Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF25 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5757,1.9275,.0122;.9863,1.7064,.9367;1.0666,1.3384,-.7071;2.2545,.6668,2.097;3.339,-.5575,1.7001;2.7721,-1.0745,1.0945;-1.8599,1.0783,.0781;-.3908,1.6155,.0328;3.9898,-.143,1.1241;-2.2591,1.5008,.8469;1.5678,1.3642,2.2629;.8662,.9101,2.7437;1.5569,-1.7285,-.0451;.6668,-1.5692,.3038;1.557,-2.6399,-.3561;1.6912,.4799,-1.6861;.9943,.3823,-2.3778;1.7102,-.3822,-1.2204;-.3928,.2391,-3.4098;-.9779,-.1591,-2.7504;-.7149,1.1428,-3.4927;-2.022,-.3635,.104;-1.8717,-.8516,-1.2104;-1.0289,-.9832,.9086;-3.2731,-.7406,.5925; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071841/Gau-33993.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071841/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF25 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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=41/1,2,3 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 7H2O-BF3/ CONF25 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 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 (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 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 18 24 17 18 19 20 21 23 24 25 1.0354 1.0514 1.0158 1.488 1.4442 1.6831 0.9926 0.9774 0.9628 1.7898 1.5649 0.9638 1.4512 0.9642 0.9692 0.963 1.7937 1.8934 0.9867 0.98 1.7348 0.9673 0.9629 1.4102 1.4204 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 6 9 9 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 22 107.8201 107.0779 106.6116 99.0379 105.2718 104.4236 105.161 116.5155 112.0203 106.439 105.5673 104.8256 109.5277 123.4636 94.8688 105.7782 101.0149 119.916 103.2156 102.0748 105.0585 96.4369 103.9576 104.048 108.38 111.4367 112.0269 107.6032 109.1739 108.1067 125.472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 5 1 13 16 13 1 1 5 5 1 13 16 13 2 3 4 6 8 14 17 18 2 3 4 6 8 14 17 18 11 16 11 13 7 24 19 16 11 16 11 13 7 24 19 16 13 4 3 1 12 1 7 2 13 4 3 1 12 1 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0085 175.6153 169.0443 178.7321 171.3076 171.864 166.195 180.5045 177.0501 177.5471 181.1008 181.9349 179.0211 180.6684 182.8149 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 9 9 9 8 8 8 10 10 10 6 6 14 14 15 15 6 15 18 3 3 18 18 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 16 16 16 16 16 16 24 24 24 19 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 18 14 15 18 23 24 25 23 24 25 3 17 3 17 3 17 22 22 22 20 21 20 21 14 14 14 55.0717 -69.312 169.5909 45.2072 -0.674 -111.5292 113.4045 2.5493 151.6982 43.2616 37.7042 -70.7324 -44.5264 65.8189 62.6456 172.9909 -32.0823 -158.5707 70.2065 -138.4638 95.0478 -36.175 -79.8905 38.3273 159.5941 158.9745 -82.8077 38.4592 -68.9642 -173.8429 41.1777 -63.7011 156.0738 51.1951 129.722 -92.3597 32.7056 -60.2569 45.1612 44.5443 149.9623 -89.2202 29.4632 147.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 801.9855554755 25 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=141 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= 326 RedAO= T EigKep= 1.50D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 68 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00072 0.00229 0.00264 0.00332 0.00406 0.00426 0.00511 0.00746 0.00803 0.00907 0.01025 0.01357 0.01786 0.02109 0.02173 0.02287 0.02482 0.02849 0.03063 0.03228 0.03639 0.04026 0.04315 0.04560 0.04767 0.04914 0.05519 0.05759 0.06372 0.06559 0.06921 0.07129 0.07550 0.07718 0.07914 0.08204 0.08453 0.09528 0.09878 0.10100 0.10157 0.11127 0.11324 0.12401 0.12582 0.14997 0.16610 0.19859 0.20646 0.28141 0.35556 0.37838 0.39982 0.40102 0.44019 0.45057 0.47551 0.49724 0.50047 0.51184 0.52524 0.54195 0.54790 0.54956 0.55148 0.55580 0.55902 1.38719 -1.40288612e-07 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 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 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 1.93499 1.96161 1.92781 2.91798 2.83559 3.25995 1.87143 1.85533 1.82443 3.37998 2.94219 1.82359 2.73487 1.82537 1.84253 1.82456 3.39736 3.40778 1.86086 1.85567 3.37010 1.83859 1.82466 2.69300 2.71702 2.66176 1.88934 1.88413 1.86660 1.79192 1.91730 1.83801 1.87578 2.03071 1.94667 1.87371 1.92622 1.84431 1.87820 2.08696 1.71895 1.85156 1.78066 2.11645 1.79506 1.77333 1.82910 1.68927 1.92059 1.83285 1.89806 1.94616 1.95519 1.86782 1.91029 1.88413 2.15831 3.14177 3.15169 3.06622 3.00568 3.15673 2.96375 2.96478 2.90442 3.10192 3.08907 3.14375 3.21491 3.16090 3.23873 3.18835 3.22691 0.93398 -1.26577 2.96046 0.76071 -0.32714 -2.33457 1.69245 -0.31498 2.71225 0.82872 0.69710 -1.18643 -0.39182 1.65467 1.54409 -2.69260 -0.78749 -2.89353 1.03891 -2.77338 1.40377 -0.94698 -1.40160 0.65394 2.76782 2.72155 -1.50610 0.60778 -1.13810 -2.95492 0.76362 -1.05320 2.79662 0.97980 2.36115 -1.65211 0.60597 -0.92415 0.94840 0.88480 2.75736 -1.60750 0.46617 2.52089 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00008 0.00005 0.00008 0.00005 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00006 0.00003 -0.00001 0.00001 -0.00002 -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 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00008 0.00005 0.00008 0.00005 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 1.93500 1.96161 1.92781 2.91796 2.83561 3.25995 1.87143 1.85533 1.82443 3.37996 2.94220 1.82359 2.73487 1.82537 1.84253 1.82456 3.39738 3.40777 1.86086 1.85567 3.37008 1.83859 1.82466 2.69300 2.71702 2.66176 1.88934 1.88413 1.86659 1.79191 1.91732 1.83802 1.87581 2.03070 1.94667 1.87371 1.92621 1.84431 1.87820 2.08698 1.71897 1.85156 1.78065 2.11642 1.79505 1.77333 1.82910 1.68930 1.92060 1.83285 1.89807 1.94615 1.95519 1.86782 1.91029 1.88414 2.15832 3.14178 3.15170 3.06623 3.00567 3.15674 2.96375 2.96478 2.90442 3.10192 3.08906 3.14374 3.21492 3.16091 3.23875 3.18834 3.22691 0.93405 -1.26572 2.96053 0.76076 -0.32712 -2.33455 1.69247 -0.31495 2.71222 0.82869 0.69706 -1.18646 -0.39183 1.65466 1.54409 -2.69261 -0.78749 -2.89353 1.03891 -2.77339 1.40375 -0.94699 -1.40166 0.65388 2.76776 2.72146 -1.50619 0.60769 -1.13809 -2.95490 0.76363 -1.05318 2.79660 0.97979 2.36119 -1.65204 0.60600 -0.92416 0.94841 0.88478 2.75735 -1.60749 0.46617 2.52090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.000160 0.000034 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.317794e-10 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 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 18 24 17 18 19 20 21 23 24 25 1.024 1.038 1.0202 1.5441 1.5005 1.7251 0.9903 0.9818 0.9654 1.7886 1.5569 0.965 1.4472 0.9659 0.975 0.9655 1.7978 1.8033 0.9847 0.982 1.7834 0.9729 0.9656 1.4251 1.4378 1.4085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 6 9 9 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 22 108.2514 107.9527 106.948 102.6696 109.8534 105.3103 107.4744 116.3508 111.5359 107.3554 110.3644 105.6713 107.6127 119.574 98.4886 106.0866 102.0245 121.2635 102.8494 101.6046 104.7999 96.7882 110.0418 105.0147 108.751 111.5065 112.0241 107.0185 109.4515 107.953 123.6618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 5 1 13 16 13 1 1 5 5 1 13 16 2 3 4 6 8 14 17 18 2 3 4 6 8 14 17 11 16 11 13 7 24 19 16 11 16 11 13 7 24 19 13 4 3 1 12 1 7 2 13 4 3 1 12 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5785 175.6816 172.2127 180.8675 169.8103 169.8692 166.4111 177.727 176.9906 180.1234 184.2009 181.1064 185.5658 182.6788 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 9 9 9 8 8 8 10 10 10 6 6 14 14 15 15 6 15 18 3 3 18 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 16 16 16 16 16 16 24 24 24 19 19 19 19 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 18 14 15 18 23 24 25 23 24 25 3 17 3 17 3 17 22 22 22 20 21 20 21 14 14 53.5129 -72.5231 169.6216 43.5856 -18.7439 -133.7611 96.9703 -18.0469 155.4007 47.4824 39.9407 -67.9777 -22.4498 94.8058 88.4698 -154.2746 -45.1201 -165.787 59.5251 -158.9031 80.43 -54.2579 -80.306 37.4678 158.5842 155.9333 -86.2929 34.8235 -65.2082 -169.3042 43.7521 -60.3439 160.2344 56.1384 135.2839 -94.6587 34.7197 -52.95 54.3395 50.6954 157.9848 -92.1029 26.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0256562940 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5757,1.9275,.0122;.9863,1.7064,.9367;1.0666,1.3384,-.7071;2.2545,.6668,2.097;3.339,-.5575,1.7001;2.7721,-1.0745,1.0945;-1.8599,1.0783,.0781;-.3908,1.6155,.0327;3.9898,-.143,1.1241;-2.2591,1.5008,.8469;1.5678,1.3642,2.2629;.8662,.9101,2.7437;1.5568,-1.7285,-.0451;.6668,-1.5692,.3038;1.557,-2.6399,-.3561;1.6912,.4799,-1.6861;.9943,.3823,-2.3778;1.7102,-.3822,-1.2204;-.3928,.2391,-3.4098;-.9779,-.1591,-2.7504;-.7149,1.1428,-3.4927;-2.022,-.3635,.104;-1.8717,-.8516,-1.2104;-1.0289,-.9832,.9086;-3.2731,-.7406,.5925; 0.000000 1.035434 0.000000 1.051398 1.686380 0.000000 2.958745 2.008843 3.118547 0.000000 4.081726 3.353148 3.814869 1.683117 0.000000 3.873957 3.308676 3.460716 2.074869 0.977416 0.000000 2.580193 3.038500 3.041070 4.601454 5.686449 5.207982 0.000000 1.015784 1.649756 1.657677 3.486897 4.627450 4.285651 1.564882 0.000000 4.144790 3.532161 3.754073 2.147916 0.962800 1.533343 6.066640 4.844814 0.000000 2.985785 3.253174 3.674428 4.757175 6.025272 5.657437 0.963843 2.041270 6.467402 0.000000 2.523345 1.488005 3.012113 0.992625 2.673373 2.960143 4.074836 2.978721 3.071495 4.082781 0.000000 2.929249 1.978354 3.483046 1.550726 3.059127 3.207981 3.816439 3.070287 3.672718 3.703249 0.964187 0.000000 3.785835 3.617770 3.175609 3.288333 2.755569 1.789811 4.423532 3.870583 3.130513 5.077973 3.858996 3.900908 0.000000 3.510074 3.351505 3.104186 3.276624 3.180240 2.302677 3.666718 3.366636 3.707972 4.275654 3.640719 3.484277 0.969157 0.000000 4.686111 4.570258 4.023712 4.175961 3.426356 2.455896 5.068374 4.696028 3.787359 5.758029 4.784536 4.763257 0.962959 1.540807 0.000000 2.494852 2.979984 1.444179 3.829444 3.906178 3.363987 4.010042 2.928898 3.683639 4.802427 4.048706 4.526499 2.754636 3.034473 3.394101 0.000000 2.876690 3.569220 1.926315 4.657599 4.796886 4.164078 3.829168 3.041399 4.638118 4.715411 4.778002 5.150253 3.195822 3.332671 3.679289 0.986668 0.000000 2.853318 3.088616 1.907426 3.521689 3.348619 2.639276 4.069993 3.158357 3.278814 4.855432 3.899200 4.254052 1.793708 2.195665 2.422304 0.980037 1.560908 0.000000 3.936832 4.790253 3.262292 6.125022 6.377453 5.659565 3.875775 3.707454 6.317375 4.816054 6.106470 6.316685 4.358158 4.264209 4.627630 2.715109 1.734821 3.098694 0.000000 3.794655 4.575206 3.255327 5.884516 6.212977 5.448249 3.210791 3.352530 6.299967 4.163800 5.825273 5.893094 4.025698 3.744514 4.279263 2.943596 2.078848 3.101022 0.967333 0.000000 3.816483 4.778157 3.312266 6.347307 6.803667 6.173925 3.750392 3.571698 6.715775 4.620063 6.195664 6.437871 5.028975 4.865926 5.413654 3.080900 2.177766 3.656452 0.962916 1.521557 0.000000 3.464863 3.745389 3.618516 4.829273 5.596954 4.946739 1.451166 2.565616 6.101692 2.020821 4.531280 4.114799 3.833249 2.953564 4.266460 4.207584 3.976718 3.960315 3.919739 3.046239 4.112655 0.000000 3.899746 4.395646 3.699006 5.501811 5.975702 5.189135 2.320585 3.134495 6.348912 3.149074 5.366921 5.121976 3.725803 3.041668 3.960200 3.833150 3.331575 3.612521 2.865990 1.910453 3.244158 1.410204 0.000000 3.442425 3.360925 3.520089 3.862047 4.459443 3.806675 2.372774 2.815526 5.093074 2.772592 3.753294 3.247083 2.855048 1.893351 3.321282 4.033849 4.093712 3.520890 4.532858 3.750940 4.897895 1.420395 2.284236 0.000000 4.718928 4.924281 4.984304 5.898979 6.706725 6.075178 2.360119 3.764555 7.306731 2.473168 5.536642 4.948308 4.970984 4.036427 5.276019 5.596895 5.319244 5.314898 5.027304 4.096409 5.174942 1.394949 2.286205 2.279250 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.709,.219,1.8684;1.4171,-.497,1.6272;.8559,1.0437,1.2329;2.9501,-1.1494,.5049;3.7225,-.4312,-.8068;2.937,-.0995,-1.2847;-1.5806,-.7761,1.2166;-.1999,-.1696,1.6345;4.1399,.3608,-.4528;-1.6358,-1.6198,1.6793;2.4241,-1.5279,1.2568;1.9214,-2.2521,.8662;1.3435,.4831,-1.8545;.6598,-.1628,-1.6205;1.1651,.7342,-2.7669;1.0115,2.1477,.315;.1028,2.5287,.2643;1.1424,1.6866,-.5398;-1.5746,2.969,.2188;-1.8992,2.1244,-.1232;-1.8411,2.9645,1.1441;-1.8208,-.9197,-.2073;-2.2032,.3361,-.7226;-.6455,-1.3259,-.8937;-2.8241,-1.8505,-.4774; 0.7913530 0.4971750 0.4204709 -24.64332 -24.64155 -24.63781 -19.16115 -19.14231 -19.13525 -19.13503 -19.12949 -19.12792 -19.12060 -6.84897 -1.19995 -1.15517 -1.15252 -1.06899 -1.03611 -1.03149 -1.02620 -1.01196 -1.01128 -1.00456 -0.57776 -0.56616 -0.56193 -0.55389 -0.54216 -0.54063 -0.53919 -0.53643 -0.52421 -0.50144 -0.49619 -0.44122 -0.43824 -0.42696 -0.42033 -0.41771 -0.40922 -0.40735 -0.40396 -0.38910 -0.38588 -0.38287 -0.36836 -0.35800 -0.33987 -0.33589 -0.33383 -0.32799 -0.32746 -0.32195 -0.00614 0.02039 0.02282 0.03005 0.05602 0.06953 0.07875 0.09061 0.10295 0.10668 0.12428 0.12955 0.13311 0.14017 0.14344 0.15191 0.16032 0.16537 0.16916 0.17533 0.18021 0.19021 0.19454 0.20112 0.20782 0.20916 0.21977 0.22476 0.23382 0.24032 0.24442 0.25350 0.25718 0.25957 0.26659 0.27490 0.27661 0.28222 0.28706 0.29128 0.29814 0.30188 0.30547 0.30640 0.31393 0.32258 0.32726 0.33724 0.35149 0.36709 0.37502 0.38783 0.40356 0.41592 0.42151 0.42836 0.45046 0.45894 0.46924 0.50040 0.51134 0.51493 0.52359 0.53482 0.54409 0.54609 0.56082 0.57373 0.57706 0.58460 0.59114 0.61038 0.61516 0.62644 0.63077 0.66363 0.67268 0.69059 0.69663 0.77041 0.91095 0.93859 0.95448 0.97362 0.97552 0.97749 0.99437 0.99967 1.00309 1.01189 1.03738 1.05241 1.06148 1.07750 1.08073 1.08506 1.09620 1.10329 1.10704 1.11714 1.12438 1.15281 1.18013 1.19730 1.22767 1.24661 1.26329 1.26991 1.28859 1.29828 1.31322 1.32294 1.33715 1.34302 1.35356 1.35847 1.37350 1.38411 1.38968 1.40366 1.41928 1.42551 1.42992 1.44755 1.45111 1.46019 1.47251 1.48265 1.49608 1.50952 1.53527 1.55140 1.57482 1.59022 1.60846 1.61416 1.63158 1.63294 1.64662 1.65624 1.68746 1.71984 1.72419 1.75781 1.77454 1.79736 1.80304 1.85664 1.86408 1.97548 2.01402 2.02004 2.02496 2.02884 2.05023 2.06733 2.08626 2.18495 2.20506 2.23258 2.25524 2.27963 2.29267 2.31684 2.35489 2.38557 2.39086 2.43000 2.45893 2.49084 2.57151 2.63610 2.64633 2.65550 2.67305 2.71070 2.71767 2.73253 2.75731 2.76982 2.81064 2.83591 2.90425 2.96743 3.07732 3.09253 3.10131 3.11617 3.12895 3.13646 3.14384 3.14765 3.16176 3.17984 3.19181 3.21306 3.22155 3.29168 3.30071 3.30323 3.31255 3.32441 3.33311 3.34114 3.50472 3.51589 3.64898 3.69266 3.70507 3.72708 3.73654 3.78408 3.80142 3.81111 3.82399 3.84045 3.85083 3.86887 3.88048 3.88567 3.89877 3.91740 3.92980 3.93414 3.94631 3.94985 3.96125 3.97217 4.11045 4.24094 4.25548 4.37628 4.66067 4.67015 4.97222 4.98777 5.00746 5.02150 5.02909 5.05345 5.18830 5.30065 5.36100 5.39699 5.40308 5.43998 5.47309 5.56508 5.63413 5.64478 5.64954 5.66498 5.71700 5.77814 5.82003 6.31036 6.32926 6.34806 6.39359 6.43089 6.44729 6.47348 6.64086 6.65976 14.57514 49.87873 49.88143 49.90124 49.92143 49.92946 49.95609 49.97774 66.82892 66.84824 66.85628 1-A. 5.2014 1.3462 0.8840 5.4450 -85.8643 -75.3957 -62.1048 -1.2369 -12.1400 -5.1477 -11.4093 -0.9408 12.3501 -1.2369 -12.1400 -5.1477 31.2667 -41.8721 -39.4349 6.4472 49.3912 17.5139 -11.4901 13.2138 22.5218 -4.9876 -1884.9313 -1060.6578 -481.4148 86.4884 1.7794 -18.1463 14.1743 -58.7874 -24.3294 -515.7310 -420.2892 -216.4048 -9.1538 -66.3228 23.1707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; 0.000000 1.023954 0.000000 1.038039 1.670862 0.000000 3.011316 2.068182 3.186016 0.000000 4.173145 3.444741 3.945947 1.725091 0.000000 3.908124 3.371613 3.521391 2.163983 0.981800 0.000000 2.576926 3.058874 3.034091 4.603411 5.583723 5.100712 0.000000 1.020155 1.653225 1.653972 3.501070 4.613939 4.239463 1.556941 0.000000 4.508352 3.838642 4.163287 2.244830 0.965444 1.548089 6.222735 5.103207 0.000000 3.018155 3.310310 3.694162 4.775805 5.927986 5.567471 0.965003 2.063398 6.621362 0.000000 2.567601 1.544131 3.044537 0.990318 2.713621 3.061606 4.208064 3.060159 3.170581 4.251343 0.000000 3.053579 2.086977 3.667725 1.559028 3.139163 3.481869 4.112860 3.268687 3.773661 3.971788 0.965945 0.000000 3.804588 3.701668 3.194807 3.433447 2.762939 1.788607 4.373477 3.846673 3.205012 5.055907 4.062621 4.412541 0.000000 3.548717 3.479802 3.134846 3.459611 3.159322 2.281482 3.608688 3.351038 3.792494 4.251449 3.931367 4.105132 0.975026 0.000000 4.724991 4.663786 4.066529 4.301791 3.379959 2.415778 5.060643 4.704074 3.759495 5.768112 4.986024 5.292609 0.965517 1.550680 0.000000 2.537786 3.026225 1.500532 3.951715 4.095503 3.466265 4.043011 2.973841 4.122958 4.860571 4.129686 4.821347 2.759720 3.051474 3.415745 0.000000 2.907901 3.606538 1.969388 4.767362 4.945671 4.232486 3.864545 3.084911 5.044383 4.766524 4.869588 5.471154 3.177355 3.310724 3.691982 0.984725 0.000000 2.890455 3.151519 1.951584 3.649646 3.487163 2.716717 4.087521 3.185455 3.610864 4.898162 4.019481 4.631118 1.797807 2.216563 2.442545 0.981978 1.558199 0.000000 3.962522 4.825408 3.309877 6.223215 6.475210 5.683073 3.861026 3.728535 6.696193 4.802359 6.219158 6.657903 4.297498 4.160310 4.604088 2.757521 1.783380 3.113178 0.000000 3.737733 4.545470 3.237241 5.923585 6.230881 5.424315 3.113598 3.282954 6.587410 4.059732 5.900555 6.213707 3.978923 3.638934 4.300611 2.974529 2.130079 3.126582 0.972940 0.000000 4.009734 4.971382 3.507029 6.596306 7.049987 6.330091 3.902701 3.774579 7.257774 4.773471 6.457130 6.894821 5.079838 4.892768 5.477335 3.222496 2.300658 3.771192 0.965568 1.538079 0.000000 3.465260 3.791614 3.614043 4.845028 5.431030 4.795534 1.447232 2.553201 6.153670 2.012720 4.718321 4.563887 3.763286 2.862427 4.244498 4.226792 3.997761 3.966962 3.870057 2.956096 4.206695 0.000000 3.911236 4.451751 3.711033 5.561683 5.882065 5.086844 2.334796 3.142411 6.476526 3.153472 5.557256 5.599569 3.654925 2.933156 3.941366 3.849166 3.347473 3.618587 2.790384 1.830393 3.276433 1.425075 0.000000 3.450694 3.426522 3.510662 3.868571 4.214851 3.594169 2.384823 2.806733 5.016322 2.803945 3.968913 3.788051 2.765520 1.803319 3.272728 4.034635 4.097191 3.506760 4.484392 3.684005 5.002767 1.437784 2.301615 0.000000 4.728958 4.976024 4.991174 5.896373 6.484775 5.893180 2.367978 3.762133 7.289310 2.452289 5.732683 5.382606 4.901040 3.945377 5.248597 5.629589 5.356365 5.331718 4.987599 4.024977 5.264130 1.408541 2.313376 2.302102 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7071,.2993,1.8881;1.4874,-.3349,1.6946;.7916,1.1202,1.2585;3.0614,-.9918,.5248;3.6047,-.4497,-1.0201;2.8012,-.0282,-1.3953;-1.4861,-.8841,1.2322;-.1576,-.1803,1.6371;4.2414,.2678,-.9106;-1.5115,-1.7368,1.6834;2.7026,-1.2448,1.4125;2.4211,-2.1649,1.3275;1.2039,.6216,-1.8701;.5329,-.0472,-1.6393;1.0404,.8576,-2.7919;.8554,2.2797,.3082;-.0801,2.5853,.2725;1.0035,1.8245,-.5492;-1.8466,2.8214,.2092;-2.077,1.9045,-.0204;-2.1952,2.9514,1.1002;-1.7309,-1.0266,-.187;-2.2312,.2087,-.6918;-.5188,-1.3145,-.9047;-2.6537,-2.0543,-.4633; 0.7658946 0.4930119 0.4219064 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 2.04637334e+00 5.29620727e-01 3.47809589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000982989 0.000812390 -0.000518696 -0.001042127 0.000926575 -0.002527194 -0.000982654 0.001501493 0.001915674 0.000164074 -0.000355930 0.000174842 0.001012522 -0.000097236 0.002606131 -0.002037966 -0.001867081 -0.002173778 0.000087111 0.002314566 -0.000833058 -0.000430132 -0.000579951 0.000162140 0.002982738 0.001173742 -0.001234707 -0.000938815 -0.000229263 0.000803664 0.001044774 0.000948136 0.001596478 -0.001900372 -0.000556919 0.002099182 0.002084028 0.001541289 -0.000098613 -0.004785925 0.000816287 0.001240593 0.000432410 -0.002636745 -0.000804660 0.002078986 0.000049238 -0.001914195 0.000346877 -0.000172943 -0.000822934 0.000564411 -0.001660625 0.000901496 0.001829665 -0.000961726 -0.001914345 -0.003044064 -0.002239232 0.003708278 -0.000950220 0.003214574 -0.001414860 0.001547253 0.006815241 -0.000662130 0.002366484 -0.002785705 -0.009690714 0.008229619 -0.003838278 0.005124581 -0.009641666 -0.002131899 0.004276824 0.009690714 0.002715268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074941095721 -860.074943982025 -0.000002886303 -860.074943980732 0.000000001293 -860.074944015635 -0.000000034903 -860.074944015948 -0.000000000314 -860.074944015987 -0.000000000038 -860.074944016 6 8.572839711089e+02 -3.633336993126e+03 1.119030487886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT34178.800S Tue Apr 25 05:28:06 2023 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.740114 0.499819 0.516193 0.446506 -0.694875 0.394927 -0.845634 0.522238 0.305585 0.336647 -0.712237 0.310075 -0.652524 0.303920 0.351086 -0.833844 0.456704 0.410770 -0.636926 0.331754 0.302838 1.035873 -0.495485 -0.452736 -0.460560 -0.00000 -24.64680 -24.64433 -24.63996 -19.17056 -19.14028 -19.13442 -19.13188 -19.12761 -19.12693 -19.12527 -6.85609 -1.19817 -1.15589 -1.15254 -1.07512 -1.03244 -1.02628 -1.02164 -1.01215 -1.00813 -1.00705 -0.58016 -0.57302 -0.56665 -0.55305 -0.54273 -0.54055 -0.53685 -0.53411 -0.52248 -0.50008 -0.49488 -0.44081 -0.43624 -0.42704 -0.42050 -0.41840 -0.40930 -0.40526 -0.40092 -0.38914 -0.38561 -0.38283 -0.37070 -0.36173 -0.33898 -0.33482 -0.33339 -0.32700 -0.32639 -0.32573 -0.00580 0.02054 0.02313 0.02969 0.05844 0.06853 0.07889 0.08505 0.10240 0.10995 0.12437 0.13005 0.13112 0.13879 0.14311 0.15187 0.15704 0.16124 0.16736 0.17368 0.18234 0.18572 0.19220 0.19316 0.20869 0.21263 0.21615 0.22539 0.23477 0.23720 0.24112 0.25057 0.25576 0.26064 0.26512 0.27263 0.27734 0.28105 0.28619 0.28950 0.29328 0.29866 0.30058 0.30575 0.30841 0.32307 0.32474 0.33544 0.34869 0.35915 0.37333 0.38787 0.39493 0.40384 0.40972 0.41847 0.44596 0.45490 0.46595 0.49198 0.49728 0.50306 0.51410 0.52437 0.53981 0.54815 0.55486 0.57076 0.57651 0.58077 0.59258 0.60659 0.61195 0.62084 0.62221 0.66474 0.67478 0.68302 0.68573 0.77871 0.91776 0.94822 0.96167 0.96745 0.97538 0.97607 0.99619 1.00160 1.01620 1.01948 1.03852 1.04477 1.05390 1.07579 1.08261 1.08869 1.09787 1.10054 1.10941 1.11496 1.12276 1.13847 1.19002 1.19910 1.24227 1.25837 1.26364 1.27449 1.28845 1.29534 1.30465 1.31859 1.33513 1.33890 1.34688 1.35358 1.37030 1.37719 1.38107 1.39831 1.40792 1.41805 1.42559 1.43426 1.43615 1.44766 1.46363 1.47477 1.47924 1.49443 1.51710 1.52608 1.56990 1.57731 1.60642 1.61431 1.62118 1.62777 1.63507 1.65727 1.69119 1.72427 1.72704 1.75184 1.76852 1.79636 1.81404 1.86042 1.86603 1.97128 2.00443 2.01417 2.02308 2.02659 2.05037 2.06082 2.07296 2.17184 2.19586 2.23484 2.24861 2.25908 2.28231 2.31002 2.35306 2.37765 2.39219 2.42284 2.44797 2.48538 2.56943 2.59736 2.60674 2.62182 2.66311 2.69596 2.71418 2.72111 2.74473 2.76015 2.80014 2.81697 2.87634 2.93353 3.07863 3.09146 3.10237 3.10629 3.12200 3.12998 3.13840 3.14284 3.15799 3.17415 3.18598 3.20653 3.21816 3.28251 3.28829 3.29453 3.30623 3.31978 3.32782 3.34017 3.50809 3.52382 3.66584 3.69548 3.71411 3.72773 3.73381 3.78382 3.79997 3.81084 3.82189 3.83720 3.85120 3.85920 3.87227 3.87675 3.90123 3.90602 3.92067 3.92873 3.93618 3.94156 3.95183 3.96329 4.09416 4.21687 4.22856 4.35811 4.65139 4.65762 4.97136 4.99210 5.00238 5.01393 5.03544 5.04952 5.15944 5.29879 5.36902 5.37831 5.39202 5.42795 5.46300 5.55542 5.63384 5.64377 5.64795 5.66464 5.70458 5.75213 5.76400 6.30993 6.32954 6.34841 6.39398 6.43053 6.44555 6.47406 6.63423 6.66555 14.54778 49.86795 49.87826 49.89316 49.91816 49.92229 49.95140 49.96601 66.82644 66.84662 66.85458 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709278 0.510943 0.500278 0.434421 -0.723370 0.409019 -0.825009 0.525997 0.315500 0.340008 -0.724295 0.316317 -0.657078 0.304873 0.346724 -0.804108 0.432300 0.400008 -0.663429 0.334824 0.310468 0.996768 -0.472550 -0.439490 -0.459840 -0.00000 2.10317229e+00 4.24541262e-01 6.20597610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3457 1.0791 1.5774 5.6771 -79.5432 -74.4637 -60.8606 -4.5616 -13.2402 -8.8550 -7.9207 -2.8412 10.7619 -4.5616 -13.2402 -8.8550 48.2172 -38.8038 -37.3994 12.8761 42.4450 8.7734 -11.1762 9.7405 32.0722 -17.7874 -1712.0399 -1034.6329 -517.0085 57.0602 -79.3822 -63.1710 -8.3596 -54.2979 -41.8724 -488.9297 -423.4208 -211.1770 -22.3153 -54.0691 16.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.074944 7.62E-9 1.435E-5 -4.9074183,4.9777975,-0.0703792,-13.2364921,0.0829706,1.9180698 C01 [X(B1F3H14O7)] 1.9948785 0.8426896 0.5468495 -0.000023986 0.000014630 -0.000000645 0.000011229 -0.000012009 -0.000000291 0.000000841 -0.000004588 -0.000004843 -0.000008384 0.000006433 -0.000001133 0.000003240 -0.000000294 0.000009384 -0.000022852 -0.000024001 -0.000013816 -0.000007198 0.000014491 0.000008324 0.000039599 0.000006865 -0.000013633 0.000002031 -0.000015498 0.000006339 0.000010692 0.000025961 -0.000019705 0.000027447 0.000001193 -0.000019771 -0.000007946 0.000016509 0.000006963 -0.000028345 -0.000014973 0.000020507 -0.000010872 0.000005273 0.000011831 -0.000000446 -0.000001852 0.000012390 0.000026215 -0.000009832 -0.000005957 -0.000016738 -0.000011040 0.000005944 0.000003528 -0.000031763 -0.000009507 0.000002090 -0.000014715 -0.000019359 0.000002379 -0.000008272 0.000008524 0.000014844 -0.000001562 -0.000005555 -0.000009473 0.000006054 -0.000015696 -0.000006967 0.000017884 0.000025089 0.000001031 0.000005777 0.000014107 -0.000001961 0.000029332 0.000000509 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF25 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; Optimization 7H2O-BF3/ CONF25 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF25/opt-b3lyp.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 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 18 24 17 18 19 20 21 23 24 25 1.024 1.038 1.0202 1.5441 1.5005 1.7251 0.9903 0.9818 0.9654 1.7886 1.5569 0.965 1.4472 0.9659 0.975 0.9655 1.7978 1.8033 0.9847 0.982 1.7834 0.9729 0.9656 1.4251 1.4378 1.4085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 6 9 9 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 22 108.2514 107.9527 106.948 102.6696 109.8534 105.3103 107.4744 116.3508 111.5359 107.3554 110.3644 105.6713 107.6127 119.574 98.4886 106.0866 102.0245 121.2635 102.8494 101.6046 104.7999 96.7882 110.0418 105.0147 108.751 111.5065 112.0241 107.0185 109.4515 107.953 123.6618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 5 1 13 16 13 1 1 5 5 1 13 16 13 2 3 4 6 8 14 17 18 2 3 4 6 8 14 17 18 11 16 11 13 7 24 19 16 11 16 11 13 7 24 19 16 13 4 3 1 12 1 7 2 13 4 3 1 12 1 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.0104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5785 175.6816 172.2127 180.8675 169.8103 169.8692 166.4111 177.727 176.9906 180.1234 184.2009 181.1064 185.5658 182.6788 184.8881 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 9 9 9 8 8 8 10 10 10 6 6 14 14 15 15 6 15 18 3 3 18 18 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 16 16 16 16 16 16 24 24 24 19 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 18 14 15 18 23 24 25 23 24 25 3 17 3 17 3 17 22 22 22 20 21 20 21 14 14 14 53.5129 -72.5231 169.6216 43.5856 -18.7439 -133.7611 96.9703 -18.0469 155.4007 47.4824 39.9407 -67.9777 -22.4498 94.8058 88.4698 -154.2746 -45.1201 -165.787 59.5251 -158.9031 80.43 -54.2579 -80.306 37.4678 158.5842 155.9333 -86.2929 34.8235 -65.2082 -169.3042 43.7521 -60.3439 160.2344 56.1384 135.2839 -94.6587 34.7197 -52.95 54.3395 50.6954 157.9848 -92.1029 26.7095 144.4365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00067 0.00155 0.00179 0.00212 0.00285 0.00316 0.00366 0.00436 0.00520 0.00600 0.00688 0.00762 0.00826 0.00917 0.00968 0.01096 0.01141 0.01176 0.01250 0.01294 0.01400 0.01516 0.01568 0.01659 0.01802 0.02016 0.02147 0.02174 0.02318 0.02579 0.02755 0.02935 0.03101 0.03484 0.03614 0.04413 0.05137 0.05398 0.05834 0.06148 0.06525 0.06712 0.06981 0.07597 0.08289 0.08667 0.12121 0.13489 0.16183 0.22358 0.24841 0.27917 0.30498 0.34544 0.35484 0.37888 0.41370 0.44056 0.45558 0.45836 0.47812 0.48553 0.52385 0.52539 0.52595 0.52649 0.52658 0.57733 Angle between quadratic step and forces= 74.30 degrees. 1 2 0.00108060 0.00000082 0.00000067 0.00000014 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 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 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 1.93499 1.96161 1.92781 2.91798 2.83559 3.25995 1.87143 1.85533 1.82443 3.37998 2.94219 1.82359 2.73487 1.82537 1.84253 1.82456 3.39736 3.40778 1.86086 1.85567 3.37010 1.83859 1.82466 2.69300 2.71702 2.66176 1.88934 1.88413 1.86660 1.79192 1.91730 1.83801 1.87578 2.03071 1.94667 1.87371 1.92622 1.84431 1.87820 2.08696 1.71895 1.85156 1.78066 2.11645 1.79506 1.77333 1.82910 1.68927 1.92059 1.83285 1.89806 1.94616 1.95519 1.86782 1.91029 1.88413 2.15831 3.14177 3.15169 3.06622 3.00568 3.15673 2.96375 2.96478 2.90442 3.10192 3.08907 3.14375 3.21491 3.16090 3.23873 3.18835 3.22691 0.93398 -1.26577 2.96046 0.76071 -0.32714 -2.33457 1.69245 -0.31498 2.71225 0.82872 0.69710 -1.18643 -0.39182 1.65467 1.54409 -2.69260 -0.78749 -2.89353 1.03891 -2.77338 1.40377 -0.94698 -1.40160 0.65394 2.76782 2.72155 -1.50610 0.60778 -1.13810 -2.95492 0.76362 -1.05320 2.79662 0.97980 2.36115 -1.65211 0.60597 -0.92415 0.94840 0.88480 2.75736 -1.60750 0.46617 2.52089 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00013 -0.00016 -0.00009 -0.00053 0.00081 0.00011 -0.00002 0.00009 0.00000 -0.00096 0.00008 -0.00003 -0.00002 0.00003 -0.00000 -0.00002 0.00043 -0.00003 0.00001 -0.00000 0.00014 0.00001 0.00001 -0.00009 0.00009 -0.00002 -0.00016 0.00017 -0.00008 0.00043 0.00035 0.00007 0.00032 0.00007 0.00024 -0.00010 0.00023 0.00017 0.00016 -0.00072 -0.00023 0.00021 0.00088 -0.00003 -0.00031 0.00016 -0.00009 -0.00083 -0.00136 0.00002 -0.00008 0.00002 0.00003 -0.00002 0.00007 -0.00002 -0.00120 0.00014 -0.00006 -0.00031 0.00011 0.00033 -0.00030 0.00044 -0.00051 -0.00051 0.00003 0.00071 0.00000 -0.00024 0.00020 0.00001 0.00001 0.00037 -0.00038 0.00033 -0.00042 -0.00198 -0.00235 -0.00197 -0.00235 0.00085 0.00098 0.00076 0.00089 0.00132 0.00178 0.00163 0.00210 -0.00090 -0.00084 0.00000 -0.00154 -0.00147 -0.00064 0.00118 0.00112 0.00114 0.00048 0.00042 0.00043 -0.00030 0.00008 -0.00006 0.00032 0.00101 0.00139 -0.00025 -0.00092 -0.00020 -0.00014 -0.00063 0.00001 -0.00048 -0.00052 -0.00062 -0.00056 0.00013 -0.00016 -0.00009 -0.00053 0.00081 0.00011 -0.00002 0.00009 0.00000 -0.00096 0.00008 -0.00003 -0.00002 0.00003 -0.00000 -0.00002 0.00043 -0.00003 0.00001 -0.00000 0.00014 0.00001 0.00001 -0.00009 0.00009 -0.00002 -0.00016 0.00017 -0.00007 0.00043 0.00035 0.00006 0.00032 0.00007 0.00024 -0.00010 0.00023 0.00017 0.00016 -0.00072 -0.00023 0.00021 0.00088 -0.00003 -0.00031 0.00016 -0.00009 -0.00083 -0.00136 0.00002 -0.00008 0.00002 0.00003 -0.00002 0.00007 -0.00002 -0.00120 0.00014 -0.00006 -0.00031 0.00011 0.00033 -0.00030 0.00044 -0.00051 -0.00051 0.00003 0.00071 0.00000 -0.00024 0.00020 0.00001 0.00001 0.00037 -0.00038 0.00033 -0.00042 -0.00198 -0.00235 -0.00197 -0.00235 0.00085 0.00098 0.00076 0.00089 0.00132 0.00178 0.00163 0.00210 -0.00090 -0.00084 0.00000 -0.00154 -0.00147 -0.00064 0.00118 0.00112 0.00114 0.00048 0.00042 0.00043 -0.00030 0.00008 -0.00006 0.00032 0.00101 0.00139 -0.00025 -0.00092 -0.00020 -0.00014 -0.00062 0.00001 -0.00048 -0.00052 -0.00062 -0.00056 1.93513 1.96145 1.92773 2.91746 2.83640 3.26006 1.87141 1.85543 1.82443 3.37902 2.94227 1.82356 2.73486 1.82540 1.84253 1.82455 3.39780 3.40775 1.86087 1.85567 3.37024 1.83860 1.82467 2.69291 2.71711 2.66174 1.88918 1.88430 1.86652 1.79235 1.91765 1.83808 1.87610 2.03077 1.94691 1.87361 1.92645 1.84448 1.87835 2.08624 1.71872 1.85177 1.78154 2.11642 1.79475 1.77349 1.82902 1.68844 1.91923 1.83288 1.89798 1.94618 1.95522 1.86781 1.91036 1.88411 2.15711 3.14191 3.15163 3.06591 3.00579 3.15706 2.96344 2.96522 2.90391 3.10141 3.08910 3.14446 3.21491 3.16066 3.23894 3.18836 3.22692 0.93434 -1.26614 2.96078 0.76030 -0.32912 -2.33693 1.69048 -0.31732 2.71310 0.82970 0.69786 -1.18554 -0.39050 1.65645 1.54572 -2.69050 -0.78839 -2.89436 1.03891 -2.77492 1.40229 -0.94762 -1.40042 0.65506 2.76895 2.72203 -1.50567 0.60822 -1.13840 -2.95483 0.76356 -1.05288 2.79762 0.98119 2.36090 -1.65303 0.60578 -0.92429 0.94778 0.88481 2.75687 -1.60802 0.46555 2.52033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005638 0.001081 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.252783e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 796.9611834872 25 25 25 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=141 Grimme-D3(BJ) -0.0249958094 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.023954 0.000000 1.038039 1.670862 0.000000 3.011316 2.068182 3.186016 0.000000 4.173145 3.444741 3.945947 1.725091 0.000000 3.908124 3.371613 3.521391 2.163983 0.981800 0.000000 2.576926 3.058874 3.034091 4.603411 5.583723 5.100712 0.000000 1.020155 1.653225 1.653972 3.501070 4.613939 4.239463 1.556941 0.000000 4.508352 3.838642 4.163287 2.244830 0.965444 1.548089 6.222735 5.103207 0.000000 3.018155 3.310310 3.694162 4.775805 5.927986 5.567471 0.965003 2.063398 6.621362 0.000000 2.567601 1.544131 3.044537 0.990318 2.713621 3.061606 4.208064 3.060159 3.170581 4.251343 0.000000 3.053579 2.086977 3.667725 1.559028 3.139163 3.481869 4.112860 3.268687 3.773661 3.971788 0.965945 0.000000 3.804588 3.701668 3.194807 3.433447 2.762939 1.788607 4.373477 3.846673 3.205012 5.055907 4.062621 4.412541 0.000000 3.548717 3.479802 3.134846 3.459611 3.159322 2.281482 3.608688 3.351038 3.792494 4.251449 3.931367 4.105132 0.975026 0.000000 4.724991 4.663786 4.066529 4.301791 3.379959 2.415778 5.060643 4.704074 3.759495 5.768112 4.986024 5.292609 0.965517 1.550680 0.000000 2.537786 3.026225 1.500532 3.951715 4.095503 3.466265 4.043011 2.973841 4.122958 4.860571 4.129686 4.821347 2.759720 3.051474 3.415745 0.000000 2.907901 3.606538 1.969388 4.767362 4.945671 4.232486 3.864545 3.084911 5.044383 4.766524 4.869588 5.471154 3.177355 3.310724 3.691982 0.984725 0.000000 2.890455 3.151519 1.951584 3.649646 3.487163 2.716717 4.087521 3.185455 3.610864 4.898162 4.019481 4.631118 1.797807 2.216563 2.442545 0.981978 1.558199 0.000000 3.962522 4.825408 3.309877 6.223215 6.475210 5.683073 3.861026 3.728535 6.696193 4.802359 6.219158 6.657903 4.297498 4.160310 4.604088 2.757521 1.783380 3.113178 0.000000 3.737733 4.545470 3.237241 5.923585 6.230881 5.424315 3.113598 3.282954 6.587410 4.059732 5.900555 6.213707 3.978923 3.638934 4.300611 2.974529 2.130079 3.126582 0.972940 0.000000 4.009734 4.971382 3.507029 6.596306 7.049987 6.330091 3.902701 3.774579 7.257774 4.773471 6.457130 6.894821 5.079838 4.892768 5.477335 3.222496 2.300658 3.771192 0.965568 1.538079 0.000000 3.465260 3.791614 3.614043 4.845028 5.431030 4.795534 1.447232 2.553201 6.153670 2.012720 4.718321 4.563887 3.763286 2.862427 4.244498 4.226792 3.997761 3.966962 3.870057 2.956096 4.206695 0.000000 3.911236 4.451751 3.711033 5.561683 5.882065 5.086844 2.334796 3.142411 6.476526 3.153472 5.557256 5.599569 3.654925 2.933156 3.941366 3.849166 3.347473 3.618587 2.790384 1.830393 3.276433 1.425075 0.000000 3.450694 3.426522 3.510662 3.868571 4.214851 3.594169 2.384823 2.806733 5.016322 2.803945 3.968913 3.788051 2.765520 1.803319 3.272728 4.034635 4.097191 3.506760 4.484392 3.684005 5.002767 1.437784 2.301615 0.000000 4.728958 4.976024 4.991174 5.896373 6.484775 5.893180 2.367978 3.762133 7.289310 2.452289 5.732683 5.382606 4.901040 3.945377 5.248597 5.629589 5.356365 5.331718 4.987599 4.024977 5.264130 1.408541 2.313376 2.302102 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7071,.2993,1.8881;1.4874,-.3349,1.6946;.7916,1.1202,1.2585;3.0614,-.9918,.5248;3.6047,-.4497,-1.0201;2.8012,-.0282,-1.3953;-1.4861,-.8841,1.2322;-.1576,-.1803,1.6371;4.2414,.2678,-.9106;-1.5115,-1.7368,1.6834;2.7026,-1.2448,1.4125;2.4211,-2.1649,1.3275;1.2039,.6216,-1.8701;.5329,-.0472,-1.6393;1.0404,.8576,-2.7919;.8554,2.2797,.3082;-.0801,2.5853,.2725;1.0035,1.8245,-.5492;-1.8466,2.8214,.2092;-2.077,1.9045,-.0204;-2.1952,2.9514,1.1002;-1.7309,-1.0266,-.187;-2.2312,.2087,-.6918;-.5188,-1.3145,-.9047;-2.6537,-2.0543,-.4633; 0.7658946 0.4930119 0.4219064 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074944016022 -860.074944016 1 8.572839812831e+02 -3.633337025390e+03 1.119030509976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.50D+01 8.99D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D+00 1.36D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.06D-02 2.17D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.96D-05 1.02D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.37D-07 3.54D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.57D-10 9.84D-07. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.42D-13 4.41D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.74D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.785 -0.230 93.998 -1.314 -1.975 90.711 89.055 0.707 89.320 -1.165 -1.759 85.578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5139.200S Tue Apr 25 05:38:53 2023 -24.64680 -24.64433 -24.63996 -19.17056 -19.14028 -19.13442 -19.13188 -19.12761 -19.12693 -19.12527 -6.85609 -1.19817 -1.15589 -1.15254 -1.07512 -1.03244 -1.02628 -1.02164 -1.01215 -1.00813 -1.00705 -0.58016 -0.57302 -0.56665 -0.55305 -0.54273 -0.54055 -0.53685 -0.53411 -0.52248 -0.50008 -0.49488 -0.44081 -0.43624 -0.42704 -0.42050 -0.41840 -0.40930 -0.40526 -0.40092 -0.38914 -0.38561 -0.38283 -0.37070 -0.36173 -0.33898 -0.33482 -0.33339 -0.32700 -0.32639 -0.32573 -0.00580 0.02054 0.02313 0.02969 0.05844 0.06853 0.07889 0.08505 0.10240 0.10995 0.12437 0.13005 0.13112 0.13879 0.14311 0.15187 0.15704 0.16124 0.16736 0.17368 0.18234 0.18572 0.19220 0.19316 0.20869 0.21263 0.21615 0.22539 0.23477 0.23720 0.24112 0.25057 0.25576 0.26064 0.26512 0.27263 0.27734 0.28105 0.28619 0.28950 0.29328 0.29866 0.30058 0.30575 0.30841 0.32307 0.32474 0.33544 0.34869 0.35915 0.37333 0.38787 0.39493 0.40384 0.40972 0.41847 0.44596 0.45490 0.46595 0.49198 0.49728 0.50306 0.51410 0.52437 0.53981 0.54815 0.55486 0.57076 0.57651 0.58077 0.59258 0.60659 0.61195 0.62084 0.62221 0.66474 0.67478 0.68302 0.68573 0.77871 0.91776 0.94822 0.96167 0.96745 0.97538 0.97607 0.99619 1.00160 1.01620 1.01948 1.03852 1.04477 1.05390 1.07579 1.08261 1.08869 1.09787 1.10054 1.10941 1.11496 1.12276 1.13847 1.19002 1.19910 1.24227 1.25837 1.26364 1.27449 1.28845 1.29534 1.30465 1.31859 1.33513 1.33890 1.34688 1.35358 1.37030 1.37719 1.38107 1.39831 1.40792 1.41805 1.42559 1.43426 1.43615 1.44766 1.46363 1.47477 1.47924 1.49443 1.51710 1.52608 1.56990 1.57731 1.60642 1.61431 1.62118 1.62777 1.63507 1.65727 1.69119 1.72427 1.72704 1.75184 1.76852 1.79636 1.81404 1.86042 1.86603 1.97128 2.00443 2.01417 2.02308 2.02659 2.05037 2.06082 2.07296 2.17184 2.19586 2.23484 2.24861 2.25908 2.28231 2.31002 2.35306 2.37765 2.39219 2.42284 2.44797 2.48538 2.56943 2.59736 2.60674 2.62182 2.66311 2.69596 2.71418 2.72111 2.74473 2.76015 2.80014 2.81697 2.87634 2.93353 3.07863 3.09146 3.10237 3.10629 3.12200 3.12998 3.13840 3.14284 3.15799 3.17415 3.18598 3.20653 3.21816 3.28251 3.28829 3.29453 3.30623 3.31978 3.32782 3.34017 3.50809 3.52382 3.66584 3.69548 3.71411 3.72773 3.73381 3.78382 3.79997 3.81084 3.82189 3.83720 3.85120 3.85920 3.87227 3.87675 3.90123 3.90602 3.92067 3.92873 3.93618 3.94156 3.95183 3.96329 4.09416 4.21687 4.22856 4.35811 4.65139 4.65762 4.97136 4.99210 5.00238 5.01393 5.03544 5.04952 5.15944 5.29879 5.36902 5.37831 5.39202 5.42795 5.46300 5.55542 5.63384 5.64377 5.64795 5.66464 5.70458 5.75213 5.76400 6.30993 6.32954 6.34841 6.39398 6.43053 6.44555 6.47406 6.63423 6.66555 14.54778 49.86795 49.87826 49.89316 49.91816 49.92229 49.95140 49.96601 66.82644 66.84662 66.85458 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709278 0.510943 0.500278 0.434421 -0.723370 0.409019 -0.825009 0.525997 0.315500 0.340008 -0.724296 0.316317 -0.657077 0.304873 0.346724 -0.804109 0.432300 0.400008 -0.663429 0.334824 0.310468 0.996769 -0.472550 -0.439490 -0.459840 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.827940 0.001149 -0.485001 0.026443 -0.005481 0.028200 -0.018137 0.996769 -0.472550 -0.439490 -0.459840 0.00000 2.10317168e+00 4.24541195e-01 6.20597253e-01 9.57848444e+01 -2.30386846e-01 9.39978857e+01 -1.31353115e+00 -1.97513828e+00 9.07110845e+01 -10.8054 -0.0012 -0.0008 0.0004 11.5812 17.4239 30.9935 35.2958 37.9563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3735 34.3863 37.4869 48.4029 56.0457 60.3930 73.6168 84.7852 120.1307 153.0505 165.8767 197.3117 214.3166 221.7581 233.0772 238.5124 263.3854 269.0713 300.8644 306.8736 314.9125 329.9291 340.7958 348.8125 364.8425 370.9619 385.0138 421.5147 492.0369 498.9799 508.7104 517.8382 518.1736 583.1490 638.3047 682.2960 740.2821 748.7560 781.7354 848.0075 886.0132 896.5045 916.3423 990.2076 1024.3266 1043.8550 1142.8385 1327.9110 1595.0791 1600.1497 1615.5408 1627.6264 1653.3917 1734.5825 1759.8633 2376.8936 2633.5248 2812.3894 3283.4928 3404.5780 3454.2521 3479.0337 3630.0315 3665.5271 3817.3271 3821.5262 3828.1688 3832.5815 3833.1892 6.1396 6.7196 7.3453 6.2869 6.1163 6.6912 6.4445 6.8658 6.3830 6.4382 6.0726 4.0264 5.8436 4.5510 5.2621 5.3062 1.1503 1.0702 2.3008 1.4660 4.0377 1.8608 1.6398 1.6424 1.3607 4.8580 1.1493 1.0887 4.9742 11.3984 3.3256 1.1395 1.3689 1.0789 1.0495 1.0461 7.1017 1.0750 1.0764 1.0425 1.1858 2.7721 3.2589 1.2846 9.5249 1.0436 1.5752 1.0940 1.0798 1.0776 1.0750 1.0686 1.0682 1.0349 1.0394 1.1212 1.1111 1.0412 1.0670 1.0632 1.0668 1.0670 1.0585 1.0568 1.0662 1.0659 1.0672 1.0715 1.0708 0.0033 0.0047 0.0061 0.0087 0.0113 0.0144 0.0206 0.0291 0.0543 0.0889 0.0984 0.0924 0.1581 0.1319 0.1684 0.1778 0.0470 0.0457 0.1227 0.0813 0.2359 0.1193 0.1122 0.1177 0.1067 0.3939 0.1004 0.1140 0.7095 1.6721 0.5071 0.1800 0.2166 0.2162 0.2519 0.2869 2.2930 0.3551 0.3876 0.4417 0.5485 1.3127 1.6123 0.7421 5.8882 0.6700 1.2121 1.1366 1.6186 1.6257 1.6530 1.6678 1.7204 1.8345 1.8967 3.7320 4.5401 4.8523 6.7777 7.2611 7.4997 7.6094 8.2178 8.3661 9.1543 9.1715 9.2145 9.2730 9.2702 12.9834 0.7880 5.1901 4.5191 1.7663 1.4916 2.2066 2.7324 7.1970 17.7139 11.9295 23.0560 56.1010 86.7299 124.4986 22.7813 166.8614 232.6855 239.2356 160.6238 104.6255 147.5714 236.1970 89.4889 52.1147 67.1472 62.1553 87.8655 39.6908 16.2154 43.0713 106.8086 52.4999 127.6032 362.4475 171.3848 23.0319 10.1850 394.9671 72.3179 46.2684 508.8883 384.1800 517.5009 755.7062 114.3837 308.1730 502.8404 167.2870 108.9123 141.5955 54.0770 113.6191 29.0292 65.0182 3567.6031 3413.4237 1270.2039 1330.8334 954.0651 1250.3220 748.7432 539.7984 523.2930 154.4140 140.6974 118.8984 201.5311 161.6792 0.01 -0.03 0.01 -0.06 -0.09 -0.09 0.02 -0.01 0.03 -0.09 -0.09 -0.15 0.05 0.11 -0.05 0.04 0.11 -0.03 -0.13 0.21 0.06 -0.05 0.05 0.06 -0.01 0.14 0.09 -0.33 0.28 0.18 -0.18 -0.21 -0.22 -0.32 -0.15 -0.42 -0.00 0.04 0.03 0.04 0.01 0.08 -0.06 0.02 0.04 -0.01 0.01 0.05 -0.02 -0.02 0.04 0.01 0.03 0.05 -0.02 -0.07 -0.04 -0.00 -0.07 -0.09 -0.07 -0.10 -0.06 0.03 0.03 0.05 0.04 -0.04 -0.16 0.12 0.00 0.21 0.10 -0.03 0.07 0.01 -0.05 -0.03 0.01 -0.06 -0.00 0.03 -0.07 -0.05 0.07 0.12 0.05 0.06 0.38 0.14 -0.01 0.18 0.08 -0.02 -0.01 -0.01 0.00 -0.05 -0.02 -0.13 0.53 0.22 -0.06 -0.00 0.00 0.04 -0.02 0.00 0.07 -0.01 -0.14 -0.11 -0.17 -0.06 -0.06 -0.21 -0.04 -0.11 -0.21 -0.08 0.05 -0.11 -0.09 0.07 -0.05 -0.04 -0.03 -0.14 -0.09 0.07 0.02 0.07 0.07 0.02 0.06 0.13 -0.01 0.10 -0.03 -0.01 -0.01 0.15 0.05 -0.04 -0.06 -0.19 0.01 -0.17 0.11 0.01 -0.02 0.09 -0.01 -0.01 0.10 0.00 -0.03 0.08 -0.03 -0.03 0.01 -0.00 -0.07 -0.21 -0.09 -0.06 -0.15 -0.06 -0.02 0.10 -0.04 -0.01 0.08 -0.02 0.01 -0.27 -0.19 -0.09 0.13 0.01 0.01 0.12 0.05 0.04 0.10 0.19 -0.04 -0.05 0.03 0.00 -0.09 0.05 -0.06 -0.10 0.02 -0.09 0.07 -0.06 -0.11 0.03 0.02 -0.14 0.04 -0.05 -0.14 -0.09 0.33 -0.06 -0.08 0.22 0.01 -0.28 0.41 0.07 0.02 -0.05 0.24 0.04 -0.17 0.09 -0.16 0.06 -0.02 0.10 -0.05 0.02 0.07 -0.09 -0.01 0.02 -0.02 0.06 0.02 -0.14 0.01 -0.03 0.09 0.11 0.03 0.14 0.12 -0.02 0.06 -0.01 0.10 -0.03 0.00 0.09 -0.07 0.06 0.06 0.21 -0.02 0.12 0.00 -0.05 -0.06 0.06 -0.11 -0.03 -0.01 0.15 -0.07 -0.13 0.09 -0.01 -0.13 0.22 -0.12 -0.16 0.04 -0.01 -0.19 0.02 -0.07 -0.13 0.03 -0.01 -0.19 -0.01 -0.16 0.28 -0.06 -0.12 0.19 0.23 -0.31 0.39 -0.05 0.04 -0.02 -0.21 -0.02 -0.03 -0.05 0.16 -0.06 0.05 -0.06 0.05 0.08 -0.10 0.03 0.11 -0.05 0.02 0.09 -0.04 0.10 0.18 0.06 0.01 0.04 0.01 -0.06 0.01 0.00 0.01 -0.04 0.20 -0.08 0.08 -0.06 -0.03 0.06 0.00 -0.14 -0.36 0.29 0.07 0.25 0.10 0.05 0.41 0.04 0.16 -0.02 0.02 0.13 -0.04 0.02 0.10 -0.03 0.08 0.15 0.05 -0.01 0.16 0.03 -0.06 0.14 0.08 0.00 0.16 0.05 -0.13 -0.03 0.01 -0.10 -0.12 -0.06 -0.16 -0.07 -0.09 0.03 -0.06 -0.13 -0.04 -0.21 -0.11 -0.03 -0.07 -0.09 -0.02 0.12 -0.01 -0.03 -0.06 0.01 0.01 -0.14 -0.09 0.01 -0.03 0.16 0.03 -0.09 0.36 -0.04 -0.07 0.32 -0.06 -0.01 -0.02 -0.04 0.03 -0.01 -0.05 -0.02 0.32 -0.00 -0.04 0.01 -0.06 -0.01 0.03 0.03 -0.15 0.03 0.03 -0.21 0.22 -0.13 0.17 0.20 -0.11 0.17 0.24 -0.16 0.16 -0.18 0.03 -0.00 -0.18 0.01 -0.04 -0.11 0.02 0.02 -0.19 0.08 -0.02 -0.16 0.06 0.03 -0.16 0.10 -0.01 -0.05 0.01 0.03 -0.01 0.05 0.08 -0.07 -0.02 0.00 -0.11 0.06 0.01 0.04 0.16 -0.06 0.01 0.12 -0.06 0.08 0.19 -0.00 -0.09 -0.09 -0.02 -0.00 0.01 0.06 -0.01 0.04 0.11 0.18 -0.03 -0.07 0.04 0.16 -0.11 -0.02 0.00 0.15 0.34 -0.03 -0.07 -0.18 -0.11 -0.06 -0.41 -0.03 -0.17 -0.03 0.05 0.19 -0.02 0.04 0.17 0.00 0.03 0.18 0.10 0.27 0.03 0.07 0.19 0.04 0.09 0.22 0.06 0.04 -0.05 0.00 0.09 -0.06 -0.00 0.00 -0.07 -0.01 0.02 -0.07 -0.04 0.02 -0.06 -0.02 -0.09 -0.16 -0.18 -0.07 -0.04 0.12 -0.20 0.06 -0.02 -0.18 0.08 -0.04 -0.12 0.07 0.00 -0.05 0.23 -0.08 0.09 0.02 -0.13 0.07 0.00 -0.11 -0.19 -0.09 0.04 -0.19 0.06 -0.02 0.10 0.03 -0.19 -0.00 -0.13 -0.02 -0.10 0.26 -0.09 0.05 0.21 -0.03 0.02 -0.05 0.07 0.02 -0.03 0.13 -0.06 -0.04 0.09 0.22 0.07 0.03 0.23 0.11 -0.02 0.21 0.02 0.05 0.26 -0.06 0.08 0.22 -0.05 0.05 0.33 -0.10 0.11 -0.07 -0.07 0.01 -0.05 -0.06 0.03 -0.00 -0.03 0.11 -0.03 -0.07 -0.11 -0.06 0.10 0.38 -0.07 0.12 0.27 -0.06 0.05 0.29 -0.15 0.15 -0.06 0.07 0.01 -0.09 0.08 -0.01 -0.14 0.14 0.04 -0.05 -0.01 0.07 0.25 0.05 0.02 -0.09 0.03 0.06 -0.02 -0.18 0.11 -0.08 -0.26 0.15 -0.17 0.05 -0.07 -0.10 0.03 -0.08 -0.19 0.00 0.13 -0.04 -0.04 -0.21 0.06 -0.02 -0.17 0.00 -0.01 -0.28 0.10 0.02 -0.05 -0.01 -0.02 -0.04 -0.02 0.04 -0.06 0.00 0.04 0.03 -0.03 0.01 0.01 -0.03 -0.03 -0.00 -0.14 0.01 0.03 0.09 0.01 -0.00 0.03 0.01 0.01 0.01 0.00 0.01 0.03 0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.09 -0.07 0.03 0.02 0.06 -0.07 0.01 0.01 -0.01 -0.10 0.09 -0.04 -0.03 0.08 -0.03 0.00 -0.00 -0.02 -0.01 0.00 -0.04 -0.11 -0.22 0.16 -0.10 -0.22 0.18 -0.12 -0.25 0.15 0.00 -0.04 -0.01 0.05 0.10 0.04 -0.12 -0.12 0.00 0.01 0.40 0.13 -0.07 0.43 0.11 0.09 0.37 0.17 0.01 -0.01 -0.06 -0.09 -0.07 -0.09 0.04 0.03 -0.06 0.15 -0.15 -0.01 -0.11 -0.08 -0.03 -0.09 -0.06 -0.01 -0.09 -0.09 -0.00 -0.01 -0.01 0.04 0.08 -0.03 0.01 0.18 0.07 -0.06 -0.03 0.00 0.00 -0.12 -0.10 -0.05 0.18 -0.13 0.03 -0.17 0.05 0.08 -0.02 0.01 0.04 0.07 -0.02 0.08 0.13 0.25 -0.24 0.15 0.22 -0.29 0.13 0.31 -0.22 0.01 0.01 0.04 0.04 0.09 0.03 0.03 0.12 -0.01 0.00 0.25 0.08 -0.02 0.26 0.08 0.06 0.22 0.11 -0.01 -0.08 -0.00 0.04 -0.09 -0.07 -0.04 -0.16 0.01 -0.07 -0.09 0.16 -0.02 0.12 -0.02 -0.05 0.10 0.07 -0.01 0.10 -0.14 0.06 -0.13 0.15 0.19 -0.01 -0.08 0.20 0.03 -0.01 -0.02 0.00 -0.00 0.00 0.10 0.01 0.21 -0.03 -0.04 0.08 -0.01 -0.02 0.02 -0.11 0.12 -0.10 -0.07 0.08 -0.17 0.16 0.10 -0.11 0.08 0.04 -0.40 0.48 0.23 -0.08 -0.15 -0.12 -0.06 -0.09 -0.08 -0.13 -0.21 -0.11 0.09 -0.00 0.00 0.01 0.01 0.00 0.17 -0.00 0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.02 -0.02 0.09 -0.03 -0.05 0.12 0.08 -0.04 0.16 0.02 -0.10 0.16 0.20 -0.00 -0.10 0.17 -0.10 -0.11 -0.00 -0.00 -0.00 -0.04 0.01 0.02 0.10 0.08 -0.07 0.05 -0.01 -0.02 -0.01 -0.08 0.14 -0.02 -0.08 0.12 -0.17 -0.08 -0.15 -0.15 -0.06 -0.03 -0.37 -0.05 -0.11 0.28 0.15 0.06 0.30 0.17 0.07 0.18 0.08 0.07 -0.26 0.01 -0.02 -0.04 -0.05 -0.01 -0.36 -0.06 -0.05 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 0.02 0.01 0.01 0.01 -0.05 0.01 -0.07 -0.00 0.02 -0.09 -0.03 0.05 -0.11 -0.02 -0.04 0.12 -0.10 -0.07 -0.02 0.09 -0.01 0.07 0.06 0.01 -0.01 0.01 -0.00 -0.05 0.00 0.04 -0.11 0.05 -0.07 0.00 0.02 -0.04 0.10 -0.10 0.08 0.06 -0.06 0.03 0.11 0.16 0.01 0.08 0.03 -0.08 0.48 0.28 0.23 -0.15 -0.17 0.29 -0.05 -0.20 0.16 -0.30 -0.13 -0.22 0.03 -0.03 -0.04 -0.01 -0.04 0.14 -0.21 0.15 0.00 0.00 0.01 0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.03 0.30 0.14 0.11 0.30 0.10 0.00 0.21 0.14 0.06 0.08 0.12 -0.11 0.04 -0.09 0.18 0.13 -0.03 0.06 -0.10 -0.03 -0.00 0.34 0.17 0.16 0.15 -0.17 0.08 0.09 -0.05 -0.04 0.03 0.06 -0.13 -0.21 0.15 -0.27 -0.05 0.05 -0.09 -0.02 0.02 -0.08 -0.15 0.11 -0.06 0.00 -0.00 0.03 -0.01 -0.02 0.10 -0.04 0.00 0.02 -0.01 0.05 0.02 -0.05 0.05 0.03 -0.19 0.15 -0.06 -0.07 -0.05 0.00 -0.07 -0.05 -0.02 -0.02 -0.07 0.08 -0.08 -0.03 -0.16 0.06 0.17 0.10 0.01 0.12 0.18 0.09 0.13 -0.01 -0.05 -0.15 0.09 -0.15 0.13 -0.22 -0.22 0.13 -0.09 -0.07 -0.02 0.01 0.09 0.16 0.10 -0.20 0.17 -0.17 0.14 -0.05 -0.03 0.07 -0.15 0.13 -0.11 -0.09 0.09 0.24 0.01 0.06 0.19 0.03 -0.03 0.47 -0.09 -0.01 0.06 -0.03 -0.03 0.07 -0.02 -0.09 0.13 -0.02 -0.03 -0.08 0.05 -0.00 -0.05 0.05 -0.02 0.15 -0.08 0.11 -0.05 -0.04 0.00 -0.04 -0.04 -0.01 -0.02 -0.06 0.06 -0.07 -0.02 -0.08 0.01 -0.01 0.02 0.02 0.01 0.00 -0.02 -0.00 0.05 0.03 0.01 0.00 0.01 -0.01 0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 0.03 -0.01 -0.04 -0.04 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.05 -0.02 -0.01 -0.02 -0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.04 0.04 0.02 -0.05 0.01 -0.10 0.06 0.03 0.05 -0.02 0.03 -0.04 0.07 0.06 -0.25 0.72 -0.52 0.33 -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 0.00 0.01 -0.00 -0.02 0.01 0.01 0.01 -0.13 -0.21 -0.14 0.02 -0.02 -0.04 -0.00 -0.05 -0.03 -0.00 0.00 0.00 0.02 0.02 0.01 -0.33 0.17 0.77 0.02 -0.00 -0.01 -0.01 0.02 -0.02 0.16 -0.06 0.36 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 0.08 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 0.05 -0.03 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 -0.11 0.12 -0.07 -0.16 0.12 -0.03 -0.05 0.17 -0.08 0.07 0.01 -0.07 -0.04 -0.01 0.06 0.01 -0.04 -0.06 -0.02 0.03 0.00 -0.12 0.14 -0.11 -0.02 -0.02 0.01 0.54 -0.06 -0.13 0.11 -0.05 -0.06 0.12 -0.05 -0.12 0.04 -0.08 -0.05 -0.03 -0.03 -0.10 -0.33 0.50 0.17 0.02 -0.06 0.12 0.03 -0.02 0.04 0.07 -0.09 0.14 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.00 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.00 0.02 0.04 -0.05 0.02 0.08 -0.04 -0.00 0.00 -0.04 0.07 -0.04 0.02 0.04 -0.03 0.02 -0.02 0.02 -0.01 -0.14 0.00 -0.01 0.00 0.05 -0.07 0.03 -0.01 0.02 -0.09 -0.28 0.04 0.08 -0.03 0.00 0.04 -0.10 0.03 -0.00 0.07 -0.07 -0.01 -0.01 -0.00 -0.05 -0.48 0.68 0.28 -0.03 0.08 -0.04 -0.06 0.01 -0.06 -0.02 -0.05 0.04 0.03 -0.01 0.00 -0.03 -0.02 0.12 0.03 0.14 -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 -0.16 0.04 0.20 -0.17 0.10 0.17 -0.15 -0.03 0.18 0.12 -0.02 -0.15 -0.01 -0.04 0.07 -0.00 -0.02 0.08 -0.00 -0.02 0.00 -0.16 -0.04 0.15 -0.04 -0.04 0.22 -0.45 0.07 0.13 0.21 -0.11 -0.13 0.25 -0.12 -0.20 -0.03 0.03 0.02 -0.02 0.02 -0.01 0.08 -0.05 -0.02 0.00 0.14 -0.16 -0.00 0.12 -0.16 -0.03 0.02 -0.10 0.03 -0.02 0.00 -0.01 -0.07 0.24 0.00 0.26 -0.05 -0.00 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 -0.01 -0.08 0.07 -0.04 -0.12 0.03 0.04 -0.10 0.12 -0.03 -0.02 -0.02 -0.01 0.01 0.01 0.04 0.08 -0.01 0.06 0.01 -0.01 -0.05 -0.01 -0.03 0.12 -0.08 -0.11 0.78 -0.14 -0.24 -0.03 -0.00 -0.01 0.32 -0.12 0.16 0.01 0.01 0.01 0.06 -0.03 0.06 -0.10 0.01 0.03 -0.03 0.05 -0.07 -0.05 -0.01 -0.03 -0.06 -0.00 -0.05 0.03 0.00 0.01 -0.03 0.03 -0.04 -0.04 0.00 -0.02 0.00 0.03 -0.02 -0.08 -0.03 -0.05 0.05 -0.02 0.08 -0.04 0.06 -0.00 0.02 -0.02 0.01 -0.02 -0.07 -0.02 0.05 -0.01 0.03 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.02 0.06 0.01 -0.06 0.10 -0.00 -0.01 0.06 -0.01 0.10 -0.05 -0.11 0.21 0.08 -0.01 -0.04 0.00 -0.00 0.25 -0.10 0.16 -0.01 0.01 -0.00 0.02 0.00 0.03 0.02 -0.08 -0.03 -0.01 0.01 0.01 -0.03 -0.08 -0.10 0.11 0.02 0.03 -0.03 -0.03 -0.04 -0.16 -0.14 0.51 0.48 0.43 0.09 0.00 0.01 -0.01 0.02 0.03 0.06 -0.04 -0.07 -0.04 0.06 -0.04 -0.03 -0.02 -0.00 -0.03 0.04 0.07 -0.00 -0.04 0.01 -0.03 0.02 0.07 0.03 0.01 -0.02 -0.01 -0.03 -0.09 -0.01 0.08 -0.05 -0.02 0.01 -0.07 -0.05 -0.14 0.09 0.14 -0.06 -0.05 -0.02 0.03 0.01 0.02 -0.37 0.15 -0.21 -0.01 0.01 -0.00 -0.03 0.04 0.06 0.00 -0.09 -0.03 0.01 -0.02 0.04 0.00 -0.06 -0.09 0.14 0.01 0.04 -0.03 -0.02 -0.02 -0.19 -0.10 0.48 0.38 0.44 0.07 0.00 0.00 -0.01 -0.04 -0.04 -0.06 0.06 0.04 0.06 -0.06 0.05 0.02 0.01 0.07 -0.02 -0.05 0.02 -0.02 0.01 0.06 -0.08 -0.06 -0.16 -0.08 -0.02 0.03 0.02 0.10 0.21 -0.01 0.05 -0.05 -0.01 0.01 0.04 0.04 0.26 -0.20 -0.16 -0.41 0.03 0.11 -0.04 -0.02 -0.03 0.47 -0.20 0.37 0.01 -0.01 -0.01 0.11 -0.03 0.23 -0.25 -0.15 -0.00 0.01 -0.03 0.03 0.01 -0.02 0.01 0.05 0.04 0.01 -0.01 0.00 -0.00 -0.03 -0.00 0.05 0.04 0.05 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.02 0.03 0.01 -0.04 0.02 -0.00 0.08 0.02 0.05 0.03 -0.05 -0.00 0.06 0.02 0.03 0.03 -0.04 -0.00 0.02 0.01 0.01 -0.04 -0.09 0.02 -0.20 -0.18 0.06 0.07 0.08 0.12 -0.02 0.06 -0.17 0.46 -0.40 -0.31 -0.01 -0.01 -0.01 0.24 -0.10 0.12 -0.02 -0.02 0.01 -0.15 0.09 -0.06 0.10 0.04 0.00 -0.01 0.04 -0.02 -0.02 -0.02 -0.05 0.03 0.02 0.00 -0.00 -0.01 -0.01 -0.06 -0.04 0.19 0.15 0.18 0.02 -0.05 0.01 0.01 0.18 0.01 -0.17 -0.04 0.20 -0.06 -0.03 -0.07 0.16 -0.01 -0.02 0.01 0.03 0.01 0.04 -0.01 -0.04 -0.01 -0.05 0.05 -0.01 -0.02 0.00 -0.01 0.11 0.18 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.00 0.09 -0.13 0.23 0.13 -0.03 -0.06 0.03 0.00 0.02 -0.27 0.11 -0.13 0.04 0.02 -0.02 0.23 0.01 0.53 -0.52 -0.33 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.04 0.09 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.04 -0.03 -0.01 -0.01 0.01 -0.00 0.02 0.02 -0.00 -0.02 -0.00 -0.02 0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.04 0.04 -0.01 -0.02 0.02 0.03 -0.07 -0.10 -0.07 -0.02 0.02 -0.03 0.16 0.52 0.15 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.38 -0.39 0.27 0.02 -0.03 -0.03 0.02 0.01 0.00 -0.25 0.08 0.07 -0.03 -0.03 0.01 0.04 -0.20 -0.29 0.22 0.11 -0.00 0.00 0.01 0.01 0.02 0.05 0.02 -0.07 -0.08 0.04 -0.00 -0.00 -0.00 0.03 -0.02 0.04 0.04 0.02 0.01 -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 0.03 -0.00 0.04 0.07 -0.01 -0.06 0.02 -0.05 -0.00 -0.14 -0.05 0.00 0.00 0.01 -0.03 -0.08 -0.01 0.01 -0.20 -0.01 0.06 -0.08 0.09 -0.03 0.06 -0.12 -0.36 -0.34 -0.31 0.00 -0.00 -0.01 -0.06 0.00 0.16 0.00 0.02 -0.00 0.02 -0.01 -0.04 0.03 0.03 -0.00 0.02 0.01 0.00 -0.04 -0.16 -0.14 0.21 0.02 0.03 0.01 -0.02 0.01 -0.41 0.12 -0.14 -0.03 0.05 -0.02 -0.01 0.17 -0.03 -0.13 0.23 -0.10 -0.08 -0.18 0.09 0.20 0.01 0.07 0.03 0.02 -0.02 -0.04 -0.07 -0.04 -0.03 -0.02 -0.09 0.04 0.14 0.07 -0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.29 -0.07 0.28 -0.04 0.05 0.29 -0.02 -0.00 0.10 -0.18 -0.18 0.07 0.00 -0.00 0.02 0.10 -0.02 -0.17 -0.01 -0.00 0.00 0.11 -0.15 -0.04 -0.03 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.04 0.04 -0.00 0.01 0.01 0.01 -0.23 0.08 -0.04 0.03 0.07 0.01 0.25 0.06 0.11 -0.17 -0.25 -0.03 0.15 -0.13 -0.33 0.11 0.38 0.04 0.03 0.02 0.01 0.03 0.00 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.01 -0.10 -0.07 -0.13 -0.03 -0.18 0.05 0.03 0.00 -0.08 0.07 -0.05 -0.15 -0.06 -0.25 -0.00 -0.01 0.00 0.05 -0.02 -0.02 0.00 0.01 0.00 0.22 -0.23 -0.05 -0.06 -0.02 0.01 -0.00 -0.00 -0.00 0.10 0.30 0.21 -0.35 -0.05 -0.04 -0.02 -0.00 -0.02 0.52 -0.20 0.21 0.07 -0.06 0.02 0.02 -0.00 -0.13 -0.07 0.08 0.10 0.19 -0.03 -0.01 -0.05 -0.01 0.13 -0.02 -0.02 0.01 0.08 0.11 -0.06 -0.08 0.02 0.05 -0.05 -0.48 -0.21 0.01 0.02 0.03 -0.05 -0.13 -0.00 -0.02 0.02 -0.00 0.02 -0.07 -0.03 0.00 0.08 -0.31 0.06 0.02 -0.01 0.04 0.01 -0.04 -0.47 0.12 0.52 0.00 0.00 -0.00 -0.07 0.10 0.06 -0.01 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.10 0.10 -0.02 0.02 0.00 0.00 0.01 -0.05 0.03 -0.04 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.02 0.02 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.03 -0.02 -0.06 -0.01 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.01 -0.01 -0.09 -0.06 0.04 -0.01 0.06 0.00 -0.04 0.03 -0.05 0.07 -0.10 0.04 -0.03 0.03 0.00 0.00 -0.01 -0.09 0.02 0.12 0.02 0.01 -0.00 0.12 -0.09 0.01 -0.06 -0.02 0.00 -0.01 -0.02 0.00 0.13 0.38 0.21 -0.36 -0.02 -0.06 -0.02 0.01 -0.02 0.62 -0.24 0.29 0.08 -0.02 0.02 -0.01 0.02 0.04 -0.01 -0.01 -0.06 -0.07 -0.01 0.01 0.05 0.02 -0.03 0.01 0.00 0.01 0.00 -0.00 0.00 -0.04 -0.03 -0.05 0.04 0.02 0.02 0.00 0.00 -0.01 -0.03 0.14 0.19 -0.01 -0.00 -0.01 0.01 -0.02 0.04 0.09 -0.09 0.08 -0.00 -0.02 -0.03 -0.01 0.00 0.00 0.03 -0.01 -0.04 0.01 -0.04 -0.01 -0.52 0.57 0.17 0.06 0.05 0.01 -0.02 -0.02 -0.00 0.01 0.05 -0.15 0.21 0.18 -0.06 -0.01 0.01 0.00 0.37 -0.11 0.11 -0.08 -0.04 -0.02 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.07 0.08 -0.06 -0.07 -0.04 -0.02 -0.03 0.00 0.00 -0.00 -0.02 0.03 0.07 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 0.02 0.03 0.02 -0.02 -0.01 -0.25 0.28 0.09 0.01 0.03 0.01 0.03 -0.01 -0.01 0.04 0.11 0.53 -0.52 0.12 -0.17 0.00 -0.02 -0.02 -0.39 0.10 -0.09 0.17 0.04 0.04 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 0.01 0.06 -0.18 -0.08 0.08 0.11 0.46 -0.14 0.15 0.00 -0.01 -0.03 -0.29 0.09 0.70 0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.00 -0.01 0.02 0.01 -0.03 0.11 -0.06 0.07 -0.16 0.00 0.00 0.00 0.00 -0.00 0.03 0.08 -0.02 -0.07 -0.16 0.07 0.00 -0.00 0.00 -0.07 0.02 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.04 -0.07 -0.18 -0.24 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.04 0.00 0.09 0.08 0.03 0.30 -0.07 -0.04 0.24 -0.01 0.01 -0.02 0.18 0.06 0.39 0.00 0.01 -0.00 -0.05 0.02 0.02 -0.01 -0.01 0.01 0.06 -0.12 -0.08 -0.01 0.09 0.04 -0.00 -0.02 0.01 0.02 0.05 0.01 0.13 0.42 -0.19 -0.00 -0.01 -0.00 0.02 -0.02 0.01 0.01 0.01 -0.00 -0.06 -0.03 0.08 -0.10 0.26 -0.12 0.25 -0.05 -0.15 -0.17 -0.20 -0.06 -0.01 0.01 0.01 -0.03 -0.08 0.20 0.09 -0.22 -0.30 -0.03 -0.03 -0.03 0.01 -0.01 -0.00 -0.12 0.01 0.29 -0.00 0.00 -0.03 -0.01 -0.02 0.08 -0.04 0.04 -0.05 -0.00 -0.01 -0.06 0.00 0.01 -0.01 -0.06 0.02 0.04 -0.01 -0.01 0.01 0.18 -0.24 -0.12 -0.06 0.13 0.05 -0.00 -0.01 0.00 -0.07 -0.19 0.13 0.19 0.61 -0.28 -0.00 0.01 -0.00 0.08 -0.02 0.03 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.03 0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 -0.00 0.01 0.08 0.11 -0.10 -0.33 -0.06 -0.14 0.10 -0.00 0.05 -0.01 0.00 0.00 0.06 -0.01 -0.14 0.00 0.02 -0.01 0.06 -0.17 0.20 0.01 -0.02 0.03 0.03 -0.03 -0.10 -0.01 -0.00 0.00 0.06 -0.02 -0.02 -0.01 -0.00 0.01 0.02 -0.05 -0.05 0.02 0.03 0.01 -0.01 -0.03 0.02 0.23 0.65 -0.27 0.07 0.23 -0.11 0.01 -0.02 0.01 -0.27 0.08 -0.09 -0.00 0.03 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.18 -0.11 -0.40 -0.01 -0.01 0.00 0.57 -0.21 0.17 -0.02 0.01 0.00 0.15 -0.01 -0.37 0.01 -0.00 -0.01 -0.17 0.19 0.24 0.03 -0.05 0.09 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.07 0.03 0.01 -0.00 -0.00 0.01 -0.02 0.00 -0.03 0.05 0.01 0.00 0.01 -0.00 -0.01 -0.06 -0.20 0.14 0.01 0.15 -0.08 -0.00 0.01 -0.00 0.05 -0.02 0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.31 0.34 0.27 -0.06 0.01 0.01 0.41 -0.09 0.14 -0.01 0.00 0.00 0.08 -0.00 -0.19 -0.00 0.01 0.02 0.29 -0.37 -0.38 0.01 -0.03 0.07 -0.02 -0.04 -0.08 -0.03 -0.00 -0.02 0.10 -0.04 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.06 -0.18 0.12 -0.01 0.08 -0.05 -0.00 0.00 -0.00 0.05 -0.01 0.02 0.00 -0.01 0.00 -0.09 0.05 0.02 0.01 -0.02 0.01 0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.16 -0.15 -0.17 -0.06 -0.05 -0.08 -0.20 0.05 -0.07 0.01 -0.00 0.00 -0.03 0.00 0.08 0.05 0.03 0.03 -0.16 0.10 0.40 -0.00 0.01 -0.03 -0.24 -0.27 -0.55 0.02 0.00 0.01 -0.04 0.02 -0.01 0.00 0.00 -0.01 -0.04 0.04 0.03 0.01 -0.00 -0.01 0.01 0.02 0.00 -0.05 -0.14 0.04 -0.05 -0.17 0.09 -0.00 -0.00 -0.00 0.06 -0.01 0.02 -0.01 -0.03 -0.00 -0.17 0.30 0.00 0.05 -0.11 0.05 0.05 -0.03 -0.03 -0.03 -0.06 -0.02 -0.01 0.01 -0.02 0.19 0.21 0.16 -0.23 -0.09 -0.17 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.05 0.11 0.11 -0.36 0.22 -0.00 -0.00 0.00 -0.11 -0.21 -0.37 -0.01 -0.01 -0.00 0.07 -0.03 -0.01 -0.00 -0.00 0.00 -0.02 0.05 0.03 -0.03 -0.06 -0.01 0.02 0.03 -0.00 -0.10 -0.31 0.13 -0.09 -0.24 0.11 -0.00 0.01 -0.00 0.07 -0.02 0.03 -0.00 -0.01 0.00 0.34 0.05 -0.19 -0.02 0.00 0.01 -0.08 0.02 0.04 -0.09 -0.08 -0.02 0.01 0.01 -0.01 0.08 0.11 -0.03 -0.43 -0.21 -0.37 -0.07 0.04 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.00 0.01 -0.04 0.03 -0.28 0.55 -0.00 0.00 -0.01 0.14 0.06 0.06 -0.00 -0.01 0.00 0.04 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.02 0.03 0.00 -0.09 -0.26 0.09 -0.09 -0.25 0.12 -0.00 0.01 -0.00 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.08 -0.10 0.04 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.03 0.03 0.01 -0.03 -0.02 -0.01 0.03 -0.03 0.21 -0.02 -0.07 -0.13 0.10 -0.04 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.05 -0.01 -0.29 0.12 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.33 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.02 -0.10 0.05 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 0.35 0.17 0.71 -0.03 0.03 -0.05 -0.00 -0.01 -0.03 -0.11 -0.11 -0.06 0.00 0.01 -0.02 -0.09 -0.26 0.58 0.29 -0.26 -0.32 0.32 -0.13 0.07 -0.01 0.00 -0.00 0.02 -0.00 -0.07 0.00 -0.00 0.01 -0.08 0.10 0.08 0.01 -0.01 0.03 -0.00 0.01 0.02 -0.01 0.02 -0.02 -0.09 0.03 0.06 0.00 0.00 -0.00 -0.01 0.02 0.02 0.01 -0.03 -0.01 -0.02 0.02 0.02 0.05 0.18 -0.18 -0.02 -0.28 0.16 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.06 -0.01 -0.11 -0.05 -0.08 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.08 -0.04 0.01 -0.05 0.05 0.00 0.00 -0.00 0.29 0.39 0.82 -0.00 -0.00 0.00 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 -0.01 -0.04 0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.03 0.19 -0.06 0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.02 -0.07 0.20 0.11 0.46 -0.01 0.35 0.50 0.06 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.19 0.07 0.53 0.00 -0.00 0.01 0.03 0.02 0.03 -0.01 -0.00 -0.01 0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.06 0.04 0.13 -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 0.00 -0.00 0.00 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 0.06 0.02 0.00 -0.02 0.01 0.12 0.23 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.15 0.14 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.05 -0.04 -0.02 -0.04 0.25 -0.05 0.64 0.47 0.39 0.01 -0.01 0.00 -0.01 0.01 0.04 0.09 0.07 -0.03 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.03 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.02 0.02 0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.02 0.00 -0.01 0.04 0.04 -0.04 -0.33 -0.07 0.65 -0.24 -0.63 -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 -0.02 -0.03 -0.01 -0.01 0.08 0.40 0.14 0.00 -0.05 0.01 0.29 0.52 -0.01 0.00 -0.00 0.00 -0.01 0.04 -0.02 -0.32 0.31 -0.17 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.11 -0.00 0.33 0.01 0.00 0.01 -0.10 0.03 -0.22 -0.15 -0.14 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.06 0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.04 -0.01 -0.02 0.10 0.61 0.20 -0.00 0.03 -0.01 -0.21 -0.36 0.01 0.00 -0.00 0.00 -0.01 0.05 -0.03 0.23 -0.22 0.15 -0.00 -0.00 -0.00 0.01 -0.04 -0.04 -0.17 -0.00 0.48 -0.01 -0.00 -0.01 0.05 -0.02 0.09 0.06 0.06 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.04 0.06 -0.01 -0.02 0.01 0.04 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.03 -0.08 0.03 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.00 0.00 0.01 -0.03 0.00 -0.10 -0.07 -0.07 -0.00 -0.04 -0.00 -0.05 0.06 0.26 0.65 0.63 -0.17 0.19 -0.00 -0.00 -0.00 -0.03 0.00 0.02 0.02 -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 -0.04 0.01 0.44 0.51 -0.04 0.01 -0.25 -0.19 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.34 0.56 -0.07 0.00 0.00 -0.00 -0.04 -0.02 -0.03 -0.01 -0.00 0.00 0.06 -0.02 -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 0.01 0.02 0.03 0.04 -0.04 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.00 0.10 0.29 -0.29 0.76 -0.10 0.01 -0.03 0.06 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.34 0.30 0.00 -0.00 0.00 0.03 0.01 0.02 -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 -0.01 -0.00 0.01 0.02 0.05 -0.12 -0.05 -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 -0.00 -0.00 -0.00 -0.00 -0.08 0.04 -0.15 0.17 0.04 0.11 0.76 -0.56 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.11 0.09 0.05 -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 0.01 -0.00 -0.06 0.02 -0.01 0.00 -0.03 -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 -0.08 0.01 0.01 0.64 -0.51 -0.15 0.03 0.10 -0.07 0.03 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.44 0.25 0.14 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.38 0.31 0.07 -0.02 -0.23 0.14 -0.02 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.70 0.39 0.17 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 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 0.01 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.06 -0.02 -0.00 0.00 0.00 -0.36 -0.26 0.87 -0.01 0.01 -0.00 0.13 -0.07 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.06 0.02 0.06 -0.02 -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 -0.01 -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 0.05 -0.04 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 -0.01 0.93 -0.33 0.02 -0.04 0.06 0.10 -0.00 -0.00 0.00 0.01 0.07 0.02 0.02 -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 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.05 0.04 -0.12 -0.04 0.02 -0.02 0.64 -0.32 0.30 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 0.03 0.06 -0.02 0.01 0.11 -0.27 -0.52 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 0.00 0.00 0.00 0.03 -0.02 0.03 0.02 -0.08 -0.03 0.02 -0.01 0.48 -0.24 0.23 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.12 0.12 -0.04 0.01 -0.01 0.06 0.01 -0.02 -0.04 -0.07 0.02 -0.02 -0.14 0.35 0.68 -0.00 0.00 -0.00 -0.00 -0.02 -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 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.10 0.05 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.04 0.00 0.66 0.66 -0.24 0.01 -0.06 0.17 -0.00 0.00 0.01 0.01 -0.00 0.00 0.02 -0.06 -0.11 0.00 0.00 0.00 -0.01 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.08 0.02 -0.00 0.00 0.00 0.01 -0.02 -0.05 -0.00 0.22 0.91 0.25 0.07 -0.06 -0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.05 0.01 -0.00 -0.01 0.00 -0.02 -0.06 -0.00 0.29 0.95 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.87 -0.48 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 -0.05 -0.04 -0.01 0.05 -0.06 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.66 0.72 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.07 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.11 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.00 0.02 -0.04 0.14 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.06 0.06 0.20 0.03 -0.34 0.15 0.89 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.09 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.06 -0.12 -0.11 0.02 0.15 -0.25 0.92 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.01 -0.03 -0.01 0.05 -0.02 -0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2356.38333 3660.64428 4277.58706 0.99842 -0.05211 -0.02104 0.05125 0.99789 -0.03981 0.02307 0.03867 0.99899 asymmetric 1 0.03676 0.02366 0.02025 0.76589 0.49301 0.42191 485872.4 43.70 49.47 53.94 69.64 80.64 86.89 105.92 121.99 172.84 220.21 238.66 283.89 308.35 319.06 335.35 343.17 378.95 387.13 432.88 441.52 453.09 474.69 490.33 501.86 524.93 533.73 553.95 606.47 707.93 717.92 731.92 745.05 745.54 839.02 918.38 981.67 1065.10 1077.29 1124.74 1220.09 1274.78 1289.87 1318.41 1424.69 1473.78 1501.87 1644.29 1910.57 2294.96 2302.26 2324.40 2341.79 2378.86 2495.68 2532.05 3419.82 3789.05 4046.40 4724.21 4898.43 4969.90 5005.55 5222.81 5273.88 5492.28 5498.32 5507.88 5514.23 5515.10 0.185059 0.205874 0.206819 0.134898 -859.889885 -859.869070 -859.868125 -859.940046 129.188 70.828 151.370 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.979 127.411 64.867 77.697 1 0.594 1.984 5.805 2 0.594 1.983 5.559 3 0.594 1.982 5.388 4 0.595 1.978 4.882 5 0.596 1.975 4.592 6 0.597 1.973 4.444 7 0.599 1.966 4.054 8 0.601 1.960 3.777 9 0.609 1.932 3.098 10 0.619 1.899 2.634 11 0.624 1.884 2.482 12 0.637 1.844 2.158 13 0.644 1.819 2.007 14 0.648 1.808 1.945 15 0.654 1.790 1.855 16 0.656 1.782 1.814 17 0.670 1.740 1.639 18 0.673 1.730 1.602 19 0.693 1.672 1.412 20 0.697 1.661 1.379 21 0.702 1.645 1.336 22 0.713 1.616 1.260 23 0.720 1.594 1.208 24 0.726 1.578 1.172 25 0.738 1.545 1.101 26 0.743 1.532 1.076 27 0.754 1.502 1.019 28 0.784 1.423 0.887 29 0.848 1.268 0.678 30 0.854 1.252 0.661 31 0.864 1.231 0.637 32 0.873 1.210 0.615 33 0.873 1.210 0.614 34 0.940 1.068 0.480 0.893918e-62 -62.048702 -142.872417 0.118158e+24 23.072462 53.126306 0.386840e-76 -76.412469 -175.946212 1 0.681643e+01 0.833557 1.919336 2 0.601946e+01 0.779558 1.794997 3 0.552039e+01 0.741969 1.708448 4 0.427152e+01 0.630583 1.451971 5 0.368617e+01 0.566576 1.304589 6 0.341915e+01 0.533919 1.229393 7 0.280016e+01 0.447183 1.029677 8 0.242715e+01 0.385097 0.886717 9 0.170107e+01 0.230723 0.531259 10 0.132367e+01 0.121780 0.280409 11 0.121653e+01 0.085123 0.196002 12 0.101159e+01 0.005005 0.011524 13 0.925124e+00 -0.033800 -0.077828 14 0.891319e+00 -0.049967 -0.115053 15 0.843890e+00 -0.073714 -0.169733 16 0.822654e+00 -0.084783 -0.195220 17 0.736208e+00 -0.133000 -0.306243 18 0.718592e+00 -0.143517 -0.330461 19 0.631793e+00 -0.199425 -0.459194 20 0.617304e+00 -0.209501 -0.482393 21 0.598739e+00 -0.222762 -0.512929 22 0.566346e+00 -0.246918 -0.568549 23 0.544582e+00 -0.263937 -0.607737 24 0.529343e+00 -0.276263 -0.636120 25 0.500755e+00 -0.300375 -0.691638 26 0.490452e+00 -0.309403 -0.712427 27 0.467955e+00 -0.329796 -0.759384 28 0.416084e+00 -0.380819 -0.876867 29 0.336379e+00 -0.473172 -1.089518 30 0.329676e+00 -0.481913 -1.109646 31 0.320571e+00 -0.494075 -1.137650 32 0.312324e+00 -0.505395 -1.163714 33 0.312026e+00 -0.505809 -1.164668 34 0.260484e+00 -0.584219 -1.345214 0.511323e+09 8.708695 20.052511 1 0.733475e+01 0.865385 1.992623 2 0.654019e+01 0.815590 1.877966 3 0.604298e+01 0.781251 1.798898 4 0.480069e+01 0.681304 1.568759 5 0.421993e+01 0.625305 1.439819 6 0.395552e+01 0.597203 1.375112 7 0.334445e+01 0.524325 1.207303 8 0.297812e+01 0.473941 1.091291 9 0.227303e+01 0.356606 0.821115 10 0.191496e+01 0.282159 0.649695 11 0.181527e+01 0.258942 0.596236 12 0.162841e+01 0.211765 0.487606 13 0.155160e+01 0.190779 0.439284 14 0.152198e+01 0.182410 0.420014 15 0.148089e+01 0.170524 0.392645 16 0.146268e+01 0.165150 0.380273 17 0.138994e+01 0.142998 0.329264 18 0.137543e+01 0.138438 0.318765 19 0.130571e+01 0.115845 0.266744 20 0.129440e+01 0.112067 0.258044 21 0.128006e+01 0.107229 0.246904 22 0.125548e+01 0.098809 0.227517 23 0.123930e+01 0.093178 0.214550 24 0.122815e+01 0.089252 0.205510 25 0.120764e+01 0.081938 0.188669 26 0.120039e+01 0.079322 0.182645 27 0.118482e+01 0.073653 0.169593 28 0.115048e+01 0.060880 0.140181 29 0.110262e+01 0.042426 0.097689 30 0.109890e+01 0.040960 0.094313 31 0.109394e+01 0.038994 0.089787 32 0.108953e+01 0.037239 0.085747 33 0.108937e+01 0.037177 0.085602 34 0.106378e+01 0.026853 0.061832 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.217444e+07 6.337347 14.592280 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3457 1.0791 1.5774 5.6771 -79.5432 -74.4637 -60.8606 -4.5616 -13.2403 -8.8550 -7.9207 -2.8412 10.7619 -4.5616 -13.2403 -8.8550 48.2172 -38.8038 -37.3994 12.8761 42.4450 8.7734 -11.1762 9.7405 32.0723 -17.7874 -1712.0398 -1034.6328 -517.0085 57.0602 -79.3822 -63.1710 -8.3596 -54.2979 -41.8724 -488.9297 -423.4207 -211.1770 -22.3153 -54.0691 16.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.074944 2.35E-9 1.436E-5 0.185059 0.2058744 -859.8690696 -859.8681254 -859.940046 -4.9074177,4.9777967,-0.070379,-13.2364946,0.0829715,1.9180687 C01 [X(B1F3H14O7)] 1.994878 0.8426892 0.5468493 -1.4108763 0.0117657 0.0262349 0.0177821 -0.8383752 -0.2002775 -0.0207491 -0.2036693 -1.4607502 0.6190575 -0.0611919 0.5205856 -0.0710327 0.419301 -0.1458274 0.5441787 -0.1331069 1.3562612 0.6237309 -0.3255101 -0.4780579 -0.3143592 0.773531 0.5290408 -0.4579252 0.5170394 1.1080592 0.666303 -0.372124 -0.054495 -0.3506287 0.8649026 0.1403878 -0.0736601 0.163745 0.3927895 -0.9472784 0.1079404 -0.1749569 0.0900094 -1.1014671 -0.0966775 -0.1920403 -0.1096715 -0.8155522 0.6084332 0.1550563 0.3084272 0.1455859 0.5061987 0.1534557 0.2746156 0.1335343 0.6289424 -1.2482146 -0.1880467 -0.0343741 -0.1828843 -1.5319265 -0.0599983 -0.0634824 -0.0153712 -0.7374407 1.4791383 0.4001807 -0.0499431 0.3755558 0.527336 -0.0304426 -0.0468913 -0.0368051 0.3449317 0.3570096 -0.0233646 0.035339 -0.0030431 0.4153783 -0.0254674 0.0868173 -0.0085311 0.3317243 0.4072861 -0.0152636 0.0437111 -0.0419671 0.4072221 0.0187007 0.0504959 -0.0156491 0.3389205 -0.9995183 0.2317728 -0.2133662 0.2520561 -0.9564583 -0.0900086 -0.2332947 -0.0817642 -1.1159976 0.3837328 0.009626 0.0203967 -0.023002 0.3627368 0.0804406 0.037952 0.0392328 0.3746669 -0.9382125 0.0594221 -0.072286 0.0596581 -0.8661198 0.0718369 -0.0696172 0.0723497 -1.0249401 0.7168807 -0.1576816 -0.087096 -0.174694 0.3878716 0.0207761 -0.1472116 0.029543 0.446107 0.3693561 -0.0779156 -0.0101008 -0.0276931 0.3400035 -0.0196865 0.0046508 -0.002965 0.4185082 -1.0509789 0.1867428 0.0473335 0.2009637 -1.0614388 -0.0921869 0.0272887 -0.0893538 -1.30329 0.7856844 0.0177505 0.3030222 -0.0204714 0.3528135 -0.0031872 0.3043174 0.0254106 0.6712487 0.3942442 -0.039489 -0.0202279 -0.0247642 0.7604094 -0.2733402 -0.0233788 -0.2916774 0.5726937 -0.9101409 -0.1535439 -0.1747355 -0.1371414 -0.7406362 0.0393808 -0.1486068 0.0352402 -1.0009049 0.42282 0.0828547 -0.0871133 0.1236265 0.4425523 -0.1471248 -0.0924936 -0.0886949 0.6485671 0.3465375 0.0802879 0.015057 0.0442089 0.3484492 0.0104232 0.0411652 -0.0146239 0.4193419 2.3110866 -0.0377663 -0.0177757 0.0072341 2.4608045 0.0599585 0.0202754 -0.0453133 2.268082 -0.6319357 0.0085956 0.1360164 -0.0209599 -0.7071941 -0.1626258 0.1282628 -0.1467917 -1.3779528 -1.1681278 0.325007 -0.2224779 0.3244315 -0.8298037 0.1515398 -0.1965327 0.1627057 -0.7976729 -1.1860174 -0.2251052 0.2408828 -0.248471 -0.736091 0.0709096 0.245864 0.1051876 -0.6863429 95.6826789|-1.4739552|90.2312062|0.6501728|1.1831726|94.5799295 -0.000023976 0.000014576 -0.000000633 0.000011199 -0.000012003 -0.000000348 0.000000806 -0.000004554 -0.000004798 -0.000008339 0.000006349 -0.000001159 0.000003230 -0.000000279 0.000009400 -0.000022860 -0.000024005 -0.000013824 -0.000007196 0.000014446 0.000008305 0.000039638 0.000006885 -0.000013631 0.000002037 -0.000015494 0.000006336 0.000010685 0.000025979 -0.000019678 0.000027472 0.000001276 -0.000019780 -0.000007997 0.000016498 0.000007005 -0.000028372 -0.000014982 0.000020512 -0.000010834 0.000005261 0.000011812 -0.000000451 -0.000001825 0.000012397 0.000026275 -0.000009787 -0.000005980 -0.000016789 -0.000011040 0.000005913 0.000003519 -0.000031823 -0.000009465 0.000002121 -0.000014730 -0.000019379 0.000002363 -0.000008288 0.000008560 0.000014838 -0.000001535 -0.000005562 -0.000009491 0.000006018 -0.000015765 -0.000006973 0.000017916 0.000025167 0.000001009 0.000005791 0.000014099 -0.000001914 0.000029350 0.000000495 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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 7H2O-BF3/ CONF25 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 796.9611834872 25 25 25 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=141 Grimme-D3(BJ) -0.0249958094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023954 0.000000 1.038039 1.670862 0.000000 3.011316 2.068182 3.186016 0.000000 4.173145 3.444741 3.945947 1.725091 0.000000 3.908124 3.371613 3.521391 2.163983 0.981800 0.000000 2.576926 3.058874 3.034091 4.603411 5.583723 5.100712 0.000000 1.020155 1.653225 1.653972 3.501070 4.613939 4.239463 1.556941 0.000000 4.508352 3.838642 4.163287 2.244830 0.965444 1.548089 6.222735 5.103207 0.000000 3.018155 3.310310 3.694162 4.775805 5.927986 5.567471 0.965003 2.063398 6.621362 0.000000 2.567601 1.544131 3.044537 0.990318 2.713621 3.061606 4.208064 3.060159 3.170581 4.251343 0.000000 3.053579 2.086977 3.667725 1.559028 3.139163 3.481869 4.112860 3.268687 3.773661 3.971788 0.965945 0.000000 3.804588 3.701668 3.194807 3.433447 2.762939 1.788607 4.373477 3.846673 3.205012 5.055907 4.062621 4.412541 0.000000 3.548717 3.479802 3.134846 3.459611 3.159322 2.281482 3.608688 3.351038 3.792494 4.251449 3.931367 4.105132 0.975026 0.000000 4.724991 4.663786 4.066529 4.301791 3.379959 2.415778 5.060643 4.704074 3.759495 5.768112 4.986024 5.292609 0.965517 1.550680 0.000000 2.537786 3.026225 1.500532 3.951715 4.095503 3.466265 4.043011 2.973841 4.122958 4.860571 4.129686 4.821347 2.759720 3.051474 3.415745 0.000000 2.907901 3.606538 1.969388 4.767362 4.945671 4.232486 3.864545 3.084911 5.044383 4.766524 4.869588 5.471154 3.177355 3.310724 3.691982 0.984725 0.000000 2.890455 3.151519 1.951584 3.649646 3.487163 2.716717 4.087521 3.185455 3.610864 4.898162 4.019481 4.631118 1.797807 2.216563 2.442545 0.981978 1.558199 0.000000 3.962522 4.825408 3.309877 6.223215 6.475210 5.683073 3.861026 3.728535 6.696193 4.802359 6.219158 6.657903 4.297498 4.160310 4.604088 2.757521 1.783380 3.113178 0.000000 3.737733 4.545470 3.237241 5.923585 6.230881 5.424315 3.113598 3.282954 6.587410 4.059732 5.900555 6.213707 3.978923 3.638934 4.300611 2.974529 2.130079 3.126582 0.972940 0.000000 4.009734 4.971382 3.507029 6.596306 7.049987 6.330091 3.902701 3.774579 7.257774 4.773471 6.457130 6.894821 5.079838 4.892768 5.477335 3.222496 2.300658 3.771192 0.965568 1.538079 0.000000 3.465260 3.791614 3.614043 4.845028 5.431030 4.795534 1.447232 2.553201 6.153670 2.012720 4.718321 4.563887 3.763286 2.862427 4.244498 4.226792 3.997761 3.966962 3.870057 2.956096 4.206695 0.000000 3.911236 4.451751 3.711033 5.561683 5.882065 5.086844 2.334796 3.142411 6.476526 3.153472 5.557256 5.599569 3.654925 2.933156 3.941366 3.849166 3.347473 3.618587 2.790384 1.830393 3.276433 1.425075 0.000000 3.450694 3.426522 3.510662 3.868571 4.214851 3.594169 2.384823 2.806733 5.016322 2.803945 3.968913 3.788051 2.765520 1.803319 3.272728 4.034635 4.097191 3.506760 4.484392 3.684005 5.002767 1.437784 2.301615 0.000000 4.728958 4.976024 4.991174 5.896373 6.484775 5.893180 2.367978 3.762133 7.289310 2.452289 5.732683 5.382606 4.901040 3.945377 5.248597 5.629589 5.356365 5.331718 4.987599 4.024977 5.264130 1.408541 2.313376 2.302102 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7071,.2993,1.8881;1.4874,-.3349,1.6946;.7916,1.1202,1.2585;3.0614,-.9918,.5248;3.6047,-.4497,-1.0201;2.8012,-.0282,-1.3953;-1.4861,-.8841,1.2322;-.1576,-.1803,1.6371;4.2414,.2678,-.9106;-1.5115,-1.7368,1.6834;2.7026,-1.2448,1.4125;2.4211,-2.1649,1.3275;1.2039,.6216,-1.8701;.5329,-.0472,-1.6393;1.0404,.8576,-2.7919;.8554,2.2797,.3082;-.0801,2.5853,.2725;1.0035,1.8245,-.5492;-1.8466,2.8214,.2092;-2.077,1.9045,-.0204;-2.1952,2.9514,1.1002;-1.7309,-1.0266,-.187;-2.2312,.2087,-.6918;-.5188,-1.3145,-.9047;-2.6537,-2.0543,-.4633; 0.7658946 0.4930119 0.4219064 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074944016013 -860.074944016 1 8.572839655478e+02 -3.633337017796e+03 1.119030518118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT87.700S Tue Apr 25 05:39:05 2023 -24.64680 -24.64432 -24.63996 -19.17056 -19.14028 -19.13442 -19.13188 -19.12761 -19.12693 -19.12527 -6.85609 -1.19817 -1.15589 -1.15254 -1.07512 -1.03244 -1.02628 -1.02164 -1.01215 -1.00813 -1.00705 -0.58016 -0.57302 -0.56665 -0.55305 -0.54273 -0.54055 -0.53685 -0.53411 -0.52248 -0.50008 -0.49488 -0.44081 -0.43624 -0.42704 -0.42050 -0.41840 -0.40930 -0.40526 -0.40092 -0.38914 -0.38561 -0.38283 -0.37070 -0.36173 -0.33898 -0.33482 -0.33339 -0.32700 -0.32639 -0.32573 -0.00580 0.02054 0.02313 0.02969 0.05844 0.06853 0.07889 0.08505 0.10240 0.10995 0.12437 0.13005 0.13112 0.13879 0.14311 0.15187 0.15704 0.16124 0.16736 0.17368 0.18234 0.18572 0.19220 0.19316 0.20869 0.21263 0.21615 0.22539 0.23477 0.23720 0.24112 0.25057 0.25576 0.26064 0.26512 0.27263 0.27734 0.28105 0.28619 0.28950 0.29328 0.29866 0.30058 0.30575 0.30841 0.32307 0.32474 0.33544 0.34869 0.35915 0.37333 0.38787 0.39493 0.40384 0.40972 0.41847 0.44596 0.45490 0.46595 0.49198 0.49728 0.50306 0.51410 0.52437 0.53981 0.54815 0.55486 0.57076 0.57651 0.58077 0.59258 0.60659 0.61195 0.62084 0.62221 0.66474 0.67478 0.68302 0.68573 0.77871 0.91776 0.94822 0.96167 0.96745 0.97538 0.97607 0.99619 1.00160 1.01620 1.01948 1.03852 1.04477 1.05390 1.07579 1.08261 1.08869 1.09787 1.10054 1.10941 1.11496 1.12276 1.13847 1.19002 1.19910 1.24227 1.25837 1.26364 1.27449 1.28845 1.29534 1.30465 1.31859 1.33513 1.33890 1.34688 1.35358 1.37030 1.37719 1.38107 1.39831 1.40792 1.41805 1.42559 1.43426 1.43615 1.44766 1.46363 1.47477 1.47924 1.49443 1.51710 1.52608 1.56990 1.57731 1.60642 1.61431 1.62118 1.62777 1.63507 1.65727 1.69119 1.72427 1.72704 1.75184 1.76852 1.79636 1.81404 1.86042 1.86603 1.97128 2.00443 2.01417 2.02308 2.02659 2.05037 2.06082 2.07296 2.17184 2.19586 2.23484 2.24861 2.25908 2.28231 2.31002 2.35306 2.37765 2.39219 2.42284 2.44797 2.48538 2.56943 2.59736 2.60674 2.62182 2.66311 2.69596 2.71418 2.72111 2.74473 2.76015 2.80014 2.81697 2.87634 2.93353 3.07863 3.09146 3.10237 3.10629 3.12200 3.12998 3.13840 3.14284 3.15799 3.17415 3.18598 3.20653 3.21816 3.28251 3.28829 3.29453 3.30623 3.31978 3.32782 3.34017 3.50809 3.52382 3.66584 3.69548 3.71411 3.72773 3.73381 3.78382 3.79997 3.81084 3.82189 3.83720 3.85120 3.85920 3.87227 3.87675 3.90123 3.90602 3.92067 3.92873 3.93618 3.94156 3.95183 3.96329 4.09416 4.21687 4.22856 4.35811 4.65139 4.65762 4.97136 4.99210 5.00238 5.01394 5.03544 5.04952 5.15944 5.29879 5.36902 5.37831 5.39202 5.42795 5.46300 5.55542 5.63384 5.64377 5.64795 5.66464 5.70458 5.75213 5.76400 6.30993 6.32954 6.34841 6.39398 6.43053 6.44555 6.47406 6.63423 6.66555 14.54778 49.86795 49.87826 49.89316 49.91816 49.92229 49.95140 49.96601 66.82644 66.84662 66.85458 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709278 0.510943 0.500278 0.434421 -0.723370 0.409019 -0.825009 0.525997 0.315500 0.340008 -0.724295 0.316317 -0.657078 0.304873 0.346724 -0.804108 0.432300 0.400008 -0.663429 0.334824 0.310468 0.996768 -0.472550 -0.439490 -0.459840 -0.00000 5.3457 1.0791 1.5774 5.6771 -79.5432 -74.4637 -60.8606 -4.5616 -13.2402 -8.8550 -7.9207 -2.8412 10.7619 -4.5616 -13.2402 -8.8550 48.2172 -38.8038 -37.3995 12.8761 42.4450 8.7734 -11.1762 9.7405 32.0722 -17.7874 -1712.0400 -1034.6330 -517.0085 57.0602 -79.3822 -63.1710 -8.3596 -54.2979 -41.8724 -488.9297 -423.4208 -211.1770 -22.3153 -54.0691 16.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF25water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.074944 RMSD=3.277e-09 Dipole=1.9948786,0.8426896,0.5468493 Quadrupole=-4.9074186,4.9777972,-0.0703787,-13.2364909,0.0829697,1.9180698 PG=C01 [X(B1F3H14O7)] 0 0.5367405271 1.9525280824 0.0093719361 0 0.9874801775 1.7843027825 0.9132615926 0 1.0366793808 1.3976045006 -0.711492164 0 2.2535047752 0.7184104745 2.1535963259 0 3.1518164961 -0.7240788138 1.8566111932 0 2.6553272582 -1.1387314308 1.1180361238 0 -1.8592183135 1.0088173826 0.1060207057 0 -0.4143511857 1.5869628961 0.0594010644 0 4.0166615352 -0.5020155271 1.4894411868 0 -2.2990077201 1.3896451325 0.8759463701 0 1.7205707558 1.5473463619 2.2514582384 0 1.0846043421 1.3670405882 2.9557925074 0 1.5564091739 -1.7083276311 -0.1731090488 0 0.642122272 -1.5920282249 0.1450578286 0 1.6178192136 -2.6206950779 -0.4830086388 0 1.7000751068 0.5481218851 -1.755465575 0 0.996326518 0.449456585 -2.4371448237 0 1.7377518475 -0.3240242576 -1.305774211 0 -0.4789785519 0.2413458733 -3.4172517484 0 -1.0510099447 -0.0775541791 -2.6977420534 0 -0.8394237502 1.1036254788 -3.6598925422 0 -1.9748227397 -0.4336730801 0.0876222209 0 -1.8363931763 -0.8872314191 -1.256237726 0 -0.9280145091 -1.0561469612 0.8517825102 0 -3.2094307221 -0.8712687896 0.6055411219 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF25 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 796.9611834872 25 25 25 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=141 Grimme-D3(BJ) -0.0249958094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023954 0.000000 1.038039 1.670862 0.000000 3.011316 2.068182 3.186016 0.000000 4.173145 3.444741 3.945947 1.725091 0.000000 3.908124 3.371613 3.521391 2.163983 0.981800 0.000000 2.576926 3.058874 3.034091 4.603411 5.583723 5.100712 0.000000 1.020155 1.653225 1.653972 3.501070 4.613939 4.239463 1.556941 0.000000 4.508352 3.838642 4.163287 2.244830 0.965444 1.548089 6.222735 5.103207 0.000000 3.018155 3.310310 3.694162 4.775805 5.927986 5.567471 0.965003 2.063398 6.621362 0.000000 2.567601 1.544131 3.044537 0.990318 2.713621 3.061606 4.208064 3.060159 3.170581 4.251343 0.000000 3.053579 2.086977 3.667725 1.559028 3.139163 3.481869 4.112860 3.268687 3.773661 3.971788 0.965945 0.000000 3.804588 3.701668 3.194807 3.433447 2.762939 1.788607 4.373477 3.846673 3.205012 5.055907 4.062621 4.412541 0.000000 3.548717 3.479802 3.134846 3.459611 3.159322 2.281482 3.608688 3.351038 3.792494 4.251449 3.931367 4.105132 0.975026 0.000000 4.724991 4.663786 4.066529 4.301791 3.379959 2.415778 5.060643 4.704074 3.759495 5.768112 4.986024 5.292609 0.965517 1.550680 0.000000 2.537786 3.026225 1.500532 3.951715 4.095503 3.466265 4.043011 2.973841 4.122958 4.860571 4.129686 4.821347 2.759720 3.051474 3.415745 0.000000 2.907901 3.606538 1.969388 4.767362 4.945671 4.232486 3.864545 3.084911 5.044383 4.766524 4.869588 5.471154 3.177355 3.310724 3.691982 0.984725 0.000000 2.890455 3.151519 1.951584 3.649646 3.487163 2.716717 4.087521 3.185455 3.610864 4.898162 4.019481 4.631118 1.797807 2.216563 2.442545 0.981978 1.558199 0.000000 3.962522 4.825408 3.309877 6.223215 6.475210 5.683073 3.861026 3.728535 6.696193 4.802359 6.219158 6.657903 4.297498 4.160310 4.604088 2.757521 1.783380 3.113178 0.000000 3.737733 4.545470 3.237241 5.923585 6.230881 5.424315 3.113598 3.282954 6.587410 4.059732 5.900555 6.213707 3.978923 3.638934 4.300611 2.974529 2.130079 3.126582 0.972940 0.000000 4.009734 4.971382 3.507029 6.596306 7.049987 6.330091 3.902701 3.774579 7.257774 4.773471 6.457130 6.894821 5.079838 4.892768 5.477335 3.222496 2.300658 3.771192 0.965568 1.538079 0.000000 3.465260 3.791614 3.614043 4.845028 5.431030 4.795534 1.447232 2.553201 6.153670 2.012720 4.718321 4.563887 3.763286 2.862427 4.244498 4.226792 3.997761 3.966962 3.870057 2.956096 4.206695 0.000000 3.911236 4.451751 3.711033 5.561683 5.882065 5.086844 2.334796 3.142411 6.476526 3.153472 5.557256 5.599569 3.654925 2.933156 3.941366 3.849166 3.347473 3.618587 2.790384 1.830393 3.276433 1.425075 0.000000 3.450694 3.426522 3.510662 3.868571 4.214851 3.594169 2.384823 2.806733 5.016322 2.803945 3.968913 3.788051 2.765520 1.803319 3.272728 4.034635 4.097191 3.506760 4.484392 3.684005 5.002767 1.437784 2.301615 0.000000 4.728958 4.976024 4.991174 5.896373 6.484775 5.893180 2.367978 3.762133 7.289310 2.452289 5.732683 5.382606 4.901040 3.945377 5.248597 5.629589 5.356365 5.331718 4.987599 4.024977 5.264130 1.408541 2.313376 2.302102 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7071,.2993,1.8881;1.4874,-.3349,1.6946;.7916,1.1202,1.2585;3.0614,-.9918,.5248;3.6047,-.4497,-1.0201;2.8012,-.0282,-1.3953;-1.4861,-.8841,1.2322;-.1576,-.1803,1.6371;4.2414,.2678,-.9106;-1.5115,-1.7368,1.6834;2.7026,-1.2448,1.4125;2.4211,-2.1649,1.3275;1.2039,.6216,-1.8701;.5329,-.0472,-1.6393;1.0404,.8576,-2.7919;.8554,2.2797,.3082;-.0801,2.5853,.2725;1.0035,1.8245,-.5492;-1.8466,2.8214,.2092;-2.077,1.9045,-.0204;-2.1952,2.9514,1.1002;-1.7309,-1.0266,-.187;-2.2312,.2087,-.6918;-.5188,-1.3145,-.9047;-2.6537,-2.0543,-.4633; 0.7658946 0.4930119 0.4219064 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074944016013 -860.074944016 1 8.572839655478e+02 -3.633337017796e+03 1.119030518118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.8117 158.72 0.0312 0.000 49 52 0.26295 50 52 0.51259 50 53 -0.10282 51 52 0.36856 -859.787868984 2 Singlet-A 7.9079 156.79 0.0356 0.000 50 52 -0.34905 50 54 -0.11802 51 52 0.55027 51 54 0.15958 3 Singlet-A 7.9540 155.88 0.0320 0.000 49 52 0.58753 49 53 0.19678 50 52 -0.25141 4 Singlet-A 8.0976 153.11 0.0985 0.000 46 52 -0.11490 47 52 0.48486 47 53 0.12653 48 52 0.42043 5 Singlet-A 8.1077 152.92 0.0532 0.000 47 52 -0.42694 47 53 -0.10663 48 52 0.50559 6 Singlet-A 8.2410 150.45 0.0622 0.000 46 52 0.64891 46 53 0.12790 47 52 0.11304 48 54 0.10978 7 Singlet-A 8.6396 143.51 0.0039 0.000 49 53 0.22816 49 54 0.15068 50 52 0.12165 50 53 0.41997 50 54 0.25602 51 53 0.30200 51 54 0.21392 8 Singlet-A 8.7120 142.31 0.0170 0.000 48 52 0.15673 48 54 -0.10301 50 52 0.12378 50 54 -0.32100 50 55 -0.11110 51 52 -0.16190 51 53 -0.17866 51 54 0.45237 51 55 0.16316 9 Singlet-A 8.7289 142.04 0.0230 0.000 49 52 -0.23935 49 53 0.52216 49 56 0.19033 50 52 0.10001 50 53 -0.22449 50 54 0.11075 51 53 -0.15518 10 Singlet-A 8.7802 141.21 0.0010 0.000 49 53 -0.20544 49 54 0.24570 50 53 -0.20962 50 54 0.42739 51 53 -0.21602 51 54 0.31020 11 Singlet-A 8.8090 140.75 0.0260 0.000 45 52 0.66667 45 53 -0.12366 12 Singlet-A 8.8276 140.45 0.0062 0.000 48 53 0.11119 50 53 -0.38848 51 53 0.50516 51 54 0.20447 13 Singlet-A 8.9273 138.88 0.0212 0.000 47 52 0.12839 47 53 -0.21238 48 54 -0.10199 49 53 0.14082 49 54 0.50269 50 54 -0.20197 50 55 0.16226 51 54 -0.11297 51 55 0.14917 14 Singlet-A 8.9365 138.74 0.0038 0.000 48 54 0.10106 49 54 -0.11480 49 55 0.30495 50 53 0.11211 50 55 0.48046 51 55 0.33069 15 Singlet-A 8.9651 138.30 0.0045 0.000 47 52 -0.13410 47 53 0.29598 48 53 -0.22408 48 54 0.43256 49 54 0.22360 50 54 -0.18322 51 55 -0.14072 16 Singlet-A 8.9661 138.28 0.0169 0.000 46 52 0.16105 46 53 -0.15810 47 53 0.41385 47 55 -0.11858 48 53 0.35264 48 54 -0.19176 49 54 0.13840 51 54 -0.13418 17 Singlet-A 9.0178 137.49 0.0124 0.000 44 52 0.11423 46 53 -0.11008 46 54 0.13098 47 53 -0.24777 47 54 0.31662 48 52 -0.12259 48 53 0.37488 48 54 0.27998 51 54 0.10093 18 Singlet-A 9.0456 137.07 0.0076 0.000 46 52 0.13504 46 53 -0.18256 46 54 0.10193 47 54 0.42872 47 55 -0.11694 48 53 -0.36346 48 54 -0.23775 48 55 0.10766 19 Singlet-A 9.0668 136.75 0.0068 0.000 44 52 0.66248 20 Singlet-A 9.0856 136.46 0.0054 0.000 44 52 0.10985 48 54 0.18332 50 55 -0.36928 51 54 -0.10885 51 55 0.50593 PT4075.900S Tue Apr 25 05:47:40 2023 -24.64680 -24.64432 -24.63996 -19.17056 -19.14028 -19.13442 -19.13188 -19.12761 -19.12693 -19.12527 -6.85609 -1.19817 -1.15589 -1.15254 -1.07512 -1.03244 -1.02628 -1.02164 -1.01215 -1.00813 -1.00705 -0.58016 -0.57302 -0.56665 -0.55305 -0.54273 -0.54055 -0.53685 -0.53411 -0.52248 -0.50008 -0.49488 -0.44081 -0.43624 -0.42704 -0.42050 -0.41840 -0.40930 -0.40526 -0.40092 -0.38914 -0.38561 -0.38283 -0.37070 -0.36173 -0.33898 -0.33482 -0.33339 -0.32700 -0.32639 -0.32573 -0.00580 0.02054 0.02313 0.02969 0.05844 0.06853 0.07889 0.08505 0.10240 0.10995 0.12437 0.13005 0.13112 0.13879 0.14311 0.15187 0.15704 0.16124 0.16736 0.17368 0.18234 0.18572 0.19220 0.19316 0.20869 0.21263 0.21615 0.22539 0.23477 0.23720 0.24112 0.25057 0.25576 0.26064 0.26512 0.27263 0.27734 0.28105 0.28619 0.28950 0.29328 0.29866 0.30058 0.30575 0.30841 0.32307 0.32474 0.33544 0.34869 0.35915 0.37333 0.38787 0.39493 0.40384 0.40972 0.41847 0.44596 0.45490 0.46595 0.49198 0.49728 0.50306 0.51410 0.52437 0.53981 0.54815 0.55486 0.57076 0.57651 0.58077 0.59258 0.60659 0.61195 0.62084 0.62221 0.66474 0.67478 0.68302 0.68573 0.77871 0.91776 0.94822 0.96167 0.96745 0.97538 0.97607 0.99619 1.00160 1.01620 1.01948 1.03852 1.04477 1.05390 1.07579 1.08261 1.08869 1.09787 1.10054 1.10941 1.11496 1.12276 1.13847 1.19002 1.19910 1.24227 1.25837 1.26364 1.27449 1.28845 1.29534 1.30465 1.31859 1.33513 1.33890 1.34688 1.35358 1.37030 1.37719 1.38107 1.39831 1.40792 1.41805 1.42559 1.43426 1.43615 1.44766 1.46363 1.47477 1.47924 1.49443 1.51710 1.52608 1.56990 1.57731 1.60642 1.61431 1.62118 1.62777 1.63507 1.65727 1.69119 1.72427 1.72704 1.75184 1.76852 1.79636 1.81404 1.86042 1.86603 1.97128 2.00443 2.01417 2.02308 2.02659 2.05037 2.06082 2.07296 2.17184 2.19586 2.23484 2.24861 2.25908 2.28231 2.31002 2.35306 2.37765 2.39219 2.42284 2.44797 2.48538 2.56943 2.59736 2.60674 2.62182 2.66311 2.69596 2.71418 2.72111 2.74473 2.76015 2.80014 2.81697 2.87634 2.93353 3.07863 3.09146 3.10237 3.10629 3.12200 3.12998 3.13840 3.14284 3.15799 3.17415 3.18598 3.20653 3.21816 3.28251 3.28829 3.29453 3.30623 3.31978 3.32782 3.34017 3.50809 3.52382 3.66584 3.69548 3.71411 3.72773 3.73381 3.78382 3.79997 3.81084 3.82189 3.83720 3.85120 3.85920 3.87227 3.87675 3.90123 3.90602 3.92067 3.92873 3.93618 3.94156 3.95183 3.96329 4.09416 4.21687 4.22856 4.35811 4.65139 4.65762 4.97136 4.99210 5.00238 5.01394 5.03544 5.04952 5.15944 5.29879 5.36902 5.37831 5.39202 5.42795 5.46300 5.55542 5.63384 5.64377 5.64795 5.66464 5.70458 5.75213 5.76400 6.30993 6.32954 6.34841 6.39398 6.43053 6.44555 6.47406 6.63423 6.66555 14.54778 49.86795 49.87826 49.89316 49.91816 49.92229 49.95140 49.96601 66.82644 66.84662 66.85458 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709278 0.510943 0.500278 0.434421 -0.723370 0.409019 -0.825009 0.525997 0.315500 0.340008 -0.724295 0.316317 -0.657078 0.304873 0.346724 -0.804108 0.432300 0.400008 -0.663429 0.334824 0.310468 0.996768 -0.472550 -0.439490 -0.459840 0.00000 5.3457 1.0791 1.5774 5.6771 -79.5432 -74.4637 -60.8606 -4.5616 -13.2402 -8.8550 -7.9207 -2.8412 10.7619 -4.5616 -13.2402 -8.8550 48.2172 -38.8038 -37.3995 12.8761 42.4450 8.7734 -11.1762 9.7405 32.0722 -17.7874 -1712.0400 -1034.6330 -517.0085 57.0602 -79.3822 -63.1710 -8.3596 -54.2979 -41.8724 -488.9297 -423.4208 -211.1770 -22.3153 -54.0691 16.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.074944 RMSD=3.277e-09 PG=C01 [X(B1F3H14O7)] 0 0.5367405271 1.9525280824 0.0093719361 0 0.9874801775 1.7843027825 0.9132615926 0 1.0366793808 1.3976045006 -0.711492164 0 2.2535047752 0.7184104745 2.1535963259 0 3.1518164961 -0.7240788138 1.8566111932 0 2.6553272582 -1.1387314308 1.1180361238 0 -1.8592183135 1.0088173826 0.1060207057 0 -0.4143511857 1.5869628961 0.0594010644 0 4.0166615352 -0.5020155271 1.4894411868 0 -2.2990077201 1.3896451325 0.8759463701 0 1.7205707558 1.5473463619 2.2514582384 0 1.0846043421 1.3670405882 2.9557925074 0 1.5564091739 -1.7083276311 -0.1731090488 0 0.642122272 -1.5920282249 0.1450578286 0 1.6178192136 -2.6206950779 -0.4830086388 0 1.7000751068 0.5481218851 -1.755465575 0 0.996326518 0.449456585 -2.4371448237 0 1.7377518475 -0.3240242576 -1.305774211 0 -0.4789785519 0.2413458733 -3.4172517484 0 -1.0510099447 -0.0775541791 -2.6977420534 0 -0.8394237502 1.1036254788 -3.6598925422 0 -1.9748227397 -0.4336730801 0.0876222209 0 -1.8363931763 -0.8872314191 -1.256237726 0 -0.9280145091 -1.0561469612 0.8517825102 0 -3.2094307221 -0.8712687896 0.6055411219 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5367,1.9525,.0094;.9875,1.7843,.9133;1.0367,1.3976,-.7115;2.2535,.7184,2.1536;3.1518,-.7241,1.8566;2.6553,-1.1387,1.118;-1.8592,1.0088,.106;-.4144,1.587,.0594;4.0167,-.502,1.4894;-2.299,1.3896,.8759;1.7206,1.5473,2.2515;1.0846,1.367,2.9558;1.5564,-1.7083,-.1731;.6421,-1.592,.1451;1.6178,-2.6207,-.483;1.7001,.5481,-1.7555;.9963,.4495,-2.4371;1.7378,-.324,-1.3058;-.479,.2413,-3.4173;-1.051,-.0776,-2.6977;-.8394,1.1036,-3.6599;-1.9748,-.4337,.0876;-1.8364,-.8872,-1.2562;-.928,-1.0561,.8518;-3.2094,-.8713,.6055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=41/1,2,3 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 7H2O-BF3/ CONF25 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 796.9611834872 25 25 25 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=141 Grimme-D3(BJ) -0.0249958094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023954 0.000000 1.038039 1.670862 0.000000 3.011316 2.068182 3.186016 0.000000 4.173145 3.444741 3.945947 1.725091 0.000000 3.908124 3.371613 3.521391 2.163983 0.981800 0.000000 2.576926 3.058874 3.034091 4.603411 5.583723 5.100712 0.000000 1.020155 1.653225 1.653972 3.501070 4.613939 4.239463 1.556941 0.000000 4.508352 3.838642 4.163287 2.244830 0.965444 1.548089 6.222735 5.103207 0.000000 3.018155 3.310310 3.694162 4.775805 5.927986 5.567471 0.965003 2.063398 6.621362 0.000000 2.567601 1.544131 3.044537 0.990318 2.713621 3.061606 4.208064 3.060159 3.170581 4.251343 0.000000 3.053579 2.086977 3.667725 1.559028 3.139163 3.481869 4.112860 3.268687 3.773661 3.971788 0.965945 0.000000 3.804588 3.701668 3.194807 3.433447 2.762939 1.788607 4.373477 3.846673 3.205012 5.055907 4.062621 4.412541 0.000000 3.548717 3.479802 3.134846 3.459611 3.159322 2.281482 3.608688 3.351038 3.792494 4.251449 3.931367 4.105132 0.975026 0.000000 4.724991 4.663786 4.066529 4.301791 3.379959 2.415778 5.060643 4.704074 3.759495 5.768112 4.986024 5.292609 0.965517 1.550680 0.000000 2.537786 3.026225 1.500532 3.951715 4.095503 3.466265 4.043011 2.973841 4.122958 4.860571 4.129686 4.821347 2.759720 3.051474 3.415745 0.000000 2.907901 3.606538 1.969388 4.767362 4.945671 4.232486 3.864545 3.084911 5.044383 4.766524 4.869588 5.471154 3.177355 3.310724 3.691982 0.984725 0.000000 2.890455 3.151519 1.951584 3.649646 3.487163 2.716717 4.087521 3.185455 3.610864 4.898162 4.019481 4.631118 1.797807 2.216563 2.442545 0.981978 1.558199 0.000000 3.962522 4.825408 3.309877 6.223215 6.475210 5.683073 3.861026 3.728535 6.696193 4.802359 6.219158 6.657903 4.297498 4.160310 4.604088 2.757521 1.783380 3.113178 0.000000 3.737733 4.545470 3.237241 5.923585 6.230881 5.424315 3.113598 3.282954 6.587410 4.059732 5.900555 6.213707 3.978923 3.638934 4.300611 2.974529 2.130079 3.126582 0.972940 0.000000 4.009734 4.971382 3.507029 6.596306 7.049987 6.330091 3.902701 3.774579 7.257774 4.773471 6.457130 6.894821 5.079838 4.892768 5.477335 3.222496 2.300658 3.771192 0.965568 1.538079 0.000000 3.465260 3.791614 3.614043 4.845028 5.431030 4.795534 1.447232 2.553201 6.153670 2.012720 4.718321 4.563887 3.763286 2.862427 4.244498 4.226792 3.997761 3.966962 3.870057 2.956096 4.206695 0.000000 3.911236 4.451751 3.711033 5.561683 5.882065 5.086844 2.334796 3.142411 6.476526 3.153472 5.557256 5.599569 3.654925 2.933156 3.941366 3.849166 3.347473 3.618587 2.790384 1.830393 3.276433 1.425075 0.000000 3.450694 3.426522 3.510662 3.868571 4.214851 3.594169 2.384823 2.806733 5.016322 2.803945 3.968913 3.788051 2.765520 1.803319 3.272728 4.034635 4.097191 3.506760 4.484392 3.684005 5.002767 1.437784 2.301615 0.000000 4.728958 4.976024 4.991174 5.896373 6.484775 5.893180 2.367978 3.762133 7.289310 2.452289 5.732683 5.382606 4.901040 3.945377 5.248597 5.629589 5.356365 5.331718 4.987599 4.024977 5.264130 1.408541 2.313376 2.302102 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7071,.2993,1.8881;1.4874,-.3349,1.6946;.7916,1.1202,1.2585;3.0614,-.9918,.5248;3.6047,-.4497,-1.0201;2.8012,-.0282,-1.3953;-1.4861,-.8841,1.2322;-.1576,-.1803,1.6371;4.2414,.2678,-.9106;-1.5115,-1.7368,1.6834;2.7026,-1.2448,1.4125;2.4211,-2.1649,1.3275;1.2039,.6216,-1.8701;.5329,-.0472,-1.6393;1.0404,.8576,-2.7919;.8554,2.2797,.3082;-.0801,2.5853,.2725;1.0035,1.8245,-.5492;-1.8466,2.8214,.2092;-2.077,1.9045,-.0204;-2.1952,2.9514,1.1002;-1.7309,-1.0266,-.187;-2.2312,.2087,-.6918;-.5188,-1.3145,-.9047;-2.6537,-2.0543,-.4633; 0.7658946 0.4930119 0.4219064 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= 555 RedAO= T EigKep= 4.94D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080392704532 -860.115167041633 -0.034774337101 -860.115324511592 -0.000157469959 -860.115476972739 -0.000152461146 -860.115484959876 -0.000007987137 -860.115485819490 -0.000000859614 -860.115485836585 -0.000000017096 -860.115485844632 -0.000000008047 -860.115485844627 0.000000000006 -860.115485844711 -0.000000000085 -860.115485845 10 8.571686144933e+02 -3.633608272640e+03 1.119376582187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1827.100S Tue Apr 25 05:51:29 2023 -24.64494 -24.64247 -24.63815 -19.16986 -19.13988 -19.13413 -19.13156 -19.12744 -19.12673 -19.12338 -6.84592 -1.19450 -1.15300 -1.14958 -1.07398 -1.03143 -1.02521 -1.02045 -1.00995 -1.00700 -1.00543 -0.57702 -0.57168 -0.56537 -0.55161 -0.54087 -0.53934 -0.53562 -0.53301 -0.51981 -0.49723 -0.49197 -0.43986 -0.43603 -0.42627 -0.41965 -0.41761 -0.40892 -0.40504 -0.40079 -0.38843 -0.38529 -0.38245 -0.36992 -0.36067 -0.33910 -0.33495 -0.33349 -0.32719 -0.32629 -0.32549 -0.00630 0.01974 0.02259 0.02890 0.05723 0.06627 0.07716 0.08317 0.10031 0.10693 0.12188 0.12854 0.12941 0.13631 0.14184 0.14826 0.15423 0.15815 0.16547 0.16976 0.17986 0.18370 0.18847 0.18942 0.20187 0.20798 0.21063 0.21704 0.22816 0.23060 0.23850 0.24410 0.25132 0.25323 0.25834 0.26287 0.26356 0.27207 0.27440 0.28000 0.28165 0.29075 0.29415 0.29641 0.30034 0.30657 0.31554 0.32538 0.33942 0.35387 0.36347 0.37921 0.38126 0.39257 0.39674 0.39973 0.41302 0.42846 0.43160 0.44714 0.45415 0.47203 0.47507 0.48480 0.49102 0.50881 0.51080 0.52385 0.53103 0.53759 0.54869 0.55112 0.56081 0.57012 0.57302 0.57637 0.58889 0.59111 0.59612 0.61033 0.61639 0.62536 0.64373 0.65769 0.66676 0.67974 0.68777 0.69476 0.70907 0.73075 0.74152 0.74538 0.75091 0.77029 0.78378 0.80186 0.80985 0.82198 0.83575 0.84433 0.85459 0.86643 0.87461 0.89245 0.90229 0.91089 0.91198 0.92211 0.93561 0.93632 0.94405 0.95476 0.95498 0.96788 0.97605 0.99248 0.99938 1.00773 1.01242 1.01943 1.02773 1.03127 1.03962 1.04390 1.05705 1.06207 1.07672 1.07886 1.09339 1.10574 1.11520 1.11635 1.12449 1.13288 1.14256 1.15714 1.16765 1.17401 1.17860 1.19013 1.19711 1.20986 1.22146 1.22284 1.24317 1.25064 1.25950 1.27567 1.27745 1.29098 1.29670 1.30969 1.31800 1.32556 1.32934 1.33089 1.34285 1.34912 1.35606 1.36471 1.37566 1.38448 1.39659 1.40726 1.41104 1.41764 1.43507 1.45011 1.45949 1.47826 1.47956 1.50635 1.51164 1.51953 1.53279 1.55098 1.55604 1.56172 1.58060 1.58370 1.59743 1.60913 1.62023 1.64373 1.65034 1.65550 1.67218 1.67642 1.69094 1.70327 1.70797 1.72517 1.73727 1.74631 1.77795 1.80265 1.81096 1.82746 1.83232 1.86193 1.88898 1.90465 1.92450 1.97172 1.98255 2.00065 2.02746 2.03801 2.07898 2.09602 2.17149 2.18969 2.23475 2.25161 2.26129 2.26437 2.29629 2.31338 2.33520 2.38764 2.38967 2.41160 2.53357 2.54235 2.60098 2.67036 2.67753 2.68704 2.72163 2.75408 2.75709 2.77160 2.78364 2.81339 2.81951 2.83184 2.85028 2.87812 2.91498 2.94908 2.96807 2.99569 3.01118 3.03152 3.12474 3.13967 3.15359 3.17769 3.19624 3.21317 3.22980 3.25145 3.25299 3.28576 3.29059 3.31111 3.32802 3.35228 3.35638 3.36281 3.38418 3.40410 3.41338 3.41883 3.44348 3.45693 3.46346 3.46780 3.48575 3.49371 3.50670 3.52255 3.54259 3.54831 3.55350 3.56328 3.60456 3.63196 3.64627 3.73687 3.75853 3.77247 3.80038 3.82287 3.88282 3.94935 3.97721 4.01870 4.02855 4.03642 4.05590 4.07861 4.08798 4.10791 4.11973 4.15899 4.17005 4.19134 4.19583 4.22120 4.22586 4.25253 4.29962 4.30598 4.33525 4.34754 4.37537 4.40732 4.45911 4.61809 4.62206 4.63233 4.64077 4.64938 4.65709 4.67134 4.67441 4.68693 4.69551 4.70298 4.72596 4.73998 4.74695 4.79466 4.80227 4.82649 4.84218 4.85149 4.87362 4.88097 4.89283 4.91161 4.91811 4.95088 4.96892 4.97640 4.99660 5.02199 5.03041 5.04246 5.06441 5.07043 5.08663 5.09482 5.10574 5.11734 5.14475 5.16723 5.17610 5.18704 5.20422 5.22980 5.25720 5.27280 5.27995 5.28957 5.29723 5.30663 5.32815 5.34665 5.34856 5.36220 5.37665 5.38009 5.38793 5.41790 5.42801 5.44232 5.45639 5.46174 5.47108 5.48909 5.49667 5.53696 5.55419 5.55974 5.57524 5.58658 5.60156 5.60308 5.60685 5.63347 5.64731 5.65515 5.66821 5.68895 5.71263 5.75444 5.75797 5.76519 5.78893 5.80011 5.84731 5.86883 5.88082 5.92428 5.95234 5.96212 6.09765 6.39900 6.43933 6.46951 6.50272 6.53171 6.58868 6.65085 6.65490 6.65855 6.68160 6.69118 6.71472 6.72772 6.74567 6.74608 6.78842 6.81221 6.85961 6.86913 6.91755 6.93806 6.95025 6.95963 6.98496 6.99185 6.99699 7.00879 7.01669 7.04554 7.06265 7.07679 7.09691 7.12607 7.13808 7.18247 7.21796 7.33245 7.37546 7.38642 7.42989 7.44866 7.65547 8.04054 8.06699 14.36559 14.37470 14.38491 14.38936 14.39229 14.40705 14.40814 14.41712 14.42944 14.43657 14.43805 14.44180 14.44669 14.45302 14.45597 14.46702 14.47100 14.48639 14.49799 14.50967 14.54449 14.65835 14.66583 14.67302 14.67518 14.67884 14.70114 14.85002 14.88194 14.97192 15.04177 15.05524 15.06430 15.06980 15.07751 16.00069 19.33852 19.35565 19.36120 19.36431 19.38598 19.39140 19.39997 19.43306 19.45980 19.47391 19.52196 19.56672 19.58234 19.63139 19.64040 50.00282 50.00872 50.01897 50.03571 50.05723 50.08475 50.16939 66.97810 67.06406 67.06736 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.948250 0.623030 0.634719 0.517976 -0.793796 0.478082 -1.020784 0.703059 0.295750 0.305778 -0.806442 0.292432 -0.657211 0.339129 0.306974 -0.898276 0.464491 0.429460 -0.722421 0.410400 0.287837 1.181251 -0.477051 -0.468555 -0.477581 -0.00000 5.5111 1.1915 1.6436 5.8731 -78.6379 -73.4318 -60.2786 -4.6862 -12.6867 -8.6554 -7.8551 -2.6491 10.5042 -4.6862 -12.6867 -8.6554 50.3267 -35.7284 -35.6944 13.0136 41.2666 8.9143 -10.1271 9.6895 31.4254 -17.0785 -1699.2636 -1020.2580 -513.1249 53.5125 -75.8404 -64.2823 -7.9978 -50.9916 -41.2763 -484.5816 -418.8776 -210.1506 -21.5139 -52.4179 15.8442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1154858 RMSD=2.481e-09 Dipole=2.0690827,0.8778986,0.5359406 Quadrupole=-5.0162098,4.8867505,0.1294593,-12.7921172,0.112342,1.9553029 PG=C01 [X(B1F3H14O7)] 0 0.5367405271 1.9525280824 0.0093719361 0 0.9874801775 1.7843027825 0.9132615926 0 1.0366793808 1.3976045006 -0.711492164 0 2.2535047752 0.7184104745 2.1535963259 0 3.1518164961 -0.7240788138 1.8566111932 0 2.6553272582 -1.1387314308 1.1180361238 0 -1.8592183135 1.0088173826 0.1060207057 0 -0.4143511857 1.5869628961 0.0594010644 0 4.0166615352 -0.5020155271 1.4894411868 0 -2.2990077201 1.3896451325 0.8759463701 0 1.7205707558 1.5473463619 2.2514582384 0 1.0846043421 1.3670405882 2.9557925074 0 1.5564091739 -1.7083276311 -0.1731090488 0 0.642122272 -1.5920282249 0.1450578286 0 1.6178192136 -2.6206950779 -0.4830086388 0 1.7000751068 0.5481218851 -1.755465575 0 0.996326518 0.449456585 -2.4371448237 0 1.7377518475 -0.3240242576 -1.305774211 0 -0.4789785519 0.2413458733 -3.4172517484 0 -1.0510099447 -0.0775541791 -2.6977420534 0 -0.8394237502 1.1036254788 -3.6598925422 0 -1.9748227397 -0.4336730801 0.0876222209 0 -1.8363931763 -0.8872314191 -1.256237726 0 -0.9280145091 -1.0561469612 0.8517825102 0 -3.2094307221 -0.8712687896 0.6055411219