Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF82 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0246,-1.2754,.3445;.915,-2.3114,.2572;-1.2928,-1.8278,.5364;.299,-.4227,1.3926;-.0016,-.453,-.8984;-1.045,.7723,-.8287;1.3499,.1415,-1.2061;4.2406,-.9495,.3242;-1.4891,3.3882,1.593;-4.3115,.024,-.4688;2.3057,.4822,-1.3908;2.4228,1.3112,-.9015;-1.7275,1.5043,-.7116;-1.3547,2.1518,-.0001;2.97,-.2379,-.9817;-2.5695,1.0511,-.3285;-.7721,3.0689,1.0319;-.2325,2.5214,1.6151;3.7655,-1.2781,-.4497;3.1292,-1.9157,-.0974;-3.753,.3278,.2569;-3.3922,-.4812,.6402;-.2554,-.964,-1.6795; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141319/Gau-5040.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141319/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF82 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4013 1.3966 1.3894 1.4905 1.6108 1.5083 0.9672 1.0077 1.0313 0.9658 0.9648 0.9648 0.9697 1.0617 1.0317 1.0301 1.4985 1.4135 1.5055 0.9649 0.9672 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9698 110.1558 110.2231 110.5226 110.2907 106.6654 111.9434 113.6665 112.2008 106.8223 105.4752 106.1736 107.7006 106.667 108.0457 106.9411 106.0921 108.364 108.3027 104.584 106.6443 109.1474 104.8346 104.5924 108.2913 104.5492 105.2574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 17 2 1 1 18 17 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7723 178.3939 176.0078 176.919 184.8027 176.5447 179.1009 177.088 179.8514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -178.7152 -57.5686 62.9182 60.9171 -177.9363 -57.4495 -59.1384 62.0082 -177.505 -85.3332 29.8267 38.9089 154.0689 151.7942 -93.0459 69.2503 -44.8881 -55.4356 -169.574 -169.0489 76.8127 -111.9235 -0.4912 3.3208 114.7531 -142.5784 -30.4941 -28.8574 83.2269 -89.7494 21.2306 156.5021 -92.5179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 678.3647559481 23 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= 298 RedAO= T EigKep= 1.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 46 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00289 0.00439 0.00537 0.00695 0.01050 0.01331 0.02091 0.02643 0.02875 0.03008 0.03868 0.04065 0.04100 0.04402 0.04590 0.04972 0.05258 0.05808 0.06245 0.06509 0.06789 0.07090 0.07609 0.08034 0.08662 0.09381 0.09792 0.09998 0.10509 0.10761 0.11901 0.12851 0.13902 0.14214 0.16075 0.16191 0.16577 0.18565 0.25274 0.26045 0.27239 0.33949 0.36604 0.37503 0.40596 0.42231 0.42794 0.43670 0.45591 0.46188 0.47490 0.53927 0.54191 0.54366 0.54486 0.55013 0.55211 0.57157 0.59462 0.82355 0.94395 1.47807 -8.25210568e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68215 2.68263 2.66230 2.78166 3.05340 3.03400 1.82622 1.91176 1.91533 1.82705 1.82755 1.82702 1.89173 1.94731 1.89271 1.95070 3.17850 2.90222 2.88327 1.83281 1.83976 1.83941 1.90095 1.90504 1.93415 1.90413 1.93417 1.88496 1.94631 1.94683 1.97030 1.59495 1.98899 1.98611 1.80510 1.80218 1.89136 1.80464 1.80357 1.89250 2.12161 1.86190 1.78789 1.94788 1.83911 1.78180 1.95071 1.84294 1.78839 2.86781 2.92587 2.81570 2.96166 2.95159 3.26382 2.94240 3.05052 3.02411 3.19615 -2.97002 -1.21463 1.04749 1.20059 2.95598 -1.06508 -0.88417 0.87122 3.13334 -1.31431 0.60212 0.65050 2.56693 2.71325 -1.65350 1.31818 -0.59801 -0.64615 -2.56234 -2.70620 1.66080 -2.18469 -0.24817 -0.31623 1.62029 2.85254 -1.32522 -1.60253 0.50290 -1.77813 0.15627 2.64090 -1.70789 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00003 -0.00004 0.00023 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00014 -0.00003 -0.00005 0.00031 -0.00056 0.00024 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00025 -0.00014 0.00003 0.00010 -0.00014 -0.00007 -0.00001 0.00004 0.00012 0.00004 -0.00006 0.00003 0.00049 -0.00004 -0.00001 0.00003 0.00000 0.00008 0.00000 -0.00002 0.00021 -0.00001 0.00006 -0.00022 0.00010 -0.00011 0.00003 -0.00006 -0.00011 -0.00002 0.00016 0.00004 0.00020 -0.00001 0.00000 0.00016 -0.00004 0.00002 0.00019 -0.00002 -0.00023 -0.00009 0.00006 0.00019 -0.00005 0.00008 -0.00011 -0.00013 -0.00002 -0.00004 0.00005 0.00002 -0.00008 -0.00000 -0.00000 0.00007 0.00002 0.00029 -0.00009 0.00019 0.00005 0.00011 0.00005 0.00010 -0.00000 -0.00004 -0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00000 -0.00005 0.00003 -0.00002 -0.00000 0.00007 -0.00022 -0.00005 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00007 -0.00002 -0.00001 0.00010 0.00002 0.00000 0.00007 0.00008 0.00009 0.00001 0.00002 0.00027 -0.00007 -0.00011 0.00003 -0.00002 -0.00004 0.00001 -0.00004 -0.00002 -0.00025 -0.00006 0.00036 -0.00009 0.00011 0.00016 -0.00002 0.00025 -0.00010 0.00007 0.00013 0.00007 0.00002 0.00014 0.00008 0.00003 0.00013 0.00007 0.00002 -0.00002 0.00007 -0.00006 0.00003 0.00005 0.00014 0.00011 0.00011 0.00021 0.00021 0.00014 0.00014 -0.00001 -0.00006 0.00002 -0.00002 -0.00015 -0.00026 -0.00002 -0.00013 0.00054 0.00048 0.00041 0.00035 0.00002 -0.00006 0.00003 -0.00005 -0.00008 0.00024 0.00000 -0.00000 -0.00008 0.00000 -0.00001 -0.00001 -0.00004 0.00017 -0.00005 -0.00005 0.00038 -0.00078 0.00019 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00008 0.00001 0.00023 -0.00022 0.00001 0.00008 -0.00004 -0.00005 -0.00000 0.00011 0.00020 0.00012 -0.00005 0.00005 0.00076 -0.00010 -0.00012 0.00005 -0.00001 0.00004 0.00001 -0.00006 0.00019 -0.00025 -0.00000 0.00013 0.00001 -0.00000 0.00018 -0.00008 0.00014 -0.00011 0.00024 0.00017 0.00027 0.00001 0.00014 0.00025 -0.00001 0.00015 0.00025 -0.00000 -0.00024 -0.00002 0.00000 0.00022 0.00000 0.00023 0.00000 -0.00003 0.00019 0.00017 0.00019 0.00016 -0.00009 -0.00006 0.00002 0.00005 -0.00013 0.00003 -0.00010 0.00006 0.00059 0.00059 0.00046 0.00045 2.68216 2.68257 2.66233 2.78161 3.05332 3.03424 1.82623 1.91175 1.91525 1.82705 1.82755 1.82701 1.89169 1.94748 1.89266 1.95065 3.17888 2.90144 2.88346 1.83279 1.83977 1.83939 1.90093 1.90503 1.93415 1.90409 1.93426 1.88497 1.94654 1.94661 1.97031 1.59503 1.98896 1.98606 1.80509 1.80229 1.89156 1.80476 1.80352 1.89255 2.12237 1.86179 1.78777 1.94793 1.83910 1.78184 1.95073 1.84288 1.78858 2.86755 2.92587 2.81583 2.96166 2.95159 3.26400 2.94232 3.05067 3.02400 3.19639 -2.96986 -1.21436 1.04750 1.20073 2.95623 -1.06509 -0.88402 0.87148 3.13334 -1.31455 0.60210 0.65050 2.56715 2.71326 -1.65327 1.31818 -0.59804 -0.64596 -2.56218 -2.70601 1.66096 -2.18478 -0.24823 -0.31622 1.62034 2.85241 -1.32518 -1.60263 0.50296 -1.77753 0.15685 2.64137 -1.70743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001134 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.041252e-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 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4193 1.4196 1.4088 1.472 1.6158 1.6055 0.9664 1.0117 1.0135 0.9668 0.9671 0.9668 1.0011 1.0305 1.0016 1.0323 1.682 1.5358 1.5258 0.9699 0.9736 0.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9167 109.151 110.8188 109.0989 110.82 108.0003 111.5152 111.545 112.89 91.3837 113.961 113.7956 103.4245 103.2572 108.367 103.398 103.3371 108.4322 121.5592 106.6789 102.4383 111.6051 105.3735 102.0896 111.7675 105.5926 102.467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 17 2 1 1 18 17 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.3132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.6401 161.3277 169.6904 169.1138 187.0032 168.5872 174.7821 173.2687 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -170.1699 -69.5932 60.0168 68.7886 169.3652 -61.0248 -50.6592 49.9174 179.5274 -75.3044 34.4991 37.2706 147.0741 155.458 -94.7385 75.526 -34.2637 -37.0217 -146.8114 -155.0537 95.1566 -125.1736 -14.219 -18.1188 92.8358 163.4385 -75.9294 -91.8182 28.814 -101.8791 8.9535 151.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0216397244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0246,-1.2754,.3445;.915,-2.3114,.2572;-1.2928,-1.8278,.5364;.299,-.4227,1.3926;-.0017,-.453,-.8984;-1.045,.7723,-.8287;1.3499,.1415,-1.2061;4.2406,-.9495,.3242;-1.4891,3.3882,1.593;-4.3115,.024,-.4688;2.3057,.4822,-1.3908;2.4228,1.3112,-.9015;-1.7275,1.5043,-.7116;-1.3548,2.1518,-.0001;2.97,-.2379,-.9817;-2.5695,1.0511,-.3285;-.7721,3.0689,1.0319;-.2325,2.5214,1.6151;3.7655,-1.2781,-.4497;3.1292,-1.9157,-.0974;-3.753,.3278,.2569;-3.3922,-.4812,.6402;-.2554,-.964,-1.6795; 0.000000 1.401290 0.000000 1.396565 2.277350 0.000000 1.389389 2.288175 2.289387 0.000000 1.490488 2.372579 2.369737 2.310785 0.000000 2.571126 3.811784 2.947066 2.858017 1.610820 0.000000 2.510227 2.889132 3.728067 2.859354 1.508273 2.505170 0.000000 4.277680 3.594311 5.606742 4.117696 4.442732 5.677241 3.447907 0.000000 5.045060 6.328401 5.325512 4.214235 4.813932 3.592314 5.141556 7.297533 0.000000 4.552733 5.770360 3.681254 4.992052 4.357368 3.370374 5.710413 8.643763 4.851265 0.000000 3.395643 3.529012 4.690326 3.548600 2.537874 3.409828 1.031327 2.955450 5.634477 6.696757 0.000000 3.772652 4.091366 5.072168 3.574866 2.998443 3.510209 1.616233 3.149136 5.083199 6.869872 0.969747 0.000000 3.426694 4.741411 3.584591 3.499625 2.616231 1.007698 3.401821 6.535455 2.986074 2.987860 4.215742 4.159165 0.000000 3.692429 5.013782 4.016063 3.361890 3.069672 1.638801 3.579253 6.405550 2.021023 3.672810 4.256782 3.973568 1.031673 0.000000 3.435492 3.171316 4.796242 3.578470 2.980577 4.142922 1.678962 1.956035 6.297630 7.304197 1.061694 1.644833 5.017430 5.037602 0.000000 3.513137 4.877587 3.265839 3.655450 3.029988 1.628509 4.118166 7.127815 3.212734 2.027078 5.021871 5.031836 1.030114 1.671862 5.724846 0.000000 4.461466 5.691571 4.949191 3.669942 4.089438 2.968322 4.252205 6.463364 0.964799 4.904207 4.693906 4.127314 2.529911 1.498544 5.384444 3.025447 0.000000 4.009234 5.149447 4.604747 2.999967 3.901055 3.113187 4.015896 5.807096 1.526642 5.217085 4.431255 3.853380 2.946674 2.001231 4.961149 3.376579 0.964879 0.000000 3.872400 3.113323 5.182790 4.017787 3.882459 5.242949 2.902146 0.965756 7.318285 8.181282 2.472932 2.951509 6.163084 6.179282 1.413473 6.750704 6.456113 5.889330 0.000000 3.248273 2.277033 4.468053 3.529717 3.547258 5.018321 2.937181 1.531852 7.232983 7.698279 2.846208 3.399744 5.971678 6.054702 1.903250 6.428829 6.429696 5.824204 0.967244 0.000000 4.059490 5.362450 3.282876 4.274571 4.002151 2.951207 5.311802 8.095336 4.034441 0.964756 6.280647 6.360059 2.534746 3.024045 6.859526 1.505519 4.123194 4.364754 7.720541 7.247312 0.000000 3.472600 4.695531 2.496263 3.767505 3.723390 3.039428 5.126792 7.653662 4.416046 1.526506 6.125217 6.277236 2.922441 3.390229 6.570137 1.990728 4.429632 4.466501 7.283908 6.717862 0.965202 0.000000 2.060727 2.633639 2.594683 3.168238 0.967245 2.088480 2.005787 4.922291 5.583179 4.346658 2.955310 3.599269 3.032555 3.706329 3.378945 3.352668 4.886980 4.796116 4.216468 3.855407 4.201369 3.931058 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4152,-1.0919,.2648;1.6879,-1.6782,.2759;-.5493,-2.1013,.2267;.2443,-.2973,1.3917;.2714,-.1948,-.9167;-1.1678,.5279,-.9521;1.3099,.8973,-.9776;4.1786,.8283,.9338;-2.9015,2.5051,1.4953;-3.8985,-1.4377,-1.1495;2.0712,1.5928,-.9921;1.7921,2.3469,-.4501;-2.0911,.9292,-.9081;-2.0943,1.5898,-.1157;2.9068,1.1395,-.5194;-2.7298,.1523,-.6856;-2.0521,2.5436,1.0393;-1.4197,2.183,1.6726;3.9717,.4286,.0794;3.5965,-.4364,.2951;-3.5998,-1.024,-.3307;-3.0029,-1.6715,.0644;.3385,-.6773,-1.7523; 1.0709889 0.5396953 0.4284573 -24.64368 -24.64350 -24.64270 -19.19507 -19.17877 -19.16451 -19.15737 -19.15627 -19.14403 -6.85606 -1.20407 -1.15898 -1.15682 -1.09876 -1.08640 -1.05234 -1.04766 -1.04121 -1.02351 -0.59386 -0.58696 -0.58154 -0.57933 -0.57729 -0.56277 -0.55660 -0.55626 -0.53369 -0.50700 -0.50229 -0.45674 -0.44469 -0.43140 -0.42513 -0.42422 -0.41913 -0.41578 -0.41021 -0.39159 -0.38857 -0.37104 -0.37071 -0.35815 -0.35352 -0.35058 -0.34248 -0.01232 0.00955 0.01870 0.02857 0.05183 0.06241 0.08067 0.09084 0.10225 0.11152 0.11975 0.12804 0.12999 0.13875 0.14198 0.15487 0.15662 0.15894 0.16226 0.16734 0.17419 0.17672 0.18753 0.19973 0.20075 0.21609 0.22138 0.22917 0.23934 0.24412 0.24559 0.25136 0.26431 0.27039 0.27363 0.28035 0.28533 0.28798 0.29113 0.29725 0.30716 0.30845 0.31901 0.33686 0.33867 0.34189 0.36364 0.37603 0.37774 0.38969 0.40536 0.41138 0.45266 0.46298 0.47230 0.48837 0.49366 0.49726 0.50702 0.51286 0.51484 0.52379 0.53444 0.54964 0.55359 0.56208 0.57324 0.61334 0.61632 0.63551 0.64232 0.66630 0.68299 0.74919 0.88364 0.91949 0.93074 0.94538 0.94593 0.95463 0.95941 0.97030 0.98323 0.99711 0.99770 1.01271 1.01876 1.03034 1.04423 1.05954 1.08101 1.10010 1.14420 1.16125 1.16735 1.18772 1.20923 1.23637 1.24086 1.27379 1.30257 1.31224 1.32504 1.33549 1.35190 1.35942 1.37405 1.37612 1.38628 1.39250 1.40167 1.41252 1.43311 1.44304 1.46857 1.47418 1.49142 1.50243 1.52053 1.53175 1.55807 1.56404 1.57823 1.60881 1.61562 1.62106 1.64048 1.65372 1.66313 1.68914 1.72360 1.73844 1.79942 1.80768 1.85514 1.89563 1.93145 1.95262 1.96950 1.97712 1.99232 1.99674 2.01923 2.02191 2.03523 2.08110 2.09621 2.14225 2.19707 2.26069 2.27382 2.30776 2.32709 2.35016 2.36282 2.42933 2.53870 2.58061 2.58926 2.60111 2.60430 2.60897 2.65130 2.66731 2.74096 2.77481 2.81261 2.83277 2.85099 2.85391 3.08399 3.09638 3.11719 3.13658 3.14476 3.17013 3.18729 3.19102 3.19781 3.26738 3.27440 3.27902 3.28997 3.29513 3.30000 3.30489 3.46273 3.48069 3.50201 3.63036 3.64073 3.67861 3.77811 3.79656 3.80022 3.80411 3.82049 3.83795 3.84056 3.85604 3.86673 3.86893 3.88325 3.89101 3.89973 3.91482 3.93407 3.97663 3.97778 4.10701 4.25430 4.27258 4.38992 4.65359 4.66015 4.93786 4.94656 4.96088 5.05806 5.13297 5.17592 5.28527 5.33516 5.34857 5.39472 5.53160 5.58097 5.58394 5.58747 5.65767 5.72708 5.77575 5.80023 6.31205 6.31563 6.34155 6.39642 6.40914 6.45180 6.45919 6.59499 6.60767 14.57280 49.84323 49.84645 49.87297 49.88053 49.90693 49.97678 66.82673 66.84338 66.84744 1-A. -1.5240 7.1566 -1.2186 7.4179 -19.5309 -52.0201 -50.1059 11.6775 6.7149 14.4157 21.0214 -11.4678 -9.5536 11.6775 6.7149 14.4157 -12.9771 26.6045 2.3489 -9.1207 20.2978 31.2523 -14.8256 3.0315 7.6360 -18.6423 -1464.2878 -789.9540 -247.8246 78.2051 216.7433 81.4569 32.3901 -2.8123 55.0425 -284.9145 -253.0030 -144.8083 125.1230 -10.2560 -11.0121 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; 0.000000 1.419330 0.000000 1.419588 2.310008 0.000000 1.408829 2.304618 2.304082 0.000000 1.471991 2.380409 2.380636 2.330931 0.000000 2.553840 3.814377 3.029431 2.784054 1.615790 0.000000 2.545632 3.032009 3.804057 2.771891 1.605526 2.305163 0.000000 3.941806 3.374438 5.249884 3.528108 4.341014 5.332053 3.494608 0.000000 4.730990 5.646945 5.634468 3.715343 4.458729 3.714178 3.717142 4.856577 0.000000 4.202606 5.525539 3.387830 4.271801 4.300400 3.383307 5.514477 7.750311 5.692552 0.000000 3.318501 3.650072 4.652892 3.209146 2.593302 3.065496 1.013549 3.089013 3.349185 6.265357 0.000000 3.456781 4.044300 4.710927 2.976910 2.878848 2.898813 1.581301 3.346333 2.348882 5.903343 1.001058 0.000000 3.321283 4.658122 3.641978 3.216241 2.599666 1.011658 3.062494 5.916505 3.339030 3.061107 3.627825 3.205151 0.000000 3.455055 4.713535 4.033299 2.979080 2.878830 1.579932 2.890560 5.393246 2.338178 3.716551 3.200438 2.551187 1.001580 0.000000 3.270724 3.236970 4.685228 3.116915 2.940350 3.752387 1.602555 2.094488 3.828151 6.741126 1.030473 1.647449 4.376538 3.926951 0.000000 3.272867 4.687774 3.226502 3.125003 2.947469 1.603378 3.748156 6.275025 3.816218 2.087286 4.376633 3.931862 1.032266 1.650010 4.986674 0.000000 3.789683 4.739055 4.729686 2.870109 3.499048 2.857263 2.855167 4.333322 0.967100 5.086678 2.650282 1.686868 2.647755 1.681989 3.157283 3.154425 0.000000 3.385115 4.288715 4.278220 2.214562 3.487305 3.082839 3.080600 3.958254 1.553821 4.903059 2.973418 2.121616 2.968628 2.114827 3.207336 3.200463 0.969880 0.000000 3.516367 2.886037 4.874065 3.422170 3.709792 4.851294 2.842500 0.966831 4.957356 7.476910 2.552054 3.067738 5.548865 5.144269 1.535791 5.976621 4.312810 4.064764 0.000000 2.777703 1.952791 4.056346 2.890360 3.225972 4.526373 2.796994 1.543262 5.182324 6.892919 2.848731 3.346242 5.290989 5.015368 1.983123 5.589836 4.425185 4.058773 0.973558 0.000000 3.499743 4.855342 2.878841 3.376236 3.717437 2.846336 4.826410 6.865892 4.877162 0.966816 5.517221 5.105349 2.546011 3.032751 5.938694 1.525762 4.247709 3.983039 6.648463 6.094390 0.000000 2.781279 4.056536 1.948996 2.893782 3.235892 2.801378 4.519629 6.383963 5.162881 1.545348 5.287806 5.014681 2.847977 3.341405 5.586900 1.979045 4.414305 4.042787 6.128509 5.475645 0.973372 0.000000 2.051169 2.627851 2.634911 3.191670 0.966395 2.193851 2.182584 4.926731 5.353983 4.630888 3.186307 3.651970 3.197142 3.654917 3.517532 3.530664 4.406799 4.448584 4.178737 3.651385 4.213840 3.671483 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0003,-1.2175,-.0187;1.1485,-2.0505,.0063;-1.1613,-2.033,.0303;.0171,-.3722,1.1083;-.0064,-.3705,-1.2225;-1.1601,.7582,-1.1472;1.145,.7469,-1.163;3.5234,-.0195,1.2799;.0168,3.3405,1.249;-4.1182,-.3795,.037;1.8135,1.4371,-.8406;1.2854,1.9866,-.1915;-1.8141,1.4509,-.8067;-1.2656,1.9941,-.1686;2.496,.8756,-.3107;-2.4904,.8924,-.2623;.017,2.4818,.8042;.0188,1.8073,1.5011;3.3504,-.2166,.3493;2.7415,-.9762,.3552;-3.2962,-.1585,.4955;-2.7337,-.9493,.4199;-.011,-.8823,-2.0422; 1.0734941 0.7537570 0.5346150 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -5.99596424e-01 2.81562306e+00 -4.79429181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000080823 0.003721773 -0.008197711 0.008266967 -0.006682164 -0.001024083 -0.009683007 -0.002599242 0.001095597 0.002403347 0.006766684 0.007757328 -0.000271457 0.000282880 -0.001710051 0.000311483 -0.000881012 0.000010469 -0.000930027 -0.000785922 0.000676000 0.002185938 0.000906518 0.001590073 -0.002201359 0.002039985 0.001316698 -0.002582479 -0.000263407 -0.001950799 0.000787827 0.000716108 -0.000490360 0.000044517 0.001527150 -0.000126340 0.000093301 0.000632831 0.000191751 -0.001167157 -0.001677236 -0.002208585 -0.001448285 0.001597015 -0.000994300 0.001983701 0.001793234 -0.000702257 0.000893671 0.001505903 -0.000413861 0.002479529 -0.001718822 0.001613482 0.001642855 -0.000994357 -0.000435372 -0.003558784 -0.002738221 0.000868037 -0.001265071 0.001003202 0.000639376 0.002311229 -0.003083358 0.002058255 -0.000215918 -0.001069542 0.000436652 0.009683007 0.002780856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.024884106545 -784.024884510156 -0.000000403610 -784.024884507802 0.000000002354 -784.024884516694 -0.000000008892 -784.024884516751 -0.000000000056 -784.024884516758 -0.000000000007 -784.024884517 6 7.814020715479e+02 -3.281762095204e+03 9.971022143287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT22203.100S Wed Jun 28 12:37:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.992683 -0.435254 -0.458238 -0.443262 -0.871819 0.528808 0.556784 0.335693 0.333395 0.334885 -0.628718 0.368550 -0.772157 0.555264 0.560453 0.530271 -0.610401 0.331311 -0.599025 0.342486 -0.618436 0.338161 0.328564 1.00000 -24.65164 -24.65161 -24.64846 -19.19631 -19.19594 -19.16489 -19.15218 -19.15156 -19.14552 -6.86647 -1.20612 -1.16266 -1.16153 -1.10402 -1.09883 -1.04926 -1.03861 -1.03781 -1.02582 -0.59658 -0.58963 -0.58695 -0.58552 -0.57581 -0.56648 -0.55809 -0.55363 -0.53265 -0.51115 -0.50388 -0.46688 -0.44542 -0.43933 -0.43003 -0.42366 -0.42095 -0.41663 -0.41126 -0.39544 -0.39237 -0.37817 -0.37599 -0.36222 -0.35026 -0.34889 -0.34414 -0.01044 0.01577 0.02029 0.02899 0.05664 0.08022 0.08288 0.09247 0.10423 0.11941 0.12302 0.13298 0.13783 0.14601 0.14987 0.15619 0.16219 0.16838 0.17889 0.18219 0.18315 0.18973 0.19756 0.20762 0.21275 0.22314 0.23446 0.23549 0.23788 0.24113 0.24981 0.25419 0.25924 0.26452 0.26940 0.27766 0.28089 0.28656 0.29238 0.30204 0.32144 0.32327 0.32822 0.34065 0.34860 0.36307 0.36413 0.38537 0.39720 0.41163 0.43235 0.45807 0.45990 0.46707 0.48240 0.49394 0.50475 0.51036 0.51169 0.52052 0.52993 0.53801 0.54238 0.54435 0.56253 0.57807 0.58279 0.61045 0.61503 0.63399 0.63776 0.66865 0.72299 0.76147 0.91010 0.91909 0.92880 0.93740 0.94760 0.95444 0.95979 0.97483 0.99087 1.01225 1.01596 1.03064 1.04428 1.06171 1.06886 1.07910 1.08471 1.11105 1.15250 1.17964 1.19753 1.21499 1.22402 1.25121 1.26455 1.27101 1.27204 1.30339 1.32096 1.33582 1.34868 1.35631 1.36485 1.37752 1.39001 1.39661 1.41356 1.41846 1.42394 1.43714 1.46951 1.47638 1.49387 1.50565 1.51176 1.54920 1.56428 1.56933 1.58752 1.61775 1.62978 1.64759 1.68203 1.68481 1.70433 1.71914 1.74593 1.77090 1.78469 1.80049 1.89205 1.89849 1.91795 1.98270 1.99814 2.00259 2.01159 2.07547 2.08551 2.10313 2.12344 2.16214 2.17053 2.19802 2.25529 2.27246 2.30001 2.31031 2.34813 2.38629 2.40439 2.42454 2.53117 2.57155 2.60367 2.62106 2.65302 2.66936 2.70005 2.73574 2.75258 2.76347 2.80612 2.84614 2.89040 2.94643 3.07484 3.07867 3.10709 3.11877 3.12268 3.13598 3.14873 3.17180 3.19132 3.27103 3.27986 3.28502 3.28813 3.30784 3.31268 3.34947 3.44026 3.45807 3.50276 3.65446 3.67159 3.68347 3.77372 3.79651 3.81093 3.81347 3.82233 3.83097 3.83821 3.84410 3.85398 3.87158 3.88072 3.89490 3.90152 3.92114 3.95405 3.95840 3.96746 4.08977 4.22108 4.24500 4.36295 4.64444 4.65935 4.95343 4.96574 4.98373 5.07584 5.15173 5.18120 5.32490 5.35388 5.37030 5.42123 5.54968 5.58557 5.60317 5.61242 5.61986 5.64490 5.65766 5.70747 6.31806 6.33052 6.38877 6.41405 6.43171 6.46416 6.48188 6.61014 6.63241 14.54662 49.84177 49.85396 49.87954 49.88552 49.91008 49.99750 66.81570 66.85404 66.85560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972965 -0.418803 -0.421232 -0.461139 -0.807672 0.423382 0.433523 0.328079 0.399611 0.341855 -0.607758 0.462048 -0.572387 0.457226 0.531652 0.509481 -0.639800 0.318149 -0.630996 0.326979 -0.652201 0.340994 0.366046 1.00000 -6.02902697e-01 3.70104123e+00 -1.39855052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5324 9.4071 -0.3555 9.5377 -37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494 7.5283 -3.2872 -4.2412 4.2394 11.6017 11.9494 -71.6115 82.1245 -2.5625 -1.4620 -3.8137 14.3862 16.0693 4.3608 26.7606 0.4205 -962.6767 -638.2366 -202.1997 75.5330 153.9456 3.9565 93.7817 27.3907 44.5163 -342.1141 -241.6320 -135.9363 10.7253 2.1100 0.6535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0248845 4.058E-9 1.606E-5 7.1627817,-2.2788084,-4.8839733,2.905555,9.0426978,7.5164262 C01 [X(B1F3H13O6)] -0.1357904 3.7346993 -0.3381406 -0.000025779 -0.000002836 -0.000013428 -0.000000469 -0.000000329 0.000014614 0.000017684 0.000010734 0.000015340 0.000003339 -0.000000305 0.000010406 -0.000015352 0.000013834 0.000000683 0.000003147 -0.000010858 -0.000003094 -0.000003044 -0.000002004 -0.000007733 0.000000344 -0.000001970 -0.000006711 0.000023385 -0.000009081 -0.000009325 0.000004850 -0.000001078 0.000009964 -0.000041157 0.000007876 0.000037657 0.000018929 -0.000029856 -0.000042365 0.000004379 0.000003427 0.000023046 0.000003013 -0.000012398 -0.000014241 0.000037365 -0.000034056 0.000003026 -0.000002592 0.000000666 -0.000005079 -0.000014808 0.000029040 -0.000002736 0.000000545 0.000015884 -0.000023530 -0.000028746 0.000019799 -0.000015250 0.000006254 0.000007012 0.000000245 0.000012060 0.000009622 0.000006164 -0.000005180 0.000010863 0.000011782 0.000001832 -0.000023986 0.000010567 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF82 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; Optimization basicity/ CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF82/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4193 1.4196 1.4088 1.472 1.6158 1.6055 0.9664 1.0117 1.0135 0.9668 0.9671 0.9668 1.0011 1.0305 1.0016 1.0323 1.682 1.5358 1.5258 0.9699 0.9736 0.9734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9167 109.151 110.8188 109.0989 110.82 108.0003 111.5152 111.545 112.89 91.3837 113.961 113.7956 103.4245 103.2572 108.367 103.398 103.3371 108.4322 121.5592 106.6789 102.4383 111.6051 105.3735 102.0896 111.7675 105.5926 102.467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 17 2 1 1 18 17 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.3132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.6401 161.3277 169.6904 169.1138 187.0032 168.5872 174.7821 173.2687 183.1259 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -170.1699 -69.5932 60.0168 68.7886 169.3652 -61.0248 -50.6592 49.9174 179.5274 -75.3044 34.4991 37.2706 147.0741 155.458 -94.7385 75.526 -34.2637 -37.0217 -146.8114 -155.0537 95.1566 -125.1736 -14.219 -18.1188 92.8358 163.4385 -75.9294 -91.8182 28.814 -101.8791 8.9535 151.3126 -97.8548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00251 0.00303 0.00411 0.00564 0.00644 0.00785 0.00799 0.01085 0.01211 0.01503 0.01685 0.01790 0.02073 0.02214 0.02368 0.02527 0.02785 0.03012 0.03267 0.03392 0.03742 0.03908 0.04211 0.04455 0.04533 0.04871 0.05222 0.05594 0.06216 0.06326 0.07379 0.07669 0.07754 0.08651 0.09164 0.09536 0.10798 0.12635 0.15655 0.18193 0.20763 0.25935 0.27528 0.29492 0.33066 0.34230 0.34696 0.35882 0.38064 0.39426 0.40884 0.47361 0.48619 0.48819 0.50971 0.52002 0.52172 0.52229 0.52282 0.63171 0.73517 1.32932 Angle between quadratic step and forces= 58.95 degrees. 1 2 0.00049887 0.00000025 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68215 2.68263 2.66230 2.78166 3.05340 3.03400 1.82622 1.91176 1.91533 1.82705 1.82755 1.82702 1.89173 1.94731 1.89271 1.95070 3.17850 2.90222 2.88327 1.83281 1.83976 1.83941 1.90095 1.90504 1.93415 1.90413 1.93417 1.88496 1.94631 1.94683 1.97030 1.59495 1.98899 1.98611 1.80510 1.80218 1.89136 1.80464 1.80357 1.89250 2.12161 1.86190 1.78789 1.94788 1.83911 1.78180 1.95071 1.84294 1.78839 2.86781 2.92587 2.81570 2.96166 2.95159 3.26382 2.94240 3.05052 3.02411 3.19615 -2.97002 -1.21463 1.04749 1.20059 2.95598 -1.06508 -0.88417 0.87122 3.13334 -1.31431 0.60212 0.65050 2.56693 2.71325 -1.65350 1.31818 -0.59801 -0.64615 -2.56234 -2.70620 1.66080 -2.18469 -0.24817 -0.31623 1.62029 2.85254 -1.32522 -1.60253 0.50290 -1.77813 0.15627 2.64090 -1.70789 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00005 -0.00004 -0.00033 0.00058 0.00001 0.00005 -0.00015 0.00000 -0.00002 -0.00000 -0.00021 0.00048 -0.00007 0.00001 0.00015 -0.00223 -0.00013 -0.00003 0.00001 -0.00002 -0.00003 -0.00006 -0.00001 -0.00003 0.00008 0.00005 0.00010 -0.00031 -0.00018 -0.00010 0.00077 -0.00026 0.00013 0.00014 0.00029 0.00018 -0.00002 0.00008 0.00160 -0.00009 -0.00058 0.00020 0.00004 0.00019 -0.00002 -0.00012 0.00015 0.00003 0.00007 -0.00002 0.00025 -0.00000 0.00021 -0.00030 0.00035 0.00019 -0.00010 0.00059 0.00037 -0.00041 0.00058 0.00036 -0.00042 0.00054 0.00032 -0.00046 -0.00015 0.00018 -0.00011 0.00022 0.00070 0.00103 0.00011 -0.00000 0.00045 0.00033 0.00054 0.00042 -0.00039 -0.00015 -0.00004 0.00020 -0.00020 0.00001 -0.00014 0.00007 0.00056 0.00049 0.00035 0.00028 0.00006 -0.00011 0.00005 -0.00004 -0.00033 0.00058 0.00001 0.00005 -0.00015 0.00000 -0.00002 -0.00000 -0.00021 0.00048 -0.00007 0.00001 0.00015 -0.00223 -0.00013 -0.00003 0.00001 -0.00002 -0.00003 -0.00006 -0.00001 -0.00003 0.00008 0.00005 0.00010 -0.00031 -0.00018 -0.00010 0.00077 -0.00026 0.00013 0.00014 0.00029 0.00018 -0.00002 0.00008 0.00160 -0.00009 -0.00058 0.00020 0.00004 0.00019 -0.00002 -0.00012 0.00015 0.00003 0.00007 -0.00002 0.00025 -0.00000 0.00021 -0.00030 0.00035 0.00019 -0.00010 0.00059 0.00037 -0.00041 0.00058 0.00036 -0.00042 0.00054 0.00032 -0.00046 -0.00015 0.00018 -0.00011 0.00022 0.00070 0.00103 0.00011 -0.00000 0.00045 0.00033 0.00054 0.00042 -0.00039 -0.00015 -0.00004 0.00020 -0.00020 0.00001 -0.00014 0.00007 0.00056 0.00049 0.00035 0.00028 2.68221 2.68253 2.66235 2.78162 3.05307 3.03459 1.82623 1.91180 1.91518 1.82705 1.82753 1.82702 1.89152 1.94779 1.89264 1.95071 3.17865 2.89999 2.88314 1.83278 1.83976 1.83939 1.90093 1.90499 1.93414 1.90410 1.93425 1.88501 1.94641 1.94652 1.97012 1.59485 1.98977 1.98585 1.80522 1.80232 1.89165 1.80481 1.80356 1.89258 2.12321 1.86181 1.78730 1.94807 1.83916 1.78199 1.95069 1.84282 1.78854 2.86784 2.92594 2.81568 2.96190 2.95159 3.26403 2.94210 3.05087 3.02430 3.19605 -2.96944 -1.21426 1.04708 1.20117 2.95634 -1.06550 -0.88363 0.87155 3.13289 -1.31446 0.60230 0.65039 2.56715 2.71396 -1.65247 1.31829 -0.59802 -0.64570 -2.56201 -2.70566 1.66122 -2.18508 -0.24832 -0.31627 1.62049 2.85234 -1.32521 -1.60267 0.50297 -1.77757 0.15676 2.64125 -1.70760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001754 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.168467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4193 1.4196 1.4088 1.472 1.6158 1.6055 0.9664 1.0117 1.0135 0.9668 0.9671 0.9668 1.0011 1.0305 1.0016 1.0323 1.682 1.5358 1.5258 0.9699 0.9736 0.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9167 109.151 110.8188 109.0989 110.82 108.0003 111.5152 111.545 112.89 91.3837 113.961 113.7956 103.4245 103.2572 108.367 103.398 103.3371 108.4322 121.5592 106.6789 102.4383 111.6051 105.3735 102.0896 111.7675 105.5926 102.467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 17 2 1 1 18 17 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.3132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.6401 161.3277 169.6904 169.1138 187.0032 168.5872 174.7821 173.2687 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -170.1699 -69.5932 60.0168 68.7886 169.3652 -61.0248 -50.6592 49.9174 179.5274 -75.3044 34.4991 37.2706 147.0741 155.458 -94.7385 75.526 -34.2637 -37.0217 -146.8114 -155.0537 95.1566 -125.1736 -14.219 -18.1188 92.8358 163.4385 -75.9294 -91.8182 28.814 -101.8791 8.9535 151.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 719.2481681036 23 23 23 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) -0.0257261269 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.419330 0.000000 1.419588 2.310008 0.000000 1.408829 2.304618 2.304082 0.000000 1.471991 2.380409 2.380636 2.330931 0.000000 2.553840 3.814377 3.029431 2.784054 1.615790 0.000000 2.545632 3.032009 3.804057 2.771891 1.605526 2.305163 0.000000 3.941806 3.374438 5.249884 3.528108 4.341014 5.332053 3.494608 0.000000 4.730990 5.646945 5.634468 3.715343 4.458729 3.714178 3.717142 4.856577 0.000000 4.202606 5.525539 3.387830 4.271801 4.300400 3.383307 5.514477 7.750311 5.692552 0.000000 3.318501 3.650072 4.652892 3.209146 2.593302 3.065496 1.013549 3.089013 3.349185 6.265357 0.000000 3.456781 4.044300 4.710927 2.976910 2.878848 2.898813 1.581301 3.346333 2.348882 5.903343 1.001058 0.000000 3.321283 4.658122 3.641978 3.216241 2.599666 1.011658 3.062494 5.916505 3.339030 3.061107 3.627825 3.205151 0.000000 3.455055 4.713535 4.033299 2.979080 2.878830 1.579932 2.890560 5.393246 2.338178 3.716551 3.200438 2.551187 1.001580 0.000000 3.270724 3.236970 4.685228 3.116915 2.940350 3.752387 1.602555 2.094488 3.828151 6.741126 1.030473 1.647449 4.376538 3.926951 0.000000 3.272867 4.687774 3.226502 3.125003 2.947469 1.603378 3.748156 6.275025 3.816218 2.087286 4.376633 3.931862 1.032266 1.650010 4.986674 0.000000 3.789683 4.739055 4.729686 2.870109 3.499048 2.857263 2.855167 4.333322 0.967100 5.086678 2.650282 1.686868 2.647755 1.681989 3.157283 3.154425 0.000000 3.385115 4.288715 4.278220 2.214562 3.487305 3.082839 3.080600 3.958254 1.553821 4.903059 2.973418 2.121616 2.968628 2.114827 3.207336 3.200463 0.969880 0.000000 3.516367 2.886037 4.874065 3.422170 3.709792 4.851294 2.842500 0.966831 4.957356 7.476910 2.552054 3.067738 5.548865 5.144269 1.535791 5.976621 4.312810 4.064764 0.000000 2.777703 1.952791 4.056346 2.890360 3.225972 4.526373 2.796994 1.543262 5.182324 6.892919 2.848731 3.346242 5.290989 5.015368 1.983123 5.589836 4.425185 4.058773 0.973558 0.000000 3.499743 4.855342 2.878841 3.376236 3.717437 2.846336 4.826410 6.865892 4.877162 0.966816 5.517221 5.105349 2.546011 3.032751 5.938694 1.525762 4.247709 3.983039 6.648463 6.094390 0.000000 2.781279 4.056536 1.948996 2.893782 3.235892 2.801378 4.519629 6.383963 5.162881 1.545348 5.287806 5.014681 2.847977 3.341405 5.586900 1.979045 4.414305 4.042787 6.128509 5.475645 0.973372 0.000000 2.051169 2.627851 2.634911 3.191670 0.966395 2.193851 2.182584 4.926731 5.353983 4.630888 3.186307 3.651970 3.197142 3.654917 3.517532 3.530664 4.406799 4.448584 4.178737 3.651385 4.213840 3.671483 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0003,-1.2175,-.0187;1.1485,-2.0505,.0063;-1.1613,-2.033,.0303;.0171,-.3722,1.1083;-.0064,-.3705,-1.2225;-1.1601,.7582,-1.1472;1.145,.7469,-1.163;3.5234,-.0195,1.2799;.0168,3.3405,1.249;-4.1182,-.3795,.037;1.8135,1.4371,-.8406;1.2854,1.9866,-.1915;-1.8141,1.4509,-.8067;-1.2656,1.9941,-.1686;2.496,.8756,-.3107;-2.4904,.8924,-.2623;.017,2.4818,.8042;.0188,1.8073,1.5011;3.3504,-.2166,.3493;2.7415,-.9762,.3552;-3.2962,-.1585,.4955;-2.7337,-.9493,.4199;-.011,-.8823,-2.0422; 1.0734941 0.7537570 0.5346150 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= 298 RedAO= T EigKep= 1.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024884516783 -784.024884517 1 7.814020677701e+02 -3.281762093825e+03 9.971022167277e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.97D+01 9.43D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.48D+00 1.53D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.18D-02 1.97D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.00D-05 7.49D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.16D-07 3.61D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.26D-10 1.27D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.15D-13 3.57D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.35D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.575 0.172 80.668 0.713 1.368 74.489 78.155 0.317 77.907 1.011 2.099 72.133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4017.500S Wed Jun 28 12:47:17 2023 -24.65164 -24.65161 -24.64846 -19.19631 -19.19594 -19.16489 -19.15218 -19.15156 -19.14552 -6.86647 -1.20612 -1.16266 -1.16153 -1.10402 -1.09883 -1.04926 -1.03861 -1.03781 -1.02582 -0.59658 -0.58963 -0.58695 -0.58552 -0.57581 -0.56648 -0.55809 -0.55363 -0.53265 -0.51115 -0.50388 -0.46688 -0.44542 -0.43933 -0.43003 -0.42366 -0.42095 -0.41663 -0.41126 -0.39544 -0.39237 -0.37817 -0.37599 -0.36222 -0.35026 -0.34889 -0.34414 -0.01044 0.01577 0.02029 0.02899 0.05664 0.08022 0.08288 0.09247 0.10423 0.11941 0.12302 0.13298 0.13783 0.14601 0.14987 0.15619 0.16219 0.16838 0.17889 0.18219 0.18315 0.18973 0.19756 0.20762 0.21275 0.22314 0.23446 0.23549 0.23788 0.24113 0.24981 0.25419 0.25924 0.26452 0.26940 0.27766 0.28089 0.28656 0.29238 0.30204 0.32144 0.32327 0.32822 0.34065 0.34860 0.36307 0.36413 0.38537 0.39720 0.41163 0.43235 0.45807 0.45990 0.46707 0.48240 0.49394 0.50475 0.51036 0.51169 0.52052 0.52993 0.53801 0.54238 0.54435 0.56253 0.57807 0.58279 0.61045 0.61503 0.63399 0.63776 0.66865 0.72299 0.76147 0.91010 0.91909 0.92880 0.93740 0.94760 0.95444 0.95979 0.97483 0.99087 1.01225 1.01596 1.03064 1.04428 1.06171 1.06886 1.07910 1.08471 1.11105 1.15250 1.17964 1.19753 1.21499 1.22402 1.25121 1.26455 1.27101 1.27204 1.30339 1.32096 1.33582 1.34868 1.35631 1.36485 1.37752 1.39001 1.39661 1.41356 1.41846 1.42394 1.43714 1.46951 1.47638 1.49387 1.50565 1.51176 1.54920 1.56428 1.56933 1.58752 1.61775 1.62978 1.64759 1.68203 1.68481 1.70433 1.71914 1.74593 1.77090 1.78469 1.80049 1.89205 1.89849 1.91795 1.98270 1.99814 2.00259 2.01159 2.07547 2.08551 2.10313 2.12344 2.16214 2.17053 2.19802 2.25529 2.27246 2.30001 2.31031 2.34813 2.38629 2.40439 2.42454 2.53117 2.57155 2.60367 2.62106 2.65302 2.66936 2.70005 2.73574 2.75258 2.76347 2.80612 2.84614 2.89040 2.94643 3.07484 3.07867 3.10709 3.11878 3.12268 3.13598 3.14873 3.17180 3.19132 3.27103 3.27986 3.28502 3.28813 3.30784 3.31268 3.34947 3.44026 3.45807 3.50276 3.65446 3.67159 3.68347 3.77372 3.79651 3.81093 3.81347 3.82233 3.83097 3.83821 3.84410 3.85398 3.87158 3.88072 3.89490 3.90152 3.92114 3.95405 3.95840 3.96746 4.08977 4.22108 4.24500 4.36295 4.64444 4.65935 4.95343 4.96574 4.98373 5.07584 5.15173 5.18120 5.32490 5.35388 5.37030 5.42123 5.54968 5.58557 5.60317 5.61242 5.61986 5.64490 5.65766 5.70747 6.31806 6.33052 6.38877 6.41405 6.43171 6.46416 6.48188 6.61014 6.63241 14.54662 49.84177 49.85396 49.87954 49.88552 49.91008 49.99750 66.81570 66.85404 66.85560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972965 -0.418804 -0.421232 -0.461139 -0.807672 0.423382 0.433523 0.328079 0.399611 0.341855 -0.607758 0.462048 -0.572387 0.457226 0.531652 0.509481 -0.639800 0.318149 -0.630996 0.326979 -0.652201 0.340994 0.366046 1.00000 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 0.972965 -0.418804 -0.421232 -0.461139 -0.441626 0.819464 0.817701 0.077960 0.024062 0.030648 1.00000 -6.02902466e-01 3.70104121e+00 -1.39854966e-01 8.35747966e+01 1.71821655e-01 8.06682569e+01 7.12529445e-01 1.36798327e+00 7.44889612e+01 -22.6040 -15.1395 -9.4002 -0.0010 0.0007 0.0007 45.2968 62.1478 81.1703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7806 61.3480 81.0413 92.3573 111.1227 126.1224 132.2295 160.4841 163.2785 164.9928 230.2656 235.3995 243.9310 270.1095 281.2040 301.2942 306.0546 339.6431 377.4473 386.8304 402.0408 416.7602 433.3475 462.6841 493.5910 507.7984 511.4564 521.0625 571.5851 617.8378 707.0223 736.3657 763.3754 801.6163 818.6035 891.5797 921.7924 949.3488 973.5798 985.8750 1135.0849 1384.2081 1427.4897 1574.5999 1596.4508 1607.8281 1674.4186 1696.0825 1750.1311 1795.1304 2536.8193 2571.6257 2870.1934 2987.7306 3117.4126 3172.6209 3667.2214 3674.7033 3743.5879 3803.0661 3816.5908 3819.3046 3832.4598 5.7552 9.0590 5.7822 6.0450 8.6147 6.4270 5.9383 6.6604 5.4342 5.6913 2.2569 1.4182 5.4436 3.7681 1.1818 3.9511 4.1056 2.6458 1.7476 2.4128 1.3889 1.1245 1.2040 1.5672 5.8811 6.3897 1.8547 1.5251 1.1902 1.0906 1.0674 4.1200 1.2210 1.1292 1.0354 1.1387 1.2821 3.4060 8.8933 2.3396 1.7136 1.1107 1.1032 1.0837 1.0785 1.0774 1.0414 1.0410 1.0585 1.0523 1.0955 1.0938 1.0793 1.0764 1.0543 1.0550 1.0560 1.0553 1.0473 1.0662 1.0727 1.0724 1.0809 0.0068 0.0201 0.0224 0.0304 0.0627 0.0602 0.0612 0.1011 0.0854 0.0913 0.0705 0.0463 0.1908 0.1620 0.0551 0.2113 0.2266 0.1798 0.1467 0.2127 0.1323 0.1151 0.1332 0.1977 0.8442 0.9708 0.2858 0.2440 0.2291 0.2453 0.3144 1.3163 0.4192 0.4275 0.4088 0.5333 0.6419 1.8086 4.9666 1.3398 1.3008 1.2539 1.3245 1.5830 1.6195 1.6410 1.7203 1.7644 1.9102 1.9980 4.1537 4.2621 5.2387 5.6611 6.0369 6.2569 8.3676 8.3958 8.6474 9.0860 9.2060 9.2168 9.3538 8.8083 1.2609 3.7948 2.5934 7.5450 37.8371 1.3738 14.0039 1.9604 5.6709 344.1858 7.6659 54.0400 26.9865 128.4805 27.5507 111.0539 16.9612 97.7744 29.1711 28.1414 288.5926 175.6127 223.5174 10.5798 23.7348 412.2192 70.8812 142.6242 201.6159 11.8371 10.1358 5.3527 99.0344 133.2246 154.0734 186.6026 653.1147 645.6992 347.6091 303.8101 507.6839 752.0181 174.5919 135.1345 82.7562 72.7235 176.8974 232.1236 157.4503 3133.8520 2708.1181 500.7012 3094.7070 1348.2636 1253.4332 366.4704 350.5475 98.6165 157.5962 214.5472 210.4489 267.6951 -0.01 -0.02 -0.10 0.01 0.02 -0.06 0.01 -0.05 -0.15 -0.08 -0.03 -0.09 0.01 -0.01 -0.09 -0.03 -0.03 -0.06 0.04 -0.02 -0.04 -0.26 0.08 0.28 -0.00 0.04 -0.13 0.06 0.10 0.55 0.03 -0.03 0.00 -0.02 0.00 -0.06 -0.02 -0.04 -0.04 0.01 0.02 -0.11 -0.03 -0.01 0.09 0.06 -0.02 0.09 -0.01 0.03 -0.11 -0.04 0.05 -0.10 -0.11 0.03 0.27 -0.09 0.02 0.20 0.18 0.08 0.33 0.11 0.03 0.26 0.02 0.00 -0.09 0.07 0.01 -0.03 -0.05 -0.16 -0.24 -0.05 0.18 0.17 0.39 0.00 -0.03 -0.01 0.01 -0.03 -0.04 -0.04 0.06 0.01 0.03 -0.09 -0.46 0.09 0.32 0.00 0.02 -0.06 -0.04 -0.13 -0.20 0.02 0.01 -0.07 -0.00 0.06 -0.14 -0.04 -0.05 0.07 -0.03 -0.06 0.09 -0.07 0.01 0.04 -0.07 -0.04 0.03 0.02 0.02 -0.05 0.17 0.02 -0.05 -0.19 0.05 0.28 -0.12 -0.01 0.13 -0.14 -0.07 -0.06 -0.05 -0.02 -0.00 -0.09 0.02 -0.03 -0.04 -0.00 0.00 0.07 0.14 -0.01 0.07 -0.15 0.01 -0.12 0.00 -0.00 -0.15 0.00 0.00 -0.04 0.15 0.10 -0.07 -0.13 -0.08 -0.22 0.22 0.14 0.29 0.03 -0.01 0.04 -0.06 -0.27 -0.01 -0.13 -0.19 0.07 -0.04 -0.21 0.01 0.14 0.19 0.07 0.07 0.20 -0.01 -0.09 -0.13 0.01 0.09 0.13 0.22 0.02 -0.00 0.28 0.03 0.00 -0.06 0.06 0.14 -0.05 0.06 0.16 -0.02 -0.11 -0.13 0.01 -0.08 -0.18 -0.24 0.00 -0.00 0.01 -0.10 0.01 0.01 -0.10 0.01 -0.00 -0.08 0.04 0.03 -0.08 -0.00 -0.00 -0.13 -0.01 0.10 -0.01 -0.05 -0.10 -0.02 -0.06 -0.19 0.34 0.00 0.01 -0.20 0.25 0.00 0.30 0.03 -0.16 0.07 -0.11 -0.18 -0.01 -0.05 0.16 0.06 -0.09 0.16 -0.01 -0.03 -0.10 0.13 -0.11 0.09 0.12 -0.11 0.01 -0.16 0.17 0.01 -0.24 0.10 -0.08 0.26 -0.00 0.00 0.20 -0.01 0.05 0.26 -0.04 -0.04 0.19 0.01 -0.01 -0.14 -0.00 -0.02 -0.01 0.00 -0.16 -0.18 0.22 -0.16 0.16 -0.22 -0.08 -0.01 0.01 0.25 -0.00 0.01 0.04 0.01 0.07 0.01 -0.01 -0.04 -0.07 0.24 -0.03 0.08 0.03 -0.01 0.01 -0.08 -0.04 0.03 0.09 -0.20 0.07 0.13 -0.20 0.04 -0.08 0.21 0.07 -0.10 0.20 0.05 0.17 -0.17 0.06 -0.16 0.17 0.12 0.03 -0.01 0.26 0.04 -0.00 -0.01 0.17 -0.03 0.01 0.17 -0.00 -0.00 -0.18 0.03 -0.01 -0.18 -0.07 0.28 0.00 0.00 0.01 -0.13 0.05 0.01 -0.13 -0.10 0.01 -0.14 -0.07 0.02 -0.26 0.14 -0.00 0.03 0.15 0.07 0.01 0.16 -0.08 0.01 0.18 0.04 -0.02 -0.02 -0.05 0.40 -0.28 -0.03 0.11 -0.07 -0.04 0.04 0.04 0.03 0.17 -0.02 0.04 0.06 0.03 -0.01 0.16 -0.02 -0.01 0.09 0.04 0.01 0.12 0.03 -0.03 0.33 -0.16 -0.01 0.45 -0.05 0.02 0.05 -0.03 0.05 0.03 -0.08 -0.04 0.08 -0.03 -0.05 0.07 -0.05 -0.00 0.13 0.09 0.00 0.00 -0.00 -0.02 -0.05 0.05 0.01 -0.02 0.07 0.02 0.08 -0.06 0.01 -0.08 -0.04 0.10 0.10 -0.04 -0.08 0.10 -0.03 -0.21 -0.22 -0.08 -0.03 0.23 -0.00 0.24 -0.07 0.00 -0.11 0.07 0.05 -0.11 0.06 0.06 0.11 0.06 0.01 0.09 0.07 0.03 -0.17 -0.02 0.04 0.16 -0.03 0.01 -0.02 0.18 0.08 -0.03 0.26 0.15 -0.28 -0.13 -0.09 -0.28 -0.14 -0.11 0.30 -0.13 -0.08 0.26 -0.16 -0.16 0.01 -0.10 -0.03 -0.11 -0.02 -0.03 -0.16 -0.06 -0.10 -0.16 0.02 0.11 -0.02 0.02 -0.06 -0.16 -0.05 -0.05 0.03 0.00 -0.06 0.05 -0.03 0.07 0.31 0.19 0.06 0.27 0.09 -0.06 0.11 -0.08 0.10 -0.04 -0.02 0.17 -0.12 -0.08 0.18 -0.00 -0.00 -0.07 -0.04 0.05 -0.11 0.05 0.05 0.12 0.06 -0.06 -0.04 0.12 0.05 0.01 -0.03 0.11 0.06 0.30 0.19 0.06 0.34 0.16 0.08 0.20 -0.14 -0.04 0.15 -0.17 -0.14 -0.17 -0.06 -0.04 -0.00 -0.03 -0.05 0.04 0.02 0.01 0.03 -0.07 0.02 -0.04 0.06 -0.12 -0.01 -0.10 -0.10 0.08 -0.25 0.05 0.10 0.20 -0.05 0.02 -0.07 -0.03 0.44 0.17 -0.09 -0.15 0.04 -0.11 -0.02 0.15 0.16 -0.15 0.02 0.23 0.06 -0.21 0.01 -0.01 -0.10 -0.08 -0.04 0.07 0.12 -0.01 -0.10 0.03 0.25 0.10 0.03 0.12 0.20 0.13 -0.07 0.02 -0.03 -0.07 0.02 -0.05 -0.24 0.05 0.05 -0.24 0.04 0.17 -0.05 -0.12 -0.08 -0.03 0.04 0.08 -0.03 0.05 -0.05 -0.02 0.02 0.01 -0.04 -0.09 0.18 -0.05 0.14 0.15 0.06 -0.13 -0.01 0.06 0.21 -0.01 -0.19 -0.05 -0.02 0.37 -0.22 0.08 0.02 -0.11 0.15 0.06 0.18 -0.01 0.01 0.09 0.06 -0.04 -0.08 -0.20 -0.14 0.02 -0.25 0.02 0.10 -0.04 -0.02 -0.05 -0.15 0.22 -0.15 -0.07 0.08 -0.27 -0.19 -0.16 -0.00 -0.03 -0.19 0.02 -0.09 0.11 -0.08 -0.02 0.09 -0.09 -0.06 -0.07 0.17 0.12 -0.04 -0.00 -0.01 -0.04 0.01 -0.04 -0.03 -0.03 0.05 -0.05 -0.00 -0.01 -0.05 -0.00 -0.00 0.12 -0.06 0.02 0.13 0.09 -0.03 -0.03 0.06 -0.03 -0.28 -0.02 -0.00 0.30 -0.40 -0.40 0.15 0.03 -0.01 0.17 0.05 -0.03 0.16 0.01 0.00 0.20 -0.02 0.03 0.12 -0.05 0.02 0.13 0.10 -0.02 -0.08 -0.01 -0.01 -0.05 -0.02 -0.01 -0.03 0.05 -0.03 -0.02 0.04 -0.03 -0.05 -0.04 0.06 0.26 0.14 0.41 -0.08 0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.03 0.03 0.01 0.01 -0.03 0.01 -0.01 -0.00 0.02 -0.00 -0.00 -0.08 0.07 -0.02 -0.07 -0.04 0.02 0.03 -0.04 0.01 0.17 -0.01 -0.03 0.37 -0.42 -0.44 -0.09 -0.00 0.02 -0.12 -0.03 0.04 -0.08 0.05 -0.02 -0.07 0.05 -0.03 -0.07 0.04 0.00 -0.06 0.03 0.01 0.05 -0.02 -0.02 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.02 0.01 0.35 0.23 0.45 0.04 -0.00 -0.00 -0.00 0.04 0.05 0.01 0.10 -0.07 -0.02 0.10 -0.07 -0.01 -0.01 0.08 -0.00 0.06 0.02 0.20 -0.23 -0.02 -0.22 -0.22 0.01 -0.15 0.09 0.04 0.01 0.17 0.23 0.09 -0.23 -0.07 -0.13 -0.18 -0.14 0.04 -0.08 -0.13 0.12 -0.20 -0.17 -0.04 -0.08 -0.17 -0.07 -0.11 -0.16 0.07 -0.11 -0.16 0.01 0.17 0.24 -0.01 0.19 0.25 0.05 -0.04 0.03 0.06 -0.05 0.03 -0.03 -0.03 0.04 0.08 0.03 0.27 0.02 0.06 0.02 0.00 0.04 0.02 0.02 0.09 -0.03 -0.02 0.09 -0.04 0.01 -0.02 0.06 -0.01 0.01 -0.01 0.13 -0.07 0.01 -0.10 -0.08 -0.03 0.37 -0.05 -0.06 0.00 0.02 -0.45 -0.03 0.09 -0.03 -0.21 -0.02 0.08 -0.34 -0.11 0.08 0.22 -0.00 0.07 0.32 -0.08 0.09 -0.18 0.07 0.06 0.18 0.09 0.04 -0.01 -0.13 -0.17 0.00 0.08 0.04 -0.01 -0.03 0.01 -0.07 0.03 0.22 -0.02 -0.05 0.03 -0.07 -0.06 -0.12 -0.05 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.72 0.17 -0.20 0.01 -0.00 0.07 0.00 -0.02 0.01 0.04 -0.03 0.00 0.04 -0.00 -0.03 -0.03 -0.00 -0.02 -0.05 0.01 -0.02 0.01 -0.05 0.04 -0.03 -0.01 -0.01 0.01 0.02 0.03 0.01 -0.01 -0.01 -0.07 0.02 -0.01 -0.18 0.12 0.57 0.00 0.00 -0.00 0.02 0.01 0.01 -0.05 0.00 -0.00 0.03 -0.01 0.00 0.01 -0.05 0.10 0.03 -0.00 -0.08 0.09 0.02 -0.02 -0.03 0.00 0.01 0.03 0.09 -0.01 0.00 -0.04 -0.01 -0.23 0.09 -0.01 0.13 0.00 0.04 -0.28 -0.24 0.39 -0.00 -0.09 0.07 -0.00 -0.10 0.08 0.05 0.21 -0.16 0.04 0.19 -0.12 0.00 -0.15 0.05 0.01 0.38 -0.21 0.04 0.01 0.02 -0.09 -0.01 0.00 -0.04 0.06 -0.04 0.08 -0.04 -0.14 -0.15 -0.16 0.12 -0.04 -0.05 -0.21 -0.25 0.02 -0.00 -0.01 -0.03 -0.01 -0.04 -0.05 -0.01 0.02 -0.07 0.06 -0.03 0.03 -0.05 0.01 0.02 0.02 0.05 0.03 -0.01 -0.06 0.11 -0.03 0.44 -0.22 0.08 -0.06 -0.05 0.17 -0.12 -0.10 0.17 -0.08 0.23 -0.16 -0.07 0.23 -0.14 0.06 0.08 -0.07 0.04 0.07 -0.03 -0.07 0.38 -0.18 0.03 0.16 -0.10 -0.01 0.02 0.04 0.06 -0.09 -0.07 0.14 -0.18 0.13 -0.11 0.03 0.30 -0.07 -0.07 0.06 -0.04 -0.04 -0.05 0.08 0.07 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.13 0.01 0.02 0.12 -0.13 0.00 -0.00 0.16 -0.00 -0.00 -0.09 0.11 -0.18 -0.11 -0.11 0.20 0.07 0.02 -0.05 -0.11 -0.01 0.01 -0.08 -0.03 0.11 -0.03 -0.07 0.03 0.08 0.04 0.01 -0.02 0.07 -0.03 0.08 -0.02 -0.01 0.01 -0.03 0.04 0.01 0.04 -0.04 0.05 -0.00 -0.00 0.05 -0.01 -0.01 -0.05 0.04 -0.03 -0.03 0.03 0.02 -0.04 -0.04 0.03 -0.05 -0.05 -0.01 0.85 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 -0.04 -0.01 0.05 -0.05 -0.02 0.01 0.09 -0.04 -0.01 0.08 0.06 0.10 -0.05 0.08 -0.12 -0.05 0.12 0.06 -0.07 -0.00 -0.02 -0.25 0.50 0.09 0.19 -0.23 -0.05 -0.06 0.04 0.03 0.11 -0.05 0.05 -0.05 0.02 -0.01 0.11 -0.08 -0.06 -0.02 0.07 0.09 -0.02 0.10 0.00 0.03 -0.05 -0.02 -0.41 -0.47 -0.01 0.02 -0.01 0.06 -0.03 -0.04 0.00 0.00 0.01 -0.06 -0.04 -0.05 0.01 0.16 0.00 -0.00 -0.03 -0.03 0.09 0.09 0.02 -0.09 0.09 0.02 0.00 -0.11 0.04 -0.01 -0.13 -0.09 -0.01 0.05 -0.01 0.02 0.04 -0.00 0.03 -0.17 0.04 0.00 -0.22 0.56 0.04 0.10 -0.13 0.00 0.03 0.01 0.02 0.13 -0.07 -0.01 0.03 0.00 -0.02 0.14 -0.08 -0.02 0.05 0.07 0.04 0.04 0.07 0.00 0.08 -0.02 -0.01 -0.38 -0.45 0.01 -0.01 0.01 0.02 -0.02 -0.10 -0.01 -0.03 0.02 -0.03 -0.03 -0.09 0.00 -0.21 -0.04 0.03 0.00 0.00 0.01 -0.03 -0.04 0.02 0.03 0.04 -0.07 0.00 0.00 0.07 0.00 0.00 0.15 0.05 0.16 0.16 -0.07 -0.17 0.10 -0.14 0.01 0.72 -0.01 0.03 -0.04 -0.05 0.08 0.02 -0.01 -0.02 -0.19 -0.17 -0.03 0.02 0.00 0.01 -0.17 0.18 0.00 -0.00 0.03 0.05 0.00 -0.01 -0.03 -0.08 0.00 0.00 -0.12 -0.02 -0.02 -0.01 0.02 0.00 0.02 -0.01 -0.07 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.39 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.05 0.05 0.21 -0.39 0.06 -0.16 -0.03 0.07 -0.18 -0.40 0.49 -0.00 -0.02 0.01 -0.02 0.11 -0.12 0.02 -0.01 0.02 -0.02 -0.10 0.14 -0.04 0.07 0.14 -0.10 -0.03 -0.15 0.01 0.01 -0.01 0.29 -0.06 -0.07 -0.02 0.03 0.01 0.07 -0.04 -0.20 0.00 0.03 -0.06 0.10 0.07 0.22 -0.03 0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.05 -0.01 0.08 -0.07 0.08 -0.00 -0.33 0.59 -0.09 0.01 -0.08 0.15 -0.14 -0.29 0.36 -0.02 0.01 0.03 0.07 -0.02 0.13 0.03 -0.01 0.04 -0.04 0.03 0.05 0.01 -0.11 -0.14 -0.06 0.00 -0.06 0.00 0.02 -0.03 -0.10 -0.12 -0.16 0.03 -0.05 -0.02 -0.08 0.03 0.29 0.00 0.02 -0.05 0.07 0.05 0.15 -0.05 0.03 -0.02 -0.06 -0.00 -0.00 -0.04 0.07 0.03 -0.04 -0.07 -0.02 0.09 -0.00 -0.01 -0.02 0.00 0.00 0.02 0.05 -0.08 -0.01 -0.03 0.09 -0.08 0.06 -0.01 0.67 -0.01 0.01 -0.02 -0.04 0.04 0.02 0.00 0.00 0.01 0.01 -0.00 0.03 0.00 0.01 -0.01 -0.01 0.04 0.04 0.03 -0.01 0.04 -0.06 -0.04 -0.08 0.00 -0.00 0.24 -0.01 -0.02 0.00 -0.01 -0.01 -0.08 0.06 0.01 -0.00 -0.00 -0.00 -0.05 -0.04 0.13 0.62 0.01 -0.01 -0.00 0.16 0.10 -0.20 -0.03 -0.12 0.19 -0.04 -0.12 0.01 0.12 0.27 -0.00 -0.21 -0.14 -0.12 0.04 -0.16 0.12 0.07 -0.20 -0.03 0.13 -0.02 0.00 -0.06 0.18 -0.05 -0.10 0.10 0.02 0.03 0.01 -0.08 -0.05 0.01 -0.02 0.02 0.02 0.08 -0.06 0.01 -0.02 -0.03 0.01 -0.02 0.01 0.01 -0.00 0.03 0.00 0.01 -0.12 -0.14 0.02 -0.01 0.00 0.01 -0.00 0.08 -0.02 0.01 -0.00 0.04 0.05 -0.00 0.07 -0.66 0.15 0.02 -0.12 0.17 0.18 -0.01 -0.16 -0.16 0.02 -0.16 -0.01 0.23 -0.05 -0.05 -0.21 0.28 -0.08 -0.13 0.18 0.01 -0.02 0.15 0.02 -0.02 0.00 0.12 0.00 -0.05 0.01 -0.13 0.06 0.03 0.03 -0.02 0.07 0.01 0.05 -0.01 0.01 0.02 0.01 0.08 -0.07 0.09 0.07 -0.05 -0.10 0.18 0.07 -0.00 -0.03 0.00 -0.31 0.02 0.04 -0.01 -0.01 0.00 -0.07 0.04 0.00 0.00 0.00 -0.00 0.20 0.17 -0.24 0.24 -0.26 0.32 0.07 0.00 -0.00 0.05 -0.09 0.01 0.05 0.09 -0.00 -0.08 -0.00 0.00 -0.12 0.00 -0.00 -0.07 -0.08 -0.04 -0.08 0.09 0.04 -0.05 0.14 -0.03 0.24 0.00 -0.00 0.05 0.07 -0.10 0.01 0.01 0.02 0.07 0.15 -0.06 0.00 -0.01 -0.02 0.06 -0.14 0.05 -0.05 -0.06 0.03 -0.04 0.05 -0.03 -0.06 -0.00 0.00 0.81 0.00 0.00 0.01 -0.01 -0.00 0.10 -0.09 0.08 0.00 0.00 0.02 0.08 0.08 -0.22 0.13 0.00 -0.00 -0.04 -0.01 0.02 -0.01 0.05 -0.04 -0.05 -0.05 -0.00 0.02 0.03 -0.00 0.12 -0.02 0.03 0.04 0.09 -0.03 0.02 -0.04 0.01 -0.14 0.19 -0.03 -0.15 -0.00 0.00 0.05 0.13 -0.14 -0.01 -0.01 0.03 -0.03 0.08 -0.07 -0.02 0.02 -0.04 -0.06 -0.07 0.09 -0.01 0.02 0.06 0.02 -0.08 -0.08 -0.01 -0.00 -0.00 0.70 -0.00 -0.00 0.01 -0.02 -0.02 -0.10 0.07 0.07 0.00 -0.01 0.02 -0.10 -0.09 0.08 -0.51 -0.03 0.04 0.01 -0.00 0.01 0.04 -0.04 -0.00 0.01 0.03 -0.02 -0.01 0.02 0.01 -0.05 -0.01 0.01 0.10 0.19 -0.12 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.00 -0.01 -0.05 0.18 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.04 -0.01 -0.06 0.02 0.05 0.02 0.02 -0.01 0.17 -0.25 -0.05 0.01 -0.00 -0.00 -0.06 0.01 0.01 0.00 -0.00 0.00 -0.02 0.02 0.00 0.01 -0.02 -0.02 -0.44 -0.39 0.66 0.04 -0.03 0.02 0.01 -0.00 0.01 -0.00 0.02 -0.00 -0.03 -0.03 -0.00 0.01 0.01 0.01 0.03 0.00 0.00 -0.00 0.01 -0.00 -0.10 0.19 -0.13 0.12 0.10 -0.04 0.03 0.00 -0.02 -0.01 0.02 0.00 -0.00 0.03 -0.01 0.06 0.03 0.03 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.20 -0.25 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.00 0.01 0.68 -0.55 0.11 0.00 -0.00 -0.00 -0.04 -0.04 0.07 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.01 -0.01 0.03 -0.02 -0.00 -0.24 -0.13 -0.14 -0.31 0.11 0.33 0.07 -0.11 0.02 0.25 0.01 -0.03 -0.03 -0.01 0.05 -0.01 -0.00 -0.00 0.44 0.23 0.13 -0.01 0.00 0.00 0.30 -0.12 -0.14 0.08 -0.05 -0.18 0.03 0.12 0.16 -0.02 -0.01 -0.00 -0.08 0.02 0.03 -0.00 0.01 0.01 -0.04 0.04 -0.05 0.00 -0.00 -0.02 -0.06 -0.06 0.12 -0.29 -0.01 -0.01 -0.01 0.02 0.01 0.17 -0.13 0.00 -0.17 -0.12 0.01 0.00 0.12 0.16 0.01 0.16 -0.16 -0.34 -0.13 -0.35 0.08 0.00 -0.20 -0.02 -0.03 0.01 0.09 -0.02 0.10 -0.02 -0.06 0.06 -0.00 -0.01 0.00 -0.14 -0.14 -0.00 -0.01 -0.01 0.01 0.46 -0.27 -0.13 -0.02 -0.01 0.03 0.05 0.11 0.18 -0.01 0.03 0.01 -0.02 -0.06 -0.08 0.01 0.00 -0.00 -0.15 0.12 -0.02 0.00 0.00 -0.02 0.01 0.01 0.03 -0.09 0.13 -0.16 0.00 0.01 -0.01 -0.03 0.02 0.00 0.02 0.02 0.00 -0.00 -0.04 -0.05 0.01 0.00 0.07 -0.32 -0.23 -0.12 0.23 -0.07 -0.26 -0.05 0.08 -0.02 -0.01 -0.00 0.06 -0.04 -0.01 0.07 0.01 0.00 0.00 -0.34 -0.15 -0.14 -0.01 0.00 0.00 0.41 -0.08 -0.27 -0.09 0.04 0.19 0.04 0.24 0.29 -0.00 0.02 0.02 0.06 -0.04 -0.04 0.01 -0.01 -0.01 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.08 -0.08 0.18 0.03 -0.08 0.12 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.03 0.00 -0.00 -0.06 0.09 -0.17 0.44 -0.05 -0.00 0.09 -0.03 0.03 -0.01 -0.09 0.03 -0.12 -0.03 -0.00 0.05 0.00 -0.01 0.00 0.04 0.19 -0.14 -0.01 -0.01 0.00 -0.13 0.50 -0.35 -0.06 0.03 0.12 0.01 0.27 0.28 -0.00 -0.03 0.01 0.15 0.06 0.09 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.07 -0.07 0.15 0.09 0.09 -0.12 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.07 0.14 -0.01 0.13 -0.23 0.11 -0.17 0.04 -0.13 -0.02 0.06 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.07 -0.46 0.48 -0.00 0.00 -0.00 -0.03 0.11 -0.08 0.17 -0.19 -0.43 -0.01 0.10 0.07 -0.01 0.01 -0.01 0.28 -0.02 -0.04 -0.01 0.02 0.02 -0.07 0.07 -0.08 0.00 -0.00 -0.01 -0.03 -0.03 0.06 0.09 -0.01 0.02 0.01 0.08 -0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.03 0.03 0.00 0.05 -0.22 0.43 -0.37 -0.01 -0.11 0.04 0.03 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.00 0.09 0.19 -0.12 0.01 0.00 -0.00 -0.06 0.02 0.03 -0.40 -0.41 0.17 -0.03 -0.01 -0.04 0.00 -0.01 0.00 -0.06 0.02 0.02 0.04 0.01 0.00 -0.27 0.24 -0.06 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.06 -0.13 0.11 -0.03 0.12 0.02 0.03 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.03 -0.03 -0.01 0.02 0.01 0.15 0.33 -0.30 0.01 -0.06 0.09 0.01 0.02 -0.01 -0.05 0.01 -0.03 -0.05 -0.15 0.11 -0.01 -0.00 0.00 0.05 0.03 0.02 -0.00 -0.02 0.01 -0.01 0.36 -0.33 0.08 0.06 -0.05 0.38 -0.26 0.29 -0.01 -0.01 0.01 0.12 0.02 0.03 -0.01 -0.00 0.00 0.05 -0.05 0.01 -0.03 0.01 -0.01 0.13 0.13 -0.14 -0.05 -0.25 0.18 0.02 0.02 0.39 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.07 -0.12 0.00 0.12 -0.14 -0.04 -0.21 0.21 0.00 -0.09 0.07 -0.00 0.03 -0.01 0.02 -0.04 0.07 0.03 0.07 -0.06 0.00 0.00 0.01 0.05 0.04 0.00 0.00 0.01 0.00 -0.08 -0.10 0.16 0.09 0.11 -0.03 -0.24 0.19 -0.16 0.00 0.00 -0.01 -0.05 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 -0.02 0.01 0.02 -0.00 0.00 -0.07 -0.07 0.08 0.01 -0.61 0.31 0.78 0.12 -0.08 -0.15 0.08 0.00 -0.19 -0.12 0.01 -0.04 -0.01 -0.00 -0.05 -0.01 0.02 -0.02 0.02 -0.02 0.04 -0.15 0.21 -0.04 -0.00 -0.00 0.03 0.00 -0.00 -0.04 0.08 0.02 -0.01 -0.02 0.01 0.07 0.11 -0.04 0.00 0.01 -0.01 0.04 -0.04 0.01 0.22 0.26 -0.06 0.06 -0.08 0.01 -0.00 -0.00 0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.01 -0.06 0.06 0.02 -0.01 0.00 -0.00 -0.05 -0.07 0.12 -0.09 -0.09 0.07 -0.08 0.29 -0.15 0.06 -0.06 0.01 -0.02 -0.04 0.01 0.00 -0.02 -0.00 0.01 -0.03 0.04 -0.08 -0.27 0.39 0.07 -0.16 0.24 0.01 0.06 -0.02 0.01 -0.01 0.01 0.03 0.11 -0.08 -0.02 -0.01 0.00 0.04 0.06 -0.02 0.02 -0.01 -0.01 -0.11 -0.05 0.15 0.21 0.22 -0.07 -0.35 0.31 -0.19 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.12 -0.11 0.02 0.02 -0.01 0.00 -0.10 -0.10 0.12 0.03 -0.22 0.16 0.00 0.16 0.16 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 -0.04 -0.00 -0.10 -0.00 -0.01 0.00 -0.03 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.02 0.04 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.06 -0.06 0.00 -0.01 0.00 -0.00 0.06 -0.05 -0.01 -0.03 -0.02 0.03 0.03 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.79 -0.54 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 -0.01 -0.05 0.02 -0.11 -0.14 -0.16 0.51 -0.04 -0.03 0.01 -0.04 -0.01 0.03 0.01 0.02 -0.01 0.03 0.04 -0.06 -0.08 -0.40 0.28 0.01 -0.01 0.01 -0.05 0.10 -0.05 -0.42 -0.20 0.38 -0.11 0.06 -0.09 -0.00 0.00 -0.00 0.05 0.01 0.00 0.01 0.00 -0.01 -0.05 0.04 0.05 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.05 0.02 -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 -0.01 0.17 -0.13 0.50 -0.02 -0.05 0.13 -0.01 -0.01 0.00 0.02 -0.02 0.05 -0.03 -0.06 0.05 0.00 0.01 -0.01 0.01 -0.08 0.08 -0.03 0.04 -0.05 0.10 -0.37 0.25 -0.10 -0.04 0.10 0.45 -0.22 0.40 0.00 0.01 -0.01 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.04 0.04 -0.04 0.03 -0.07 0.03 -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 -0.02 0.01 -0.08 0.03 -0.00 -0.06 -0.01 0.00 -0.00 0.00 -0.32 0.60 -0.03 0.07 0.01 -0.01 -0.00 0.00 0.06 0.02 0.01 0.01 -0.00 -0.00 -0.07 0.01 0.03 -0.00 0.06 0.04 0.00 0.08 0.06 -0.00 -0.02 -0.07 -0.00 0.51 0.48 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.06 0.04 0.04 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.06 -0.06 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.04 -0.08 -0.23 0.60 0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.08 -0.03 0.08 0.00 -0.02 -0.01 -0.01 0.10 0.09 0.00 0.00 0.01 -0.01 -0.07 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.06 -0.03 0.53 0.33 0.34 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.05 -0.02 -0.05 -0.38 -0.53 0.18 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.06 0.03 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.02 0.04 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.03 -0.06 0.06 -0.03 0.72 -0.00 -0.00 -0.00 0.01 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.07 -0.29 -0.08 0.03 0.13 -0.00 -0.04 0.01 -0.01 0.02 -0.04 0.04 -0.13 -0.00 0.01 0.01 0.01 -0.22 0.01 -0.16 0.02 -0.03 -0.02 -0.43 -0.06 0.36 0.05 -0.16 -0.18 0.10 0.44 0.42 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.01 -0.00 -0.12 -0.08 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.08 0.12 -0.12 0.13 -0.02 -0.30 -0.00 0.07 -0.02 0.01 0.04 -0.09 0.02 -0.05 -0.00 -0.03 -0.02 -0.02 0.48 -0.02 0.35 0.00 -0.02 -0.01 -0.12 -0.06 0.14 -0.10 0.40 0.40 -0.01 0.26 0.18 -0.00 0.00 0.01 0.01 -0.07 -0.07 -0.00 -0.01 -0.00 0.02 -0.02 -0.03 0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.41 0.35 0.05 0.35 -0.34 0.03 0.02 -0.02 0.01 0.02 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.12 0.17 -0.03 -0.03 -0.03 0.00 0.27 -0.17 -0.09 -0.14 -0.38 -0.16 -0.18 0.27 0.03 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.03 0.01 0.00 -0.00 -0.04 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.39 -0.34 -0.08 0.42 -0.38 -0.06 0.02 -0.01 0.00 -0.00 0.01 -0.04 -0.01 0.00 0.01 -0.03 0.03 0.00 0.24 0.18 0.05 0.03 0.02 0.00 -0.27 0.16 0.09 -0.16 -0.30 -0.08 0.16 -0.22 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 -0.14 -0.04 0.04 0.06 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.06 -0.03 0.04 0.04 0.03 0.03 0.13 -0.08 0.10 0.68 0.42 -0.53 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.11 0.16 0.05 0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.04 0.03 -0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.69 -0.42 0.51 -0.14 -0.09 0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.35 -0.36 -0.24 0.49 0.49 0.31 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.02 -0.10 0.10 0.13 -0.01 0.04 0.02 -0.09 -0.09 -0.11 -0.14 0.08 -0.09 -0.09 -0.05 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.49 0.50 0.30 0.38 0.38 0.22 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.06 0.05 0.07 0.02 -0.04 -0.03 0.11 0.11 0.14 -0.07 0.04 -0.04 0.08 0.04 -0.05 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 0.03 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 0.12 -0.15 -0.10 0.08 0.10 0.07 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 0.03 0.30 -0.38 -0.41 -0.03 -0.02 -0.03 0.35 0.43 0.45 -0.07 0.04 -0.04 -0.08 -0.05 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.09 -0.11 -0.08 -0.09 -0.11 -0.08 -0.00 0.00 -0.00 -0.00 0.03 0.03 0.00 0.00 -0.00 0.03 -0.02 -0.03 -0.35 0.43 0.47 -0.02 -0.02 -0.02 0.32 0.37 0.40 0.06 -0.04 0.04 -0.06 -0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.00 0.00 0.00 0.22 0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.09 -0.11 -0.00 0.02 -0.05 -0.01 -0.57 0.77 0.05 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 -0.06 -0.07 -0.23 0.00 0.00 0.00 0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 0.01 0.59 0.75 0.02 0.00 -0.01 -0.00 -0.08 0.11 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.46 -0.21 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.03 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.00 0.61 -0.60 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.05 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.52 0.85 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.21 0.93 -0.00 -0.00 -0.00 0.03 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.06 0.15 0.19 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 0.83 0.21 0.45 0.00 0.00 0.00 0.00 -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 -0.01 -0.01 0.00 -0.06 -0.00 -0.03 0.12 -0.20 -0.03 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.77 0.39 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.00 -0.00 0.34 -0.37 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 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 1.00783 177.07573 1681.18407 2394.32775 3375.77758 0.99994 0.00673 0.00865 -0.0069 0.99979 0.01909 -0.00852 -0.01915 0.99978 asymmetric 1 0.05152 0.03617 0.02566 1.07349 0.75376 0.53461 459677.2 64.43 88.27 116.60 132.88 159.88 181.46 190.25 230.90 234.92 237.39 331.30 338.69 350.96 388.63 404.59 433.50 440.34 488.67 543.06 556.56 578.45 599.62 623.49 665.70 710.17 730.61 735.87 749.69 822.38 888.93 1017.25 1059.47 1098.33 1153.35 1177.79 1282.78 1326.25 1365.90 1400.76 1418.45 1633.13 1991.57 2053.84 2265.50 2296.94 2313.31 2409.11 2440.28 2518.05 2582.79 3649.92 3700.00 4129.57 4298.68 4485.26 4564.69 5276.31 5287.08 5386.19 5471.76 5491.22 5495.13 5514.05 0.175082 0.192373 0.193317 0.131748 -783.849803 -783.832511 -783.831567 -783.893137 120.716 61.197 129.584 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 30.986 118.939 55.236 57.176 1 0.595 1.979 5.036 2 0.597 1.973 4.413 3 0.600 1.962 3.865 4 0.602 1.955 3.610 5 0.607 1.940 3.249 6 0.611 1.927 3.004 7 0.612 1.921 2.913 8 0.622 1.891 2.544 9 0.623 1.888 2.511 10 0.623 1.885 2.492 11 0.652 1.795 1.877 12 0.655 1.787 1.837 13 0.659 1.773 1.774 14 0.674 1.728 1.596 15 0.681 1.708 1.526 16 0.693 1.671 1.410 17 0.696 1.662 1.384 18 0.720 1.596 1.214 19 0.748 1.518 1.049 20 0.755 1.498 1.012 21 0.768 1.466 0.955 22 0.780 1.434 0.903 23 0.794 1.398 0.848 24 0.820 1.333 0.758 25 0.849 1.264 0.674 26 0.863 1.233 0.639 27 0.867 1.225 0.630 28 0.876 1.203 0.608 29 0.928 1.093 0.501 30 0.978 0.994 0.420 0.251300e-60 -60.599808 -139.536214 0.855364e+20 19.932151 45.895473 0.205621e-74 -74.686932 -171.973016 1 0.461857e+01 0.664507 1.530084 2 0.336555e+01 0.527056 1.213591 3 0.254080e+01 0.404971 0.932480 4 0.222527e+01 0.347382 0.799876 5 0.184267e+01 0.265447 0.611215 6 0.161796e+01 0.208966 0.481163 7 0.154088e+01 0.187770 0.432356 8 0.125953e+01 0.100210 0.230742 9 0.123690e+01 0.092335 0.212610 10 0.122339e+01 0.087565 0.201625 11 0.855252e+00 -0.067906 -0.156359 12 0.834701e+00 -0.078469 -0.180681 13 0.802387e+00 -0.095616 -0.220165 14 0.715452e+00 -0.145419 -0.334840 15 0.683273e+00 -0.165405 -0.380860 16 0.630738e+00 -0.200151 -0.460864 17 0.619247e+00 -0.208136 -0.479251 18 0.546829e+00 -0.262149 -0.603619 19 0.479874e+00 -0.318872 -0.734231 20 0.465157e+00 -0.332400 -0.765379 21 0.442665e+00 -0.353925 -0.814942 22 0.422360e+00 -0.374317 -0.861897 23 0.401024e+00 -0.396830 -0.913735 24 0.366794e+00 -0.435578 -1.002955 25 0.334863e+00 -0.475133 -1.094034 26 0.321411e+00 -0.492940 -1.135035 27 0.318061e+00 -0.497489 -1.145512 28 0.309476e+00 -0.509373 -1.172875 29 0.268838e+00 -0.570509 -1.313645 30 0.237237e+00 -0.624818 -1.438696 0.699885e+06 5.845026 13.458671 1 0.514555e+01 0.711432 1.638132 2 0.390249e+01 0.591342 1.361614 3 0.308953e+01 0.489893 1.128020 4 0.278075e+01 0.444161 1.022720 5 0.240930e+01 0.381891 0.879337 6 0.219345e+01 0.341128 0.785476 7 0.211998e+01 0.326331 0.751405 8 0.185515e+01 0.268379 0.617965 9 0.183414e+01 0.263432 0.606575 10 0.182162e+01 0.260458 0.599727 11 0.149069e+01 0.173386 0.399236 12 0.147300e+01 0.168202 0.387300 13 0.144542e+01 0.159995 0.368402 14 0.137285e+01 0.137624 0.316891 15 0.134668e+01 0.129264 0.297640 16 0.130488e+01 0.115570 0.266111 17 0.129591e+01 0.112574 0.259210 18 0.124096e+01 0.093758 0.215885 19 0.119302e+01 0.076648 0.176490 20 0.118291e+01 0.072953 0.167981 21 0.116780e+01 0.067367 0.155119 22 0.115451e+01 0.062399 0.143679 23 0.114095e+01 0.057267 0.131863 24 0.112011e+01 0.049261 0.113428 25 0.110178e+01 0.042093 0.096923 26 0.109439e+01 0.039174 0.090201 27 0.109259e+01 0.038457 0.088551 28 0.108803e+01 0.036640 0.084366 29 0.106769e+01 0.028446 0.065499 30 0.105343e+01 0.022604 0.052049 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.131957e+07 6.120432 14.092815 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5324 9.4071 -0.3555 9.5377 -37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494 7.5283 -3.2872 -4.2412 4.2394 11.6017 11.9494 -71.6115 82.1245 -2.5625 -1.4620 -3.8137 14.3862 16.0693 4.3608 26.7606 0.4205 -962.6767 -638.2367 -202.1997 75.5330 153.9455 3.9565 93.7817 27.3907 44.5163 -342.1141 -241.6320 -135.9363 10.7253 2.1100 0.6535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0248845 1.375E-9 1.606E-5 0.1750818 0.1923733 -783.8325113 -783.8315671 -783.8931365 7.1627824,-2.2788088,-4.8839737,2.9055541,9.0426968,7.5164266 C01 [X(B1F3H13O6)] -0.1357902 3.7346993 -0.3381406 2.3440791 -0.0155083 -0.0151247 -0.011301 2.2830526 -0.0979449 -0.0227967 -0.1485425 2.2944525 -1.1198114 0.32972 -0.0369119 0.3215272 -0.9737299 0.045949 -0.0572377 0.0462265 -0.6057523 -1.2668545 -0.2397986 0.1054506 -0.2344218 -0.8118998 0.0542543 0.1294998 0.0540727 -0.6207733 -0.61741 -0.0598288 -0.0660454 -0.0593887 -0.9110327 -0.3220883 -0.0640869 -0.3203229 -0.996816 -1.2188957 0.0026089 0.0297471 -0.0017803 -1.2775032 0.2337324 0.0411838 0.3165746 -1.2304965 0.7089069 -0.4764702 -0.0918327 -0.5174113 1.0196229 0.1346798 -0.1318184 0.1756381 0.456847 1.0194029 0.5097864 0.0820842 0.5458261 0.7541025 0.062092 0.1278583 0.0903205 0.43239 0.4351811 -0.0182562 0.0407273 -0.0109216 0.4021564 0.0348904 0.0108391 0.0054975 0.3385117 0.4218338 0.0004319 -0.0028371 0.0021623 0.4375765 0.0007975 -0.0094928 -0.0480019 0.3464029 0.4080746 -0.0153115 -0.0278845 -0.0561443 0.3591972 -0.0257724 -0.0333688 -0.0125894 0.4112166 -1.1987833 0.1345344 -0.1270065 0.1305503 -1.1798053 -0.0233702 -0.15777 -0.0186672 -0.8240263 0.6373435 -0.2559348 -0.2808018 -0.2814006 0.7295642 0.2952365 -0.3211642 0.2995146 0.6849099 -1.2516313 -0.1368292 0.1418397 -0.1272914 -1.106307 -0.047364 0.1829412 -0.0585049 -0.8397909 0.8564287 0.2577603 0.345384 0.283408 0.5822601 0.1876465 0.3848064 0.1841988 0.6209587 0.8324078 -0.4768004 0.3204008 -0.4909708 0.9355405 -0.3981088 0.3362243 -0.4231014 0.6524014 1.0255626 0.4333514 -0.4416754 0.4443449 0.7045134 -0.333927 -0.4747697 -0.3468144 0.6972381 -1.1026816 0.0219312 -0.0038048 0.0244596 -0.8695237 -0.1100892 -0.0099243 -0.1478609 -0.7975007 0.4342014 0.0092651 -0.0062427 0.0089085 0.5087377 -0.0238276 -0.0048527 -0.0113636 0.3534487 -0.9651023 0.1677021 -0.171597 0.2001333 -1.0212461 0.1253208 -0.1896987 0.1218437 -0.7081388 0.6257665 0.0652876 0.0296734 0.1085237 0.4711891 0.032889 0.0519008 0.0566869 0.3514799 -0.9848027 -0.07009 0.2260064 -0.0935777 -0.8422204 0.2051992 0.2528756 0.19052 -0.8657792 0.5509251 -0.1565137 -0.0454577 -0.1716046 0.4689192 -0.0008854 -0.0435175 -0.0227717 0.4255629 0.4258587 -0.0110375 -0.0040914 -0.0136297 0.3368358 -0.0293095 0.002369 0.0174468 0.4232537 83.6346098|-0.1137359|80.792189|0.4494737|0.9262941|74.3052159 -0.000025752 -0.000002805 -0.000013475 -0.000000509 -0.000000291 0.000014614 0.000017707 0.000010748 0.000015337 0.000003331 -0.000000337 0.000010374 -0.000015358 0.000013786 0.000000743 0.000003180 -0.000010904 -0.000003110 -0.000003062 -0.000002015 -0.000007743 0.000000340 -0.000001977 -0.000006730 0.000023384 -0.000009087 -0.000009327 0.000004866 -0.000001077 0.000009974 -0.000041155 0.000007889 0.000037655 0.000018929 -0.000029851 -0.000042366 0.000004359 0.000003463 0.000023015 0.000003034 -0.000012382 -0.000014218 0.000037379 -0.000034069 0.000003034 -0.000002619 0.000000647 -0.000005051 -0.000014809 0.000029036 -0.000002731 0.000000543 0.000015891 -0.000023537 -0.000028760 0.000019798 -0.000015231 0.000006268 0.000007023 0.000000245 0.000012063 0.000009608 0.000006142 -0.000005194 0.000010881 0.000011788 0.000001833 -0.000023974 0.000010597 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 719.2481681036 23 23 23 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) -0.0257261269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419330 0.000000 1.419588 2.310008 0.000000 1.408829 2.304618 2.304082 0.000000 1.471991 2.380409 2.380636 2.330931 0.000000 2.553840 3.814377 3.029431 2.784054 1.615790 0.000000 2.545632 3.032009 3.804057 2.771891 1.605526 2.305163 0.000000 3.941806 3.374438 5.249884 3.528108 4.341014 5.332053 3.494608 0.000000 4.730990 5.646945 5.634468 3.715343 4.458729 3.714178 3.717142 4.856577 0.000000 4.202606 5.525539 3.387830 4.271801 4.300400 3.383307 5.514477 7.750311 5.692552 0.000000 3.318501 3.650072 4.652892 3.209146 2.593302 3.065496 1.013549 3.089013 3.349185 6.265357 0.000000 3.456781 4.044300 4.710927 2.976910 2.878848 2.898813 1.581301 3.346333 2.348882 5.903343 1.001058 0.000000 3.321283 4.658122 3.641978 3.216241 2.599666 1.011658 3.062494 5.916505 3.339030 3.061107 3.627825 3.205151 0.000000 3.455055 4.713535 4.033299 2.979080 2.878830 1.579932 2.890560 5.393246 2.338178 3.716551 3.200438 2.551187 1.001580 0.000000 3.270724 3.236970 4.685228 3.116915 2.940350 3.752387 1.602555 2.094488 3.828151 6.741126 1.030473 1.647449 4.376538 3.926951 0.000000 3.272867 4.687774 3.226502 3.125003 2.947469 1.603378 3.748156 6.275025 3.816218 2.087286 4.376633 3.931862 1.032266 1.650010 4.986674 0.000000 3.789683 4.739055 4.729686 2.870109 3.499048 2.857263 2.855167 4.333322 0.967100 5.086678 2.650282 1.686868 2.647755 1.681989 3.157283 3.154425 0.000000 3.385115 4.288715 4.278220 2.214562 3.487305 3.082839 3.080600 3.958254 1.553821 4.903059 2.973418 2.121616 2.968628 2.114827 3.207336 3.200463 0.969880 0.000000 3.516367 2.886037 4.874065 3.422170 3.709792 4.851294 2.842500 0.966831 4.957356 7.476910 2.552054 3.067738 5.548865 5.144269 1.535791 5.976621 4.312810 4.064764 0.000000 2.777703 1.952791 4.056346 2.890360 3.225972 4.526373 2.796994 1.543262 5.182324 6.892919 2.848731 3.346242 5.290989 5.015368 1.983123 5.589836 4.425185 4.058773 0.973558 0.000000 3.499743 4.855342 2.878841 3.376236 3.717437 2.846336 4.826410 6.865892 4.877162 0.966816 5.517221 5.105349 2.546011 3.032751 5.938694 1.525762 4.247709 3.983039 6.648463 6.094390 0.000000 2.781279 4.056536 1.948996 2.893782 3.235892 2.801378 4.519629 6.383963 5.162881 1.545348 5.287806 5.014681 2.847977 3.341405 5.586900 1.979045 4.414305 4.042787 6.128509 5.475645 0.973372 0.000000 2.051169 2.627851 2.634911 3.191670 0.966395 2.193851 2.182584 4.926731 5.353983 4.630888 3.186307 3.651970 3.197142 3.654917 3.517532 3.530664 4.406799 4.448584 4.178737 3.651385 4.213840 3.671483 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0003,-1.2175,-.0187;1.1485,-2.0505,.0063;-1.1613,-2.033,.0303;.0171,-.3722,1.1083;-.0064,-.3705,-1.2225;-1.1601,.7582,-1.1472;1.145,.7469,-1.163;3.5234,-.0195,1.2799;.0168,3.3405,1.249;-4.1182,-.3795,.037;1.8135,1.4371,-.8406;1.2854,1.9866,-.1915;-1.8141,1.4509,-.8067;-1.2656,1.9941,-.1686;2.496,.8756,-.3107;-2.4904,.8924,-.2623;.017,2.4818,.8042;.0188,1.8073,1.5011;3.3504,-.2166,.3493;2.7415,-.9762,.3552;-3.2962,-.1585,.4955;-2.7337,-.9493,.4199;-.011,-.8823,-2.0422; 1.0734941 0.7537570 0.5346150 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= 298 RedAO= T EigKep= 1.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024884516762 -784.024884517 1 7.814020724819e+02 -3.281762092647e+03 9.971022108375e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT103.300S Wed Jun 28 12:47:36 2023 -24.65164 -24.65161 -24.64846 -19.19631 -19.19594 -19.16489 -19.15218 -19.15156 -19.14552 -6.86647 -1.20612 -1.16266 -1.16153 -1.10402 -1.09883 -1.04926 -1.03861 -1.03781 -1.02582 -0.59658 -0.58963 -0.58695 -0.58552 -0.57581 -0.56648 -0.55809 -0.55363 -0.53265 -0.51115 -0.50388 -0.46688 -0.44542 -0.43933 -0.43003 -0.42366 -0.42095 -0.41663 -0.41126 -0.39544 -0.39237 -0.37817 -0.37599 -0.36222 -0.35026 -0.34889 -0.34414 -0.01044 0.01577 0.02029 0.02899 0.05664 0.08022 0.08288 0.09247 0.10423 0.11941 0.12302 0.13298 0.13783 0.14601 0.14987 0.15619 0.16219 0.16838 0.17889 0.18219 0.18315 0.18973 0.19756 0.20762 0.21275 0.22314 0.23446 0.23549 0.23788 0.24113 0.24981 0.25419 0.25924 0.26452 0.26940 0.27766 0.28089 0.28656 0.29238 0.30204 0.32144 0.32327 0.32822 0.34065 0.34860 0.36307 0.36413 0.38537 0.39720 0.41163 0.43235 0.45807 0.45990 0.46707 0.48240 0.49394 0.50475 0.51036 0.51169 0.52052 0.52993 0.53801 0.54238 0.54435 0.56253 0.57807 0.58279 0.61045 0.61503 0.63399 0.63776 0.66865 0.72299 0.76147 0.91010 0.91909 0.92880 0.93740 0.94760 0.95444 0.95979 0.97483 0.99087 1.01225 1.01596 1.03064 1.04428 1.06171 1.06886 1.07910 1.08471 1.11105 1.15250 1.17964 1.19753 1.21499 1.22402 1.25121 1.26455 1.27101 1.27204 1.30339 1.32096 1.33582 1.34868 1.35631 1.36485 1.37752 1.39001 1.39661 1.41356 1.41846 1.42394 1.43714 1.46951 1.47638 1.49387 1.50565 1.51176 1.54920 1.56428 1.56933 1.58752 1.61775 1.62978 1.64759 1.68203 1.68481 1.70433 1.71914 1.74593 1.77090 1.78469 1.80049 1.89205 1.89849 1.91795 1.98270 1.99814 2.00259 2.01159 2.07547 2.08551 2.10313 2.12344 2.16214 2.17053 2.19802 2.25529 2.27246 2.30001 2.31031 2.34813 2.38629 2.40439 2.42454 2.53117 2.57155 2.60367 2.62106 2.65302 2.66936 2.70005 2.73574 2.75258 2.76347 2.80612 2.84614 2.89040 2.94643 3.07484 3.07867 3.10709 3.11877 3.12268 3.13598 3.14873 3.17180 3.19132 3.27103 3.27986 3.28502 3.28813 3.30784 3.31268 3.34947 3.44026 3.45807 3.50276 3.65446 3.67159 3.68347 3.77372 3.79651 3.81093 3.81347 3.82233 3.83097 3.83821 3.84410 3.85398 3.87158 3.88072 3.89490 3.90152 3.92114 3.95405 3.95840 3.96746 4.08977 4.22108 4.24500 4.36295 4.64444 4.65935 4.95343 4.96574 4.98373 5.07584 5.15173 5.18120 5.32490 5.35388 5.37030 5.42123 5.54968 5.58557 5.60317 5.61242 5.61986 5.64490 5.65766 5.70747 6.31806 6.33052 6.38877 6.41405 6.43171 6.46416 6.48188 6.61014 6.63241 14.54662 49.84177 49.85396 49.87954 49.88552 49.91008 49.99750 66.81570 66.85404 66.85560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972965 -0.418803 -0.421232 -0.461139 -0.807673 0.423382 0.433523 0.328079 0.399611 0.341855 -0.607758 0.462048 -0.572387 0.457226 0.531652 0.509481 -0.639800 0.318149 -0.630997 0.326979 -0.652201 0.340994 0.366046 1.00000 -1.5324 9.4071 -0.3555 9.5377 -37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494 7.5283 -3.2872 -4.2412 4.2394 11.6017 11.9494 -71.6115 82.1245 -2.5625 -1.4620 -3.8137 14.3862 16.0693 4.3608 26.7606 0.4205 -962.6766 -638.2366 -202.1997 75.5330 153.9456 3.9565 93.7817 27.3907 44.5163 -342.1141 -241.6320 -135.9363 10.7253 2.1100 0.6535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF82 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0248845 RMSD=1.784e-09 Dipole=-0.1357905,3.7346993,-0.3381406 Quadrupole=7.1627815,-2.278808,-4.8839735,2.905555,9.0426986,7.5164256 PG=C01 [X(B1F3H13O6)] 0 -0.2139256943 -1.3573146395 0.0137592526 0 0.8201932604 -2.3290526528 0.0424259921 0 -1.4650352537 -2.0122628262 0.15866478 0 -0.035843899 -0.4611052116 1.08609028 0 -0.1702522082 -0.5836160556 -1.2377356342 0 -1.1670012049 0.686966992 -1.1840132997 0 1.1147187587 0.3774206898 -1.2922413257 0 3.4910029037 -0.555078852 1.0943881401 0 0.4403208021 3.2226558393 1.002746156 0 -4.1852402724 0.0069385676 0.1851319498 0 1.8798289562 0.9921290162 -1.0392159551 0 1.4571578944 1.6397882273 -0.4036033153 0 -1.711130424 1.475766082 -0.8597130952 0 -1.0684435124 1.977651188 -0.2781403853 0 2.5103014221 0.3769362894 -0.5045033304 0 -2.4258517402 1.039846478 -0.2557926984 0 0.3105370081 2.348106276 0.6108267322 0 0.2603558861 1.7180569703 1.3464808659 0 3.2502774824 -0.7787160354 0.1851025142 0 2.5511051367 -1.451889786 0.2613335254 0 -3.3209265973 0.1446360543 0.5959048525 0 -2.8672995772 -0.7150891642 0.5454204149 0 -0.2787418332 -1.1345663283 -2.0242485855 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 719.2481681036 23 23 23 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) -0.0257261269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419330 0.000000 1.419588 2.310008 0.000000 1.408829 2.304618 2.304082 0.000000 1.471991 2.380409 2.380636 2.330931 0.000000 2.553840 3.814377 3.029431 2.784054 1.615790 0.000000 2.545632 3.032009 3.804057 2.771891 1.605526 2.305163 0.000000 3.941806 3.374438 5.249884 3.528108 4.341014 5.332053 3.494608 0.000000 4.730990 5.646945 5.634468 3.715343 4.458729 3.714178 3.717142 4.856577 0.000000 4.202606 5.525539 3.387830 4.271801 4.300400 3.383307 5.514477 7.750311 5.692552 0.000000 3.318501 3.650072 4.652892 3.209146 2.593302 3.065496 1.013549 3.089013 3.349185 6.265357 0.000000 3.456781 4.044300 4.710927 2.976910 2.878848 2.898813 1.581301 3.346333 2.348882 5.903343 1.001058 0.000000 3.321283 4.658122 3.641978 3.216241 2.599666 1.011658 3.062494 5.916505 3.339030 3.061107 3.627825 3.205151 0.000000 3.455055 4.713535 4.033299 2.979080 2.878830 1.579932 2.890560 5.393246 2.338178 3.716551 3.200438 2.551187 1.001580 0.000000 3.270724 3.236970 4.685228 3.116915 2.940350 3.752387 1.602555 2.094488 3.828151 6.741126 1.030473 1.647449 4.376538 3.926951 0.000000 3.272867 4.687774 3.226502 3.125003 2.947469 1.603378 3.748156 6.275025 3.816218 2.087286 4.376633 3.931862 1.032266 1.650010 4.986674 0.000000 3.789683 4.739055 4.729686 2.870109 3.499048 2.857263 2.855167 4.333322 0.967100 5.086678 2.650282 1.686868 2.647755 1.681989 3.157283 3.154425 0.000000 3.385115 4.288715 4.278220 2.214562 3.487305 3.082839 3.080600 3.958254 1.553821 4.903059 2.973418 2.121616 2.968628 2.114827 3.207336 3.200463 0.969880 0.000000 3.516367 2.886037 4.874065 3.422170 3.709792 4.851294 2.842500 0.966831 4.957356 7.476910 2.552054 3.067738 5.548865 5.144269 1.535791 5.976621 4.312810 4.064764 0.000000 2.777703 1.952791 4.056346 2.890360 3.225972 4.526373 2.796994 1.543262 5.182324 6.892919 2.848731 3.346242 5.290989 5.015368 1.983123 5.589836 4.425185 4.058773 0.973558 0.000000 3.499743 4.855342 2.878841 3.376236 3.717437 2.846336 4.826410 6.865892 4.877162 0.966816 5.517221 5.105349 2.546011 3.032751 5.938694 1.525762 4.247709 3.983039 6.648463 6.094390 0.000000 2.781279 4.056536 1.948996 2.893782 3.235892 2.801378 4.519629 6.383963 5.162881 1.545348 5.287806 5.014681 2.847977 3.341405 5.586900 1.979045 4.414305 4.042787 6.128509 5.475645 0.973372 0.000000 2.051169 2.627851 2.634911 3.191670 0.966395 2.193851 2.182584 4.926731 5.353983 4.630888 3.186307 3.651970 3.197142 3.654917 3.517532 3.530664 4.406799 4.448584 4.178737 3.651385 4.213840 3.671483 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0003,-1.2175,-.0187;1.1485,-2.0505,.0063;-1.1613,-2.033,.0303;.0171,-.3722,1.1083;-.0064,-.3705,-1.2225;-1.1601,.7582,-1.1472;1.145,.7469,-1.163;3.5234,-.0195,1.2799;.0168,3.3405,1.249;-4.1182,-.3795,.037;1.8135,1.4371,-.8406;1.2854,1.9866,-.1915;-1.8141,1.4509,-.8067;-1.2656,1.9941,-.1686;2.496,.8756,-.3107;-2.4904,.8924,-.2623;.017,2.4818,.8042;.0188,1.8073,1.5011;3.3504,-.2166,.3493;2.7415,-.9762,.3552;-3.2962,-.1585,.4955;-2.7337,-.9493,.4199;-.011,-.8823,-2.0422; 1.0734941 0.7537570 0.5346150 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= 298 RedAO= T EigKep= 1.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024884516761 -784.024884517 1 7.814020724819e+02 -3.281762092647e+03 9.971022108375e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1587S Wed Jun 28 12:51:41 2023 -24.65164 -24.65161 -24.64846 -19.19631 -19.19594 -19.16489 -19.15218 -19.15156 -19.14552 -6.86647 -1.20612 -1.16266 -1.16153 -1.10402 -1.09883 -1.04926 -1.03861 -1.03781 -1.02582 -0.59658 -0.58963 -0.58695 -0.58552 -0.57581 -0.56648 -0.55809 -0.55363 -0.53265 -0.51115 -0.50388 -0.46688 -0.44542 -0.43933 -0.43003 -0.42366 -0.42095 -0.41663 -0.41126 -0.39544 -0.39237 -0.37817 -0.37599 -0.36222 -0.35026 -0.34889 -0.34414 -0.01044 0.01577 0.02029 0.02899 0.05664 0.08022 0.08288 0.09247 0.10423 0.11941 0.12302 0.13298 0.13783 0.14601 0.14987 0.15619 0.16219 0.16838 0.17889 0.18219 0.18315 0.18973 0.19756 0.20762 0.21275 0.22314 0.23446 0.23549 0.23788 0.24113 0.24981 0.25419 0.25924 0.26452 0.26940 0.27766 0.28089 0.28656 0.29238 0.30204 0.32144 0.32327 0.32822 0.34065 0.34860 0.36307 0.36413 0.38537 0.39720 0.41163 0.43235 0.45807 0.45990 0.46707 0.48240 0.49394 0.50475 0.51036 0.51169 0.52052 0.52993 0.53801 0.54238 0.54435 0.56253 0.57807 0.58279 0.61045 0.61503 0.63399 0.63776 0.66865 0.72299 0.76147 0.91010 0.91909 0.92880 0.93740 0.94760 0.95444 0.95979 0.97483 0.99087 1.01225 1.01596 1.03064 1.04428 1.06171 1.06886 1.07910 1.08471 1.11105 1.15250 1.17964 1.19753 1.21499 1.22402 1.25121 1.26455 1.27101 1.27204 1.30339 1.32096 1.33582 1.34868 1.35631 1.36485 1.37752 1.39001 1.39661 1.41356 1.41846 1.42394 1.43714 1.46951 1.47638 1.49387 1.50565 1.51176 1.54920 1.56428 1.56933 1.58752 1.61775 1.62978 1.64759 1.68203 1.68481 1.70433 1.71914 1.74593 1.77090 1.78469 1.80049 1.89205 1.89849 1.91795 1.98270 1.99814 2.00259 2.01159 2.07547 2.08551 2.10313 2.12344 2.16214 2.17053 2.19802 2.25529 2.27246 2.30001 2.31031 2.34813 2.38629 2.40439 2.42454 2.53117 2.57155 2.60367 2.62106 2.65302 2.66936 2.70005 2.73574 2.75258 2.76347 2.80612 2.84614 2.89040 2.94643 3.07484 3.07867 3.10709 3.11877 3.12268 3.13598 3.14873 3.17180 3.19132 3.27103 3.27986 3.28502 3.28813 3.30784 3.31268 3.34947 3.44026 3.45807 3.50276 3.65446 3.67159 3.68347 3.77372 3.79651 3.81093 3.81347 3.82233 3.83097 3.83821 3.84410 3.85398 3.87158 3.88072 3.89490 3.90152 3.92114 3.95405 3.95840 3.96746 4.08977 4.22108 4.24500 4.36295 4.64444 4.65935 4.95343 4.96574 4.98373 5.07584 5.15173 5.18120 5.32490 5.35388 5.37030 5.42123 5.54968 5.58557 5.60317 5.61242 5.61986 5.64490 5.65766 5.70747 6.31806 6.33052 6.38877 6.41405 6.43171 6.46416 6.48188 6.61014 6.63241 14.54662 49.84177 49.85396 49.87954 49.88552 49.91008 49.99750 66.81570 66.85404 66.85560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972965 -0.418803 -0.421232 -0.461139 -0.807673 0.423382 0.433523 0.328079 0.399611 0.341855 -0.607758 0.462048 -0.572387 0.457226 0.531652 0.509481 -0.639800 0.318149 -0.630997 0.326979 -0.652201 0.340994 0.366046 1.00000 -1.5324 9.4071 -0.3555 9.5377 -37.7222 -48.5378 -49.4917 4.2394 11.6017 11.9494 7.5283 -3.2872 -4.2412 4.2394 11.6017 11.9494 -71.6115 82.1245 -2.5625 -1.4620 -3.8137 14.3862 16.0693 4.3608 26.7606 0.4205 -962.6766 -638.2366 -202.1997 75.5330 153.9456 3.9565 93.7817 27.3907 44.5163 -342.1141 -241.6320 -135.9363 10.7253 2.1100 0.6535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF82 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0248845 RMSD=1.784e-09 Dipole=-0.1357905,3.7346993,-0.3381406 Quadrupole=7.1627815,-2.278808,-4.8839735,2.905555,9.0426986,7.5164256 PG=C01 [X(B1F3H13O6)] 0 -0.2139256943 -1.3573146395 0.0137592526 0 0.8201932604 -2.3290526528 0.0424259921 0 -1.4650352537 -2.0122628262 0.15866478 0 -0.035843899 -0.4611052116 1.08609028 0 -0.1702522082 -0.5836160556 -1.2377356342 0 -1.1670012049 0.686966992 -1.1840132997 0 1.1147187587 0.3774206898 -1.2922413257 0 3.4910029037 -0.555078852 1.0943881401 0 0.4403208021 3.2226558393 1.002746156 0 -4.1852402724 0.0069385676 0.1851319498 0 1.8798289562 0.9921290162 -1.0392159551 0 1.4571578944 1.6397882273 -0.4036033153 0 -1.711130424 1.475766082 -0.8597130952 0 -1.0684435124 1.977651188 -0.2781403853 0 2.5103014221 0.3769362894 -0.5045033304 0 -2.4258517402 1.039846478 -0.2557926984 0 0.3105370081 2.348106276 0.6108267322 0 0.2603558861 1.7180569703 1.3464808659 0 3.2502774824 -0.7787160354 0.1851025142 0 2.5511051367 -1.451889786 0.2613335254 0 -3.3209265973 0.1446360543 0.5959048525 0 -2.8672995772 -0.7150891642 0.5454204149 0 -0.2787418332 -1.1345663283 -2.0242485855 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2139,-1.3573,.0138;.8202,-2.3291,.0424;-1.465,-2.0123,.1587;-.0358,-.4611,1.0861;-.1703,-.5836,-1.2377;-1.167,.687,-1.184;1.1147,.3774,-1.2922;3.491,-.5551,1.0944;.4403,3.2227,1.0027;-4.1852,.0069,.1851;1.8798,.9921,-1.0392;1.4572,1.6398,-.4036;-1.7111,1.4758,-.8597;-1.0684,1.9777,-.2781;2.5103,.3769,-.5045;-2.4259,1.0398,-.2558;.3105,2.3481,.6108;.2604,1.7181,1.3465;3.2503,-.7787,.1851;2.5511,-1.4519,.2613;-3.3209,.1446,.5959;-2.8673,-.7151,.5454;-.2787,-1.1346,-2.0242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 719.2481681036 23 23 23 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) -0.0257261269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419330 0.000000 1.419588 2.310008 0.000000 1.408829 2.304618 2.304082 0.000000 1.471991 2.380409 2.380636 2.330931 0.000000 2.553840 3.814377 3.029431 2.784054 1.615790 0.000000 2.545632 3.032009 3.804057 2.771891 1.605526 2.305163 0.000000 3.941806 3.374438 5.249884 3.528108 4.341014 5.332053 3.494608 0.000000 4.730990 5.646945 5.634468 3.715343 4.458729 3.714178 3.717142 4.856577 0.000000 4.202606 5.525539 3.387830 4.271801 4.300400 3.383307 5.514477 7.750311 5.692552 0.000000 3.318501 3.650072 4.652892 3.209146 2.593302 3.065496 1.013549 3.089013 3.349185 6.265357 0.000000 3.456781 4.044300 4.710927 2.976910 2.878848 2.898813 1.581301 3.346333 2.348882 5.903343 1.001058 0.000000 3.321283 4.658122 3.641978 3.216241 2.599666 1.011658 3.062494 5.916505 3.339030 3.061107 3.627825 3.205151 0.000000 3.455055 4.713535 4.033299 2.979080 2.878830 1.579932 2.890560 5.393246 2.338178 3.716551 3.200438 2.551187 1.001580 0.000000 3.270724 3.236970 4.685228 3.116915 2.940350 3.752387 1.602555 2.094488 3.828151 6.741126 1.030473 1.647449 4.376538 3.926951 0.000000 3.272867 4.687774 3.226502 3.125003 2.947469 1.603378 3.748156 6.275025 3.816218 2.087286 4.376633 3.931862 1.032266 1.650010 4.986674 0.000000 3.789683 4.739055 4.729686 2.870109 3.499048 2.857263 2.855167 4.333322 0.967100 5.086678 2.650282 1.686868 2.647755 1.681989 3.157283 3.154425 0.000000 3.385115 4.288715 4.278220 2.214562 3.487305 3.082839 3.080600 3.958254 1.553821 4.903059 2.973418 2.121616 2.968628 2.114827 3.207336 3.200463 0.969880 0.000000 3.516367 2.886037 4.874065 3.422170 3.709792 4.851294 2.842500 0.966831 4.957356 7.476910 2.552054 3.067738 5.548865 5.144269 1.535791 5.976621 4.312810 4.064764 0.000000 2.777703 1.952791 4.056346 2.890360 3.225972 4.526373 2.796994 1.543262 5.182324 6.892919 2.848731 3.346242 5.290989 5.015368 1.983123 5.589836 4.425185 4.058773 0.973558 0.000000 3.499743 4.855342 2.878841 3.376236 3.717437 2.846336 4.826410 6.865892 4.877162 0.966816 5.517221 5.105349 2.546011 3.032751 5.938694 1.525762 4.247709 3.983039 6.648463 6.094390 0.000000 2.781279 4.056536 1.948996 2.893782 3.235892 2.801378 4.519629 6.383963 5.162881 1.545348 5.287806 5.014681 2.847977 3.341405 5.586900 1.979045 4.414305 4.042787 6.128509 5.475645 0.973372 0.000000 2.051169 2.627851 2.634911 3.191670 0.966395 2.193851 2.182584 4.926731 5.353983 4.630888 3.186307 3.651970 3.197142 3.654917 3.517532 3.530664 4.406799 4.448584 4.178737 3.651385 4.213840 3.671483 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0003,-1.2175,-.0187;1.1485,-2.0505,.0063;-1.1613,-2.033,.0303;.0171,-.3722,1.1083;-.0064,-.3705,-1.2225;-1.1601,.7582,-1.1472;1.145,.7469,-1.163;3.5234,-.0195,1.2799;.0168,3.3405,1.249;-4.1182,-.3795,.037;1.8135,1.4371,-.8406;1.2854,1.9866,-.1915;-1.8141,1.4509,-.8067;-1.2656,1.9941,-.1686;2.496,.8756,-.3107;-2.4904,.8924,-.2623;.017,2.4818,.8042;.0188,1.8073,1.5011;3.3504,-.2166,.3493;2.7415,-.9762,.3552;-3.2962,-.1585,.4955;-2.7337,-.9493,.4199;-.011,-.8823,-2.0422; 1.0734941 0.7537570 0.5346150 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= 507 RedAO= T EigKep= 4.61D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.029739689068 -784.062653290807 -0.032913601739 -784.062795699813 -0.000142409006 -784.062950158670 -0.000154458857 -784.062957689384 -0.000007530714 -784.062958490579 -0.000000801195 -784.062958519591 -0.000000029012 -784.062958528022 -0.000000008431 -784.062958528059 -0.000000000037 -784.062958528100 -0.000000000041 -784.062958528 10 7.812959181492e+02 -3.281994270672e+03 9.974024691837e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1409.500S Wed Jun 28 12:55:00 2023 -24.64980 -24.64976 -24.64641 -19.19588 -19.19552 -19.16454 -19.15184 -19.15119 -19.14349 -6.85633 -1.20230 -1.15970 -1.15839 -1.10293 -1.09777 -1.04844 -1.03736 -1.03658 -1.02357 -0.59552 -0.58855 -0.58487 -0.58313 -0.57478 -0.56533 -0.55660 -0.55231 -0.52988 -0.50829 -0.50084 -0.46621 -0.44543 -0.43843 -0.42931 -0.42277 -0.42028 -0.41611 -0.41107 -0.39475 -0.39136 -0.37734 -0.37495 -0.36239 -0.35041 -0.34905 -0.34347 -0.01104 0.01489 0.01944 0.02803 0.05448 0.07733 0.08143 0.09082 0.10059 0.11647 0.12060 0.13009 0.13654 0.14243 0.14815 0.15466 0.15991 0.16505 0.17047 0.17867 0.18011 0.18608 0.19508 0.19876 0.20080 0.21560 0.23115 0.23285 0.23412 0.23514 0.24479 0.24700 0.25347 0.25680 0.26564 0.26922 0.27306 0.27394 0.28821 0.29330 0.30437 0.30579 0.31578 0.33170 0.33992 0.35201 0.35524 0.36840 0.38056 0.39572 0.40304 0.42304 0.43455 0.44476 0.45003 0.46682 0.47690 0.48030 0.48217 0.49194 0.49570 0.50116 0.50291 0.51111 0.51408 0.53212 0.53729 0.54906 0.55643 0.56443 0.58432 0.58875 0.61034 0.62320 0.63161 0.64883 0.65685 0.66121 0.66404 0.67989 0.69184 0.70552 0.72078 0.72923 0.73923 0.77108 0.77936 0.78307 0.79705 0.80980 0.81731 0.82623 0.83838 0.86283 0.86776 0.87866 0.88282 0.90322 0.90522 0.91595 0.92522 0.93913 0.95177 0.96126 0.97122 0.97496 0.99651 1.01280 1.01607 1.02754 1.04258 1.05666 1.05997 1.06638 1.06864 1.08552 1.08594 1.10382 1.11048 1.11886 1.12699 1.13733 1.15913 1.16325 1.16916 1.17661 1.19263 1.20918 1.21522 1.22593 1.24229 1.25119 1.25953 1.27226 1.28071 1.29277 1.30247 1.31451 1.32449 1.33000 1.34505 1.35049 1.35671 1.37263 1.38473 1.39076 1.41059 1.41520 1.42421 1.43811 1.44934 1.45637 1.45955 1.47099 1.47964 1.48638 1.50130 1.50751 1.52025 1.53465 1.54530 1.56005 1.56249 1.57934 1.59430 1.60090 1.62161 1.63629 1.64111 1.64683 1.65619 1.66705 1.68578 1.70898 1.72007 1.72259 1.75948 1.77025 1.79739 1.80554 1.81703 1.84305 1.84547 1.89629 1.90890 1.93500 1.94497 1.97057 1.99843 2.05644 2.06462 2.07233 2.13748 2.16223 2.16962 2.18970 2.20012 2.23855 2.24289 2.27028 2.28274 2.32179 2.36602 2.50118 2.52654 2.56029 2.59829 2.67690 2.71480 2.72433 2.73002 2.76412 2.76953 2.78470 2.80994 2.82256 2.83558 2.84925 2.88425 2.92301 2.93540 2.97043 2.99936 3.05852 3.12693 3.15913 3.16650 3.19859 3.20862 3.21300 3.24192 3.27239 3.29741 3.31552 3.31950 3.34464 3.36056 3.36260 3.38705 3.40235 3.41376 3.41842 3.42968 3.44340 3.45509 3.46033 3.48824 3.50859 3.52755 3.53284 3.53941 3.56040 3.58986 3.61968 3.66205 3.69790 3.74233 3.78493 3.79942 3.83779 3.90890 3.94636 3.98098 4.01232 4.02452 4.03362 4.05390 4.07477 4.10128 4.10978 4.15063 4.16792 4.17570 4.21281 4.22509 4.26337 4.29240 4.30291 4.31237 4.32214 4.35090 4.39105 4.41237 4.57376 4.59115 4.59301 4.63692 4.65120 4.66342 4.67504 4.68155 4.70153 4.71723 4.72715 4.74764 4.76619 4.78808 4.79692 4.80567 4.82187 4.85246 4.86339 4.87546 4.88749 4.88880 4.90815 4.91969 4.94666 5.00066 5.01750 5.02272 5.03034 5.06945 5.07099 5.08931 5.09442 5.12365 5.17186 5.17942 5.18347 5.18790 5.21094 5.24293 5.25015 5.27271 5.28706 5.28994 5.32282 5.34127 5.36154 5.36737 5.37534 5.38428 5.40343 5.41313 5.42235 5.42804 5.45661 5.47268 5.48240 5.49015 5.51482 5.53160 5.56023 5.57149 5.58365 5.58984 5.59652 5.61062 5.63764 5.65458 5.68973 5.73570 5.74112 5.74846 5.77435 5.80689 5.84573 5.85220 5.88940 5.91548 5.95209 6.11080 6.41461 6.49089 6.50832 6.52323 6.54059 6.62893 6.64715 6.65057 6.65152 6.66070 6.69433 6.71751 6.72941 6.73386 6.74490 6.76176 6.77731 6.80252 6.83155 6.87052 6.87126 6.91540 6.93493 6.96312 6.96671 6.99181 7.01131 7.02494 7.05163 7.05495 7.07020 7.12564 7.14396 7.14589 7.23909 7.34988 7.37164 7.39685 7.43172 7.45538 7.66313 8.04584 8.07466 14.35249 14.36013 14.37030 14.37446 14.38430 14.39119 14.39514 14.40317 14.41655 14.43269 14.44416 14.46069 14.46574 14.48248 14.48741 14.49299 14.51634 14.58202 14.65993 14.66121 14.66600 14.69356 14.85893 14.86320 14.93290 14.93623 14.98420 15.04994 15.05178 15.05660 16.02815 19.33334 19.34926 19.36024 19.38433 19.40063 19.40373 19.41871 19.43623 19.44153 19.47146 19.48186 19.55311 19.59065 19.60597 19.63881 49.97137 49.98048 50.02379 50.02742 50.03519 50.16498 66.99896 67.05378 67.07614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.156034 -0.444170 -0.451509 -0.451001 -0.911631 0.479485 0.492995 0.288647 0.349127 0.304615 -0.733530 0.494579 -0.708758 0.501817 0.629396 0.610224 -0.630938 0.322117 -0.668438 0.359090 -0.696040 0.376100 0.331788 1.00000 -1.4598 9.4974 -0.4571 9.6198 -36.8240 -47.9327 -49.2254 4.0552 11.0804 11.6354 7.8367 -3.2720 -4.5647 4.0552 11.0804 11.6354 -68.9277 82.1387 -2.7891 -1.3849 -2.4314 13.7344 15.5688 4.6009 25.8801 0.3874 -946.4817 -632.7657 -201.7796 72.8432 147.8315 3.7066 91.8779 26.4841 43.3344 -340.7173 -239.7076 -135.6946 10.1881 1.8976 0.6580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF82 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0629585 RMSD=2.207e-09 Dipole=-0.1049091,3.7640043,-0.3813109 Quadrupole=7.3136088,-2.2494315,-5.0641774,2.7136441,8.6197813,7.3292239 PG=C01 [X(B1F3H13O6)] 0 -0.2139256943 -1.3573146395 0.0137592526 0 0.8201932604 -2.3290526528 0.0424259921 0 -1.4650352537 -2.0122628262 0.15866478 0 -0.035843899 -0.4611052116 1.08609028 0 -0.1702522082 -0.5836160556 -1.2377356342 0 -1.1670012049 0.686966992 -1.1840132997 0 1.1147187587 0.3774206898 -1.2922413257 0 3.4910029037 -0.555078852 1.0943881401 0 0.4403208021 3.2226558393 1.002746156 0 -4.1852402724 0.0069385676 0.1851319498 0 1.8798289562 0.9921290162 -1.0392159551 0 1.4571578944 1.6397882273 -0.4036033153 0 -1.711130424 1.475766082 -0.8597130952 0 -1.0684435124 1.977651188 -0.2781403853 0 2.5103014221 0.3769362894 -0.5045033304 0 -2.4258517402 1.039846478 -0.2557926984 0 0.3105370081 2.348106276 0.6108267322 0 0.2603558861 1.7180569703 1.3464808659 0 3.2502774824 -0.7787160354 0.1851025142 0 2.5511051367 -1.451889786 0.2613335254 0 -3.3209265973 0.1446360543 0.5959048525 0 -2.8672995772 -0.7150891642 0.5454204149 0 -0.2787418332 -1.1345663283 -2.0242485855