.52153 0.52987 0.54287 0.54592 0.55597 0.56625 0.57174 0.58814 0.60432 0.60606 0.61390 0.62762 0.63549 0.63991 0.65078 0.65814 0.66554 0.66770 0.67289 0.68116 0.68916 0.69759 0.70667 0.70770 0.71239 0.72462 0.73368 0.73672 0.74062 0.74625 0.75857 0.76721 0.78541 0.80089 0.82624 0.83548 0.86497 0.87965 0.89351 0.91024 0.92646 0.92797 0.94683 0.95193 0.97641 0.99740 1.00815 1.01883 1.02410 1.03357 1.05062 1.05433 1.06925 1.09085 1.10031 1.10425 1.14458 1.15075 1.15656 1.16736 1.17476 1.18177 1.18350 1.20882 1.21735 1.22261 1.23409 1.25797 1.26223 1.27706 1.30637 1.31374 1.32744 1.34107 1.38641 1.38757 1.39741 1.40125 1.43317 1.44318 1.45646 1.46736 1.48285 1.49104 1.49711 1.50218 1.50962 1.52936 1.54457 1.55286 1.55352 1.56294 1.56818 1.57021 1.57772 1.59010 1.59800 1.60172 1.61020 1.61640 1.62138 1.63443 1.65976 1.66293 1.66934 1.68025 1.69063 1.71209 1.72295 1.72925 1.74055 1.74721 1.75684 1.77414 1.78719 1.79480 1.80760 1.82879 1.83498 1.84697 1.86880 1.87955 1.90242 1.90648 1.92660 1.93665 1.99135 2.00038 2.01015 2.02143 2.04269 2.06499 2.08070 2.09671 2.12352 2.13135 2.14301 2.15292 2.16941 2.18422 2.19827 2.20826 2.21979 2.29537 2.36044 2.38939 2.40295 2.43167 2.43780 2.44496 2.45174 2.47074 2.47851 2.48477 2.48972 2.50889 2.51114 2.51723 2.52734 2.53790 2.54757 2.55310 2.56073 2.56331 2.58289 2.58967 2.60506 2.61529 2.62960 2.63512 2.63972 2.65342 2.66679 2.69202 2.71248 2.73552 2.76082 2.77131 2.78355 2.80001 2.81369 2.82626 2.84444 2.84766 2.86650 2.88917 2.90868 2.91841 2.92901 2.95144 2.96097 2.96676 2.97606 2.98415 3.00553 3.01971 3.03393 3.05545 3.06377 3.08307 3.08925 3.10121 3.12127 3.17503 3.18405 3.20583 3.26860 3.33384 3.34199 3.42092 3.44028 3.46050 3.51300 3.58275 3.61636 3.65940 3.69734 3.76586 3.77766 3.78525 3.79351 3.80286 3.81263 3.81879 3.82450 3.85663 3.86229 3.93662 3.98868 4.01520 4.01832 4.09222 4.12299 4.35559 4.85750 4.98953 5.00227 5.00921 5.03170 5.05559 5.08230 5.09496 5.12881 5.14924 5.17663 5.22212 5.25714 5.44640 5.48336 5.57370 5.76019 7.30043 13.95892 13.97619 14.12114 23.66486 23.84856 23.90490 23.92565 23.93584 23.95992 23.98120 24.23648 35.54439 49.88319 49.89093 49.90683 49.94305 50.01369 163.39090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.713448 -0.205735 -0.363440 -0.331142 -0.357517 -0.524576 -0.036592 -0.257056 0.512391 -0.259724 -0.619259 -0.302798 -0.369351 -0.277456 -0.321795 0.211202 0.194739 0.179482 0.198252 0.172768 0.169234 0.183188 0.171604 0.180525 0.177202 0.190842 0.197373 0.192468 0.193501 0.190788 0.197434 -0.00000 1.8258 7.8372 5.7814 9.9086 -111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578 -12.6450 9.1086 3.5363 15.4509 -10.3750 -5.3578 38.7922 35.8074 27.5736 -24.9737 71.1407 91.1259 -8.0410 7.6180 -0.6401 0.6896 -3853.5164 -1047.7670 -544.0175 227.1015 -146.5075 38.6068 -21.2680 -69.6500 -14.9830 -865.7909 -711.8946 -276.9878 -12.2510 27.1078 10.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Dicrotophos CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1087.071168 RMSD=2.152e-09 PG=C01 [X(C8H16N1O5P1)] 0 -2.1207660395 0.0237061422 -0.4791286513 0 -0.9281162908 -0.5987227108 -1.3637831416 0 -2.3702514854 -1.1195493798 0.5972383236 0 -1.5135874164 1.1987310671 0.4126634754 0 -3.2548693948 0.408191496 -1.3593672499 0 3.3147543194 -1.1944575232 -0.613236465 0 3.1115933283 0.6663574365 0.6773515925 0 0.3333351158 -0.9778384218 -0.8457353335 0 1.2370673586 -0.0119845425 -0.6811851881 0 2.6229880374 -0.2411929953 -0.1961385711 0 0.4324168409 -2.4406933861 -0.6017234049 0 4.5032706597 0.5698482739 1.1153114067 0 2.2931599193 1.6520808487 1.3883291909 0 -3.3040270369 -0.9344565422 1.7036920426 0 -1.3851249935 2.5570254184 -0.100894559 0 0.9487041677 1.0071884704 -0.9044154901 0 0.3204370045 -2.97868726 -1.5485633242 0 1.390042403 -2.7025758225 -0.157553535 0 -0.380316446 -2.7581231367 0.056619748 0 5.1273619732 0.187960413 0.3097479024 0 4.8500962644 1.5658101007 1.3935017374 0 4.5989762513 -0.0904184237 1.9832260654 0 2.4812655193 1.5601727704 2.461079983 0 2.5529331023 2.6668007781 1.074993833 0 1.2332098446 1.4830622433 1.2178571574 0 -3.2996027903 -1.8751417245 2.2489195204 0 -4.303336217 -0.7264805852 1.3193551016 0 -2.9593624312 -0.1228877358 2.3452072843 0 -0.8297778172 2.5588861196 -1.0397431753 0 -0.8347553316 3.1066845262 0.6590123024 0 -2.3751567209 2.9909556321 -0.2421242951 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1208,.0237,-.4791;-.9281,-.5987,-1.3638;-2.3703,-1.1195,.5972;-1.5136,1.1987,.4127;-3.2549,.4082,-1.3594;3.3148,-1.1945,-.6132;3.1116,.6664,.6774;.3333,-.9778,-.8457;1.2371,-.012,-.6812;2.623,-.2412,-.1961;.4324,-2.4407,-.6017;4.5033,.5698,1.1153;2.2932,1.6521,1.3883;-3.304,-.9345,1.7037;-1.3851,2.557,-.1009;.9487,1.0072,-.9044;.3204,-2.9787,-1.5486;1.39,-2.7026,-.1576;-.3803,-2.7581,.0566;5.1274,.188,.3097;4.8501,1.5658,1.3935;4.599,-.0904,1.9832;2.4813,1.5602,2.4611;2.5529,2.6668,1.075;1.2332,1.4831,1.2179;-3.2996,-1.8751,2.2489;-4.3033,-.7265,1.3194;-2.9594,-.1229,2.3452;-.8298,2.5589,-1.0397;-.8348,3.1067,.659;-2.3752,2.991,-.2421; 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 Dicrotophos CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 827 A 737 A 737 1060 827 63 63 1257.7339876253 31 31 31 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 -0.0308584861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.610107 0.000000 1.589919 2.489301 0.000000 1.595194 2.594105 2.478380 0.000000 1.486216 2.535286 2.635308 2.607127 0.000000 5.571965 4.349732 5.812930 5.485682 6.803319 0.000000 5.397039 4.699565 5.765978 4.663237 6.689299 2.273659 0.000000 2.675837 1.415402 3.067839 3.119639 3.880736 2.998306 3.569579 0.000000 3.364097 2.344829 3.984196 3.198193 4.562234 2.391577 2.412388 1.332923 0.000000 4.759565 3.755205 5.131608 4.422135 6.026940 1.249490 1.351062 2.491412 1.486130 0.000000 3.550639 2.413429 3.322331 4.249862 4.720831 3.140240 4.297416 1.486373 2.559766 3.130639 0.000000 6.835084 6.083702 7.097025 6.090303 8.144870 2.741026 1.462152 4.861008 3.772799 2.431697 5.346346 0.000000 5.061793 4.797589 5.482259 3.955853 6.314881 3.626665 1.465255 3.968430 2.857855 2.490745 4.916653 2.475955 0.000000 2.661370 3.894493 1.459601 3.069677 3.344765 7.017409 6.691499 4.442056 5.211538 6.262546 4.641627 7.972642 6.173988 0.000000 2.664946 3.429649 3.869763 1.457809 3.114030 6.035311 4.939713 4.000394 3.716509 4.889179 5.341487 6.332553 4.070196 4.373690 0.000000 3.251116 2.512454 4.218228 2.798976 4.270341 3.245031 2.701156 2.079051 1.082450 2.205298 3.499438 4.111631 2.734982 5.353310 2.914515 0.000000 4.014664 2.693930 3.911606 4.965972 4.928444 3.608912 5.102117 2.120738 3.223954 3.824221 1.094752 6.097904 5.827606 5.281362 5.970662 4.086178 0.000000 4.456658 3.354854 4.149156 4.896571 5.718080 2.487284 3.874341 2.136573 2.745337 2.753189 1.087619 4.692668 4.708334 5.350212 5.947114 3.809847 1.776289 0.000000 3.324871 2.642090 2.633825 4.131315 4.504844 4.067838 4.930092 2.119660 3.271324 3.926660 1.093029 6.003803 5.326427 3.819253 5.411585 4.107001 1.765309 1.784132 0.000000 7.292782 6.331540 7.616196 6.718218 8.549634 2.459375 2.104120 5.067240 4.019492 2.590749 5.457390 1.088238 3.367445 8.619236 6.942160 4.427924 6.048761 4.747750 6.251240 0.000000 7.380904 6.758370 7.744586 6.449284 8.637641 3.742105 2.084293 5.646721 4.455080 3.279059 6.288790 1.090696 2.558397 8.534476 6.487967 4.562164 7.058755 5.709366 6.916709 1.774787 0.000000 7.157594 6.481481 7.179847 6.441429 8.550113 3.099959 2.119039 5.194827 4.290416 2.945657 5.437460 1.094709 2.950762 7.952861 6.867458 4.782018 6.254721 4.658708 5.968401 1.776855 1.775930 0.000000 5.673117 5.560062 5.847395 4.503943 6.987569 4.211189 2.092345 4.689364 3.727404 3.213381 5.439253 2.623040 1.092989 6.345583 4.744092 3.739130 6.430215 5.120453 5.711196 3.676006 2.598291 2.727177 0.000000 5.589697 5.359942 6.229161 4.373843 6.690142 4.282500 2.114709 4.679659 3.462883 3.174447 5.778795 2.864027 1.093306 6.904223 4.111334 3.040711 6.613518 5.630426 6.250667 3.654851 2.567214 3.551540 1.775105 0.000000 4.032200 3.958538 4.488172 2.876469 5.285857 3.854198 2.118367 3.335299 2.416928 2.627532 4.398636 3.396730 1.086794 5.164005 3.122208 2.193500 5.328550 4.408618 4.683972 4.203138 3.622094 3.793417 1.763290 1.778571 0.000000 3.526688 4.506086 2.040261 4.001297 4.270286 7.239129 7.073364 4.855953 5.712989 6.612502 4.730115 8.255173 6.667901 1.087282 5.369447 6.024903 5.361285 5.335591 3.756071 8.889911 8.887603 8.102060 6.727915 7.500635 5.734720 0.000000 2.925908 4.313660 2.100660 3.508736 3.092300 7.873323 7.571879 5.123428 5.933695 7.106771 5.390401 8.903843 7.012565 1.090682 4.616761 5.961098 5.888690 6.204899 4.594797 9.528566 9.436388 8.949663 7.250044 7.653921 5.962023 1.786335 0.000000 2.949849 4.255466 2.096612 2.751666 3.754097 7.018917 6.345168 4.664216 5.175072 6.134743 5.055768 7.594960 5.626288 1.090403 3.955196 5.206736 5.837305 5.642333 4.339767 8.344749 8.046433 7.567071 5.696187 6.307234 4.629002 1.787576 1.795261 0.000000 2.899668 3.175715 4.310876 2.104068 3.257102 5.607731 4.697285 3.728122 3.318100 4.524788 5.175016 6.086209 4.058395 5.084465 1.090803 2.364123 5.678610 5.778308 5.447441 6.552094 6.258422 6.754889 4.920996 3.990801 3.241924 6.047805 5.331471 4.815073 0.000000 3.529015 4.222613 4.496956 2.040046 4.148816 6.110390 4.639957 4.506887 3.976767 4.888308 5.828257 5.927754 3.525851 4.849689 1.087424 3.167478 6.575683 6.274074 5.913151 6.647389 5.935597 6.442084 4.078620 3.441362 2.687924 5.781165 5.211551 4.217505 1.784903 0.000000 2.987550 4.029620 4.195331 2.093590 2.948355 7.073224 6.029396 4.842685 4.717901 5.952340 6.124916 7.417355 5.122904 4.478600 1.090139 3.927087 6.679045 6.826432 6.092663 8.028022 7.543911 7.942643 5.739276 5.111355 4.174398 5.544259 4.469388 4.090428 1.791948 1.788373 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1582,-.0001,-.324;-1.0704,-.946,-1.0411;-2.3655,-.7291,1.0737;-1.4302,1.3524,.1067;-3.3443,.1632,-1.2046;3.1913,-1.5558,-.4193;3.1744,.625,.2237;.2126,-1.2262,-.5131;1.1668,-.3195,-.7233;2.5773,-.4763,-.2823;.27,-2.542,.1759;4.5923,.5788,.5776;2.46,1.8358,.6367;-3.1956,-.1451,2.1226;-1.2878,2.4695,-.819;.904,.595,-1.2394;.0573,-3.341,-.5415;1.2493,-2.7142,.6166;-.498,-2.5825,.9527;5.1308,-.0769,-.1039;5.0027,1.5865,.5017;4.7318,.2191,1.6021;2.7324,2.0726,1.6683;2.7354,2.6816,.0009;1.3834,1.6924,.5984;-3.1856,-.8656,2.9369;-4.2137,-.0025,1.7583;-2.765,.802,2.4491;-.8126,2.1402,-1.744;-.6536,3.192,-.3107;-2.267,2.9018,-1.0257; 0.9027000 0.3067662 0.2731197 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= 737 RedAO= T EigKep= 2.20D-06 NBF= 737 NBsUse= 737 1.00D-06 EigRej= -1.00D+00 NBFU= 737 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= 824 821 821 824 824 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.07568498218 -1087.16055563002 -0.084870647834 -1087.16025205360 0.000303576415 -1087.16216004173 -0.001907988129 -1087.16222143864 -0.000061396906 -1087.16222780743 -0.000006368792 -1087.16222887838 -0.000001070948 -1087.16222892187 -0.000000043494 -1087.16222893243 -0.000000010565 -1087.16222893314 -0.000000000706 -1087.16222893330 -0.000000000164 -1087.16222893 11 1.083264701684e+03 -5.073318775421e+03 1.645172946756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548364965 LenY= 7547680209 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. PT4460.400S 2024-09-19T20:52:08.000 -77.19621 -19.17690 -19.16760 -19.16615 -19.10528 -19.09631 -14.35180 -10.28096 -10.25963 -10.22491 -10.22396 -10.19460 -10.19130 -10.17923 -10.16759 -6.67165 -4.83499 -4.83428 -4.83216 -1.11409 -1.05869 -1.04488 -1.04013 -0.98449 -0.93829 -0.81027 -0.73958 -0.73123 -0.71555 -0.70543 -0.69285 -0.63546 -0.57399 -0.55027 -0.52967 -0.51797 -0.51045 -0.49290 -0.48068 -0.47778 -0.46935 -0.46169 -0.45002 -0.44636 -0.44089 -0.43215 -0.41231 -0.40649 -0.40251 -0.40041 -0.39281 -0.38636 -0.37967 -0.37231 -0.36443 -0.35502 -0.34416 -0.33381 -0.32246 -0.31372 -0.28480 -0.26183 -0.25224 -0.03569 -0.00201 0.01129 0.01654 0.02157 0.03017 0.03403 0.03693 0.04192 0.04695 0.04991 0.05433 0.05920 0.06187 0.06840 0.07342 0.07430 0.07917 0.08467 0.08514 0.09418 0.09644 0.09899 0.10208 0.10870 0.11273 0.11480 0.11591 0.12475 0.12533 0.13103 0.13529 0.13840 0.14165 0.14226 0.15080 0.15610 0.16262 0.16901 0.17084 0.17511 0.17729 0.18254 0.18717 0.19270 0.19521 0.19984 0.20215 0.20632 0.21043 0.21313 0.21613 0.21693 0.22469 0.22820 0.23345 0.23601 0.24009 0.24388 0.24881 0.25086 0.25294 0.25699 0.26133 0.26837 0.27169 0.27865 0.27958 0.28171 0.28486 0.29083 0.29477 0.29964 0.30240 0.30838 0.31264 0.31653 0.32228 0.32570 0.32990 0.33770 0.34052 0.34286 0.34692 0.34844 0.35348 0.35690 0.36200 0.36563 0.37264 0.37991 0.38908 0.39385 0.39744 0.39996 0.41122 0.41775 0.42110 0.42906 0.43567 0.43623 0.43886 0.44937 0.45263 0.45655 0.46006 0.46740 0.47820 0.48560 0.49081 0.49855 0.50388 0.50823 0.51276 0.51591 0.51819 0.52169 0.53509 0.54058 0.54763 0.55213 0.55300 0.56564 0.57828 0.58470 0.59004 0.59404 0.60039 0.60713 0.61034 0.61857 0.62509 0.63098 0.63612 0.64233 0.64532 0.65394 0.65596 0.66424 0.67000 0.67701 0.68014 0.68390 0.69051 0.69498 0.69880 0.70268 0.70558 0.71422 0.72372 0.72696 0.72895 0.73283 0.73789 0.75137 0.75764 0.76484 0.76903 0.77784 0.78806 0.79272 0.80046 0.81431 0.81886 0.82550 0.82865 0.83548 0.84484 0.84874 0.85756 0.87046 0.87094 0.87466 0.88506 0.89878 0.90418 0.90907 0.91471 0.92784 0.93520 0.94093 0.95264 0.95737 0.97400 0.97972 0.98061 0.98503 0.99034 0.99930 1.01130 1.01636 1.02473 1.02949 1.03472 1.03758 1.04265 1.04587 1.05331 1.05497 1.06240 1.07096 1.08378 1.08559 1.09242 1.10174 1.10558 1.11020 1.11417 1.12733 1.13254 1.14146 1.14908 1.15420 1.15571 1.15957 1.16115 1.16769 1.17254 1.17809 1.17979 1.19420 1.20304 1.20580 1.20992 1.21345 1.22166 1.22921 1.23882 1.24211 1.24455 1.25372 1.26395 1.26449 1.26935 1.27278 1.28363 1.28684 1.29214 1.30079 1.30353 1.31641 1.32396 1.32824 1.33515 1.34343 1.35292 1.35701 1.36471 1.37248 1.37615 1.38920 1.39566 1.40036 1.40513 1.41062 1.42128 1.42725 1.43729 1.44629 1.45281 1.46330 1.46642 1.47637 1.48745 1.49819 1.50514 1.51286 1.51733 1.51919 1.54225 1.54337 1.55978 1.57406 1.58304 1.59366 1.60212 1.62214 1.63584 1.64406 1.65289 1.67828 1.68952 1.70264 1.71859 1.72391 1.73813 1.78163 1.79077 1.80682 1.81565 1.82972 1.83119 1.84579 1.86416 1.86883 1.87457 1.88516 1.89923 1.90627 1.91201 1.94335 1.95724 1.95828 1.97083 1.98224 1.99061 1.99470 2.00384 2.01957 2.02784 2.03298 2.04159 2.04420 2.05521 2.05913 2.07811 2.09781 2.10255 2.11434 2.12111 2.13310 2.13352 2.14061 2.15817 2.17751 2.19988 2.21347 2.23379 2.23932 2.24761 2.25555 2.28117 2.30079 2.31407 2.34322 2.35709 2.37136 2.39526 2.40068 2.43348 2.45852 2.48090 2.49825 2.52073 2.54320 2.54479 2.58813 2.61900 2.65476 2.68146 2.69601 2.71842 2.72782 2.76643 2.77819 2.79552 2.79637 2.81736 2.83145 2.83944 2.84612 2.85661 2.87385 2.88740 2.90339 2.91539 2.92846 2.93678 2.94513 2.94910 2.95338 2.96538 2.97739 2.98632 2.99258 3.00253 3.01093 3.02602 3.03206 3.05295 3.05344 3.06025 3.06411 3.08856 3.10090 3.11441 3.12445 3.14067 3.15114 3.19742 3.20482 3.20546 3.22504 3.24953 3.26362 3.26811 3.27123 3.29030 3.31308 3.32248 3.33115 3.33472 3.33830 3.34053 3.35642 3.36859 3.37735 3.38425 3.39060 3.43047 3.43328 3.46212 3.48143 3.50079 3.50567 3.52355 3.53720 3.54428 3.55274 3.56547 3.56920 3.57691 3.58544 3.59229 3.59556 3.61604 3.62740 3.63208 3.63780 3.64118 3.64423 3.66624 3.67352 3.68951 3.69241 3.69995 3.71451 3.73178 3.74576 3.75528 3.75819 3.76924 3.77662 3.79793 3.80501 3.81850 3.84333 3.85395 3.86581 3.88236 3.90434 3.91673 3.95117 3.97245 3.98699 4.05196 4.05638 4.07950 4.11799 4.11947 4.15916 4.17060 4.19159 4.21671 4.22361 4.23344 4.24902 4.25958 4.26725 4.27053 4.28569 4.29193 4.30810 4.31671 4.32162 4.34235 4.34444 4.35949 4.37085 4.37613 4.39097 4.40393 4.40915 4.42579 4.43280 4.44224 4.44675 4.45842 4.46727 4.47440 4.48239 4.50552 4.50902 4.51237 4.51700 4.52673 4.54564 4.56530 4.58094 4.60498 4.62204 4.63539 4.65680 4.66509 4.69576 4.71163 4.74837 4.75248 4.80083 4.82603 4.84843 4.86533 4.90930 4.95800 5.01273 5.02683 5.04432 5.05748 5.06762 5.07909 5.08447 5.11247 5.12429 5.13920 5.15236 5.17158 5.17644 5.17766 5.22512 5.22956 5.23899 5.27408 5.28943 5.32015 5.32651 5.34762 5.36397 5.39051 5.40108 5.41795 5.43693 5.46374 5.47535 5.51212 5.53558 5.53644 5.56080 5.57555 5.59168 5.60881 5.62261 5.62597 5.67483 5.69249 5.70906 5.73140 5.74703 5.75817 5.77593 5.78649 5.79443 5.80714 5.80998 5.81906 5.82841 5.83310 5.83837 5.86385 5.89816 5.91288 5.95466 5.97453 6.00434 6.01754 6.14759 6.20512 6.26013 6.27674 6.32501 6.39327 6.46750 6.50843 6.59687 6.75630 6.91198 7.17657 7.22874 7.26980 7.27423 7.28258 7.30754 7.32187 7.33386 7.34438 7.34813 7.35466 7.37266 7.39938 7.44530 7.48437 7.53719 7.59441 7.62486 7.71897 7.79194 7.81206 7.91616 7.92444 7.93141 7.93993 7.94398 7.95770 7.98329 8.01801 8.04938 8.07679 8.10941 8.12045 8.13930 8.14151 8.15588 8.26338 8.40156 8.48995 8.50684 8.63399 10.53005 10.63347 10.83024 11.23765 11.39394 14.16954 14.19767 14.23430 14.36705 14.37880 14.38635 14.39605 14.41287 14.41537 14.43093 14.43269 14.45041 14.46079 14.47426 14.49980 14.51382 14.52348 14.58336 14.63402 14.65792 14.79817 14.81679 14.82912 14.87957 14.89739 14.97835 15.08519 15.16083 24.25106 24.26079 24.27217 24.36427 24.39095 24.55251 25.12540 25.77375 36.13224 50.12712 50.14129 50.15736 50.20914 50.41853 164.63519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.853078 -0.652773 -0.476643 -0.457005 -0.563186 -0.898414 -0.677881 0.487277 -0.447345 0.767813 -0.173788 -0.122124 -0.217480 -0.093945 -0.170944 0.205738 0.175283 0.177068 0.184058 0.163318 0.152742 0.154120 0.158710 0.160403 0.243439 0.169010 0.182131 0.179602 0.192597 0.172420 0.172722 -0.00000 1.8456 7.5871 5.7381 9.6900 -111.7023 -89.4182 -94.7463 15.6456 -10.2456 -5.0994 -13.0801 9.2041 3.8760 15.6456 -10.2456 -5.0994 36.6683 34.2501 26.2568 -25.4731 69.7820 88.6725 -8.5407 6.8390 -0.3430 0.5627 -3855.3587 -1049.8767 -543.4451 226.6976 -142.5145 38.7271 -19.6136 -66.8575 -14.1765 -863.1391 -710.5930 -276.6582 -12.9165 25.6345 11.5522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Single Point Dicrotophos CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1087.1622289 RMSD=5.191e-09 Dipole=0.3777986,2.1410655,3.1316339 Quadrupole=-10.1719241,9.8269232,0.3450009,12.7472275,-4.3743882,-0.9220848 PG=C01 [X(C8H16N1O5P1)] 0 -2.1207660395 0.0237061422 -0.4791286513 0 -0.9281162908 -0.5987227108 -1.3637831416 0 -2.3702514854 -1.1195493798 0.5972383236 0 -1.5135874164 1.1987310671 0.4126634754 0 -3.2548693948 0.408191496 -1.3593672499 0 3.3147543194 -1.1944575232 -0.613236465 0 3.1115933283 0.6663574365 0.6773515925 0 0.3333351158 -0.9778384218 -0.8457353335 0 1.2370673586 -0.0119845425 -0.6811851881 0 2.6229880374 -0.2411929953 -0.1961385711 0 0.4324168409 -2.4406933861 -0.6017234049 0 4.5032706597 0.5698482739 1.1153114067 0 2.2931599193 1.6520808487 1.3883291909 0 -3.3040270369 -0.9344565422 1.7036920426 0 -1.3851249935 2.5570254184 -0.100894559 0 0.9487041677 1.0071884704 -0.9044154901 0 0.3204370045 -2.97868726 -1.5485633242 0 1.390042403 -2.7025758225 -0.157553535 0 -0.380316446 -2.7581231367 0.056619748 0 5.1273619732 0.187960413 0.3097479024 0 4.8500962644 1.5658101007 1.3935017374 0 4.5989762513 -0.0904184237 1.9832260654 0 2.4812655193 1.5601727704 2.461079983 0 2.5529331023 2.6668007781 1.074993833 0 1.2332098446 1.4830622433 1.2178571574 0 -3.2996027903 -1.8751417245 2.2489195204 0 -4.303336217 -0.7264805852 1.3193551016 0 -2.9593624312 -0.1228877358 2.3452072843 0 -0.8297778172 2.5588861196 -1.0397431753 0 -0.8347553316 3.1066845262 0.6590123024 0 -2.3751567209 2.9909556321 -0.2421242951