Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF114 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8119,.573,.1387;-.2825,.8478,.9515;.9755,1.5913,-.8033;1.9606,.4382,.9073;.6086,-.7085,-.6158;.505,-1.5568,-.0275;-.1601,-.7161,-1.3196;-2.4921,1.7664,-1.2196;-.6524,2.8596,-1.3425;1.9734,-2.347,3.4243;-1.2614,-.7595,-2.2797;-1.6427,-1.6441,-2.2387;.368,-2.7734,.7964;-.4522,-2.6837,1.295;-1.9444,-.1599,-1.8757;1.0879,-2.7128,1.4725;-1.537,3.2255,-1.462;-1.6804,3.7544,-.6702;-2.9456,.9075,-1.0715;-2.755,.7004,-.1507;2.3736,-2.4421,2.5534;2.6223,-1.5433,2.3102; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237509/Gau-16890.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237509/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF1 #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 6Agua-BF3 CONF114 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 19 21 18 20 22 1.3906 1.3969 1.3888 1.5009 1.0375 1.0422 1.4757 1.4617 1.7607 0.9825 0.9646 0.9632 0.9642 0.9946 0.964 0.9894 1.6699 1.7014 0.9629 0.9628 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 16 22 22 110.0158 110.2803 110.8524 110.3118 107.4176 107.9017 115.253 116.4603 107.6558 107.2967 103.4565 105.3226 106.9203 105.2782 105.0735 99.5597 105.1383 104.066 102.0886 103.9355 101.794 106.0322 104.0813 100.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 15 16 6 7 8 15 16 13 11 19 19 21 13 11 19 19 21 12 9 1 1 1 12 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1582 174.8 173.0725 173.7818 179.2208 181.5105 181.3542 179.8706 181.7567 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 20 -61.7342 65.8087 178.0425 -54.4146 59.1178 -173.3392 -143.4194 -32.68 -12.84 97.8994 65.8995 -45.6274 -66.2171 -177.7441 71.6873 -34.7325 -176.7015 76.8788 115.5884 8.0538 3.9621 -103.5725 -39.5123 64.9092 -146.5172 -42.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 660.5341651604 22 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= 292 RedAO= T EigKep= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00180 0.00238 0.00437 0.00634 0.00750 0.01066 0.01397 0.01484 0.01879 0.02348 0.02507 0.02614 0.02877 0.03300 0.03451 0.04231 0.04754 0.05040 0.05807 0.06080 0.06340 0.06726 0.07335 0.07571 0.08264 0.08891 0.10052 0.10239 0.11401 0.11574 0.12102 0.12474 0.13011 0.14250 0.15352 0.16116 0.16415 0.17372 0.24849 0.25430 0.27165 0.32631 0.39217 0.41481 0.45278 0.47351 0.47395 0.49300 0.49812 0.50971 0.54616 0.54671 0.54763 0.54929 0.54964 0.55774 0.59436 0.87009 1.69654 -7.76531324e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64288 2.66286 2.65939 2.82699 1.93584 1.95150 2.91785 2.84816 3.35998 1.86012 1.83600 1.82479 1.82539 1.87391 1.82580 1.86449 3.25007 3.33962 1.82483 1.82448 1.83533 1.92306 1.92426 1.93665 1.92056 1.87478 1.88357 2.00492 2.00095 1.90091 1.93648 1.86766 1.84935 1.91550 1.78746 1.84257 1.74762 1.94646 1.83279 1.78913 1.83163 1.86235 1.95363 1.83406 1.66614 3.18387 3.11671 3.07020 3.05842 2.92784 3.11575 3.12427 3.25059 3.08713 3.23927 -1.13516 1.08641 3.04505 -1.01656 0.97485 -3.08676 -2.48552 -0.47092 -0.20533 1.80926 1.53304 -0.41901 -0.75593 -2.70797 1.05395 -0.85326 3.12759 1.22037 1.90826 0.03928 -0.06419 -1.93317 -0.67675 1.24862 -2.60754 -0.68217 0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00008 0.00005 -0.00003 0.00002 -0.00007 -0.00004 0.00032 -0.00004 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00040 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00007 -0.00005 -0.00001 -0.00013 -0.00001 -0.00002 -0.00015 0.00017 0.00003 -0.00002 0.00029 0.00005 0.00013 0.00074 0.00003 0.00021 -0.00007 -0.00031 -0.00012 -0.00000 0.00020 0.00005 -0.00010 -0.00021 -0.00029 -0.00012 -0.00013 -0.00025 -0.00011 -0.00011 -0.00033 -0.00009 -0.00024 -0.00003 -0.00018 -0.00008 -0.00023 -0.00007 0.00005 -0.00016 -0.00004 -0.00043 -0.00063 -0.00035 -0.00055 0.00013 0.00026 0.00006 0.00019 0.00015 0.00011 0.00010 0.00006 0.00033 0.00001 0.00004 -0.00028 -0.00000 0.00004 0.00011 -0.00010 0.00003 0.00006 -0.00012 -0.00017 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.00023 -0.00003 -0.00000 0.00001 0.00002 0.00000 -0.00003 0.00006 -0.00007 0.00005 -0.00002 -0.00011 0.00012 -0.00007 0.00002 -0.00014 -0.00001 0.00003 0.00015 0.00004 0.00012 -0.00012 0.00005 -0.00009 -0.00007 0.00006 -0.00005 0.00002 -0.00002 -0.00010 -0.00004 -0.00007 0.00016 -0.00014 0.00008 -0.00008 0.00006 0.00010 0.00002 -0.00005 -0.00014 -0.00012 -0.00021 -0.00006 -0.00015 0.00014 0.00008 0.00006 0.00001 0.00014 0.00001 0.00019 0.00006 0.00011 0.00018 0.00005 0.00012 0.00024 0.00025 0.00016 0.00017 -0.00015 -0.00016 -0.00023 -0.00023 0.00003 0.00003 0.00003 -0.00005 0.00000 0.00009 -0.00019 -0.00021 0.00036 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00017 -0.00003 -0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00023 0.00011 -0.00009 -0.00012 0.00004 0.00002 0.00001 0.00043 0.00010 0.00025 0.00062 0.00008 0.00013 -0.00013 -0.00025 -0.00017 0.00002 0.00019 -0.00004 -0.00015 -0.00028 -0.00012 -0.00026 -0.00005 -0.00032 -0.00005 -0.00000 -0.00031 -0.00014 -0.00038 -0.00014 -0.00039 -0.00013 -0.00038 0.00008 0.00014 -0.00010 -0.00004 -0.00028 -0.00062 -0.00016 -0.00050 0.00025 0.00044 0.00012 0.00031 0.00039 0.00036 0.00026 0.00022 0.00018 -0.00015 -0.00019 -0.00052 2.64291 2.66288 2.65941 2.82693 1.93585 1.95159 2.91766 2.84795 3.36033 1.86008 1.83599 1.82480 1.82540 1.87390 1.82579 1.86447 3.25024 3.33959 1.82482 1.82450 1.83534 1.92307 1.92428 1.93664 1.92056 1.87478 1.88354 2.00468 2.00106 1.90081 1.93636 1.86770 1.84937 1.91551 1.78790 1.84267 1.74786 1.94708 1.83286 1.78926 1.83149 1.86209 1.95345 1.83408 1.66633 3.18383 3.11656 3.06992 3.05830 2.92758 3.11569 3.12395 3.25054 3.08713 3.23897 -1.13530 1.08603 3.04491 -1.01695 0.97472 -3.08713 -2.48544 -0.47078 -0.20543 1.80923 1.53275 -0.41963 -0.75609 -2.70847 1.05420 -0.85282 3.12770 1.22068 1.90865 0.03963 -0.06393 -1.93295 -0.67657 1.24847 -2.60772 -0.68269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001715 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.835335e-08 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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 19 21 18 20 22 1.3985 1.4091 1.4073 1.496 1.0244 1.0327 1.5441 1.5072 1.778 0.9843 0.9716 0.9656 0.966 0.9916 0.9662 0.9866 1.7199 1.7673 0.9657 0.9655 0.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 16 22 22 110.1831 110.2517 110.962 110.0398 107.417 107.9205 114.8732 114.6458 108.9139 110.9522 107.0092 105.96 109.7499 102.4141 105.5714 100.1311 111.5241 105.011 102.5095 104.9444 106.7046 111.9345 105.084 95.4629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 8 15 16 6 7 8 15 13 11 19 19 21 13 11 19 19 12 9 1 1 1 12 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.4224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5742 175.9094 175.2344 167.753 178.5192 179.0073 186.2451 176.8796 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 -65.0401 62.2469 174.4685 -58.2446 55.855 -176.858 -142.4098 -26.9818 -11.7647 103.6632 87.8364 -24.0073 -43.3113 -155.1551 60.3871 -48.8883 179.1976 69.9222 109.3351 2.2505 -3.6779 -110.7625 -38.7748 71.5407 -149.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203542820 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8119,.573,.1387;-.2825,.8478,.9515;.9755,1.5913,-.8033;1.9606,.4382,.9073;.6086,-.7085,-.6158;.505,-1.5568,-.0275;-.1601,-.7161,-1.3196;-2.4921,1.7664,-1.2196;-.6524,2.8596,-1.3425;1.9734,-2.347,3.4243;-1.2614,-.7595,-2.2797;-1.6427,-1.6441,-2.2387;.368,-2.7733,.7964;-.4522,-2.6837,1.295;-1.9444,-.1599,-1.8757;1.0879,-2.7128,1.4725;-1.5369,3.2255,-1.462;-1.6804,3.7544,-.6702;-2.9456,.9075,-1.0715;-2.755,.7004,-.1507;2.3736,-2.4421,2.5534;2.6223,-1.5433,2.3102; 0.000000 1.390633 0.000000 1.396856 2.283601 0.000000 1.388772 2.280649 2.286197 0.000000 1.500867 2.381672 2.336433 2.337240 0.000000 2.158157 2.713051 3.276268 2.640574 1.037507 0.000000 2.175499 2.760174 2.623006 3.284633 1.042219 1.678856 0.000000 3.766311 3.231057 3.496836 5.110240 4.012921 4.631086 3.407471 0.000000 3.093026 3.073579 2.132912 4.213467 3.853512 4.751162 3.609512 2.143514 0.000000 4.546508 4.627139 5.863370 3.753971 4.568355 3.833514 5.451261 7.643703 7.531688 0.000000 3.452856 3.739264 3.565058 4.687519 2.503586 2.971198 1.461702 3.003055 3.787761 6.746821 0.000000 4.073348 4.270489 4.402645 5.217026 2.928745 3.083758 1.975909 3.659423 4.697594 6.755746 0.964162 0.000000 3.439108 3.682368 4.688149 3.586422 2.513158 1.475703 2.998146 5.731821 6.111207 3.108819 4.021586 3.811873 0.000000 3.679765 3.552196 4.971614 3.964583 2.945788 1.983706 3.285231 5.503386 6.142048 3.245171 4.139484 3.871020 0.964014 0.000000 3.491653 3.430783 3.569669 4.832396 2.899300 3.371420 1.949976 2.107360 3.327328 6.944229 0.994593 1.557445 4.395175 4.318447 0.000000 3.556875 3.850596 4.870042 3.318043 2.933905 1.981432 3.652381 6.334544 6.481095 2.174316 4.838714 4.729813 0.989398 1.550584 5.188650 0.000000 3.887788 3.612776 3.068645 5.061224 4.560191 5.394200 4.177550 1.760679 0.964641 8.200675 4.077310 4.932262 6.686963 6.610286 3.434820 7.124887 0.000000 4.121525 3.610034 3.427844 5.171358 5.015911 5.779055 4.766346 2.216482 1.519645 8.206211 4.810503 5.621847 6.997021 6.842449 4.104205 7.353825 0.962949 0.000000 3.961653 3.344838 3.989272 5.311006 3.930789 4.366816 3.233687 0.982490 3.023723 7.416206 2.659917 3.093649 5.293182 4.971277 1.669880 5.987249 2.740399 3.141082 0.000000 3.580821 2.711024 3.890497 4.839945 3.676252 3.967073 3.179061 1.532301 3.240890 6.665204 2.982407 3.330737 4.766274 4.341081 2.091119 5.390035 3.095001 3.278906 0.962823 0.000000 4.166630 4.521567 5.430581 3.343065 4.020536 3.307084 4.939533 7.458023 7.241796 0.963176 6.277209 6.303342 2.686835 3.102802 6.593222 1.701402 7.971063 8.076095 7.256283 6.594720 0.000000 3.531542 4.000146 4.715084 2.516363 3.648722 3.154017 4.647682 7.040601 6.591800 1.519258 6.063329 6.236376 2.980914 3.432692 6.347409 2.103225 7.366828 7.447243 6.960104 6.324958 0.963721 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2193,-.9096,-.2303;.1593,-.7519,1.0985;.8226,-1.4881,-.959;-1.3614,-1.6952,-.3154;-.5247,.4182,-.8599;-1.3094,.9425,-.4288;.2757,1.0773,-.9653;3.1341,.4702,.7874;2.8392,-1.3682,-.2747;-4.4435,-.3552,1.3571;1.3769,2.0315,-1.0815;1.0122,2.9104,-.9257;-2.4311,1.6939,.1669;-2.1636,1.9352,1.0611;1.9385,1.8349,-.2846;-3.1556,1.0305,.2853;3.6396,-1.1098,.1976;3.6464,-1.6781,.975;2.7715,1.3371,1.0744;2.0529,1.102,1.6705;-4.2807,-.2391,.4149;-3.7262,-.991,.1784; 1.2296562 0.5041896 0.4201168 -24.64797 -24.64547 -24.64383 -19.15207 -19.14235 -19.13781 -19.13708 -19.13595 -19.12733 -6.86105 -1.20743 -1.16219 -1.15989 -1.05716 -1.03742 -1.03217 -1.02527 -1.01709 -1.00831 -0.58872 -0.57444 -0.54801 -0.54433 -0.54105 -0.53985 -0.53466 -0.53138 -0.50871 -0.49970 -0.44229 -0.42759 -0.42625 -0.42078 -0.41496 -0.40814 -0.40643 -0.40238 -0.39127 -0.38718 -0.37249 -0.36416 -0.33853 -0.33470 -0.33334 -0.33162 -0.32609 -0.00684 0.01177 0.02485 0.03402 0.06492 0.07106 0.08306 0.10112 0.10712 0.11769 0.12451 0.13246 0.14423 0.14782 0.15234 0.15695 0.15873 0.16593 0.16876 0.17477 0.17930 0.18620 0.20270 0.20656 0.21592 0.22285 0.22594 0.23088 0.24162 0.24702 0.25800 0.26371 0.26991 0.27583 0.27966 0.28488 0.28779 0.29585 0.30179 0.30871 0.31565 0.32738 0.33258 0.34171 0.35116 0.36928 0.37739 0.38593 0.40060 0.41471 0.43169 0.44850 0.47046 0.48646 0.49396 0.50060 0.51573 0.52500 0.52833 0.53137 0.54787 0.56264 0.56756 0.57642 0.58691 0.60168 0.62291 0.63678 0.66238 0.67443 0.69476 0.76665 0.91974 0.93157 0.94745 0.95954 0.96261 0.97858 0.98027 0.98448 0.98807 1.01005 1.01607 1.02002 1.03958 1.04857 1.07068 1.08192 1.08628 1.10257 1.12184 1.16138 1.21235 1.22265 1.24606 1.26919 1.28438 1.29238 1.29798 1.32193 1.33393 1.33914 1.35102 1.35679 1.36975 1.38264 1.38620 1.39205 1.40236 1.41006 1.42955 1.43210 1.45518 1.46539 1.47330 1.49470 1.51175 1.53430 1.54434 1.58720 1.59471 1.60953 1.62008 1.64402 1.65688 1.66762 1.69562 1.71991 1.73046 1.75451 1.78991 1.83055 1.85582 1.96586 1.97744 2.00241 2.00871 2.01247 2.02653 2.02909 2.05157 2.10663 2.12554 2.14044 2.28243 2.30563 2.31440 2.34708 2.35385 2.36855 2.41071 2.45481 2.60700 2.62634 2.63615 2.64326 2.66488 2.68876 2.71310 2.75165 2.77276 2.82522 2.85450 2.90053 3.07884 3.08570 3.09423 3.10040 3.11462 3.13856 3.15547 3.16023 3.17515 3.19904 3.23109 3.27283 3.29594 3.29975 3.32006 3.32500 3.34516 3.46752 3.59044 3.63991 3.67974 3.68139 3.72383 3.77648 3.79900 3.80124 3.80593 3.81059 3.83464 3.83561 3.87916 3.88380 3.90125 3.90664 3.91493 3.92122 3.93166 3.96910 3.97750 4.10175 4.26109 4.27830 4.39843 4.64674 4.66440 4.97079 4.99586 4.99754 5.00267 5.01408 5.10266 5.34949 5.37940 5.38347 5.38687 5.41758 5.59486 5.59751 5.61486 5.65865 5.66191 5.67991 5.82539 6.30201 6.31288 6.35745 6.39015 6.41323 6.45253 6.46305 6.58472 6.62785 14.56780 49.86879 49.87689 49.88995 49.91841 49.93662 49.96519 66.82945 66.83664 66.84552 1-A. -3.4957 3.0895 6.3169 7.8530 -67.9901 -57.5228 -59.6671 -4.8516 -7.0909 -1.7511 -6.2634 4.2039 2.0596 -4.8516 -7.0909 -1.7511 -60.3456 19.8013 22.2177 5.7849 -47.0483 64.6665 -19.6694 -1.6095 10.9403 -17.1366 -2390.1067 -607.8732 -260.4732 -10.9045 -151.2245 -10.4950 -26.1155 -16.0623 11.4539 -470.3060 -304.0158 -156.3789 -53.0003 -10.3595 -30.9778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; 0.000000 1.398550 0.000000 1.409123 2.302489 0.000000 1.407287 2.301942 2.307629 0.000000 1.495977 2.385551 2.342122 2.348185 0.000000 2.139277 2.726939 3.267272 2.613176 1.024403 0.000000 2.143093 2.708327 2.622091 3.278975 1.032690 1.673821 0.000000 3.786700 3.270892 3.432970 5.132352 4.114847 4.799724 3.510211 0.000000 2.864307 2.904244 1.865880 3.949056 3.709152 4.615113 3.534188 2.170956 0.000000 4.139776 4.039473 5.450496 3.346608 4.441325 3.821912 5.287169 7.242479 6.760554 0.000000 3.431941 3.677772 3.540133 4.706013 2.539590 3.045278 1.507181 3.046047 3.768823 6.631233 0.000000 4.110795 4.257127 4.417185 5.306077 3.031797 3.251460 2.060552 3.718541 4.688415 6.820791 0.965957 0.000000 3.465590 3.758056 4.731698 3.540301 2.567735 1.544058 3.083831 6.052926 6.062714 3.261085 4.220418 4.124327 0.000000 3.877957 3.841810 5.166300 4.135482 3.047855 2.079861 3.343874 5.943625 6.268063 3.489893 4.247521 4.014892 0.966172 0.000000 3.501639 3.410827 3.543685 4.874842 2.982297 3.514410 2.032072 2.158753 3.331579 6.763423 0.991629 1.563063 4.682738 4.582931 0.000000 3.443354 3.691767 4.790977 3.169127 2.931796 2.003145 3.654235 6.408715 6.207827 2.308801 4.932773 4.953731 0.986647 1.555233 5.305841 0.000000 3.730092 3.538238 2.825493 4.867351 4.474387 5.347917 4.139684 1.778023 0.971572 7.516174 4.058368 4.931549 6.763314 6.868292 3.443524 6.960021 0.000000 4.104682 3.706889 3.294760 5.097559 5.066427 5.880792 4.847587 2.313814 1.537024 7.590314 4.883573 5.725145 7.226940 7.299558 4.210221 7.317857 0.965656 0.000000 4.095866 3.494925 4.010274 5.469526 4.143609 4.676706 3.411718 0.984331 3.054479 7.243944 2.708412 3.163210 5.783728 5.547903 1.719863 6.238342 2.757182 3.270709 0.000000 3.968870 3.084403 4.157085 5.257476 4.124692 4.503408 3.538257 1.546351 3.372129 6.653232 3.127240 3.471438 5.449825 5.114515 2.201054 5.823439 3.181579 3.490206 0.965475 0.000000 3.721840 3.938609 5.008551 2.838312 3.860964 3.236806 4.777281 7.101836 6.498389 0.965636 6.193064 6.402206 2.736450 3.213733 6.447239 1.767251 7.317067 7.492070 7.124846 6.643224 0.000000 2.911150 3.238376 4.130003 1.903092 3.311489 2.918385 4.274846 6.430703 5.641317 1.537476 5.730315 6.073908 2.917837 3.461885 5.941153 2.096005 6.487789 6.648216 6.560781 6.135904 0.971216 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,-.7671,-.3052;.0285,-.6741,1.0501;.7532,-1.359,-1.0253;-1.4802,-1.5218,-.4678;-.5413,.5883,-.8921;-1.3497,1.0878,-.5095;.279,1.2154,-.874;3.1713,.2079,.8409;2.4651,-1.5009,-.2968;-3.9713,-.7084,1.6137;1.501,2.0976,-.8671;1.2637,3.0148,-.6788;-2.6126,1.7958,.027;-2.3916,2.3007,.8206;2.0681,1.8016,-.1094;-3.1634,1.0392,.3394;3.3547,-1.3871,.0768;3.4408,-2.0878,.7357;3.0208,1.1287,1.1545;2.441,1.0389,1.9213;-3.889,-.5387,.6667;-3.1174,-1.0559,.3833; 1.2115175 0.5241714 0.4346899 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.37532818e+00 1.21549861e+00 2.48527917e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000384947 -0.005994567 -0.005315026 -0.008291787 0.001153805 0.005381907 -0.001125638 0.007418107 -0.007022378 0.008175048 -0.002601979 0.006417432 0.000304301 -0.001363668 -0.000697496 0.000866674 0.004022843 -0.001715009 0.002570825 0.000628112 0.002814206 0.000466988 0.002115704 -0.000718327 0.005325063 -0.002892349 0.000586401 -0.001060630 -0.000482695 0.003703190 -0.001155295 0.000836987 -0.002527912 -0.000750247 -0.002521307 -0.000933536 -0.000050533 -0.002745959 -0.000045667 -0.002413986 -0.000559234 0.001045440 -0.000304732 0.000300572 -0.000150321 0.000485397 -0.000377739 0.000091440 -0.001901086 0.000041766 -0.002304603 -0.001103317 0.002537876 0.002287084 -0.002012463 -0.000445917 -0.001675183 0.000058813 -0.001121479 0.003728275 0.000794251 -0.001967256 -0.000904690 0.001507303 0.004018376 -0.002045226 0.008291787 0.002969296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588203496176 -783.588204096542 -0.000000600366 -783.588204090582 0.000000005960 -783.588204106906 -0.000000016324 -783.588204107015 -0.000000000109 -783.588204107013 0.000000000002 -783.588204107 6 7.810547142731e+02 -3.186993537843e+03 9.583263821381e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT27109.700S Wed Oct 12 19:05:22 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.950554 -0.399750 -0.447365 -0.426158 -0.939139 0.599936 0.584975 0.418978 0.331464 0.316752 -0.764136 0.327282 -0.766647 0.327142 0.453183 0.459940 -0.640196 0.311382 -0.708725 0.304996 -0.619436 0.324968 -0.00000 -24.65770 -24.65727 -24.64919 -19.16671 -19.13788 -19.13648 -19.13514 -19.13302 -19.12670 -6.87434 -1.21274 -1.17103 -1.16505 -1.06676 -1.03104 -1.02751 -1.02096 -1.01563 -1.00691 -0.59871 -0.58609 -0.55154 -0.54568 -0.54125 -0.53901 -0.53364 -0.53193 -0.50981 -0.50502 -0.44199 -0.43298 -0.43192 -0.42054 -0.41413 -0.40942 -0.40569 -0.40537 -0.39339 -0.38883 -0.38027 -0.37107 -0.33980 -0.33709 -0.32992 -0.32957 -0.32544 -0.00611 0.01465 0.02469 0.03365 0.06658 0.07610 0.08156 0.09934 0.10660 0.12459 0.12969 0.13443 0.14190 0.14869 0.15496 0.16007 0.16214 0.16715 0.16848 0.17299 0.18457 0.18718 0.20054 0.20284 0.21132 0.21879 0.22473 0.23140 0.23946 0.24710 0.25347 0.26271 0.26481 0.27339 0.27400 0.27999 0.29020 0.29381 0.29696 0.30571 0.31153 0.32330 0.33077 0.33947 0.34696 0.36100 0.36672 0.38022 0.39196 0.42297 0.43023 0.44876 0.46700 0.47619 0.49910 0.50279 0.50952 0.51869 0.52264 0.53000 0.54182 0.55364 0.56948 0.58249 0.58834 0.59612 0.62258 0.64133 0.65536 0.67099 0.69138 0.76040 0.91992 0.93704 0.94418 0.95939 0.97131 0.97970 0.98895 0.99348 1.00068 1.00693 1.01622 1.02678 1.04064 1.07275 1.08042 1.08564 1.09475 1.09749 1.11997 1.15388 1.21504 1.23137 1.25152 1.25613 1.27092 1.28013 1.30012 1.31660 1.32091 1.32872 1.34500 1.34824 1.35314 1.37457 1.37940 1.38964 1.39331 1.40643 1.42425 1.43157 1.44187 1.45401 1.46729 1.48106 1.50054 1.52593 1.54251 1.56927 1.58970 1.61447 1.61551 1.62820 1.63723 1.66441 1.68630 1.69872 1.73988 1.76115 1.77432 1.83739 1.85521 1.94767 1.98222 2.00585 2.01250 2.01650 2.02910 2.04434 2.05587 2.08664 2.19521 2.21142 2.27377 2.27796 2.31157 2.34124 2.36834 2.38540 2.39637 2.42802 2.59249 2.59560 2.60035 2.63087 2.63934 2.67875 2.69698 2.73831 2.74224 2.78683 2.82941 2.87212 3.07974 3.08536 3.09078 3.10628 3.11550 3.13673 3.15206 3.15867 3.16661 3.19515 3.22439 3.25407 3.29040 3.29697 3.30867 3.32198 3.33065 3.45222 3.61994 3.66183 3.68782 3.69344 3.72293 3.76416 3.77260 3.79533 3.80164 3.81326 3.82636 3.83602 3.87895 3.88249 3.89557 3.90415 3.90451 3.90758 3.91710 3.95641 3.96168 4.08136 4.23502 4.25289 4.37572 4.64078 4.64869 4.97474 4.99290 4.99775 4.99983 5.01675 5.08248 5.34337 5.36653 5.37869 5.39684 5.41359 5.54123 5.60931 5.63121 5.65128 5.65298 5.67438 5.76909 6.29751 6.32426 6.34890 6.39858 6.42507 6.47010 6.47544 6.56988 6.67549 14.53757 49.86893 49.87590 49.88433 49.90444 49.92578 49.95073 66.81938 66.83333 66.84279 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 B F F F O H H H H H O H O H H H O H O H O H 0.924020 -0.373005 -0.427508 -0.420165 -0.896118 0.597903 0.585302 0.414043 0.340051 0.319895 -0.766524 0.331854 -0.744977 0.326986 0.450945 0.433080 -0.682163 0.321861 -0.709917 0.305221 -0.654187 0.323405 -0.00000 -7.64788390e-01 1.47596945e+00 2.69459003e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9439 3.7515 6.8490 8.0474 -77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303 -15.1627 11.8370 3.3257 -7.0076 -5.4784 -1.2303 -30.0580 27.8406 26.2630 12.9608 -30.5476 57.0994 -17.2245 -1.4541 19.9654 -15.3607 -2427.7260 -545.4031 -249.7521 -84.6436 -110.3611 -24.6243 -11.5859 -14.5092 11.0975 -438.7168 -299.3920 -157.6557 -48.7667 -12.3150 -9.0130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5882041 4.444E-9 1.588E-5 -7.3804651,5.8736635,1.5068016,8.2017561,-4.7399663,3.812569 C01 [X(B1F3H12O6)] -1.973196 -1.443223 2.0119163 -0.000046263 -0.000038168 -0.000014614 -0.000005154 -0.000001203 0.000005268 0.000009194 0.000009473 -0.000009523 0.000040428 -0.000006886 0.000020058 0.000030864 0.000044544 0.000007540 -0.000002409 0.000000766 0.000004395 -0.000037868 -0.000020818 -0.000015229 -0.000012399 -0.000011650 0.000004393 0.000006206 0.000003004 -0.000005319 -0.000009807 -0.000006543 0.000006576 0.000022957 -0.000005966 -0.000005658 0.000000532 -0.000002227 -0.000003345 0.000000273 0.000036137 0.000015730 0.000002481 -0.000006065 -0.000008961 -0.000002913 0.000011362 0.000008376 -0.000002960 -0.000022658 -0.000009604 0.000003321 0.000002290 0.000017033 -0.000004955 0.000006939 -0.000002651 -0.000011150 -0.000000918 -0.000022891 0.000008604 0.000001305 0.000011452 0.000011247 -0.000006085 0.000003251 -0.000000228 0.000013365 -0.000006276 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF114 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; Optimization 6Agua-BF3 CONF114 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF114/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 19 21 18 20 22 1.3985 1.4091 1.4073 1.496 1.0244 1.0327 1.5441 1.5072 1.778 0.9843 0.9716 0.9656 0.966 0.9916 0.9662 0.9866 1.7199 1.7673 0.9657 0.9655 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 16 22 22 110.1831 110.2517 110.962 110.0398 107.417 107.9205 114.8732 114.6458 108.9139 110.9522 107.0092 105.96 109.7499 102.4141 105.5714 100.1311 111.5241 105.011 102.5095 104.9444 106.7046 111.9345 105.084 95.4629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 15 16 6 7 8 15 16 13 11 19 19 21 13 11 19 19 21 12 9 1 1 1 12 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.4224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5742 175.9094 175.2344 167.753 178.5192 179.0073 186.2451 176.8796 185.5966 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 20 -65.0401 62.2469 174.4685 -58.2446 55.855 -176.858 -142.4098 -26.9818 -11.7647 103.6632 87.8364 -24.0073 -43.3113 -155.1551 60.3871 -48.8883 179.1976 69.9222 109.3351 2.2505 -3.6779 -110.7625 -38.7748 71.5407 -149.4009 -39.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00064 0.00148 0.00295 0.00401 0.00555 0.00670 0.00785 0.00829 0.00868 0.01035 0.01077 0.01216 0.01251 0.01398 0.01702 0.01977 0.02191 0.02209 0.02285 0.02404 0.02642 0.02962 0.03020 0.03098 0.03757 0.04490 0.04928 0.05186 0.05913 0.06967 0.07346 0.07430 0.08192 0.08878 0.09050 0.09556 0.10887 0.12758 0.14574 0.18202 0.19403 0.27881 0.28357 0.33163 0.34923 0.35637 0.39526 0.43498 0.45288 0.46181 0.49320 0.49617 0.52386 0.52464 0.52529 0.52575 0.52616 0.72305 1.40022 Angle between quadratic step and forces= 72.77 degrees. 1 2 0.00075462 0.00000067 0.00000057 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64288 2.66286 2.65939 2.82699 1.93584 1.95150 2.91785 2.84816 3.35998 1.86012 1.83600 1.82479 1.82539 1.87391 1.82580 1.86449 3.25007 3.33962 1.82483 1.82448 1.83533 1.92306 1.92426 1.93665 1.92056 1.87478 1.88357 2.00492 2.00095 1.90091 1.93648 1.86766 1.84935 1.91550 1.78746 1.84257 1.74762 1.94646 1.83279 1.78913 1.83163 1.86235 1.95363 1.83406 1.66614 3.18387 3.11671 3.07020 3.05842 2.92784 3.11575 3.12427 3.25059 3.08713 3.23927 -1.13516 1.08641 3.04505 -1.01656 0.97485 -3.08676 -2.48552 -0.47092 -0.20533 1.80926 1.53304 -0.41901 -0.75593 -2.70797 1.05395 -0.85326 3.12759 1.22037 1.90826 0.03928 -0.06419 -1.93317 -0.67675 1.24862 -2.60754 -0.68217 0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00025 -0.00029 0.00005 0.00028 -0.00044 -0.00088 0.00067 -0.00005 -0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00006 0.00004 0.00058 -0.00001 0.00003 0.00003 0.00001 -0.00006 0.00010 -0.00010 0.00009 -0.00005 -0.00038 0.00027 -0.00010 0.00017 -0.00010 0.00001 0.00044 0.00085 0.00015 0.00056 0.00112 0.00012 -0.00037 -0.00022 -0.00059 -0.00130 0.00000 -0.00039 -0.00004 -0.00023 -0.00037 -0.00001 -0.00063 0.00003 -0.00035 -0.00016 0.00016 -0.00033 -0.00017 -0.00041 -0.00030 -0.00055 -0.00021 -0.00045 -0.00019 -0.00005 -0.00043 -0.00029 0.00067 -0.00008 0.00074 -0.00000 0.00095 0.00152 0.00106 0.00163 -0.00048 0.00003 -0.00121 -0.00071 -0.00071 -0.00166 -0.00144 -0.00240 0.00002 0.00007 0.00025 -0.00029 0.00005 0.00028 -0.00044 -0.00088 0.00067 -0.00005 -0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00006 0.00004 0.00058 -0.00001 0.00003 0.00003 0.00001 -0.00006 0.00010 -0.00010 0.00009 -0.00005 -0.00038 0.00027 -0.00010 0.00017 -0.00010 0.00001 0.00044 0.00085 0.00015 0.00056 0.00112 0.00012 -0.00037 -0.00022 -0.00059 -0.00130 0.00000 -0.00039 -0.00004 -0.00023 -0.00037 -0.00001 -0.00063 0.00003 -0.00035 -0.00016 0.00016 -0.00033 -0.00017 -0.00041 -0.00030 -0.00055 -0.00021 -0.00045 -0.00019 -0.00005 -0.00043 -0.00029 0.00067 -0.00008 0.00075 -0.00000 0.00095 0.00152 0.00106 0.00163 -0.00048 0.00003 -0.00121 -0.00071 -0.00071 -0.00166 -0.00145 -0.00240 2.64290 2.66293 2.65963 2.82670 1.93589 1.95178 2.91741 2.84728 3.36065 1.86007 1.83600 1.82481 1.82541 1.87395 1.82579 1.86443 3.25011 3.34020 1.82482 1.82451 1.83537 1.92307 1.92420 1.93675 1.92046 1.87487 1.88352 2.00454 2.00121 1.90081 1.93665 1.86756 1.84936 1.91594 1.78831 1.84271 1.74818 1.94759 1.83290 1.78876 1.83141 1.86176 1.95232 1.83407 1.66575 3.18383 3.11648 3.06983 3.05841 2.92721 3.11578 3.12391 3.25043 3.08729 3.23894 -1.13533 1.08600 3.04475 -1.01710 0.97465 -3.08721 -2.48571 -0.47097 -0.20576 1.80898 1.53371 -0.41908 -0.75518 -2.70797 1.05491 -0.85174 3.12865 1.22200 1.90778 0.03930 -0.06540 -1.93388 -0.67746 1.24696 -2.60898 -0.68457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.002932 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.014590e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.0340022799 22 22 22 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) -0.0204891711 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.398550 0.000000 1.409123 2.302489 0.000000 1.407287 2.301942 2.307629 0.000000 1.495977 2.385551 2.342122 2.348185 0.000000 2.139277 2.726939 3.267272 2.613176 1.024403 0.000000 2.143093 2.708327 2.622091 3.278975 1.032690 1.673821 0.000000 3.786700 3.270892 3.432970 5.132352 4.114847 4.799724 3.510211 0.000000 2.864307 2.904244 1.865880 3.949056 3.709152 4.615113 3.534188 2.170956 0.000000 4.139776 4.039473 5.450496 3.346608 4.441325 3.821912 5.287169 7.242479 6.760554 0.000000 3.431941 3.677772 3.540133 4.706013 2.539590 3.045278 1.507181 3.046047 3.768823 6.631233 0.000000 4.110795 4.257127 4.417185 5.306077 3.031797 3.251460 2.060552 3.718541 4.688415 6.820791 0.965957 0.000000 3.465590 3.758056 4.731698 3.540301 2.567735 1.544058 3.083831 6.052926 6.062714 3.261085 4.220418 4.124327 0.000000 3.877957 3.841810 5.166300 4.135482 3.047855 2.079861 3.343874 5.943625 6.268063 3.489893 4.247521 4.014892 0.966172 0.000000 3.501639 3.410827 3.543685 4.874842 2.982297 3.514410 2.032072 2.158753 3.331579 6.763423 0.991629 1.563063 4.682738 4.582931 0.000000 3.443354 3.691767 4.790977 3.169127 2.931796 2.003145 3.654235 6.408715 6.207827 2.308801 4.932773 4.953731 0.986647 1.555233 5.305841 0.000000 3.730092 3.538238 2.825493 4.867351 4.474387 5.347917 4.139684 1.778023 0.971572 7.516174 4.058368 4.931549 6.763314 6.868292 3.443524 6.960021 0.000000 4.104682 3.706889 3.294760 5.097559 5.066427 5.880792 4.847587 2.313814 1.537024 7.590314 4.883573 5.725145 7.226940 7.299558 4.210221 7.317857 0.965656 0.000000 4.095866 3.494925 4.010274 5.469526 4.143609 4.676706 3.411718 0.984331 3.054479 7.243944 2.708412 3.163210 5.783728 5.547903 1.719863 6.238342 2.757182 3.270709 0.000000 3.968870 3.084403 4.157085 5.257476 4.124692 4.503408 3.538257 1.546351 3.372129 6.653232 3.127240 3.471438 5.449825 5.114515 2.201054 5.823439 3.181579 3.490206 0.965475 0.000000 3.721840 3.938609 5.008551 2.838312 3.860964 3.236806 4.777281 7.101836 6.498389 0.965636 6.193064 6.402206 2.736450 3.213733 6.447239 1.767251 7.317067 7.492070 7.124846 6.643224 0.000000 2.911150 3.238376 4.130003 1.903092 3.311489 2.918385 4.274846 6.430703 5.641317 1.537476 5.730315 6.073908 2.917837 3.461885 5.941153 2.096005 6.487789 6.648216 6.560781 6.135904 0.971216 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,-.7671,-.3052;.0285,-.6741,1.0501;.7532,-1.359,-1.0253;-1.4802,-1.5218,-.4678;-.5413,.5883,-.8921;-1.3497,1.0878,-.5095;.279,1.2154,-.874;3.1713,.2079,.8409;2.4651,-1.5009,-.2968;-3.9713,-.7084,1.6137;1.501,2.0976,-.8671;1.2637,3.0148,-.6788;-2.6126,1.7958,.027;-2.3916,2.3007,.8206;2.0681,1.8016,-.1094;-3.1634,1.0392,.3394;3.3547,-1.3871,.0768;3.4408,-2.0878,.7357;3.0208,1.1287,1.1545;2.441,1.0389,1.9213;-3.889,-.5387,.6667;-3.1174,-1.0559,.3833; 1.2115175 0.5241714 0.4346899 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= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588204107001 -783.588204107 1 7.810547131982e+02 -3.186993545216e+03 9.583263905862e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.04D+01 1.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.95D+00 1.42D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.25D-02 2.47D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.99D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.91D-07 3.39D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.40D-10 1.38D-06. 7 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-13 4.10D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.15D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.305 -0.094 82.119 -0.949 0.337 76.598 78.471 -0.167 77.207 -0.954 0.654 73.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6149.400S Wed Oct 12 19:18:16 2022 -24.65770 -24.65727 -24.64919 -19.16671 -19.13788 -19.13648 -19.13514 -19.13302 -19.12670 -6.87434 -1.21274 -1.17103 -1.16505 -1.06676 -1.03104 -1.02751 -1.02096 -1.01563 -1.00691 -0.59871 -0.58609 -0.55154 -0.54568 -0.54125 -0.53901 -0.53364 -0.53193 -0.50981 -0.50502 -0.44199 -0.43298 -0.43192 -0.42054 -0.41413 -0.40942 -0.40569 -0.40537 -0.39339 -0.38883 -0.38027 -0.37107 -0.33980 -0.33709 -0.32992 -0.32957 -0.32544 -0.00611 0.01465 0.02469 0.03365 0.06658 0.07610 0.08156 0.09934 0.10660 0.12459 0.12969 0.13443 0.14190 0.14869 0.15496 0.16007 0.16214 0.16715 0.16848 0.17299 0.18457 0.18718 0.20054 0.20284 0.21132 0.21879 0.22473 0.23140 0.23946 0.24710 0.25347 0.26271 0.26481 0.27339 0.27400 0.27999 0.29020 0.29381 0.29696 0.30571 0.31153 0.32330 0.33077 0.33947 0.34696 0.36100 0.36672 0.38022 0.39196 0.42297 0.43023 0.44876 0.46700 0.47619 0.49910 0.50279 0.50952 0.51869 0.52264 0.53000 0.54182 0.55364 0.56948 0.58249 0.58834 0.59612 0.62258 0.64133 0.65536 0.67099 0.69138 0.76040 0.91992 0.93704 0.94418 0.95939 0.97131 0.97970 0.98895 0.99348 1.00068 1.00693 1.01622 1.02678 1.04064 1.07275 1.08042 1.08564 1.09475 1.09749 1.11997 1.15388 1.21504 1.23137 1.25152 1.25613 1.27092 1.28013 1.30012 1.31660 1.32091 1.32872 1.34500 1.34824 1.35314 1.37457 1.37940 1.38964 1.39331 1.40643 1.42425 1.43157 1.44187 1.45401 1.46729 1.48106 1.50054 1.52593 1.54251 1.56927 1.58970 1.61447 1.61551 1.62820 1.63723 1.66441 1.68630 1.69872 1.73988 1.76115 1.77432 1.83739 1.85521 1.94767 1.98222 2.00585 2.01250 2.01650 2.02910 2.04434 2.05587 2.08664 2.19521 2.21142 2.27377 2.27796 2.31157 2.34124 2.36834 2.38540 2.39637 2.42802 2.59249 2.59560 2.60035 2.63087 2.63934 2.67875 2.69698 2.73831 2.74224 2.78683 2.82941 2.87212 3.07974 3.08536 3.09078 3.10628 3.11550 3.13673 3.15206 3.15867 3.16661 3.19515 3.22439 3.25407 3.29040 3.29697 3.30867 3.32198 3.33065 3.45222 3.61994 3.66183 3.68782 3.69344 3.72293 3.76416 3.77260 3.79533 3.80164 3.81326 3.82636 3.83602 3.87895 3.88249 3.89557 3.90415 3.90451 3.90758 3.91710 3.95641 3.96168 4.08136 4.23502 4.25289 4.37572 4.64078 4.64869 4.97474 4.99290 4.99775 4.99983 5.01675 5.08248 5.34337 5.36653 5.37869 5.39684 5.41359 5.54123 5.60931 5.63121 5.65128 5.65298 5.67438 5.76909 6.29751 6.32426 6.34890 6.39858 6.42507 6.47010 6.47544 6.56988 6.67550 14.53757 49.86893 49.87590 49.88433 49.90444 49.92578 49.95073 66.81938 66.83333 66.84279 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 B F F F O H H H H H O H O H H H O H O H O H 0.924020 -0.373005 -0.427508 -0.420165 -0.896118 0.597903 0.585302 0.414043 0.340051 0.319895 -0.766524 0.331854 -0.744977 0.326986 0.450945 0.433080 -0.682163 0.321861 -0.709917 0.305221 -0.654187 0.323405 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.924020 -0.373005 -0.427508 -0.420165 0.287086 0.016275 0.015089 -0.020252 0.009347 -0.010888 0.00000 -7.64788324e-01 1.47596946e+00 2.69459013e+00 8.43052319e+01 -9.41555510e-02 8.21191213e+01 -9.49202785e-01 3.37369027e-01 7.65981130e+01 0.0008 0.0011 0.0013 5.8419 9.2132 17.8249 25.1921 29.5510 39.5157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1897 25.7879 39.1472 55.2518 64.2709 76.1100 87.9215 106.2364 128.4739 160.1811 200.9389 212.6454 214.7438 225.7079 230.9006 248.5363 271.7361 274.7937 293.1318 308.0908 349.3277 353.8332 380.1124 394.8268 425.2813 471.0872 488.8614 490.6409 504.2758 513.1386 516.0952 567.8263 742.7504 803.1901 815.1844 843.2219 937.4702 980.1567 995.0302 1020.3146 1122.2386 1341.9016 1600.8938 1602.8578 1619.3900 1624.7425 1638.0176 1746.4752 2484.4916 2690.0253 3260.2602 3370.3019 3411.2246 3691.8843 3702.0879 3817.9452 3819.9585 3826.1668 3830.0004 3833.4389 5.3909 5.3148 5.4602 8.8617 7.6715 5.3395 7.3226 8.0538 6.0632 6.7996 6.0274 1.4930 2.1794 1.3247 2.9126 6.5956 3.2633 1.4368 1.0945 1.0848 2.9288 1.5095 3.3077 1.3233 1.0983 1.3606 1.7220 1.8071 2.3647 1.9864 2.5109 1.2763 10.7383 1.0409 1.0739 1.0579 9.2992 1.0840 4.5783 8.5878 1.1721 1.1182 1.0799 1.0774 1.0730 1.0704 1.0680 1.0580 1.1227 1.0611 1.0673 1.0652 1.0646 1.0549 1.0541 1.0664 1.0661 1.0670 1.0730 1.0739 0.0019 0.0021 0.0049 0.0159 0.0187 0.0182 0.0334 0.0536 0.0590 0.1028 0.1434 0.0398 0.0592 0.0398 0.0915 0.2400 0.1420 0.0639 0.0554 0.0607 0.2106 0.1113 0.2816 0.1215 0.1170 0.1779 0.2425 0.2563 0.3543 0.3082 0.3940 0.2425 3.4904 0.3956 0.4205 0.4432 4.8152 0.6136 2.6707 5.2674 0.8697 1.1864 1.6307 1.6309 1.6579 1.6649 1.6883 1.9013 4.0831 4.5239 6.6843 7.1290 7.2988 8.4717 8.5122 9.1590 9.1654 9.2029 9.2736 9.2979 5.6482 1.0942 12.3690 7.6226 9.4807 8.8767 9.8423 0.4804 1.7037 42.7580 108.5543 13.3428 147.2711 66.5902 112.4618 26.8370 19.2427 81.0246 69.3502 108.2628 92.2426 124.2804 269.7187 186.4743 66.4423 203.8507 200.0973 116.7578 62.9596 119.0822 131.5258 419.2205 10.7470 190.0046 170.8797 134.9345 661.4062 282.2858 374.9135 436.9294 562.4504 50.3748 211.0863 117.5676 55.7748 116.5099 96.3828 145.7037 4041.0831 1855.9156 1433.7439 1088.8807 1003.3312 470.8526 276.6583 142.0604 129.9047 147.0105 187.2097 208.4309 -0.01 -0.02 -0.09 -0.05 -0.02 -0.08 0.00 -0.03 -0.06 -0.02 -0.01 -0.12 0.01 -0.02 -0.10 0.00 -0.01 -0.13 0.01 -0.02 -0.05 -0.10 0.00 0.12 -0.02 0.03 0.01 0.50 0.18 0.40 0.01 -0.00 0.04 -0.02 -0.01 0.03 0.01 0.01 -0.14 0.06 0.14 -0.24 -0.05 -0.00 0.09 0.09 0.02 0.02 -0.04 0.04 0.05 -0.04 0.01 0.02 -0.14 -0.01 0.15 -0.20 -0.06 0.10 0.21 0.04 0.35 0.16 0.04 0.20 -0.00 0.01 -0.07 -0.02 -0.04 -0.06 0.02 0.06 -0.08 0.02 -0.01 -0.11 -0.02 0.03 -0.02 0.03 0.03 0.09 -0.01 0.01 -0.08 -0.08 0.04 0.08 -0.08 -0.02 0.17 0.03 -0.18 -0.03 0.02 -0.04 -0.17 0.05 -0.01 -0.25 0.09 0.01 0.28 0.16 -0.11 0.34 0.01 0.01 -0.15 0.09 -0.01 0.20 -0.13 -0.07 0.29 -0.30 0.01 0.40 -0.03 0.10 -0.07 -0.02 0.26 -0.04 0.06 -0.04 -0.00 0.04 -0.03 -0.06 0.02 0.05 -0.02 0.05 0.04 -0.02 0.00 0.07 -0.05 0.02 0.04 0.01 -0.01 0.06 0.00 -0.07 0.01 -0.05 -0.04 0.09 0.07 0.09 -0.09 -0.06 -0.09 -0.11 0.10 0.12 -0.01 0.10 -0.07 0.13 0.15 -0.10 0.09 0.32 -0.15 -0.06 -0.16 -0.22 0.04 -0.21 0.03 0.04 0.03 -0.10 -0.07 -0.09 -0.10 -0.22 0.16 -0.28 -0.13 0.27 0.23 -0.03 -0.17 0.42 0.13 -0.01 0.02 -0.10 0.07 0.04 -0.05 0.06 0.05 -0.12 -0.04 0.30 -0.18 -0.10 -0.12 -0.19 -0.23 -0.04 -0.02 0.15 0.05 -0.09 0.03 0.05 -0.09 0.02 0.03 -0.07 0.06 -0.07 0.16 0.08 -0.17 0.12 -0.03 -0.22 0.19 -0.04 -0.06 0.07 0.12 -0.19 0.03 0.14 0.10 0.02 -0.05 0.12 0.02 -0.05 -0.03 0.12 0.12 0.02 0.07 -0.04 -0.21 0.16 0.06 -0.25 0.16 0.06 0.05 0.18 0.08 0.14 0.25 0.16 -0.10 0.15 -0.04 -0.11 0.08 0.06 0.09 0.10 0.00 0.28 0.18 -0.05 0.00 0.10 -0.13 0.09 0.06 0.21 -0.03 0.07 -0.03 -0.03 0.04 -0.01 -0.03 0.08 -0.08 -0.20 -0.14 0.08 -0.02 -0.07 -0.09 -0.11 -0.07 -0.00 0.06 -0.05 -0.11 0.18 0.00 -0.19 -0.09 -0.05 -0.01 -0.14 -0.03 -0.01 -0.05 -0.08 -0.04 -0.07 -0.07 -0.02 -0.06 -0.13 0.01 -0.17 -0.17 -0.01 -0.29 -0.18 0.13 -0.48 -0.26 -0.03 -0.04 -0.09 -0.00 0.02 -0.05 0.08 -0.04 0.04 -0.00 -0.01 -0.04 -0.00 -0.06 0.06 -0.05 -0.06 0.08 -0.03 -0.00 0.07 0.07 -0.02 0.06 0.05 0.04 0.01 0.05 0.12 0.06 0.14 -0.07 0.18 -0.03 0.02 -0.06 0.08 0.23 -0.23 -0.08 0.45 -0.11 -0.37 -0.15 -0.07 -0.06 -0.27 0.01 -0.07 0.19 -0.11 -0.00 -0.11 -0.10 -0.05 -0.07 0.13 -0.02 -0.06 0.02 -0.13 0.20 0.07 0.13 0.21 0.14 0.14 -0.07 -0.12 0.06 -0.05 -0.07 0.03 -0.03 0.04 -0.09 -0.05 0.32 -0.10 -0.05 -0.13 0.04 -0.06 0.06 0.04 0.01 -0.04 -0.32 0.04 -0.04 -0.23 0.02 -0.05 -0.17 0.08 0.01 0.07 -0.04 0.03 0.03 -0.15 -0.13 0.02 0.02 -0.02 0.13 -0.04 -0.04 0.19 0.15 -0.17 0.14 0.32 -0.33 0.19 0.00 -0.04 0.13 0.12 -0.17 0.10 -0.02 0.04 -0.01 0.04 0.00 -0.06 0.14 0.01 0.09 0.22 0.02 0.15 -0.10 -0.09 0.03 -0.12 -0.12 0.04 0.04 0.02 0.03 -0.02 -0.11 0.06 -0.04 -0.15 0.07 -0.10 0.25 -0.07 0.25 0.07 0.08 0.19 0.04 0.01 0.22 0.08 0.03 -0.12 0.02 -0.12 -0.02 -0.12 0.02 -0.02 -0.02 0.12 0.15 0.29 -0.12 0.03 0.23 -0.00 0.08 -0.21 -0.04 -0.03 -0.16 -0.04 0.12 0.24 -0.12 0.06 -0.20 -0.06 -0.02 -0.03 -0.01 0.02 0.06 0.09 -0.15 0.00 -0.08 -0.31 -0.03 -0.21 -0.15 -0.11 0.09 -0.16 -0.10 0.04 -0.01 0.03 0.08 -0.04 0.05 0.07 -0.05 -0.05 0.08 -0.01 0.02 0.07 0.04 0.01 0.04 0.05 0.05 0.01 0.05 -0.00 0.02 -0.13 -0.02 -0.04 -0.36 0.08 -0.07 0.23 -0.26 -0.19 0.02 0.03 0.01 -0.02 0.02 0.01 0.06 0.04 -0.02 0.04 0.03 -0.01 0.02 0.04 0.01 0.12 -0.01 -0.04 -0.33 0.04 -0.13 -0.28 -0.02 -0.21 -0.01 -0.00 -0.01 0.01 0.04 0.02 0.34 -0.15 -0.16 0.42 -0.04 -0.13 -0.07 0.01 -0.02 0.05 -0.01 -0.05 -0.21 -0.13 -0.08 -0.19 0.15 0.08 -0.02 0.03 0.00 0.00 0.05 -0.00 -0.00 0.02 0.01 0.10 0.05 0.02 0.35 -0.17 0.09 0.07 -0.31 -0.15 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.07 0.11 0.02 -0.08 0.11 0.02 -0.02 -0.01 0.01 -0.01 0.07 0.03 0.32 -0.03 0.12 0.34 0.09 0.24 -0.01 0.03 0.01 -0.03 -0.03 -0.02 0.22 -0.13 -0.10 0.35 0.04 -0.06 -0.05 -0.03 0.01 -0.05 -0.01 0.01 -0.05 0.04 -0.03 -0.02 -0.09 0.04 -0.11 -0.02 0.01 -0.13 0.00 0.04 -0.17 -0.04 -0.07 0.10 0.16 0.25 0.05 0.02 -0.12 -0.09 0.09 -0.05 0.03 0.24 -0.19 -0.03 0.22 -0.20 0.01 -0.12 -0.00 0.02 -0.10 -0.02 -0.00 0.30 -0.18 0.02 -0.14 0.01 0.06 -0.23 -0.08 -0.12 -0.38 -0.21 0.13 0.13 0.28 -0.06 0.11 0.13 0.08 0.09 -0.03 0.03 -0.03 0.05 -0.02 0.02 0.01 0.00 0.00 0.01 -0.03 0.03 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.02 -0.04 0.01 0.04 -0.02 0.00 0.02 0.01 -0.02 -0.04 0.03 0.02 -0.00 0.65 0.55 0.09 -0.01 -0.03 0.02 0.02 -0.02 0.01 0.02 -0.12 0.01 -0.03 -0.27 0.12 -0.00 -0.04 0.01 -0.01 -0.18 -0.17 0.02 0.03 0.02 -0.02 0.08 0.08 -0.01 -0.02 -0.03 -0.00 -0.04 -0.03 0.03 0.06 -0.05 -0.07 0.01 -0.24 0.02 -0.02 0.00 0.02 0.01 -0.00 0.01 -0.05 0.02 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.07 0.00 -0.02 0.03 -0.01 -0.03 -0.01 0.05 0.09 -0.02 -0.03 -0.00 0.72 0.29 0.16 -0.02 0.02 -0.02 -0.07 0.01 -0.03 -0.01 0.17 0.02 -0.01 -0.01 0.14 -0.02 0.04 -0.01 -0.07 0.16 -0.16 -0.01 -0.07 -0.03 0.05 -0.18 -0.16 0.01 0.06 0.05 0.03 0.11 0.07 -0.10 -0.14 0.01 -0.11 0.02 -0.31 -0.01 -0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.03 -0.02 -0.02 0.10 0.03 -0.22 0.04 0.11 -0.12 0.07 0.01 0.02 0.04 0.06 -0.02 0.02 0.05 -0.01 -0.00 0.05 0.00 0.01 0.02 0.01 0.04 0.06 -0.03 -0.01 0.05 -0.01 0.01 0.04 -0.01 -0.44 0.50 0.54 0.05 -0.06 0.03 -0.15 -0.31 -0.14 -0.02 -0.03 0.01 -0.02 -0.01 -0.03 0.02 0.04 0.01 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.07 -0.02 0.04 0.01 0.01 0.03 -0.00 -0.00 0.07 0.02 0.05 0.02 0.23 -0.06 0.08 0.17 -0.31 -0.08 -0.06 -0.01 -0.06 -0.15 0.09 -0.02 -0.09 -0.14 0.04 -0.04 -0.02 0.04 -0.00 -0.04 -0.07 -0.02 0.15 0.04 -0.02 0.01 0.04 -0.16 -0.11 -0.66 0.20 0.37 -0.07 0.18 0.00 0.00 0.06 0.04 0.00 0.01 0.00 0.01 0.00 0.03 -0.08 0.06 0.03 -0.07 -0.06 0.04 -0.07 0.22 -0.09 -0.06 -0.03 0.11 -0.08 0.01 0.05 -0.09 0.11 0.05 -0.06 -0.04 -0.00 0.00 -0.08 0.09 0.11 0.17 -0.12 -0.04 -0.17 0.05 -0.03 -0.01 -0.00 -0.06 -0.04 0.10 0.40 0.02 -0.18 0.46 0.10 -0.25 -0.02 -0.06 -0.03 0.24 0.18 -0.11 0.05 0.04 0.06 -0.05 -0.20 -0.19 -0.00 -0.04 -0.03 0.05 0.07 0.03 -0.09 -0.20 0.04 -0.02 -0.11 0.05 -0.03 -0.05 -0.00 -0.07 0.04 -0.01 -0.05 -0.02 -0.04 0.02 -0.13 0.05 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.05 0.03 -0.12 -0.02 0.12 0.19 0.25 -0.40 -0.04 0.12 0.01 0.24 0.06 0.11 0.27 0.05 0.19 -0.05 0.03 0.02 -0.07 -0.03 0.06 0.18 -0.04 0.13 -0.03 -0.01 -0.04 0.05 -0.00 0.02 -0.36 -0.28 -0.22 -0.11 0.07 -0.13 0.04 0.31 0.01 0.00 0.00 -0.00 0.01 -0.04 0.10 -0.02 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.01 -0.05 0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.02 -0.01 0.03 -0.00 0.13 -0.16 -0.19 -0.44 0.46 -0.01 0.01 0.01 0.07 -0.00 0.06 0.14 0.04 -0.07 0.02 0.00 -0.01 0.02 0.01 -0.01 0.05 0.05 0.10 0.01 0.01 -0.01 -0.03 -0.05 -0.05 0.53 0.29 0.25 -0.03 0.07 -0.01 -0.08 -0.08 -0.07 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.30 0.56 0.06 -0.01 -0.01 -0.01 -0.04 -0.01 0.00 -0.00 0.04 0.00 0.01 -0.29 0.20 -0.01 -0.00 -0.01 -0.06 -0.03 -0.25 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.00 0.01 -0.05 -0.02 0.24 -0.03 0.58 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 -0.02 -0.01 -0.00 -0.03 0.02 -0.02 -0.17 -0.07 0.03 0.03 -0.09 -0.03 -0.00 0.00 0.00 0.00 0.03 -0.02 0.11 0.11 -0.30 0.00 0.00 -0.00 0.03 -0.01 0.00 -0.15 0.11 0.13 -0.00 0.01 -0.00 0.01 0.01 -0.02 -0.01 0.16 0.15 -0.04 -0.04 -0.00 0.66 0.07 0.54 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.14 -0.02 -0.07 -0.12 -0.01 0.06 -0.06 -0.12 -0.03 0.06 0.18 -0.07 0.02 0.21 -0.07 0.10 0.19 0.05 0.01 -0.07 0.05 0.04 -0.08 -0.09 0.16 0.03 -0.08 -0.01 0.03 0.41 0.24 -0.55 0.08 -0.01 -0.02 -0.11 0.13 -0.06 -0.02 0.17 0.05 0.00 0.04 -0.03 0.01 0.01 0.03 -0.01 -0.15 -0.13 0.02 -0.02 -0.01 -0.16 -0.11 -0.15 -0.02 -0.02 0.00 0.04 -0.02 0.17 -0.00 -0.01 0.01 0.04 -0.06 -0.01 0.04 0.02 0.06 -0.04 0.04 0.01 -0.07 -0.03 -0.06 -0.15 -0.07 -0.14 -0.16 0.04 0.01 0.08 0.03 -0.08 -0.01 0.12 -0.01 0.02 -0.11 -0.01 0.00 0.02 0.06 0.49 0.25 -0.43 -0.02 0.02 -0.01 0.40 -0.29 0.07 0.01 0.12 0.08 -0.04 0.03 -0.02 -0.01 0.00 0.02 -0.05 -0.14 -0.13 0.00 0.00 -0.02 -0.15 -0.11 -0.15 0.01 0.00 0.00 0.00 0.04 -0.07 0.05 0.00 -0.02 -0.17 -0.02 0.04 -0.01 0.03 -0.14 0.05 -0.02 0.14 0.21 0.01 -0.06 0.22 -0.02 -0.11 0.22 0.08 0.02 0.06 0.05 -0.16 0.06 -0.07 -0.09 0.04 -0.07 -0.01 -0.10 -0.01 0.03 0.19 0.19 -0.63 -0.05 0.00 0.02 -0.09 0.02 0.02 -0.06 0.27 0.11 0.03 -0.05 0.03 -0.01 0.01 0.03 0.06 -0.13 -0.13 0.03 -0.01 0.01 -0.10 -0.21 -0.11 0.00 0.02 0.00 -0.05 -0.01 -0.09 -0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 0.01 0.03 -0.03 0.02 0.02 -0.04 -0.02 -0.06 0.05 0.01 0.09 -0.04 -0.03 -0.06 0.08 0.04 -0.06 -0.03 0.08 0.03 0.06 0.30 0.03 0.01 0.01 0.02 0.10 0.07 -0.14 0.04 -0.03 0.04 -0.53 0.62 -0.22 -0.02 0.06 0.06 0.03 0.05 0.20 -0.00 -0.00 0.01 -0.02 -0.06 -0.06 -0.00 0.00 -0.01 0.01 -0.11 -0.02 -0.01 -0.03 -0.03 0.11 0.06 0.14 0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.00 -0.04 0.02 0.02 -0.42 -0.19 0.25 0.11 -0.29 -0.20 0.02 0.05 0.01 -0.03 -0.00 0.01 0.21 0.07 -0.04 0.00 -0.01 0.01 -0.00 0.08 -0.05 0.10 -0.03 -0.10 -0.01 0.03 0.06 0.00 0.01 -0.03 0.02 0.19 0.16 0.04 -0.03 0.01 -0.25 0.58 -0.14 -0.00 -0.01 -0.01 0.05 0.07 0.02 0.06 -0.01 0.00 -0.05 0.02 0.03 0.02 -0.03 -0.06 0.03 0.04 0.01 -0.04 -0.03 0.03 -0.12 -0.12 -0.00 -0.09 0.02 0.02 0.10 0.05 -0.06 0.00 -0.02 -0.01 0.13 0.05 0.01 0.02 0.00 -0.01 0.01 -0.03 0.14 -0.02 -0.04 0.01 0.35 0.05 -0.16 -0.01 -0.09 -0.03 -0.20 0.20 0.24 -0.01 -0.00 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.00 0.07 -0.13 0.04 -0.04 -0.01 -0.02 0.43 0.62 0.07 -0.00 0.05 -0.07 -0.05 -0.04 -0.08 0.03 -0.06 0.03 0.03 -0.02 0.08 0.01 0.10 0.02 -0.03 0.06 0.03 -0.01 0.15 0.03 0.15 -0.08 0.28 -0.26 0.47 0.49 0.01 -0.05 -0.00 -0.04 0.01 -0.01 0.34 0.07 0.17 0.01 -0.00 -0.01 -0.00 -0.03 0.02 0.04 -0.25 -0.17 -0.03 0.01 -0.04 0.02 -0.01 -0.03 -0.08 0.08 0.08 -0.02 -0.01 -0.00 0.03 0.16 0.05 -0.00 0.00 0.00 0.03 0.06 -0.02 0.00 -0.05 -0.06 -0.03 0.04 -0.09 0.11 0.01 0.00 -0.09 0.01 0.05 -0.01 -0.04 0.08 0.04 -0.03 0.19 0.01 -0.07 0.05 -0.07 0.01 -0.06 0.05 -0.09 -0.10 -0.00 -0.34 -0.04 0.01 0.00 0.01 -0.12 -0.02 -0.09 0.04 0.00 -0.01 -0.43 -0.22 0.26 0.00 0.11 0.06 -0.26 0.04 -0.45 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 0.02 0.03 0.16 0.33 -0.10 0.05 0.07 0.04 -0.02 -0.07 0.09 -0.07 -0.06 -0.01 0.14 0.04 -0.01 -0.11 0.04 -0.11 -0.03 0.08 0.07 -0.13 0.05 -0.16 0.05 0.05 -0.07 0.08 -0.15 -0.14 -0.05 -0.27 -0.02 0.00 -0.00 0.00 0.13 0.01 0.12 0.06 0.00 -0.01 -0.56 -0.13 0.25 -0.04 -0.14 -0.01 -0.18 -0.01 -0.45 -0.01 0.00 0.01 0.03 -0.02 -0.02 -0.00 0.02 0.00 0.02 -0.11 0.01 -0.00 0.02 0.03 0.04 0.14 -0.07 -0.05 -0.01 0.06 0.07 0.02 0.05 -0.10 0.08 0.01 -0.03 -0.07 -0.07 0.09 -0.05 -0.06 0.13 -0.01 -0.09 0.12 -0.05 -0.01 -0.00 -0.09 0.19 -0.17 0.33 0.34 0.05 -0.15 -0.01 -0.01 0.01 0.01 0.03 0.05 -0.15 0.01 -0.02 0.01 -0.19 -0.04 0.08 0.03 0.08 0.00 -0.20 0.08 -0.12 0.03 -0.01 -0.02 -0.05 0.05 0.05 -0.00 -0.03 -0.01 -0.06 0.20 -0.02 -0.02 0.01 0.01 0.33 0.53 0.00 -0.06 0.10 -0.06 0.03 -0.08 -0.09 -0.05 -0.00 0.13 0.02 -0.10 0.03 0.04 0.16 -0.03 -0.00 0.16 -0.08 0.13 0.09 0.02 -0.14 0.04 -0.19 0.20 -0.33 -0.37 0.06 -0.02 0.00 0.01 -0.02 -0.00 -0.35 -0.10 -0.09 -0.01 -0.03 -0.00 0.20 -0.02 -0.07 -0.03 0.17 0.11 -0.06 0.06 0.11 -0.01 0.01 0.02 0.03 -0.05 -0.05 0.02 0.01 0.01 -0.02 -0.09 -0.03 -0.03 -0.00 -0.00 0.26 0.40 0.03 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.00 0.03 0.02 -0.05 -0.04 -0.01 0.06 -0.01 -0.00 0.05 -0.03 -0.04 0.01 0.07 0.01 0.15 0.09 -0.07 0.14 -0.29 -0.27 0.00 -0.01 -0.00 -0.05 0.01 -0.02 0.58 0.10 0.33 0.00 -0.00 0.00 -0.06 0.01 0.01 0.03 -0.41 -0.25 -0.01 -0.00 -0.02 -0.02 0.01 0.01 0.04 0.00 -0.00 -0.01 0.03 0.02 0.13 -0.20 0.10 0.00 0.00 0.00 0.02 0.03 -0.00 0.01 -0.04 0.05 0.08 0.04 0.34 0.29 -0.16 -0.19 -0.31 -0.19 -0.04 -0.07 0.37 -0.13 -0.07 0.40 -0.08 0.03 0.30 -0.11 0.00 -0.01 0.02 -0.03 0.04 0.04 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 -0.12 -0.04 -0.02 0.01 -0.00 -0.01 0.02 -0.03 0.00 -0.13 -0.01 0.10 0.21 -0.15 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.04 0.03 -0.03 -0.01 -0.00 -0.00 0.10 0.14 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 0.02 0.03 0.02 0.01 -0.03 -0.04 0.71 -0.09 0.57 0.07 -0.22 -0.17 0.00 -0.01 0.00 0.01 0.01 0.01 -0.11 0.00 -0.13 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 0.05 0.06 0.09 -0.06 0.01 -0.02 0.01 -0.01 0.03 0.10 0.08 -0.02 -0.01 -0.02 -0.03 0.06 -0.02 -0.00 -0.00 0.00 0.02 0.03 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.02 0.11 0.16 0.04 0.02 -0.08 -0.19 -0.10 0.01 -0.07 -0.01 0.03 0.02 0.04 -0.06 -0.00 -0.00 0.01 0.00 0.07 0.02 0.02 -0.02 0.03 -0.02 -0.05 -0.08 0.07 -0.14 -0.08 0.07 0.70 -0.49 0.06 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 -0.03 -0.00 0.00 0.17 0.28 0.02 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.02 -0.03 0.01 -0.04 0.02 -0.06 0.33 0.04 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.02 -0.02 0.02 -0.06 -0.02 -0.03 0.00 0.01 -0.00 -0.05 -0.01 0.02 0.72 0.30 -0.43 0.18 -0.12 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.13 -0.07 0.11 -0.01 -0.00 0.00 0.04 0.07 0.01 -0.15 0.72 -0.24 0.03 -0.03 0.11 0.09 -0.09 -0.05 -0.07 -0.09 -0.01 0.03 -0.29 0.09 -0.14 -0.09 -0.20 0.13 -0.18 -0.26 0.02 0.00 0.01 0.01 -0.03 -0.04 -0.02 0.01 0.00 0.03 0.03 0.01 0.07 0.05 -0.02 -0.03 0.03 0.02 -0.11 0.04 0.04 0.17 0.05 -0.07 0.07 -0.06 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.05 -0.00 -0.03 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.34 0.17 0.56 0.15 -0.21 -0.56 -0.01 0.01 -0.02 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 0.00 0.03 0.05 0.03 -0.04 -0.02 -0.01 -0.01 0.18 -0.05 -0.04 0.23 0.05 -0.14 -0.14 0.10 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.02 0.03 0.00 -0.00 -0.00 -0.03 -0.04 -0.00 0.46 0.03 -0.25 -0.01 -0.00 0.06 -0.12 0.06 0.08 -0.11 -0.07 -0.00 -0.01 -0.01 -0.01 -0.19 -0.45 0.18 -0.25 0.33 0.35 -0.00 -0.00 -0.00 -0.01 0.03 0.05 -0.02 0.01 0.00 0.02 -0.01 -0.01 -0.11 -0.04 0.02 0.00 0.02 -0.01 -0.09 -0.01 0.04 -0.00 0.04 0.03 0.25 -0.16 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.35 0.27 0.62 -0.07 -0.02 -0.25 0.01 -0.03 -0.05 -0.13 -0.09 -0.05 -0.01 -0.01 -0.00 -0.09 0.02 -0.22 -0.13 0.14 -0.36 -0.00 0.01 -0.02 -0.02 0.03 0.02 -0.04 0.03 0.01 -0.00 -0.01 0.02 -0.07 -0.02 -0.03 0.01 -0.00 0.01 -0.03 0.02 -0.00 0.22 0.10 -0.11 -0.03 0.02 -0.02 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.03 -0.06 -0.02 -0.04 0.06 0.06 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 0.23 -0.16 0.68 0.03 -0.02 0.62 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 0.04 -0.01 0.01 -0.02 0.08 -0.05 -0.00 -0.18 -0.05 0.10 0.05 -0.02 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.08 0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.00 0.14 0.57 -0.27 0.31 -0.53 0.38 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.10 0.03 0.03 -0.00 -0.01 0.01 0.05 0.03 -0.03 -0.12 -0.04 0.05 -0.10 0.04 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.17 0.10 -0.23 0.09 0.53 -0.40 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.07 0.03 -0.00 -0.00 -0.01 -0.04 -0.05 0.02 0.56 0.19 0.13 -0.01 -0.02 0.01 -0.01 0.26 0.03 -0.00 0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.03 0.53 -0.42 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.05 0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.04 0.04 -0.04 0.08 -0.25 0.68 -0.00 0.00 0.00 0.00 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 -0.02 0.01 -0.02 0.38 0.22 -0.47 -0.04 -0.24 0.17 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.12 -0.01 0.18 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.26 0.12 -0.00 -0.01 -0.02 0.02 0.02 -0.00 -0.25 -0.10 -0.07 -0.02 -0.05 0.02 -0.02 0.53 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 0.01 0.00 -0.03 -0.02 -0.05 0.06 -0.08 -0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.04 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.06 -0.34 -0.38 0.33 -0.01 -0.01 -0.00 0.03 0.29 0.72 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.04 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 0.02 0.02 0.00 -0.04 0.02 -0.06 -0.13 -0.11 0.25 0.01 0.03 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.31 -0.02 0.45 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.04 0.68 0.28 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.04 0.02 0.02 0.01 0.02 -0.02 -0.00 -0.22 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 0.00 0.38 0.57 -0.03 -0.45 0.54 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.08 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 -0.05 0.02 0.04 -0.01 -0.02 -0.05 0.07 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 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 -0.08 -0.02 0.01 0.33 -0.18 -0.17 0.73 0.53 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.01 0.07 0.02 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 0.00 0.00 0.00 -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 -0.03 0.04 0.02 0.71 -0.43 -0.32 -0.34 -0.27 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.00 -0.03 0.04 0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.05 -0.00 0.03 -0.20 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.05 -0.02 0.06 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.56 -0.30 0.73 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -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 -0.00 -0.00 -0.06 0.03 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 -0.03 -0.05 -0.05 -0.00 0.00 -0.00 0.57 0.75 -0.30 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.17 0.90 0.32 0.06 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.12 -0.07 0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.06 -0.02 0.05 -0.02 -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 0.01 -0.07 -0.02 0.86 0.09 0.39 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.02 -0.01 -0.05 0.18 -0.19 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.01 0.00 0.00 0.09 -0.06 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.11 -0.01 -0.05 -0.05 -0.03 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.04 0.05 -0.02 0.01 0.00 0.00 0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 0.00 0.74 -0.50 -0.30 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.04 -0.05 0.24 0.53 0.81 0.00 0.00 0.00 0.03 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.06 -0.01 -0.25 0.94 0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.07 0.01 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 0.00 -0.05 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.11 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.11 -0.11 0.04 -0.00 -0.05 -0.58 -0.07 0.78 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.23 -0.04 -0.08 -0.00 -0.01 0.03 -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 0.02 -0.04 0.05 -0.10 0.68 -0.65 -0.01 0.00 0.01 0.10 0.01 -0.13 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 0.01 0.00 0.00 -0.10 -0.16 0.94 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.06 -0.22 0.16 0.06 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 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 15.99491 1.00783 176.06790 1489.65339 3443.03640 4151.78980 0.99995 -0.00967 -0.00268 0.00962 0.99981 -0.01712 0.00285 0.0171 0.99985 asymmetric 1 0.05814 0.02516 0.02086 1.21152 0.52417 0.43469 417949.6 34.80 37.10 56.32 79.49 92.47 109.51 126.50 152.85 184.85 230.46 289.11 305.95 308.97 324.74 332.21 357.59 390.97 395.37 421.75 443.27 502.60 509.09 546.90 568.07 611.88 677.79 703.36 705.92 725.54 738.29 742.55 816.98 1068.65 1155.61 1172.87 1213.21 1348.81 1410.23 1431.63 1468.01 1614.65 1930.70 2303.33 2306.15 2329.94 2337.64 2356.74 2512.79 3574.63 3870.35 4690.79 4849.11 4907.99 5311.80 5326.48 5493.17 5496.07 5505.00 5510.52 5515.46 0.159189 0.178472 0.179417 0.110645 -783.429015 -783.409732 -783.408787 -783.477559 111.993 64.224 144.742 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.432 110.216 58.263 71.905 1 0.593 1.985 6.257 2 0.593 1.985 6.130 3 0.594 1.981 5.302 4 0.596 1.975 4.620 5 0.597 1.971 4.322 6 0.599 1.965 3.989 7 0.601 1.958 3.706 8 0.605 1.944 3.337 9 0.611 1.925 2.969 10 0.622 1.891 2.548 11 0.638 1.839 2.124 12 0.644 1.822 2.021 13 0.645 1.819 2.003 14 0.650 1.802 1.913 15 0.653 1.794 1.872 16 0.662 1.765 1.741 17 0.675 1.725 1.585 18 0.677 1.720 1.566 19 0.688 1.687 1.456 20 0.698 1.658 1.373 21 0.727 1.577 1.169 22 0.730 1.567 1.149 23 0.750 1.513 1.039 24 0.762 1.481 0.982 25 0.787 1.415 0.874 26 0.828 1.314 0.735 27 0.845 1.275 0.687 28 0.846 1.271 0.682 29 0.860 1.241 0.648 30 0.868 1.221 0.626 31 0.871 1.214 0.619 32 0.924 1.101 0.508 0.127877e-50 -50.893208 -117.185941 0.213013e+23 22.328406 51.413054 0.843027e-65 -65.074159 -149.838787 1 0.856178e+01 0.932564 2.147308 2 0.803055e+01 0.904745 2.083253 3 0.528560e+01 0.723095 1.664987 4 0.373947e+01 0.572810 1.318943 5 0.321135e+01 0.506687 1.166691 6 0.270746e+01 0.432562 0.996010 7 0.233934e+01 0.369094 0.849869 8 0.192940e+01 0.285423 0.657210 9 0.158742e+01 0.200693 0.462113 10 0.126203e+01 0.101071 0.232725 11 0.991960e+00 -0.003506 -0.008073 12 0.933029e+00 -0.030105 -0.069319 13 0.923122e+00 -0.034741 -0.079994 14 0.874249e+00 -0.058365 -0.134390 15 0.852663e+00 -0.069222 -0.159391 16 0.785827e+00 -0.104673 -0.241019 17 0.710579e+00 -0.148388 -0.341676 18 0.701565e+00 -0.153932 -0.354441 19 0.651260e+00 -0.186245 -0.428846 20 0.614435e+00 -0.211524 -0.487053 21 0.528386e+00 -0.277049 -0.637929 22 0.520128e+00 -0.283890 -0.653680 23 0.475625e+00 -0.322735 -0.743125 24 0.453131e+00 -0.343776 -0.791574 25 0.411205e+00 -0.385941 -0.888662 26 0.357724e+00 -0.446451 -1.027992 27 0.339504e+00 -0.469155 -1.080270 28 0.337748e+00 -0.471407 -1.085456 29 0.324680e+00 -0.488545 -1.124916 30 0.316536e+00 -0.499577 -1.150319 31 0.313878e+00 -0.503240 -1.158752 32 0.271624e+00 -0.566031 -1.303335 0.140428e+09 8.147455 18.760208 1 0.907636e+01 0.957912 2.205674 2 0.854610e+01 0.931768 2.145475 3 0.580920e+01 0.764116 1.759443 4 0.427275e+01 0.630707 1.452257 5 0.375004e+01 0.574036 1.321766 6 0.325324e+01 0.512316 1.179651 7 0.289218e+01 0.461225 1.062010 8 0.249314e+01 0.396746 0.913541 9 0.216431e+01 0.335319 0.772100 10 0.185747e+01 0.268922 0.619217 11 0.161085e+01 0.207055 0.476761 12 0.155856e+01 0.192723 0.443760 13 0.154984e+01 0.190286 0.438149 14 0.150713e+01 0.178151 0.410208 15 0.148845e+01 0.172734 0.397736 16 0.143141e+01 0.155764 0.358660 17 0.136886e+01 0.136360 0.313980 18 0.136151e+01 0.134020 0.308592 19 0.132106e+01 0.120923 0.278435 20 0.129217e+01 0.111319 0.256321 21 0.122746e+01 0.089006 0.204943 22 0.122148e+01 0.086886 0.200063 23 0.119009e+01 0.075579 0.174026 24 0.117478e+01 0.069957 0.161081 25 0.114737e+01 0.059704 0.137474 26 0.111479e+01 0.047193 0.108666 27 0.110437e+01 0.043115 0.099275 28 0.110339e+01 0.042727 0.098383 29 0.109617e+01 0.039877 0.091821 30 0.109177e+01 0.038132 0.087803 31 0.109036e+01 0.037568 0.086503 32 0.106902e+01 0.028984 0.066739 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.165187e+07 6.217977 14.317420 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9439 3.7515 6.8490 8.0474 -77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303 -15.1627 11.8370 3.3257 -7.0076 -5.4784 -1.2303 -30.0580 27.8406 26.2630 12.9608 -30.5476 57.0994 -17.2245 -1.4541 19.9654 -15.3607 -2427.7261 -545.4031 -249.7521 -84.6436 -110.3611 -24.6243 -11.5859 -14.5092 11.0975 -438.7168 -299.3920 -157.6557 -48.7667 -12.3150 -9.0130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5882041 9.676E-10 1.588E-5 0.1591886 0.1784724 -783.4097317 -783.4087875 -783.4775589 -7.380464,5.873663,1.506801,8.201756,-4.7399661,3.8125688 C01 [X(B1F3H12O6)] -1.9731961 -1.443223 2.0119164 2.284176 -0.0220316 0.0308033 0.0309485 2.4253205 0.0508057 0.0721751 0.0351394 2.3151715 -0.9679949 0.1214506 0.3185481 0.0883931 -0.6562709 -0.0938811 0.3010091 -0.1119027 -0.8739562 -0.6674915 0.0493824 -0.0005248 0.0440546 -1.149894 0.3777797 -0.0006797 0.3794567 -0.8712743 -1.099974 0.0905995 -0.3596111 0.0709464 -0.6819461 0.1022336 -0.3800047 0.1227561 -0.8810883 -1.1038249 -0.0548989 -0.3958525 -0.0445121 -1.5639662 0.0383512 -0.4137297 0.0346692 -1.2830583 0.3856989 -0.054041 -0.0138341 -0.0772866 1.3053141 -0.590532 0.0021023 -0.6071036 0.7389711 1.2427819 -0.0190972 0.6700429 -0.0209942 0.3203945 -0.0089535 0.653799 -0.0043478 0.9426744 0.6699587 0.298858 -0.03439 0.2956345 0.7906415 -0.0465014 -0.0461818 -0.0726114 0.3492863 0.5391627 -0.1631409 0.0148434 -0.1543704 0.5650807 -0.0820381 -0.0386546 -0.0487148 0.3705062 0.4060515 0.0247043 0.0488676 0.0442033 0.3528982 -0.0681288 0.0448394 -0.0190532 0.371652 -1.1239113 0.2630796 -0.21728 0.2288469 -0.9194579 -0.1181926 -0.2140791 -0.1391696 -1.0670912 0.3270768 -0.0498116 0.0089765 -0.0056502 0.3706814 0.0067524 0.0286233 0.0235059 0.4306851 -0.8202565 -0.0640852 -0.2162799 -0.0390083 -1.2225393 0.1548148 -0.2618117 0.1348313 -0.9808971 0.3640571 0.00005 0.0165645 0.0047471 0.4359611 -0.0009404 0.064493 0.0164371 0.3361475 0.5982895 -0.3417867 -0.1700508 -0.3643346 0.8072394 0.223178 -0.1865519 0.2377699 0.5408175 0.6289143 0.1357566 0.3280345 0.1455902 0.5182034 0.1944927 0.3064487 0.1887151 0.6937535 -0.9335036 -0.0829969 0.0961684 -0.0919982 -1.0242748 0.1004621 0.0921309 0.1052452 -0.6708404 0.3841954 -0.0234836 -0.0643863 0.0103171 0.4066474 -0.038721 -0.0271713 -0.0635007 0.3317748 -1.0619271 0.0192139 0.1458887 0.017733 -1.1746002 -0.0306401 0.1479533 -0.0672906 -0.6821083 0.423849 -0.0199584 -0.0432708 -0.0195537 0.3923111 -0.0412074 -0.0097508 0.005559 0.2877474 -0.9026772 -0.1325983 -0.204331 -0.1472935 -0.7708076 0.0270088 -0.2069761 0.028023 -0.9361045 0.4273495 0.0248356 0.0410735 -0.0164128 0.4730637 -0.1561427 0.0720172 -0.1784137 0.5372314 80.2702927|-0.031891|82.9056136|3.3617301|-1.6586417|79.8465599 -0.000046254 -0.000038144 -0.000014626 -0.000005124 -0.000001210 0.000005248 0.000009188 0.000009437 -0.000009490 0.000040395 -0.000006886 0.000020039 0.000030853 0.000044566 0.000007555 -0.000002409 0.000000765 0.000004389 -0.000037855 -0.000020820 -0.000015216 -0.000012408 -0.000011656 0.000004392 0.000006201 0.000003008 -0.000005321 -0.000009808 -0.000006543 0.000006576 0.000022979 -0.000005959 -0.000005685 0.000000522 -0.000002252 -0.000003342 0.000000270 0.000036139 0.000015737 0.000002486 -0.000006063 -0.000008963 -0.000002933 0.000011386 0.000008397 -0.000002962 -0.000022662 -0.000009610 0.000003326 0.000002293 0.000017043 -0.000004952 0.000006934 -0.000002659 -0.000011138 -0.000000921 -0.000022886 0.000008604 0.000001307 0.000011446 0.000011250 -0.000006085 0.000003253 -0.000000230 0.000013368 -0.000006278 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF114 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.0340022799 22 22 22 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) -0.0204891711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398550 0.000000 1.409123 2.302489 0.000000 1.407287 2.301942 2.307629 0.000000 1.495977 2.385551 2.342122 2.348185 0.000000 2.139277 2.726939 3.267272 2.613176 1.024403 0.000000 2.143093 2.708327 2.622091 3.278975 1.032690 1.673821 0.000000 3.786700 3.270892 3.432970 5.132352 4.114847 4.799724 3.510211 0.000000 2.864307 2.904244 1.865880 3.949056 3.709152 4.615113 3.534188 2.170956 0.000000 4.139776 4.039473 5.450496 3.346608 4.441325 3.821912 5.287169 7.242479 6.760554 0.000000 3.431941 3.677772 3.540133 4.706013 2.539590 3.045278 1.507181 3.046047 3.768823 6.631233 0.000000 4.110795 4.257127 4.417185 5.306077 3.031797 3.251460 2.060552 3.718541 4.688415 6.820791 0.965957 0.000000 3.465590 3.758056 4.731698 3.540301 2.567735 1.544058 3.083831 6.052926 6.062714 3.261085 4.220418 4.124327 0.000000 3.877957 3.841810 5.166300 4.135482 3.047855 2.079861 3.343874 5.943625 6.268063 3.489893 4.247521 4.014892 0.966172 0.000000 3.501639 3.410827 3.543685 4.874842 2.982297 3.514410 2.032072 2.158753 3.331579 6.763423 0.991629 1.563063 4.682738 4.582931 0.000000 3.443354 3.691767 4.790977 3.169127 2.931796 2.003145 3.654235 6.408715 6.207827 2.308801 4.932773 4.953731 0.986647 1.555233 5.305841 0.000000 3.730092 3.538238 2.825493 4.867351 4.474387 5.347917 4.139684 1.778023 0.971572 7.516174 4.058368 4.931549 6.763314 6.868292 3.443524 6.960021 0.000000 4.104682 3.706889 3.294760 5.097559 5.066427 5.880792 4.847587 2.313814 1.537024 7.590314 4.883573 5.725145 7.226940 7.299558 4.210221 7.317857 0.965656 0.000000 4.095866 3.494925 4.010274 5.469526 4.143609 4.676706 3.411718 0.984331 3.054479 7.243944 2.708412 3.163210 5.783728 5.547903 1.719863 6.238342 2.757182 3.270709 0.000000 3.968870 3.084403 4.157085 5.257476 4.124692 4.503408 3.538257 1.546351 3.372129 6.653232 3.127240 3.471438 5.449825 5.114515 2.201054 5.823439 3.181579 3.490206 0.965475 0.000000 3.721840 3.938609 5.008551 2.838312 3.860964 3.236806 4.777281 7.101836 6.498389 0.965636 6.193064 6.402206 2.736450 3.213733 6.447239 1.767251 7.317067 7.492070 7.124846 6.643224 0.000000 2.911150 3.238376 4.130003 1.903092 3.311489 2.918385 4.274846 6.430703 5.641317 1.537476 5.730315 6.073908 2.917837 3.461885 5.941153 2.096005 6.487789 6.648216 6.560781 6.135904 0.971216 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,-.7671,-.3052;.0285,-.6741,1.0501;.7532,-1.359,-1.0253;-1.4802,-1.5218,-.4678;-.5413,.5883,-.8921;-1.3497,1.0878,-.5095;.279,1.2154,-.874;3.1713,.2079,.8409;2.4651,-1.5009,-.2968;-3.9713,-.7084,1.6137;1.501,2.0976,-.8671;1.2637,3.0148,-.6788;-2.6126,1.7958,.027;-2.3916,2.3007,.8206;2.0681,1.8016,-.1094;-3.1634,1.0392,.3394;3.3547,-1.3871,.0768;3.4408,-2.0878,.7357;3.0208,1.1287,1.1545;2.441,1.0389,1.9213;-3.889,-.5387,.6667;-3.1174,-1.0559,.3833; 1.2115175 0.5241714 0.4346899 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= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588204107014 -783.588204107 1 7.810547141242e+02 -3.186993544156e+03 9.583263885993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT112.600S Wed Oct 12 19:18:30 2022 -24.65770 -24.65727 -24.64919 -19.16671 -19.13788 -19.13648 -19.13514 -19.13302 -19.12670 -6.87434 -1.21274 -1.17103 -1.16505 -1.06676 -1.03104 -1.02751 -1.02096 -1.01563 -1.00691 -0.59871 -0.58609 -0.55154 -0.54568 -0.54125 -0.53901 -0.53364 -0.53193 -0.50981 -0.50502 -0.44199 -0.43298 -0.43192 -0.42054 -0.41413 -0.40942 -0.40569 -0.40537 -0.39339 -0.38883 -0.38027 -0.37107 -0.33980 -0.33709 -0.32992 -0.32957 -0.32544 -0.00611 0.01465 0.02469 0.03365 0.06658 0.07610 0.08156 0.09934 0.10660 0.12459 0.12969 0.13443 0.14190 0.14869 0.15496 0.16007 0.16214 0.16715 0.16848 0.17299 0.18457 0.18718 0.20054 0.20284 0.21132 0.21879 0.22473 0.23140 0.23946 0.24710 0.25347 0.26271 0.26481 0.27339 0.27400 0.27999 0.29020 0.29381 0.29696 0.30571 0.31153 0.32330 0.33077 0.33947 0.34696 0.36100 0.36672 0.38022 0.39196 0.42297 0.43023 0.44876 0.46700 0.47619 0.49910 0.50279 0.50952 0.51869 0.52264 0.53000 0.54182 0.55364 0.56948 0.58249 0.58834 0.59612 0.62258 0.64133 0.65536 0.67099 0.69138 0.76040 0.91992 0.93704 0.94418 0.95939 0.97131 0.97970 0.98895 0.99348 1.00068 1.00693 1.01622 1.02678 1.04064 1.07275 1.08042 1.08564 1.09475 1.09749 1.11997 1.15388 1.21504 1.23137 1.25152 1.25613 1.27092 1.28013 1.30012 1.31660 1.32091 1.32872 1.34500 1.34824 1.35314 1.37457 1.37940 1.38964 1.39331 1.40643 1.42425 1.43157 1.44187 1.45401 1.46729 1.48106 1.50054 1.52593 1.54251 1.56927 1.58970 1.61447 1.61551 1.62820 1.63723 1.66441 1.68630 1.69872 1.73988 1.76115 1.77432 1.83739 1.85521 1.94767 1.98222 2.00585 2.01250 2.01650 2.02910 2.04434 2.05587 2.08664 2.19521 2.21142 2.27377 2.27796 2.31157 2.34124 2.36834 2.38540 2.39637 2.42802 2.59249 2.59560 2.60035 2.63087 2.63934 2.67875 2.69698 2.73831 2.74224 2.78683 2.82941 2.87212 3.07974 3.08536 3.09078 3.10628 3.11550 3.13673 3.15206 3.15867 3.16661 3.19515 3.22439 3.25407 3.29040 3.29697 3.30867 3.32198 3.33065 3.45222 3.61994 3.66183 3.68782 3.69344 3.72293 3.76416 3.77260 3.79533 3.80164 3.81326 3.82636 3.83602 3.87895 3.88249 3.89557 3.90415 3.90451 3.90758 3.91710 3.95641 3.96168 4.08136 4.23502 4.25289 4.37572 4.64078 4.64869 4.97474 4.99290 4.99775 4.99983 5.01675 5.08248 5.34337 5.36653 5.37869 5.39684 5.41359 5.54123 5.60931 5.63121 5.65128 5.65298 5.67438 5.76909 6.29751 6.32426 6.34890 6.39858 6.42507 6.47010 6.47544 6.56988 6.67549 14.53757 49.86893 49.87590 49.88433 49.90444 49.92578 49.95073 66.81938 66.83333 66.84279 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 B F F F O H H H H H O H O H H H O H O H O H 0.924020 -0.373005 -0.427508 -0.420165 -0.896118 0.597903 0.585302 0.414043 0.340051 0.319895 -0.766524 0.331854 -0.744977 0.326986 0.450945 0.433080 -0.682163 0.321861 -0.709917 0.305221 -0.654187 0.323405 -0.00000 -1.9439 3.7515 6.8490 8.0474 -77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303 -15.1627 11.8370 3.3257 -7.0076 -5.4784 -1.2303 -30.0581 27.8406 26.2630 12.9608 -30.5476 57.0994 -17.2245 -1.4541 19.9654 -15.3607 -2427.7260 -545.4031 -249.7521 -84.6436 -110.3611 -24.6243 -11.5858 -14.5092 11.0975 -438.7168 -299.3920 -157.6557 -48.7667 -12.3150 -9.0130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5882041 RMSD=1.023e-09 Dipole=-1.973196,-1.443223,2.0119163 Quadrupole=-7.3804653,5.873663,1.5068023,8.2017561,-4.7399667,3.8125694 PG=C01 [X(B1F3H12O6)] 0 0.8245647343 0.402098653 0.1036605008 0 -0.2528891643 0.6280509304 0.9662036616 0 0.9506667371 1.4700975869 -0.8068916085 0 2.0147300685 0.2527867587 0.8396428015 0 0.617896919 -0.8455822158 -0.6954187334 0 0.6003132981 -1.7105854338 -0.1469096579 0 -0.2061010898 -0.8269457568 -1.3176159993 0 -2.4445233659 1.8697424807 -1.120343209 0 -0.4355633934 2.6910659303 -1.0697802257 0 1.7855162234 -1.7830811679 3.4858646156 0 -1.3940845355 -0.7599476705 -2.242711601 0 -1.8483559004 -1.6114310143 -2.2837712829 0 0.6483213199 -3.0096000553 0.6863794358 0 -0.2334834292 -3.2132658009 1.0246527684 0 -2.0404298236 -0.1252486633 -1.8393226832 0 1.1775219473 -2.7373448542 1.4733329444 0 -1.250828961 3.1785032492 -1.2739836787 0 -1.3404971775 3.8251448743 -0.5624321307 0 -3.0289287653 1.0777544382 -1.1088560882 0 -3.1099513155 0.8416220234 -0.1762157465 0 2.2298286855 -1.9299143279 2.6411873444 0 2.2173891329 -1.0669851314 2.1956995592 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF114 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.0340022799 22 22 22 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) -0.0204891711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398550 0.000000 1.409123 2.302489 0.000000 1.407287 2.301942 2.307629 0.000000 1.495977 2.385551 2.342122 2.348185 0.000000 2.139277 2.726939 3.267272 2.613176 1.024403 0.000000 2.143093 2.708327 2.622091 3.278975 1.032690 1.673821 0.000000 3.786700 3.270892 3.432970 5.132352 4.114847 4.799724 3.510211 0.000000 2.864307 2.904244 1.865880 3.949056 3.709152 4.615113 3.534188 2.170956 0.000000 4.139776 4.039473 5.450496 3.346608 4.441325 3.821912 5.287169 7.242479 6.760554 0.000000 3.431941 3.677772 3.540133 4.706013 2.539590 3.045278 1.507181 3.046047 3.768823 6.631233 0.000000 4.110795 4.257127 4.417185 5.306077 3.031797 3.251460 2.060552 3.718541 4.688415 6.820791 0.965957 0.000000 3.465590 3.758056 4.731698 3.540301 2.567735 1.544058 3.083831 6.052926 6.062714 3.261085 4.220418 4.124327 0.000000 3.877957 3.841810 5.166300 4.135482 3.047855 2.079861 3.343874 5.943625 6.268063 3.489893 4.247521 4.014892 0.966172 0.000000 3.501639 3.410827 3.543685 4.874842 2.982297 3.514410 2.032072 2.158753 3.331579 6.763423 0.991629 1.563063 4.682738 4.582931 0.000000 3.443354 3.691767 4.790977 3.169127 2.931796 2.003145 3.654235 6.408715 6.207827 2.308801 4.932773 4.953731 0.986647 1.555233 5.305841 0.000000 3.730092 3.538238 2.825493 4.867351 4.474387 5.347917 4.139684 1.778023 0.971572 7.516174 4.058368 4.931549 6.763314 6.868292 3.443524 6.960021 0.000000 4.104682 3.706889 3.294760 5.097559 5.066427 5.880792 4.847587 2.313814 1.537024 7.590314 4.883573 5.725145 7.226940 7.299558 4.210221 7.317857 0.965656 0.000000 4.095866 3.494925 4.010274 5.469526 4.143609 4.676706 3.411718 0.984331 3.054479 7.243944 2.708412 3.163210 5.783728 5.547903 1.719863 6.238342 2.757182 3.270709 0.000000 3.968870 3.084403 4.157085 5.257476 4.124692 4.503408 3.538257 1.546351 3.372129 6.653232 3.127240 3.471438 5.449825 5.114515 2.201054 5.823439 3.181579 3.490206 0.965475 0.000000 3.721840 3.938609 5.008551 2.838312 3.860964 3.236806 4.777281 7.101836 6.498389 0.965636 6.193064 6.402206 2.736450 3.213733 6.447239 1.767251 7.317067 7.492070 7.124846 6.643224 0.000000 2.911150 3.238376 4.130003 1.903092 3.311489 2.918385 4.274846 6.430703 5.641317 1.537476 5.730315 6.073908 2.917837 3.461885 5.941153 2.096005 6.487789 6.648216 6.560781 6.135904 0.971216 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,-.7671,-.3052;.0285,-.6741,1.0501;.7532,-1.359,-1.0253;-1.4802,-1.5218,-.4678;-.5413,.5883,-.8921;-1.3497,1.0878,-.5095;.279,1.2154,-.874;3.1713,.2079,.8409;2.4651,-1.5009,-.2968;-3.9713,-.7084,1.6137;1.501,2.0976,-.8671;1.2637,3.0148,-.6788;-2.6126,1.7958,.027;-2.3916,2.3007,.8206;2.0681,1.8016,-.1094;-3.1634,1.0392,.3394;3.3547,-1.3871,.0768;3.4408,-2.0878,.7357;3.0208,1.1287,1.1545;2.441,1.0389,1.9213;-3.889,-.5387,.6667;-3.1174,-1.0559,.3833; 1.2115175 0.5241714 0.4346899 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= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588204107015 -783.588204107 1 7.810547141242e+02 -3.186993544156e+03 9.583263885993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8410 158.12 0.0566 0.000 46 47 0.65570 46 48 0.21496 -783.300052181 2 Singlet-A 7.9367 156.22 0.0655 0.000 44 47 -0.13576 45 47 0.61241 45 48 0.28378 3 Singlet-A 7.9411 156.13 0.0573 0.000 44 47 0.61271 44 48 -0.29227 45 47 0.13800 4 Singlet-A 8.1489 152.15 0.1131 0.000 42 47 0.11843 42 48 -0.12502 43 47 0.65476 43 49 0.13566 5 Singlet-A 8.2054 151.10 0.0128 0.000 42 47 0.64222 42 48 -0.15929 43 47 -0.13723 43 48 -0.11096 6 Singlet-A 8.6152 143.91 0.0135 0.000 45 47 -0.17269 45 48 0.21406 45 49 -0.10246 46 47 -0.21744 46 48 0.58501 7 Singlet-A 8.6762 142.90 0.0070 0.000 44 47 0.30827 44 48 0.49345 45 48 0.33591 46 48 -0.10999 8 Singlet-A 8.6830 142.79 0.0132 0.000 44 48 -0.34682 45 47 -0.26519 45 48 0.42907 45 49 -0.13594 46 48 -0.27093 9 Singlet-A 8.8585 139.96 0.0171 0.000 41 47 0.12121 43 48 -0.16424 45 48 0.10362 46 49 0.63001 46 51 0.10882 10 Singlet-A 8.9106 139.14 0.0025 0.000 41 47 -0.25915 42 47 0.18582 42 48 0.30851 43 48 0.45407 44 49 0.15933 46 49 0.21112 11 Singlet-A 8.9598 138.38 0.0043 0.000 42 48 0.47753 43 47 0.14596 43 48 -0.38280 44 49 0.22694 12 Singlet-A 8.9846 138.00 0.0116 0.000 43 48 -0.10873 45 48 0.19702 45 49 0.64267 13 Singlet-A 9.0184 137.48 0.0026 0.000 42 48 -0.31539 44 49 0.59748 45 49 0.10105 14 Singlet-A 9.0567 136.90 0.0195 0.000 41 47 -0.36761 42 49 -0.12599 43 48 -0.27782 43 49 0.36862 46 50 0.29580 15 Singlet-A 9.0988 136.26 0.0036 0.000 41 47 0.39385 42 48 0.10869 46 50 0.53494 46 53 -0.10012 16 Singlet-A 9.1316 135.77 0.0177 0.000 41 47 0.32053 43 47 -0.10331 43 49 0.51739 46 50 -0.27193 17 Singlet-A 9.2314 134.31 0.0046 0.000 41 47 -0.12288 42 49 0.65927 18 Singlet-A 9.2436 134.13 0.0016 0.000 44 50 0.15405 45 50 0.67361 19 Singlet-A 9.2486 134.06 0.0017 0.000 44 50 0.67197 45 50 -0.14969 20 Singlet-A 9.3157 133.09 0.0014 0.000 40 47 0.68753 PT5044.300S Wed Oct 12 19:29:02 2022 -24.65770 -24.65727 -24.64919 -19.16671 -19.13788 -19.13648 -19.13514 -19.13302 -19.12670 -6.87434 -1.21274 -1.17103 -1.16505 -1.06676 -1.03104 -1.02751 -1.02096 -1.01563 -1.00691 -0.59871 -0.58609 -0.55154 -0.54568 -0.54125 -0.53901 -0.53364 -0.53193 -0.50981 -0.50502 -0.44199 -0.43298 -0.43192 -0.42054 -0.41413 -0.40942 -0.40569 -0.40537 -0.39339 -0.38883 -0.38027 -0.37107 -0.33980 -0.33709 -0.32992 -0.32957 -0.32544 -0.00611 0.01465 0.02469 0.03365 0.06658 0.07610 0.08156 0.09934 0.10660 0.12459 0.12969 0.13443 0.14190 0.14869 0.15496 0.16007 0.16214 0.16715 0.16848 0.17299 0.18457 0.18718 0.20054 0.20284 0.21132 0.21879 0.22473 0.23140 0.23946 0.24710 0.25347 0.26271 0.26481 0.27339 0.27400 0.27999 0.29020 0.29381 0.29696 0.30571 0.31153 0.32330 0.33077 0.33947 0.34696 0.36100 0.36672 0.38022 0.39196 0.42297 0.43023 0.44876 0.46700 0.47619 0.49910 0.50279 0.50952 0.51869 0.52264 0.53000 0.54182 0.55364 0.56948 0.58249 0.58834 0.59612 0.62258 0.64133 0.65536 0.67099 0.69138 0.76040 0.91992 0.93704 0.94418 0.95939 0.97131 0.97970 0.98895 0.99348 1.00068 1.00693 1.01622 1.02678 1.04064 1.07275 1.08042 1.08564 1.09475 1.09749 1.11997 1.15388 1.21504 1.23137 1.25152 1.25613 1.27092 1.28013 1.30012 1.31660 1.32091 1.32872 1.34500 1.34824 1.35314 1.37457 1.37940 1.38964 1.39331 1.40643 1.42425 1.43157 1.44187 1.45401 1.46729 1.48106 1.50054 1.52593 1.54251 1.56927 1.58970 1.61447 1.61551 1.62820 1.63723 1.66441 1.68630 1.69872 1.73988 1.76115 1.77432 1.83739 1.85521 1.94767 1.98222 2.00585 2.01250 2.01650 2.02910 2.04434 2.05587 2.08664 2.19521 2.21142 2.27377 2.27796 2.31157 2.34124 2.36834 2.38540 2.39637 2.42802 2.59249 2.59560 2.60035 2.63087 2.63934 2.67875 2.69698 2.73831 2.74224 2.78683 2.82941 2.87212 3.07974 3.08536 3.09078 3.10628 3.11550 3.13673 3.15206 3.15867 3.16661 3.19515 3.22439 3.25407 3.29040 3.29697 3.30867 3.32198 3.33065 3.45222 3.61994 3.66183 3.68782 3.69344 3.72293 3.76416 3.77260 3.79533 3.80164 3.81326 3.82636 3.83602 3.87895 3.88249 3.89557 3.90415 3.90451 3.90758 3.91710 3.95641 3.96168 4.08136 4.23502 4.25289 4.37572 4.64078 4.64869 4.97474 4.99290 4.99775 4.99983 5.01675 5.08248 5.34337 5.36653 5.37869 5.39684 5.41359 5.54123 5.60931 5.63121 5.65128 5.65298 5.67438 5.76909 6.29751 6.32426 6.34890 6.39858 6.42507 6.47010 6.47544 6.56988 6.67549 14.53757 49.86893 49.87590 49.88433 49.90444 49.92578 49.95073 66.81938 66.83333 66.84279 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 B F F F O H H H H H O H O H H H O H O H O H 0.924020 -0.373005 -0.427508 -0.420165 -0.896118 0.597903 0.585302 0.414043 0.340051 0.319895 -0.766524 0.331854 -0.744977 0.326986 0.450945 0.433080 -0.682163 0.321861 -0.709917 0.305221 -0.654187 0.323405 -0.00000 -1.9439 3.7515 6.8490 8.0474 -77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303 -15.1627 11.8370 3.3257 -7.0076 -5.4784 -1.2303 -30.0581 27.8406 26.2630 12.9608 -30.5476 57.0994 -17.2245 -1.4541 19.9654 -15.3607 -2427.7260 -545.4031 -249.7521 -84.6436 -110.3611 -24.6243 -11.5858 -14.5092 11.0975 -438.7168 -299.3920 -157.6557 -48.7667 -12.3150 -9.0130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5882041 RMSD=1.023e-09 PG=C01 [X(B1F3H12O6)] 0 0.8245647343 0.402098653 0.1036605008 0 -0.2528891643 0.6280509304 0.9662036616 0 0.9506667371 1.4700975869 -0.8068916085 0 2.0147300685 0.2527867587 0.8396428015 0 0.617896919 -0.8455822158 -0.6954187334 0 0.6003132981 -1.7105854338 -0.1469096579 0 -0.2061010898 -0.8269457568 -1.3176159993 0 -2.4445233659 1.8697424807 -1.120343209 0 -0.4355633934 2.6910659303 -1.0697802257 0 1.7855162234 -1.7830811679 3.4858646156 0 -1.3940845355 -0.7599476705 -2.242711601 0 -1.8483559004 -1.6114310143 -2.2837712829 0 0.6483213199 -3.0096000553 0.6863794358 0 -0.2334834292 -3.2132658009 1.0246527684 0 -2.0404298236 -0.1252486633 -1.8393226832 0 1.1775219473 -2.7373448542 1.4733329444 0 -1.250828961 3.1785032492 -1.2739836787 0 -1.3404971775 3.8251448743 -0.5624321307 0 -3.0289287653 1.0777544382 -1.1088560882 0 -3.1099513155 0.8416220234 -0.1762157465 0 2.2298286855 -1.9299143279 2.6411873444 0 2.2173891329 -1.0669851314 2.1956995592 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8246,.4021,.1037;-.2529,.6281,.9662;.9507,1.4701,-.8069;2.0147,.2528,.8396;.6179,-.8456,-.6954;.6003,-1.7106,-.1469;-.2061,-.8269,-1.3176;-2.4445,1.8697,-1.1203;-.4356,2.6911,-1.0698;1.7855,-1.7831,3.4859;-1.3941,-.7599,-2.2427;-1.8484,-1.6114,-2.2838;.6483,-3.0096,.6864;-.2335,-3.2133,1.0247;-2.0404,-.1252,-1.8393;1.1775,-2.7373,1.4733;-1.2508,3.1785,-1.274;-1.3405,3.8251,-.5624;-3.0289,1.0778,-1.1089;-3.11,.8416,-.1762;2.2298,-1.9299,2.6412;2.2174,-1.067,2.1957; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF114 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 664.0340022799 22 22 22 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) -0.0204891711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398550 0.000000 1.409123 2.302489 0.000000 1.407287 2.301942 2.307629 0.000000 1.495977 2.385551 2.342122 2.348185 0.000000 2.139277 2.726939 3.267272 2.613176 1.024403 0.000000 2.143093 2.708327 2.622091 3.278975 1.032690 1.673821 0.000000 3.786700 3.270892 3.432970 5.132352 4.114847 4.799724 3.510211 0.000000 2.864307 2.904244 1.865880 3.949056 3.709152 4.615113 3.534188 2.170956 0.000000 4.139776 4.039473 5.450496 3.346608 4.441325 3.821912 5.287169 7.242479 6.760554 0.000000 3.431941 3.677772 3.540133 4.706013 2.539590 3.045278 1.507181 3.046047 3.768823 6.631233 0.000000 4.110795 4.257127 4.417185 5.306077 3.031797 3.251460 2.060552 3.718541 4.688415 6.820791 0.965957 0.000000 3.465590 3.758056 4.731698 3.540301 2.567735 1.544058 3.083831 6.052926 6.062714 3.261085 4.220418 4.124327 0.000000 3.877957 3.841810 5.166300 4.135482 3.047855 2.079861 3.343874 5.943625 6.268063 3.489893 4.247521 4.014892 0.966172 0.000000 3.501639 3.410827 3.543685 4.874842 2.982297 3.514410 2.032072 2.158753 3.331579 6.763423 0.991629 1.563063 4.682738 4.582931 0.000000 3.443354 3.691767 4.790977 3.169127 2.931796 2.003145 3.654235 6.408715 6.207827 2.308801 4.932773 4.953731 0.986647 1.555233 5.305841 0.000000 3.730092 3.538238 2.825493 4.867351 4.474387 5.347917 4.139684 1.778023 0.971572 7.516174 4.058368 4.931549 6.763314 6.868292 3.443524 6.960021 0.000000 4.104682 3.706889 3.294760 5.097559 5.066427 5.880792 4.847587 2.313814 1.537024 7.590314 4.883573 5.725145 7.226940 7.299558 4.210221 7.317857 0.965656 0.000000 4.095866 3.494925 4.010274 5.469526 4.143609 4.676706 3.411718 0.984331 3.054479 7.243944 2.708412 3.163210 5.783728 5.547903 1.719863 6.238342 2.757182 3.270709 0.000000 3.968870 3.084403 4.157085 5.257476 4.124692 4.503408 3.538257 1.546351 3.372129 6.653232 3.127240 3.471438 5.449825 5.114515 2.201054 5.823439 3.181579 3.490206 0.965475 0.000000 3.721840 3.938609 5.008551 2.838312 3.860964 3.236806 4.777281 7.101836 6.498389 0.965636 6.193064 6.402206 2.736450 3.213733 6.447239 1.767251 7.317067 7.492070 7.124846 6.643224 0.000000 2.911150 3.238376 4.130003 1.903092 3.311489 2.918385 4.274846 6.430703 5.641317 1.537476 5.730315 6.073908 2.917837 3.461885 5.941153 2.096005 6.487789 6.648216 6.560781 6.135904 0.971216 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,-.7671,-.3052;.0285,-.6741,1.0501;.7532,-1.359,-1.0253;-1.4802,-1.5218,-.4678;-.5413,.5883,-.8921;-1.3497,1.0878,-.5095;.279,1.2154,-.874;3.1713,.2079,.8409;2.4651,-1.5009,-.2968;-3.9713,-.7084,1.6137;1.501,2.0976,-.8671;1.2637,3.0148,-.6788;-2.6126,1.7958,.027;-2.3916,2.3007,.8206;2.0681,1.8016,-.1094;-3.1634,1.0392,.3394;3.3547,-1.3871,.0768;3.4408,-2.0878,.7357;3.0208,1.1287,1.1545;2.441,1.0389,1.9213;-3.889,-.5387,.6667;-3.1174,-1.0559,.3833; 1.2115175 0.5241714 0.4346899 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= 498 RedAO= T EigKep= 5.33D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.592814795440 -783.609870744170 -0.017055948730 -783.627208092322 -0.017337348152 -783.627346963863 -0.000138871541 -783.627356816538 -0.000009852675 -783.627357627538 -0.000000811000 -783.627357659883 -0.000000032345 -783.627357669290 -0.000000009407 -783.627357669312 -0.000000000022 -783.627357669347 -0.000000000035 -783.627357669 10 7.809456835689e+02 -3.187244452245e+03 9.586471736819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2443.600S Wed Oct 12 19:34:15 2022 -24.65567 -24.65528 -24.64693 -19.16457 -19.13749 -19.13609 -19.13481 -19.13268 -19.12641 -6.86371 -1.20873 -1.16781 -1.16167 -1.06445 -1.02984 -1.02624 -1.01971 -1.01430 -1.00567 -0.59518 -0.58384 -0.54979 -0.54427 -0.53960 -0.53724 -0.53158 -0.53017 -0.50692 -0.50219 -0.44125 -0.43162 -0.43058 -0.42030 -0.41357 -0.40892 -0.40532 -0.40477 -0.39299 -0.38868 -0.37941 -0.37045 -0.33969 -0.33701 -0.33009 -0.32968 -0.32565 -0.00643 0.01404 0.02390 0.03288 0.06450 0.07484 0.07914 0.09653 0.10314 0.12252 0.12765 0.13222 0.13946 0.14656 0.15305 0.15828 0.15928 0.16497 0.16529 0.17037 0.18178 0.18482 0.19645 0.19782 0.20333 0.21595 0.21854 0.22580 0.23611 0.24166 0.24542 0.25339 0.25682 0.25965 0.26732 0.27116 0.27750 0.27927 0.28854 0.29833 0.30102 0.30536 0.31657 0.33103 0.33811 0.35151 0.36003 0.37227 0.37573 0.39784 0.40917 0.41473 0.42635 0.43186 0.44952 0.46262 0.47809 0.48595 0.49375 0.50264 0.50757 0.51212 0.52388 0.53667 0.53905 0.55673 0.55944 0.56648 0.57641 0.59048 0.60528 0.61180 0.62342 0.63933 0.65017 0.65421 0.66951 0.67413 0.69008 0.70260 0.71620 0.73094 0.74202 0.74319 0.76601 0.76966 0.79821 0.80548 0.81309 0.82016 0.83181 0.83966 0.84418 0.85449 0.86302 0.88082 0.89316 0.90565 0.91833 0.93152 0.93745 0.95140 0.97062 0.97119 0.97996 0.98703 1.00601 1.01459 1.02286 1.02647 1.03333 1.03988 1.04997 1.06355 1.07520 1.08839 1.10016 1.10273 1.11239 1.11787 1.12607 1.13245 1.15364 1.17082 1.17339 1.18805 1.19407 1.20755 1.21237 1.21770 1.23049 1.23602 1.24895 1.26871 1.28234 1.29056 1.29280 1.30355 1.31455 1.32246 1.32776 1.33662 1.34642 1.35190 1.37410 1.39657 1.40072 1.42758 1.43029 1.44088 1.44577 1.45427 1.47157 1.47955 1.48415 1.50909 1.51226 1.52947 1.54680 1.55892 1.57423 1.57958 1.59505 1.61086 1.61911 1.62322 1.63685 1.64443 1.65655 1.66781 1.68130 1.69181 1.70537 1.72578 1.72664 1.77397 1.79123 1.81448 1.81823 1.83523 1.86527 1.87922 1.91926 1.94400 2.00784 2.02299 2.03945 2.09155 2.13448 2.16903 2.17021 2.22152 2.25458 2.26657 2.28228 2.31495 2.32986 2.34440 2.41992 2.52286 2.57527 2.62272 2.63475 2.68062 2.69188 2.71192 2.73690 2.77105 2.77947 2.78521 2.80187 2.81668 2.82545 2.84838 2.86892 2.89933 2.96289 3.06637 3.11738 3.12424 3.12921 3.16565 3.16787 3.17077 3.19194 3.22477 3.26708 3.29756 3.30721 3.31152 3.32324 3.34428 3.34957 3.37778 3.39144 3.40182 3.41581 3.43528 3.44224 3.45783 3.47853 3.48717 3.49380 3.51768 3.52459 3.54316 3.59052 3.61332 3.65536 3.68713 3.70729 3.72737 3.78644 3.81188 3.81617 3.85289 4.01555 4.02005 4.02394 4.04410 4.05347 4.08961 4.12581 4.13450 4.15172 4.16817 4.18866 4.21082 4.23452 4.28285 4.29057 4.32198 4.33723 4.35741 4.45154 4.61274 4.62330 4.62622 4.63470 4.64819 4.65483 4.66137 4.67520 4.68612 4.72040 4.73046 4.74190 4.74690 4.76619 4.79612 4.80497 4.82614 4.84591 4.84967 4.87017 4.88510 4.89260 4.94206 4.95445 4.95916 4.99416 5.00900 5.01699 5.03866 5.04138 5.05811 5.08975 5.10458 5.11212 5.12466 5.15211 5.16181 5.17512 5.18497 5.20142 5.20674 5.24876 5.26720 5.28825 5.29638 5.30062 5.31456 5.32340 5.35216 5.36032 5.37484 5.39891 5.40834 5.43337 5.43915 5.44095 5.45376 5.49335 5.53533 5.55518 5.56822 5.58252 5.59376 5.59894 5.60892 5.63425 5.66673 5.68209 5.69579 5.71551 5.72105 5.75183 5.75579 5.80659 5.81174 5.81449 5.87823 5.91075 5.93954 6.08446 6.41142 6.45354 6.47360 6.51346 6.52846 6.57114 6.64184 6.64247 6.64464 6.65299 6.69644 6.71110 6.72371 6.74644 6.75935 6.79348 6.85739 6.90452 6.91561 6.93247 6.94259 6.95151 6.97990 6.99530 7.00014 7.00931 7.03175 7.03677 7.06102 7.07913 7.09980 7.14526 7.16549 7.22614 7.34913 7.36439 7.39309 7.43233 7.45896 7.64396 8.04565 8.05036 14.35672 14.37259 14.38282 14.38676 14.39302 14.39850 14.40454 14.41454 14.42012 14.42200 14.43942 14.44213 14.44757 14.45506 14.45906 14.46334 14.48101 14.57487 14.66562 14.67020 14.67411 14.67755 14.68221 14.78166 14.94377 15.03927 15.04535 15.06757 15.07442 15.07680 15.99765 19.32504 19.34323 19.35431 19.36357 19.37511 19.38576 19.40014 19.43520 19.44995 19.46694 19.48276 19.56133 19.57208 19.61027 19.62663 49.99782 50.00882 50.02239 50.02946 50.03905 50.10947 66.98114 67.06114 67.06914 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 B F F F O H H H H H O H O H H H O H O H O H 1.275185 -0.447229 -0.462599 -0.466140 -1.207168 0.687075 0.685959 0.474830 0.383319 0.291343 -0.829294 0.298854 -0.791079 0.289345 0.525450 0.490040 -0.712418 0.292528 -0.743520 0.277729 -0.703010 0.390799 -0.00000 -1.8706 3.8667 6.4722 7.7679 -75.2879 -50.2246 -58.5113 -6.7943 -5.2588 -1.2360 -13.9466 11.1167 2.8300 -6.7943 -5.2588 -1.2360 -29.1975 28.3777 25.1844 12.8646 -28.6869 54.8382 -16.7341 -1.0865 19.1814 -14.7933 -2373.2070 -545.6479 -248.8468 -82.5714 -106.5988 -24.0110 -11.6620 -14.9618 10.7383 -435.7272 -299.1193 -156.4668 -47.5041 -10.4556 -8.3367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6273577 RMSD=2.568e-09 Dipole=-1.9228591,-1.4709776,1.8651109 Quadrupole=-7.1350796,5.7515244,1.3835552,7.6188148,-4.3295221,3.4684926 PG=C01 [X(B1F3H12O6)] 0 0.8245647343 0.402098653 0.1036605008 0 -0.2528891643 0.6280509304 0.9662036616 0 0.9506667371 1.4700975869 -0.8068916085 0 2.0147300685 0.2527867587 0.8396428015 0 0.617896919 -0.8455822158 -0.6954187334 0 0.6003132981 -1.7105854338 -0.1469096579 0 -0.2061010898 -0.8269457568 -1.3176159993 0 -2.4445233659 1.8697424807 -1.120343209 0 -0.4355633934 2.6910659303 -1.0697802257 0 1.7855162234 -1.7830811679 3.4858646156 0 -1.3940845355 -0.7599476705 -2.242711601 0 -1.8483559004 -1.6114310143 -2.2837712829 0 0.6483213199 -3.0096000553 0.6863794358 0 -0.2334834292 -3.2132658009 1.0246527684 0 -2.0404298236 -0.1252486633 -1.8393226832 0 1.1775219473 -2.7373448542 1.4733329444 0 -1.250828961 3.1785032492 -1.2739836787 0 -1.3404971775 3.8251448743 -0.5624321307 0 -3.0289287653 1.0777544382 -1.1088560882 0 -3.1099513155 0.8416220234 -0.1762157465 0 2.2298286855 -1.9299143279 2.6411873444 0 2.2173891329 -1.0669851314 2.1956995592