Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization acidity/ CONF9 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8854,-1.1298,.6027;-.4517,-1.0794,-.7492;-2.2933,-1.2025,.5918;-.3786,-2.3272,1.1553;-.4853,.0245,1.3574;.4587,.0095,1.6168;2.5,-.1634,2.8442;-.1457,2.0923,-1.3514;2.7035,-.0685,-1.3702;-1.3006,1.5025,-2.5668;-2.0872,1.4446,-1.9804;2.9793,1.4119,-.4651;2.9239,1.0265,.4231;-.9906,.593,-2.6251;2.0889,1.8046,-.593;.3982,2.3306,-.5698;.1167,1.6882,.0954;2.2318,-.0759,1.9239;2.4643,-.933,1.4967;2.4782,-.9331,-1.7836;1.5149,-.9497,-1.7672;-2.2358,2.1766,1.5197;-1.612,1.4243,1.5659;-1.6993,2.8919,1.162;-3.4255,1.2743,-.832;-3.061,1.6615,-.0087;-3.3767,.3267,-.6641;2.7436,-2.3671,.5439;2.6979,-1.9265,-.3342;1.8759,-2.7712,.6498; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229270/Gau-9439.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229270/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 15 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 23 18 18 10 16 12 20 11 14 25 13 15 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4207 1.4098 1.4128 1.4359 0.9791 1.809 1.8015 0.9625 1.7773 0.9816 1.757 0.9844 0.9829 0.9626 1.7717 0.9698 0.9816 1.7709 0.9667 0.9855 1.7443 0.9636 1.7708 0.9784 0.9631 1.8118 0.98 0.9636 0.9835 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 8 8 11 9 9 13 8 8 15 6 6 7 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 23 11 14 14 13 15 15 15 17 17 7 19 19 21 29 29 24 26 26 26 27 27 29 30 30 107.4165 107.0208 112.7424 108.5148 108.8933 112.0708 113.3044 120.6012 125.5758 97.5553 98.3781 103.785 97.3562 97.3292 103.0951 116.5178 103.0185 95.1422 116.1996 101.5085 105.6459 103.6985 96.9275 95.7644 103.5028 96.4078 98.7137 103.033 99.7396 102.9036 96.4238 98.0863 104.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 10 12 10 12 18 5 22 20 5 10 12 10 12 18 5 22 20 6 8 9 11 15 19 23 26 29 6 8 9 11 15 19 23 26 29 18 16 20 25 16 28 22 25 28 18 16 20 25 16 28 22 25 28 4 1 1 1 4 1 8 1 1 4 1 1 1 4 1 8 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.5484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.373 173.3526 175.6644 171.0066 174.3008 172.1831 172.061 173.3779 174.3784 184.8459 182.6558 178.9288 174.5216 174.0317 174.7839 180.5196 186.0126 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 4 4 1 1 23 23 1 1 6 6 11 11 14 14 8 8 14 14 9 9 13 13 13 13 15 15 6 6 7 7 9 9 21 21 23 23 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 5 5 5 18 18 18 18 22 22 22 22 16 16 16 16 25 25 25 25 16 16 16 16 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 25 6 23 6 23 6 23 7 19 7 19 24 26 24 26 15 17 15 17 26 27 26 27 8 17 8 17 21 29 21 29 29 30 29 30 19 30 19 30 11 27 11 27 -76.7203 95.4673 164.1694 -23.643 44.1071 -143.7052 -114.4435 -0.576 77.113 -169.0195 -122.3431 -23.2326 45.2516 144.3621 145.5008 45.6211 40.9416 -58.9381 5.986 -99.3255 105.8154 0.5038 -30.4161 75.178 -128.641 -23.0468 84.3278 -12.2653 -19.5223 -116.1155 76.6326 -28.1668 -161.3498 93.8508 23.1665 121.7114 -80.9657 17.5792 -66.5693 35.2174 37.7766 139.5633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1070.5377430375 30 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= 388 RedAO= T EigKep= 1.46D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 35 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00256 0.00289 0.00361 0.00412 0.00444 0.00474 0.00483 0.00573 0.00729 0.00785 0.00879 0.01266 0.01379 0.01774 0.01974 0.02353 0.02633 0.02732 0.02813 0.03454 0.03845 0.04260 0.04672 0.05156 0.05443 0.05523 0.05774 0.05917 0.06150 0.06264 0.06384 0.06556 0.06703 0.06960 0.07137 0.07299 0.07334 0.07651 0.07805 0.08133 0.08329 0.08618 0.08950 0.09553 0.09787 0.10289 0.10720 0.11120 0.11782 0.12778 0.13067 0.13552 0.15163 0.15902 0.19316 0.22737 0.24272 0.26244 0.26932 0.36836 0.39766 0.42306 0.43689 0.44398 0.48658 0.49584 0.49918 0.50853 0.51061 0.51194 0.51316 0.52370 0.54255 0.54486 0.54795 0.54859 0.55015 0.55142 0.55380 0.56121 0.62811 0.93325 1.34743 -4.21124814e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.74461 2.68600 2.69548 2.70044 1.85053 3.42623 3.44736 1.82360 3.60524 1.84664 3.44326 1.85707 1.85317 1.83412 3.51156 1.84607 1.85435 3.44868 1.84659 1.86082 3.39499 1.83539 3.46154 1.85343 1.82436 3.53566 1.85139 1.83361 1.85709 1.83377 1.85757 1.85788 1.95974 1.89293 1.92203 1.96868 1.98391 2.15318 2.12399 1.63882 1.54716 1.79569 1.63981 1.70386 1.80450 2.02455 1.78446 1.62651 2.12888 1.71771 1.85802 1.80839 1.73558 1.61121 1.81971 1.60994 1.84005 1.85595 1.59703 1.78327 1.64657 1.63384 1.80201 3.18002 2.78259 2.99604 2.92593 2.95158 2.90072 3.00289 2.87507 2.93365 3.02446 3.23932 3.19141 3.16882 3.03252 2.99677 3.07160 3.05769 3.22625 -1.47639 1.88665 2.74020 -0.17995 0.62284 -2.29730 -2.11657 -0.08182 0.88805 2.92281 -2.37276 -0.53602 0.94870 2.78544 2.66633 1.04977 0.86924 -0.74732 -0.00467 -1.78419 1.54589 -0.23362 -0.60839 1.19379 -2.25914 -0.45696 1.38298 -0.24600 -0.42611 -2.05508 1.37430 -0.42779 -2.70764 1.77345 0.30306 1.93459 -1.50464 0.12689 -1.01095 0.59562 0.80661 2.41319 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00032 0.00000 -0.00009 0.00000 0.00011 -0.00001 0.00001 -0.00000 -0.00033 0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00008 -0.00000 0.00004 0.00000 0.00000 0.00030 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00003 -0.00003 -0.00008 0.00002 -0.00002 0.00011 -0.00002 0.00004 0.00003 0.00001 -0.00010 0.00030 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00003 0.00010 0.00018 0.00001 0.00006 0.00011 -0.00001 0.00001 0.00010 -0.00007 -0.00005 -0.00006 -0.00010 -0.00012 -0.00015 -0.00005 -0.00024 -0.00010 0.00004 0.00001 0.00006 -0.00002 -0.00005 -0.00005 -0.00002 -0.00023 0.00009 -0.00023 0.00008 -0.00020 0.00011 -0.00005 0.00014 -0.00021 -0.00002 -0.00021 -0.00019 0.00009 0.00011 -0.00002 0.00005 -0.00001 0.00006 0.00018 0.00011 0.00019 0.00013 0.00022 0.00017 0.00011 0.00006 -0.00010 -0.00005 -0.00015 -0.00010 0.00008 0.00008 0.00044 0.00044 -0.00005 0.00006 -0.00004 0.00008 -0.00009 0.00008 -0.00013 0.00004 -0.00000 0.00001 0.00001 0.00005 0.00001 0.00006 -0.00007 0.00001 -0.00011 0.00000 -0.00009 0.00002 0.00001 0.00001 -0.00010 0.00003 -0.00001 0.00015 0.00001 -0.00000 0.00016 0.00000 0.00018 0.00001 0.00001 0.00010 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00009 -0.00004 0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00002 0.00017 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00004 0.00005 -0.00007 -0.00020 0.00004 0.00015 0.00006 0.00001 0.00008 -0.00010 0.00003 0.00006 0.00014 -0.00014 0.00016 0.00010 -0.00002 0.00004 0.00019 0.00021 0.00020 -0.00005 0.00017 -0.00007 0.00020 -0.00005 -0.00009 -0.00007 0.00010 0.00012 0.00017 0.00019 -0.00006 -0.00004 -0.00013 -0.00006 -0.00010 -0.00003 0.00004 0.00002 0.00014 0.00012 -0.00006 -0.00005 -0.00007 -0.00007 0.00007 0.00006 0.00006 0.00005 0.00001 -0.00004 0.00020 0.00015 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00008 -0.00007 -0.00006 0.00006 0.00002 0.00007 -0.00003 0.00009 0.00024 0.00002 -0.00020 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00042 0.00004 -0.00003 0.00019 0.00001 -0.00002 0.00025 -0.00000 0.00022 0.00002 0.00001 0.00039 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00008 0.00004 0.00002 -0.00007 0.00011 -0.00005 0.00013 -0.00009 0.00005 0.00004 -0.00001 -0.00009 0.00047 0.00003 -0.00004 -0.00002 -0.00008 -0.00003 -0.00004 -0.00001 0.00005 0.00007 0.00020 0.00002 0.00010 0.00014 0.00004 -0.00006 -0.00010 -0.00003 0.00010 -0.00000 -0.00009 -0.00004 -0.00026 -0.00002 -0.00019 0.00004 -0.00010 0.00017 0.00016 -0.00005 -0.00001 0.00014 0.00018 -0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00006 -0.00014 0.00007 -0.00011 0.00010 -0.00004 0.00000 0.00003 0.00007 -0.00015 -0.00001 -0.00011 0.00003 0.00021 0.00014 0.00032 0.00025 0.00017 0.00012 0.00004 -0.00001 -0.00002 0.00002 -0.00009 -0.00004 0.00008 0.00004 0.00064 0.00060 -0.00007 0.00007 -0.00005 0.00009 -0.00013 0.00005 -0.00021 -0.00003 2.74456 2.68606 2.69551 2.70050 1.85051 3.42631 3.44760 1.82361 3.60504 1.84664 3.44328 1.85708 1.85319 1.83413 3.51113 1.84610 1.85432 3.44887 1.84660 1.86081 3.39524 1.83539 3.46176 1.85345 1.82436 3.53605 1.85136 1.83362 1.85707 1.83378 1.85758 1.85790 1.95975 1.89290 1.92204 1.96865 1.98384 2.15321 2.12401 1.63875 1.54727 1.79564 1.63994 1.70377 1.80455 2.02460 1.78445 1.62642 2.12935 1.71775 1.85798 1.80837 1.73549 1.61119 1.81967 1.60992 1.84009 1.85602 1.59723 1.78328 1.64667 1.63399 1.80205 3.17996 2.78249 2.99601 2.92603 2.95158 2.90062 3.00285 2.87481 2.93363 3.02427 3.23936 3.19131 3.16899 3.03268 2.99672 3.07158 3.05783 3.22643 -1.47642 1.88669 2.74014 -0.17993 0.62283 -2.29724 -2.11671 -0.08175 0.88794 2.92290 -2.37280 -0.53602 0.94873 2.78551 2.66618 1.04976 0.86914 -0.74729 -0.00446 -1.78405 1.54622 -0.23337 -0.60822 1.19391 -2.25910 -0.45697 1.38296 -0.24598 -0.42620 -2.05513 1.37438 -0.42775 -2.70700 1.77405 0.30299 1.93466 -1.50469 0.12698 -1.01109 0.59567 0.80640 2.41316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001277 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.099848e-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 15 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 23 18 18 10 16 12 20 11 14 25 13 15 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4524 1.4214 1.4264 1.429 0.9793 1.8131 1.8243 0.965 1.9078 0.9772 1.8221 0.9827 0.9807 0.9706 1.8582 0.9769 0.9813 1.825 0.9772 0.9847 1.7966 0.9712 1.8318 0.9808 0.9654 1.871 0.9797 0.9703 0.9827 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 8 8 11 9 9 13 8 8 15 6 6 7 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 23 11 14 14 13 15 15 15 17 17 7 19 19 21 29 29 24 26 26 26 27 27 29 30 30 106.4308 106.4486 112.2846 108.4567 110.1243 112.7969 113.6698 123.3679 121.6957 93.8974 88.6459 102.8857 93.9542 97.6238 103.3905 115.9984 102.2422 93.1921 121.9759 98.4176 106.4568 103.6131 99.4412 92.3157 104.2619 92.2427 105.427 106.3382 91.5031 102.1736 94.3416 93.6123 103.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 10 12 10 12 18 5 22 20 5 10 12 10 12 18 5 22 6 8 9 11 15 19 23 26 29 6 8 9 11 15 19 23 26 18 16 20 25 16 28 22 25 28 18 16 20 25 16 28 22 25 4 1 1 1 4 1 8 1 1 4 1 1 1 4 1 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.2017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 159.4309 171.6603 167.6433 169.1131 166.1987 172.0532 164.7294 168.0856 173.2887 185.5993 182.8543 181.56 173.7506 171.7023 175.9895 175.1928 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 4 4 1 1 23 23 1 1 6 6 11 11 14 14 8 8 14 14 9 9 13 13 13 13 15 15 6 6 7 7 9 9 21 21 23 23 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 5 5 5 5 5 5 18 18 18 18 22 22 22 22 16 16 16 16 25 25 25 25 16 16 16 16 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 6 23 6 23 6 23 7 19 7 19 24 26 24 26 15 17 15 17 26 27 26 27 8 17 8 17 21 29 21 29 29 30 29 30 19 30 19 30 11 27 11 -84.591 108.097 157.0019 -10.3101 35.6863 -131.6258 -121.2705 -4.6877 50.8818 167.4645 -135.9493 -30.7118 54.3564 159.594 152.7696 60.1473 49.8041 -42.8182 -0.2675 -102.2264 88.5732 -13.3857 -34.858 68.3992 -129.4392 -26.182 79.2388 -14.0945 -24.4144 -117.7477 78.7415 -24.5107 -155.1362 101.6115 17.3639 110.8436 -86.2095 7.2702 -57.9234 34.1268 46.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334236408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8854,-1.1298,.6027;-.4517,-1.0794,-.7492;-2.2933,-1.2025,.5918;-.3786,-2.3272,1.1553;-.4853,.0245,1.3574;.4587,.0095,1.6168;2.5,-.1634,2.8442;-.1457,2.0923,-1.3514;2.7036,-.0685,-1.3702;-1.3006,1.5025,-2.5668;-2.0872,1.4446,-1.9803;2.9793,1.4119,-.4651;2.9239,1.0265,.4231;-.9906,.593,-2.6251;2.0889,1.8046,-.593;.3981,2.3306,-.5698;.1167,1.6882,.0954;2.2318,-.0759,1.9239;2.4643,-.933,1.4967;2.4782,-.9331,-1.7836;1.5149,-.9497,-1.7672;-2.2358,2.1766,1.5197;-1.612,1.4243,1.5659;-1.6993,2.8919,1.162;-3.4255,1.2743,-.832;-3.061,1.6615,-.0087;-3.3767,.3267,-.6641;2.7436,-2.3671,.5439;2.6979,-1.9265,-.3342;1.8759,-2.7712,.6498; 0.000000 1.420691 0.000000 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49.95174 49.96897 49.98991 66.85062 66.87036 66.87789 1-A. 2.2359 -0.6417 2.9001 3.7177 -129.8275 -119.8439 -88.5822 -9.0587 10.4358 1.5705 -17.0763 -7.0927 24.1690 -9.0587 10.4358 1.5705 22.8348 -40.3572 13.2486 -8.8590 -27.1495 38.1537 23.2494 -19.1999 6.8466 -24.8580 -3196.9555 -1544.2552 -794.8554 -6.9693 114.3088 -56.1268 -12.2217 127.7662 31.3816 -732.1944 -596.7970 -389.2523 55.9756 -35.1265 -49.7297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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3.767831 5.569001 5.267372 4.486211 4.812579 3.388346 2.827979 4.933596 5.570196 6.501748 5.825176 0.000000 2.859967 3.771681 2.931943 3.942220 1.813082 2.472229 4.474479 3.352516 5.308918 4.145424 3.602979 4.888232 4.516467 3.994787 4.207587 2.997905 2.226674 4.070077 4.642676 5.646934 4.977671 0.980794 0.000000 4.253630 4.894131 4.287443 5.419478 3.141254 3.629940 5.265266 3.364086 5.991107 4.432250 3.864691 5.196248 4.983786 4.595005 4.397421 2.938305 2.609513 4.924043 5.660586 6.493293 5.904410 0.965407 1.536391 0.000000 3.666279 3.886279 2.859138 4.986922 3.703292 4.652785 7.050837 3.472442 6.319942 2.823749 1.858236 6.410718 6.403267 3.062521 5.555426 3.923638 3.578851 6.411036 6.734186 6.387047 5.500670 2.825676 2.946324 3.268705 0.000000 3.611538 4.059437 2.996265 4.934905 3.285905 4.188312 6.468941 3.308017 6.211081 3.227353 2.331769 6.057579 5.973330 3.437864 5.197638 3.527186 3.127089 5.909811 6.349728 6.403472 5.576493 1.870988 2.146200 2.322408 0.979716 0.000000 2.930812 3.266404 1.945580 4.164222 3.248408 4.224024 6.674866 3.679931 6.000908 2.946427 2.118755 6.293954 6.202171 2.873327 5.527712 4.094080 3.566914 6.025558 6.235946 5.957000 5.029549 3.016381 2.866893 3.624862 0.970304 1.517319 0.000000 3.662482 3.701795 4.977946 2.867270 3.921489 3.301395 3.299400 5.762210 3.086074 6.311266 6.629410 4.081442 3.520352 5.438478 4.524900 5.474503 4.864062 2.756246 1.796552 2.798413 2.942764 6.674251 5.697657 6.897767 7.215544 7.058766 6.561590 0.000000 3.588248 3.263292 4.940791 3.106883 3.882910 3.345334 3.663987 5.174367 2.216231 5.685942 6.121397 3.495584 3.141848 4.828038 3.936236 4.972051 4.486944 2.930699 2.112030 1.831769 2.107716 6.620888 5.663875 6.764868 6.937953 6.842239 6.344059 0.982730 0.000000 2.921942 3.155974 4.146061 1.942122 3.396655 2.946866 3.498575 5.560682 3.444829 5.930048 6.143839 4.459536 3.887499 5.027905 4.712349 5.343145 4.621369 2.933087 2.094979 3.078067 2.905920 6.156770 5.177137 6.497828 6.566077 6.449803 5.842921 0.970389 1.531171 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2593,-1.3613,-.0976;-.0125,-.6924,-1.363;-1.5219,-2.0023,-.2213;.746,-2.365,.0314;-.2762,-.4499,1.0029;.6127,-.2513,1.3626;2.5916,.1386,2.7964;-1.1769,2.1644,-.6122;2.3417,1.398,-1.1483;-2.0178,1.2528,-2.0619;-2.7078,.8478,-1.4947;2.0511,2.5496,.2335;2.2133,1.8737,.9198;-1.3027,.5971,-2.0342;1.0722,2.5815,.1727;-.7277,2.2898,.2465;-.6211,1.3706,.5607;2.2733,.2826,1.8968;2.8078,-.3046,1.3145;2.4316,.6737,-1.8064;1.5649,.2358,-1.7841;-2.6483,.3329,2.2373;-1.7881,.0165,1.8883;-2.5271,1.2851,2.3409;-3.7225,-.1799,-.3254;-3.4851,.1154,.5781;-3.1388,-.9448,-.4507;3.4024,-1.2901,-.065;3.1898,-.6086,-.7404;2.6192,-1.863,-.0729; 0.6023033 0.3797894 0.3428969 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 8.79680872e-01 -2.52463775e-01 1.14096771e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001989152 0.006242165 0.003732925 0.004810068 0.001615578 -0.010848382 -0.010716764 0.000603256 -0.000899885 0.005379891 -0.009206183 0.004097806 0.000480823 0.005087979 0.000718405 -0.000297602 -0.000920268 -0.000921702 0.000830199 0.000384850 0.002447891 -0.001032299 0.000164365 -0.001242745 0.000774892 0.001511569 0.000231797 0.000677180 0.002368878 -0.001903609 -0.002119658 0.000225427 0.001053475 0.002524340 0.000748718 -0.001710135 -0.000254637 -0.001775086 0.003806807 0.001659789 -0.003818058 -0.000342123 -0.001688947 0.001449998 -0.000563014 0.001845230 0.002772123 -0.000250261 -0.001842633 -0.003459998 0.003874100 0.000106618 0.002677353 -0.001828712 0.000674876 -0.001235185 -0.000098560 0.002389550 -0.001390631 -0.001435088 -0.005622389 -0.000441954 0.000384796 -0.002465558 0.000916026 0.000510538 0.002176884 -0.004117577 -0.000145427 0.001320382 0.002967587 -0.000453928 -0.001322281 0.002005166 -0.002089921 0.000708649 0.001191893 0.002407257 0.000426307 -0.004888168 0.000910950 0.002766448 -0.000223509 0.001118942 0.000281840 0.000335237 -0.001557829 -0.004460353 -0.001791549 0.000995634 0.010848382 0.002919362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59646216440 -1012.59646244823 -0.000000283831 -1012.59646244653 0.000000001698 -1012.59646245242 -0.000000005890 -1012.59646245248 -0.000000000050 -1012.59646245 5 1.009319076588e+03 -4.588617094260e+03 1.480494426210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT31229.600S Tue Aug 1 18:57:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.125743 -0.533086 -0.499570 -0.478710 -1.031001 0.475874 0.337280 0.415289 0.393678 -0.726297 0.416707 -0.728236 0.335222 0.308937 0.399375 -0.790254 0.361150 -0.781885 0.415686 -0.711418 0.310436 -0.705586 0.399955 0.307255 -0.721183 0.404261 0.307029 -0.710053 0.394425 0.308979 -1.00000 -24.64351 -24.64150 -24.64137 -19.12950 -19.12166 -19.11863 -19.11753 -19.11593 -19.11494 -19.11379 -19.11118 -19.10821 -6.85214 -1.19498 -1.15216 -1.15086 -1.02387 -1.01755 -1.01047 -1.00890 -1.00698 -1.00120 -0.99489 -0.99306 -0.98737 -0.57446 -0.54240 -0.53433 -0.52917 -0.52807 -0.52362 -0.52238 -0.52053 -0.51461 -0.51029 -0.49571 -0.49171 -0.43875 -0.42656 -0.42272 -0.41710 -0.41443 -0.40958 -0.40435 -0.40144 -0.39519 -0.39093 -0.38433 -0.37900 -0.37479 -0.36738 -0.35064 -0.32799 -0.32265 -0.32128 -0.31843 -0.31666 -0.31494 -0.31321 -0.31200 -0.30935 -0.00151 0.02354 0.02922 0.03270 0.06688 0.07580 0.08078 0.08497 0.08718 0.11551 0.11845 0.12335 0.12704 0.13441 0.14045 0.14639 0.15351 0.15798 0.16344 0.17088 0.17416 0.17743 0.17954 0.18236 0.18543 0.19614 0.20061 0.21037 0.21753 0.21831 0.22356 0.22888 0.23354 0.24035 0.24402 0.24700 0.25159 0.25630 0.25969 0.26360 0.26555 0.26967 0.27319 0.27674 0.28027 0.28201 0.28393 0.29197 0.29870 0.30487 0.30758 0.31792 0.32717 0.33203 0.33829 0.35564 0.37084 0.38241 0.39742 0.40689 0.41764 0.43298 0.44496 0.45320 0.46612 0.48021 0.48373 0.49346 0.51171 0.51530 0.51809 0.52317 0.53346 0.54077 0.54740 0.55300 0.56316 0.57182 0.57991 0.58221 0.58698 0.59386 0.60213 0.62773 0.63514 0.64965 0.65760 0.66432 0.67325 0.67993 0.70359 0.71167 0.76467 0.81142 0.94859 0.95766 0.96001 0.97442 0.97779 0.98360 0.99941 1.00567 1.00787 1.01687 1.02275 1.03384 1.04075 1.05010 1.05491 1.05993 1.06913 1.07279 1.08095 1.09229 1.09635 1.10886 1.10977 1.12355 1.12816 1.14802 1.16635 1.20448 1.21749 1.23352 1.25104 1.26683 1.28195 1.29003 1.29739 1.31625 1.32154 1.33173 1.34587 1.34892 1.36228 1.36656 1.36957 1.37662 1.38293 1.39515 1.40150 1.40973 1.41512 1.42335 1.42786 1.43698 1.43972 1.45385 1.45670 1.47286 1.48675 1.49096 1.50560 1.51590 1.53135 1.53342 1.55653 1.56112 1.57817 1.58408 1.59235 1.60055 1.62404 1.64080 1.65438 1.67154 1.69784 1.70200 1.71077 1.73124 1.74795 1.76129 1.77098 1.78042 1.79966 1.81711 1.84091 1.86789 2.00793 2.04627 2.05608 2.07612 2.13731 2.17065 2.18950 2.19444 2.22139 2.23416 2.25704 2.28625 2.29361 2.30830 2.32221 2.35201 2.36308 2.36942 2.39509 2.40955 2.44138 2.46646 2.50866 2.55478 2.60815 2.63023 2.65994 2.66983 2.68642 2.70908 2.71504 2.72462 2.72915 2.74556 2.76389 2.78379 2.80402 2.81302 2.82785 2.88807 3.06569 3.08355 3.08925 3.10011 3.10580 3.12431 3.13169 3.13901 3.14777 3.15000 3.15211 3.15639 3.15849 3.16790 3.17380 3.17721 3.18636 3.21534 3.25315 3.31255 3.33143 3.33472 3.35188 3.36397 3.36954 3.38535 3.40024 3.56557 3.67848 3.68991 3.70093 3.72139 3.73741 3.74683 3.77614 3.78097 3.79696 3.81294 3.83350 3.83892 3.85548 3.85926 3.87824 3.91054 3.91429 3.92366 3.92821 3.93851 3.94412 3.94846 3.95265 3.95601 3.96823 3.99348 4.10052 4.21531 4.22730 4.36804 4.65607 4.66974 5.02839 5.03319 5.03619 5.04174 5.05539 5.05866 5.07197 5.07934 5.14462 5.34665 5.36932 5.37989 5.39859 5.43191 5.43550 5.46328 5.48353 5.49889 5.64998 5.66628 5.67119 5.67943 5.68879 5.69815 5.72129 5.73379 5.77758 6.34035 6.34647 6.40882 6.43033 6.45300 6.48127 6.56560 6.65292 6.68526 14.56879 49.89896 49.90645 49.91089 49.92339 49.92997 49.93460 49.94059 49.95618 49.98946 66.84234 66.86602 66.87065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.178930 -0.534834 -0.502210 -0.484485 -1.023082 0.492759 0.349600 0.368909 0.383301 -0.732684 0.383613 -0.742077 0.360601 0.327822 0.382566 -0.765595 0.372789 -0.779126 0.394863 -0.715627 0.306605 -0.709384 0.408239 0.306225 -0.699487 0.382481 0.302634 -0.703438 0.374496 0.315597 -1.00000 9.03965219e-01 -1.29553331e-01 2.34997959e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2977 -0.3293 5.9731 6.4082 -132.0701 -114.6489 -93.9314 -5.6937 10.6220 6.9102 -18.5200 -1.0987 19.6187 -5.6937 10.6220 6.9102 28.3414 -38.4827 50.0104 -29.4912 2.4450 47.0296 39.4355 -12.5341 7.0721 -15.6397 -3124.0254 -1362.7964 -916.2822 13.1317 100.2804 -71.2433 -2.6651 128.7257 79.3001 -693.6276 -608.9994 -344.1972 57.1494 -27.6912 -9.8536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5964625 7.393E-9 9.063E-6 -14.0127133,2.4450439,11.5676694,5.5112102,9.0374605,5.2974674 C01 [X(B1F3H17O9)] 0.8512455 0.3004335 2.354031 -0.000000299 -0.000016538 -0.000022240 0.000007620 -0.000003374 0.000000968 -0.000001028 -0.000005697 0.000005340 0.000007212 0.000000093 0.000007264 0.000007638 0.000015442 0.000029760 0.000011813 0.000003882 -0.000010136 0.000021384 0.000004227 0.000002808 -0.000009055 -0.000000814 -0.000006558 -0.000000940 0.000014479 0.000008308 0.000004269 0.000008753 0.000000330 -0.000010201 -0.000008902 0.000009080 -0.000007234 0.000010415 -0.000018829 0.000001590 -0.000004716 0.000010648 -0.000006969 -0.000016228 0.000004974 0.000010455 -0.000005871 -0.000003720 -0.000009826 0.000004022 -0.000004776 -0.000003306 -0.000004403 -0.000002843 -0.000019416 0.000009801 -0.000011384 0.000003398 0.000015952 0.000009076 -0.000010399 -0.000003823 -0.000018498 -0.000000644 0.000001279 -0.000000360 -0.000005475 0.000004646 0.000009396 0.000002697 -0.000001492 -0.000002309 0.000002352 0.000001464 -0.000001030 0.000001509 -0.000001905 0.000004301 -0.000006568 -0.000007839 -0.000006477 -0.000000734 -0.000007506 0.000003853 -0.000001066 0.000005670 -0.000013686 0.000007852 -0.000009382 0.000012111 0.000003370 -0.000001634 0.000004629 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7869,-1.0572,.2747;-.3291,-1.0054,-1.1027;-2.2054,-1.1329,.2243;-.2887,-2.2773,.8203;-.3821,.0904,1.0238;.5209,.0185,1.3959;2.532,.0232,2.8379;-.1663,2.1496,-1.4191;2.689,-.1066,-1.3055;-1.3626,1.2338,-2.5895;-2.1377,1.3558,-2.0013;2.9559,1.4497,-.3962;2.8456,1.0348,.4813;-.9861,.3944,-2.2802;2.0782,1.8533,-.5687;.3248,2.3584,-.6005;.0492,1.6357,-.0034;2.2707,-.0226,1.91;2.4899,-.9322,1.6031;2.4444,-.978,-1.6884;1.4755,-.9927,-1.6227;-2.1644,2.127,1.6867;-1.5281,1.3933,1.5495;-1.653,2.9237,1.4976;-3.4461,1.2776,-.684;-3.0747,1.7318,.1005;-3.24,.3477,-.4987;2.5685,-2.4692,.6763;2.6357,-2.0256,-.198;1.6179,-2.6428,.765; Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization acidity/ CONF9 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7869,-1.0572,.2747;-.3291,-1.0054,-1.1027;-2.2054,-1.1329,.2243;-.2887,-2.2773,.8203;-.3821,.0904,1.0238;.5209,.0185,1.3959;2.532,.0232,2.8379;-.1663,2.1496,-1.4191;2.689,-.1066,-1.3055;-1.3626,1.2338,-2.5895;-2.1377,1.3558,-2.0013;2.9559,1.4497,-.3962;2.8456,1.0348,.4813;-.9861,.3944,-2.2802;2.0782,1.8533,-.5687;.3248,2.3584,-.6005;.0492,1.6357,-.0034;2.2707,-.0226,1.91;2.4899,-.9322,1.6031;2.4444,-.978,-1.6884;1.4755,-.9927,-1.6227;-2.1644,2.127,1.6867;-1.5281,1.3933,1.5495;-1.653,2.9237,1.4976;-3.4461,1.2776,-.684;-3.0747,1.7318,.1005;-3.24,.3477,-.4987;2.5685,-2.4692,.6763;2.6357,-2.0256,-.198;1.6179,-2.6428,.765; Optimization acidity/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-BF3/acidity/water/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 15 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 23 18 18 10 16 12 20 11 14 25 13 15 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4524 1.4214 1.4264 1.429 0.9793 1.8131 1.8243 0.965 1.9078 0.9772 1.8221 0.9827 0.9807 0.9706 1.8582 0.9769 0.9813 1.825 0.9772 0.9847 1.7966 0.9712 1.8318 0.9808 0.9654 1.871 0.9797 0.9703 0.9827 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 8 8 11 9 9 13 8 8 15 6 6 7 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 23 11 14 14 13 15 15 15 17 17 7 19 19 21 29 29 24 26 26 26 27 27 29 30 30 106.4308 106.4486 112.2846 108.4567 110.1243 112.7969 113.6698 123.3679 121.6957 93.8974 88.6459 102.8857 93.9542 97.6238 103.3905 115.9984 102.2422 93.1921 121.9759 98.4176 106.4568 103.6131 99.4412 92.3157 104.2619 92.2427 105.427 106.3382 91.5031 102.1736 94.3416 93.6123 103.2477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 10 12 10 12 18 5 22 20 5 10 12 10 12 18 5 22 20 6 8 9 11 15 19 23 26 29 6 8 9 11 15 19 23 26 29 18 16 20 25 16 28 22 25 28 18 16 20 25 16 28 22 25 28 4 1 1 1 4 1 8 1 1 4 1 1 1 4 1 8 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.2017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.4309 171.6603 167.6433 169.1131 166.1987 172.0532 164.7294 168.0856 173.2887 185.5993 182.8543 181.56 173.7506 171.7023 175.9895 175.1928 184.8503 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 4 4 1 1 23 23 1 1 6 6 11 11 14 14 8 8 14 14 9 9 13 13 13 13 15 15 6 6 7 7 9 9 21 21 23 23 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 5 5 5 18 18 18 18 22 22 22 22 16 16 16 16 25 25 25 25 16 16 16 16 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 25 6 23 6 23 6 23 7 19 7 19 24 26 24 26 15 17 15 17 26 27 26 27 8 17 8 17 21 29 21 29 29 30 29 30 19 30 19 30 11 27 11 27 -84.591 108.097 157.0019 -10.3101 35.6863 -131.6258 -121.2705 -4.6877 50.8818 167.4645 -135.9493 -30.7118 54.3564 159.594 152.7696 60.1473 49.8041 -42.8182 -0.2675 -102.2264 88.5732 -13.3857 -34.858 68.3992 -129.4392 -26.182 79.2388 -14.0945 -24.4144 -117.7477 78.7415 -24.5107 -155.1362 101.6115 17.3639 110.8436 -86.2095 7.2702 -57.9234 34.1268 46.2155 138.2657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00179 0.00195 0.00234 0.00267 0.00333 0.00375 0.00410 0.00465 0.00529 0.00553 0.00621 0.00653 0.00753 0.00907 0.00936 0.01031 0.01052 0.01108 0.01124 0.01253 0.01310 0.01385 0.01456 0.01574 0.01595 0.01620 0.01664 0.01708 0.01760 0.01876 0.01925 0.01954 0.02030 0.02240 0.02365 0.02435 0.02513 0.03354 0.03376 0.04148 0.04535 0.04902 0.06034 0.06413 0.06628 0.06800 0.07262 0.07503 0.07896 0.08377 0.09460 0.09574 0.09948 0.10450 0.15020 0.16279 0.18334 0.19744 0.20865 0.24830 0.26587 0.33352 0.39271 0.42444 0.43690 0.44987 0.45254 0.45830 0.46315 0.46484 0.46979 0.47604 0.47899 0.48558 0.49399 0.49993 0.50055 0.50177 0.52614 0.52763 0.59588 0.87860 1.05725 Angle between quadratic step and forces= 76.37 degrees. 1 2 0.00059145 0.00000076 0.00000065 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.74461 2.68600 2.69548 2.70044 1.85053 3.42623 3.44736 1.82360 3.60524 1.84664 3.44326 1.85707 1.85317 1.83412 3.51156 1.84607 1.85435 3.44868 1.84659 1.86082 3.39499 1.83539 3.46154 1.85343 1.82436 3.53566 1.85139 1.83361 1.85709 1.83377 1.85757 1.85788 1.95974 1.89293 1.92203 1.96868 1.98391 2.15318 2.12399 1.63882 1.54716 1.79569 1.63981 1.70386 1.80450 2.02455 1.78446 1.62651 2.12888 1.71771 1.85802 1.80839 1.73558 1.61121 1.81971 1.60994 1.84005 1.85595 1.59703 1.78327 1.64657 1.63384 1.80201 3.18002 2.78259 2.99604 2.92593 2.95158 2.90072 3.00289 2.87507 2.93365 3.02446 3.23932 3.19141 3.16882 3.03252 2.99677 3.07160 3.05769 3.22625 -1.47639 1.88665 2.74020 -0.17995 0.62284 -2.29730 -2.11657 -0.08182 0.88805 2.92281 -2.37276 -0.53602 0.94870 2.78544 2.66633 1.04977 0.86924 -0.74732 -0.00467 -1.78419 1.54589 -0.23362 -0.60839 1.19379 -2.25914 -0.45696 1.38298 -0.24600 -0.42611 -2.05508 1.37430 -0.42779 -2.70764 1.77345 0.30306 1.93459 -1.50464 0.12689 -1.01095 0.59562 0.80661 2.41319 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 0.00003 0.00010 -0.00003 0.00035 0.00007 0.00002 -0.00090 0.00004 -0.00033 0.00004 0.00004 0.00002 -0.00051 0.00008 -0.00006 0.00082 -0.00001 -0.00005 0.00078 -0.00001 0.00131 -0.00000 0.00001 0.00067 -0.00004 0.00001 -0.00009 0.00001 0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00005 -0.00003 0.00003 0.00019 0.00035 0.00047 -0.00005 0.00011 -0.00019 0.00002 0.00020 -0.00004 -0.00016 0.00254 0.00008 -0.00010 -0.00004 -0.00049 -0.00041 -0.00004 -0.00013 -0.00012 -0.00027 0.00011 0.00003 0.00025 -0.00004 0.00007 -0.00022 0.00010 0.00023 0.00006 -0.00009 -0.00021 0.00013 -0.00015 -0.00028 0.00019 -0.00019 -0.00029 -0.00010 0.00002 0.00007 0.00020 0.00008 0.00023 0.00050 -0.00044 0.00044 -0.00050 0.00053 -0.00042 -0.00130 -0.00016 -0.00056 0.00059 0.00074 0.00062 -0.00021 -0.00033 -0.00026 -0.00012 -0.00016 -0.00001 0.00034 0.00028 0.00084 0.00078 0.00052 0.00040 0.00043 0.00030 -0.00066 -0.00019 -0.00069 -0.00023 0.00021 0.00013 0.00320 0.00312 -0.00016 -0.00019 -0.00006 -0.00009 -0.00035 -0.00026 -0.00046 -0.00037 -0.00006 -0.00000 0.00003 0.00010 -0.00003 0.00035 0.00007 0.00002 -0.00090 0.00004 -0.00033 0.00004 0.00004 0.00002 -0.00051 0.00008 -0.00006 0.00082 -0.00001 -0.00005 0.00078 -0.00001 0.00131 -0.00000 0.00001 0.00067 -0.00004 0.00001 -0.00009 0.00001 0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00005 -0.00003 0.00003 0.00019 0.00035 0.00047 -0.00005 0.00011 -0.00019 0.00002 0.00020 -0.00004 -0.00016 0.00254 0.00008 -0.00010 -0.00004 -0.00049 -0.00041 -0.00004 -0.00013 -0.00012 -0.00027 0.00011 0.00003 0.00025 -0.00004 0.00007 -0.00022 0.00010 0.00023 0.00006 -0.00009 -0.00021 0.00013 -0.00015 -0.00028 0.00019 -0.00019 -0.00029 -0.00010 0.00002 0.00007 0.00020 0.00008 0.00023 0.00050 -0.00044 0.00044 -0.00050 0.00053 -0.00042 -0.00130 -0.00016 -0.00056 0.00059 0.00074 0.00062 -0.00021 -0.00033 -0.00026 -0.00012 -0.00016 -0.00001 0.00034 0.00028 0.00084 0.00078 0.00052 0.00040 0.00043 0.00030 -0.00066 -0.00019 -0.00069 -0.00023 0.00021 0.00013 0.00320 0.00312 -0.00016 -0.00019 -0.00006 -0.00009 -0.00035 -0.00026 -0.00046 -0.00037 2.74456 2.68600 2.69551 2.70054 1.85050 3.42658 3.44743 1.82362 3.60434 1.84667 3.44293 1.85711 1.85321 1.83413 3.51105 1.84614 1.85429 3.44951 1.84658 1.86077 3.39577 1.83538 3.46285 1.85343 1.82436 3.53633 1.85135 1.83362 1.85700 1.83378 1.85760 1.85789 1.95980 1.89291 1.92200 1.96863 1.98388 2.15321 2.12418 1.63916 1.54763 1.79564 1.63993 1.70366 1.80452 2.02475 1.78442 1.62635 2.13143 1.71779 1.85792 1.80836 1.73509 1.61080 1.81967 1.60981 1.83993 1.85569 1.59714 1.78329 1.64682 1.63381 1.80209 3.17980 2.78269 2.99627 2.92599 2.95149 2.90051 3.00303 2.87493 2.93337 3.02465 3.23912 3.19112 3.16873 3.03254 2.99684 3.07179 3.05777 3.22648 -1.47589 1.88621 2.74064 -0.18045 0.62337 -2.29772 -2.11787 -0.08197 0.88749 2.92340 -2.37202 -0.53540 0.94849 2.78511 2.66607 1.04965 0.86909 -0.74733 -0.00433 -1.78391 1.54673 -0.23285 -0.60787 1.19419 -2.25871 -0.45666 1.38232 -0.24619 -0.42680 -2.05531 1.37451 -0.42766 -2.70444 1.77658 0.30290 1.93439 -1.50470 0.12680 -1.01130 0.59537 0.80616 2.41282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.004386 0.000592 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.597059e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.2327507415 30 30 30 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) -0.0351623974 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.452386 0.000000 1.421372 2.301646 0.000000 1.426388 2.305909 2.310541 0.000000 1.429010 2.392815 2.336673 2.378280 0.000000 2.030916 2.830887 3.182887 2.501501 0.979260 0.000000 4.330388 4.977115 5.532613 4.161667 3.433208 2.474608 0.000000 3.679370 3.175035 4.199193 4.962627 3.202305 3.597004 5.470273 0.000000 3.934807 3.155628 5.229583 4.254174 3.859517 3.466143 4.148342 3.640887 0.000000 3.712705 2.879825 3.772152 5.010858 3.914748 4.572615 6.788982 1.907811 4.456638 0.000000 3.581563 3.107141 3.339363 4.957835 3.719550 4.516425 6.855634 2.203578 5.091231 0.980655 0.000000 4.554453 4.161445 5.804565 5.089004 3.873737 3.345049 3.560009 3.359159 1.822094 4.848377 5.341357 0.000000 4.196918 4.092671 5.502440 4.572625 3.406435 2.696978 2.583597 3.731703 2.125994 5.213322 5.576732 0.976896 0.000000 2.945268 1.943719 3.176760 4.151882 3.372538 3.990832 6.221728 2.119962 3.835117 0.970572 1.525847 4.494727 4.766363 0.000000 4.170318 3.775305 5.281610 4.959243 3.420073 3.106720 3.893520 2.418442 2.181134 4.038234 4.480463 0.981278 1.536630 3.801092 0.000000 3.697084 3.463415 4.389901 4.887256 2.877850 3.082140 4.706055 0.977198 3.487497 2.840497 3.005292 2.791022 3.045718 2.897808 1.824965 0.000000 2.833368 2.885635 3.577646 4.013011 1.905000 2.189990 4.103314 1.521430 3.420486 2.973660 2.975314 2.939008 2.901019 2.792202 2.117539 0.977175 0.000000 3.618562 4.098953 4.910187 3.580818 2.799180 1.824264 0.965005 4.662663 3.243677 5.918272 6.052529 2.820573 1.868070 5.323474 3.114461 3.969673 3.368431 0.000000 3.538001 3.908054 4.897599 3.184749 3.103076 2.196250 1.561817 5.068144 3.030010 6.091917 6.296133 3.144469 2.292147 5.377980 3.555983 4.513441 3.889946 0.984705 0.000000 3.781753 2.834820 5.030225 3.930933 4.060364 3.769116 4.636519 4.082872 0.982719 4.494203 5.151772 2.797299 2.986600 3.742005 3.066631 4.099702 3.925249 3.727166 3.292140 0.000000 2.953422 1.878067 4.120667 3.275813 3.409902 3.323516 4.695152 3.551179 1.535693 3.734637 4.326039 3.108191 3.227133 2.901102 3.094202 3.687649 3.400697 3.748779 3.382003 0.971247 0.000000 3.745667 4.578280 3.573045 4.864811 2.786330 3.426481 5.273192 3.693076 6.123487 4.441432 3.767831 5.569001 5.267372 4.486211 4.812579 3.388346 2.827979 4.933596 5.570196 6.501748 5.825176 0.000000 2.859967 3.771681 2.931943 3.942220 1.813082 2.472229 4.474479 3.352516 5.308918 4.145424 3.602979 4.888232 4.516467 3.994787 4.207587 2.997905 2.226674 4.070077 4.642676 5.646934 4.977671 0.980794 0.000000 4.253630 4.894131 4.287443 5.419478 3.141254 3.629940 5.265266 3.364086 5.991107 4.432250 3.864691 5.196248 4.983786 4.595005 4.397421 2.938305 2.609513 4.924043 5.660586 6.493293 5.904410 0.965407 1.536391 0.000000 3.666279 3.886279 2.859138 4.986922 3.703292 4.652785 7.050837 3.472442 6.319942 2.823749 1.858236 6.410718 6.403267 3.062521 5.555426 3.923638 3.578851 6.411036 6.734186 6.387047 5.500670 2.825676 2.946324 3.268705 0.000000 3.611538 4.059437 2.996265 4.934905 3.285905 4.188312 6.468941 3.308017 6.211081 3.227353 2.331769 6.057579 5.973330 3.437864 5.197638 3.527186 3.127089 5.909811 6.349728 6.403472 5.576493 1.870988 2.146200 2.322408 0.979716 0.000000 2.930812 3.266404 1.945580 4.164222 3.248408 4.224024 6.674866 3.679931 6.000908 2.946427 2.118755 6.293954 6.202171 2.873327 5.527712 4.094080 3.566914 6.025558 6.235946 5.957000 5.029549 3.016381 2.866893 3.624862 0.970304 1.517319 0.000000 3.662482 3.701795 4.977946 2.867270 3.921489 3.301395 3.299400 5.762210 3.086074 6.311266 6.629410 4.081442 3.520352 5.438478 4.524900 5.474503 4.864062 2.756246 1.796552 2.798413 2.942764 6.674251 5.697657 6.897767 7.215544 7.058766 6.561590 0.000000 3.588248 3.263292 4.940791 3.106883 3.882910 3.345334 3.663987 5.174367 2.216231 5.685942 6.121397 3.495584 3.141848 4.828038 3.936236 4.972051 4.486944 2.930699 2.112030 1.831769 2.107716 6.620888 5.663875 6.764868 6.937953 6.842239 6.344059 0.982730 0.000000 2.921942 3.155974 4.146061 1.942122 3.396655 2.946866 3.498575 5.560682 3.444829 5.930048 6.143839 4.459536 3.887499 5.027905 4.712349 5.343145 4.621369 2.933087 2.094979 3.078067 2.905920 6.156770 5.177137 6.497828 6.566077 6.449803 5.842921 0.970389 1.531171 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2593,-1.3613,-.0976;-.0125,-.6924,-1.363;-1.5219,-2.0023,-.2213;.746,-2.365,.0314;-.2762,-.4499,1.0029;.6127,-.2513,1.3626;2.5916,.1386,2.7964;-1.1769,2.1644,-.6122;2.3417,1.398,-1.1483;-2.0178,1.2528,-2.0619;-2.7078,.8478,-1.4947;2.0511,2.5496,.2335;2.2133,1.8737,.9198;-1.3027,.5971,-2.0342;1.0722,2.5815,.1727;-.7277,2.2898,.2465;-.6211,1.3706,.5607;2.2733,.2826,1.8968;2.8078,-.3046,1.3145;2.4316,.6737,-1.8064;1.5649,.2358,-1.7841;-2.6483,.3329,2.2373;-1.7881,.0165,1.8883;-2.5271,1.2851,2.3409;-3.7225,-.1799,-.3254;-3.4851,.1154,.5781;-3.1388,-.9448,-.4507;3.4024,-1.2901,-.065;3.1898,-.6086,-.7404;2.6192,-1.863,-.0729; 0.6023033 0.3797894 0.3428969 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59646245246 -1012.59646245 1 1.009319119423e+03 -4.588617065835e+03 1.480494354950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.54D+01 1.21D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.31D+00 1.65D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.28D-02 2.04D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.33D-04 7.82D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.45D-07 4.82D-05. 61 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.15D-10 1.57D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.11D-13 4.40D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.01D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 521 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.841 -0.920 117.529 1.062 1.039 119.241 112.949 -1.171 110.922 1.214 0.712 111.011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9846.300S Tue Aug 1 19:18:02 2023 -24.64351 -24.64150 -24.64138 -19.12950 -19.12166 -19.11863 -19.11753 -19.11593 -19.11494 -19.11379 -19.11118 -19.10821 -6.85214 -1.19499 -1.15216 -1.15086 -1.02387 -1.01755 -1.01047 -1.00890 -1.00698 -1.00120 -0.99489 -0.99306 -0.98737 -0.57446 -0.54240 -0.53433 -0.52917 -0.52807 -0.52362 -0.52238 -0.52053 -0.51461 -0.51029 -0.49571 -0.49171 -0.43875 -0.42656 -0.42272 -0.41710 -0.41443 -0.40958 -0.40435 -0.40144 -0.39519 -0.39093 -0.38433 -0.37900 -0.37479 -0.36738 -0.35064 -0.32799 -0.32265 -0.32128 -0.31843 -0.31666 -0.31494 -0.31321 -0.31200 -0.30935 -0.00151 0.02354 0.02921 0.03270 0.06688 0.07580 0.08078 0.08497 0.08718 0.11551 0.11845 0.12335 0.12704 0.13441 0.14045 0.14639 0.15351 0.15798 0.16344 0.17088 0.17416 0.17743 0.17954 0.18236 0.18543 0.19614 0.20061 0.21037 0.21753 0.21831 0.22356 0.22888 0.23354 0.24035 0.24402 0.24700 0.25159 0.25630 0.25969 0.26360 0.26555 0.26967 0.27319 0.27674 0.28027 0.28201 0.28393 0.29197 0.29870 0.30487 0.30758 0.31792 0.32717 0.33203 0.33829 0.35564 0.37084 0.38241 0.39742 0.40689 0.41764 0.43298 0.44496 0.45320 0.46612 0.48021 0.48373 0.49346 0.51171 0.51530 0.51809 0.52317 0.53346 0.54077 0.54740 0.55300 0.56316 0.57182 0.57991 0.58221 0.58698 0.59386 0.60213 0.62773 0.63514 0.64965 0.65760 0.66432 0.67325 0.67993 0.70359 0.71167 0.76467 0.81142 0.94859 0.95766 0.96001 0.97442 0.97779 0.98360 0.99941 1.00567 1.00787 1.01687 1.02275 1.03384 1.04075 1.05010 1.05491 1.05993 1.06913 1.07279 1.08095 1.09229 1.09635 1.10886 1.10977 1.12355 1.12816 1.14802 1.16635 1.20448 1.21749 1.23352 1.25104 1.26683 1.28195 1.29003 1.29739 1.31625 1.32154 1.33173 1.34587 1.34892 1.36228 1.36656 1.36957 1.37662 1.38293 1.39515 1.40150 1.40973 1.41512 1.42335 1.42786 1.43698 1.43972 1.45385 1.45670 1.47286 1.48675 1.49096 1.50560 1.51590 1.53135 1.53342 1.55653 1.56112 1.57817 1.58408 1.59235 1.60055 1.62404 1.64080 1.65438 1.67154 1.69784 1.70200 1.71077 1.73124 1.74795 1.76129 1.77098 1.78042 1.79966 1.81711 1.84091 1.86789 2.00793 2.04627 2.05608 2.07612 2.13731 2.17065 2.18950 2.19444 2.22139 2.23416 2.25704 2.28625 2.29361 2.30830 2.32221 2.35201 2.36308 2.36942 2.39509 2.40955 2.44138 2.46646 2.50866 2.55478 2.60815 2.63023 2.65994 2.66983 2.68642 2.70908 2.71504 2.72462 2.72915 2.74556 2.76389 2.78379 2.80402 2.81302 2.82785 2.88807 3.06569 3.08355 3.08925 3.10011 3.10580 3.12431 3.13169 3.13901 3.14777 3.15000 3.15211 3.15639 3.15849 3.16790 3.17380 3.17721 3.18636 3.21534 3.25315 3.31255 3.33143 3.33472 3.35188 3.36397 3.36954 3.38535 3.40024 3.56557 3.67848 3.68991 3.70093 3.72139 3.73741 3.74683 3.77614 3.78097 3.79696 3.81294 3.83350 3.83892 3.85548 3.85926 3.87824 3.91054 3.91429 3.92366 3.92821 3.93851 3.94411 3.94846 3.95265 3.95601 3.96823 3.99348 4.10052 4.21531 4.22730 4.36804 4.65606 4.66974 5.02839 5.03319 5.03619 5.04174 5.05539 5.05866 5.07197 5.07934 5.14462 5.34665 5.36932 5.37989 5.39859 5.43191 5.43550 5.46328 5.48353 5.49889 5.64998 5.66628 5.67119 5.67943 5.68879 5.69815 5.72129 5.73379 5.77758 6.34035 6.34647 6.40882 6.43033 6.45300 6.48127 6.56560 6.65292 6.68526 14.56879 49.89896 49.90645 49.91089 49.92339 49.92997 49.93460 49.94058 49.95618 49.98946 66.84234 66.86602 66.87065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.178931 -0.534834 -0.502210 -0.484486 -1.023082 0.492759 0.349600 0.368909 0.383301 -0.732684 0.383614 -0.742077 0.360601 0.327822 0.382566 -0.765595 0.372789 -0.779127 0.394864 -0.715628 0.306605 -0.709385 0.408239 0.306225 -0.699487 0.382481 0.302634 -0.703438 0.374496 0.315597 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.178931 -0.534834 -0.502210 -0.484486 -0.530323 -0.021249 0.001090 -0.023897 -0.034663 -0.025722 0.005079 -0.014372 -0.013345 -1.00000 9.03965196e-01 -1.29553026e-01 2.34998015e+00 1.20840718e+02 -9.20120769e-01 1.17528805e+02 1.06244157e+00 1.03896562e+00 1.19240959e+02 -8.8015 -0.0008 -0.0004 0.0007 4.5396 14.5193 29.1978 41.4373 50.2054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7184 40.8878 49.8852 62.9426 65.4559 74.4883 76.4625 77.7817 98.3305 113.8194 129.6513 138.4757 149.6607 152.0196 157.6282 168.8607 181.0839 184.8367 192.5068 197.9668 211.5736 213.9858 223.9043 236.8085 249.0775 274.0759 342.5801 359.1550 372.5359 391.9450 407.3452 420.6092 433.0855 444.6916 459.6117 476.1611 494.7428 499.8152 508.7595 519.9863 533.9923 571.2057 604.3238 614.1546 625.2990 637.5579 658.9534 701.7560 730.8042 733.1779 745.4253 762.0437 776.3349 812.0019 854.0049 877.6978 937.3002 1062.1840 1242.1515 1599.4278 1643.7801 1647.9391 1649.3577 1656.1194 1657.1807 1659.4359 1674.3311 3374.4922 3417.0827 3456.3884 3464.8316 3479.6623 3484.4175 3503.3094 3531.7482 3569.4375 3576.7993 3596.8364 3705.6375 3725.6991 3728.8540 3733.0905 3826.6689 3832.9849 8.0590 7.0233 5.9730 8.0036 8.4153 8.3465 8.1507 6.8238 7.1424 6.2596 7.8201 6.2919 6.7468 6.0302 7.8716 6.9097 5.9010 5.5726 7.3229 5.9602 7.0418 6.8434 6.4467 4.0815 1.3110 1.2707 5.3005 1.7249 1.5812 1.2318 1.0791 1.0867 1.0838 1.1417 1.0338 1.0876 1.1774 8.0556 6.6398 2.9082 1.1947 1.0434 1.0561 1.0542 1.0631 1.0456 1.0615 1.0713 4.2997 1.0391 1.1892 1.0747 1.0500 1.0528 1.0524 9.3848 5.3498 11.2025 1.2180 1.0731 1.0756 1.0748 1.0750 1.0757 1.0738 1.0733 1.0725 1.0645 1.0633 1.0631 1.0635 1.0635 1.0676 1.0643 1.0640 1.0558 1.0689 1.0745 1.0663 1.0657 1.0664 1.0666 1.0671 1.0675 0.0039 0.0069 0.0088 0.0187 0.0212 0.0273 0.0281 0.0243 0.0407 0.0478 0.0774 0.0711 0.0890 0.0821 0.1152 0.1161 0.1140 0.1122 0.1599 0.1376 0.1857 0.1846 0.1904 0.1349 0.0479 0.0562 0.3665 0.1311 0.1293 0.1115 0.1055 0.1133 0.1198 0.1330 0.1287 0.1453 0.1698 1.1857 1.0126 0.4633 0.2007 0.2006 0.2273 0.2343 0.2449 0.2504 0.2716 0.3108 1.3530 0.3291 0.3893 0.3677 0.3728 0.4090 0.4522 4.2596 2.7692 7.4467 1.1072 1.6173 1.7124 1.7197 1.7231 1.7383 1.7374 1.7414 1.7715 7.1421 7.3153 7.4827 7.5220 7.5865 7.6367 7.6959 7.8197 7.9253 8.0572 8.1903 8.6268 8.7154 8.7364 8.7581 9.2068 9.2400 0.1814 0.6632 2.2530 1.0654 0.7970 3.7797 0.0636 5.6442 3.9214 6.0959 8.7085 1.7707 1.4029 22.1768 23.8527 35.1780 86.9464 18.3792 18.4528 28.1400 81.5756 91.3313 35.5011 31.2569 133.7675 161.5133 1.3181 50.2768 6.4764 32.3456 175.5938 85.8317 39.1777 88.6543 9.5899 57.2210 158.4288 33.2577 43.2763 54.3752 94.2520 44.1841 84.5613 306.0638 385.7666 188.7187 320.5123 272.7304 294.8577 354.5113 384.4923 220.4455 364.4038 173.0525 105.3461 509.0465 594.6985 759.1414 191.0735 99.6603 176.3577 182.6237 213.9073 179.5375 252.0506 58.8567 103.2133 418.2780 1797.2032 743.7588 525.5409 1729.9915 536.5387 491.6627 834.4612 757.1239 618.4631 673.7923 462.8501 77.4204 539.7807 525.8444 134.1384 135.8615 -0.01 -0.08 0.12 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7869,-1.0572,.2747;-.3291,-1.0054,-1.1027;-2.2054,-1.1329,.2243;-.2887,-2.2773,.8203;-.3821,.0904,1.0238;.5209,.0185,1.3959;2.532,.0232,2.8379;-.1663,2.1496,-1.4191;2.689,-.1066,-1.3055;-1.3626,1.2338,-2.5895;-2.1377,1.3558,-2.0013;2.9559,1.4497,-.3962;2.8456,1.0348,.4813;-.9861,.3944,-2.2802;2.0782,1.8533,-.5687;.3248,2.3584,-.6005;.0492,1.6357,-.0034;2.2707,-.0226,1.91;2.4899,-.9322,1.6031;2.4444,-.978,-1.6884;1.4755,-.9927,-1.6227;-2.1644,2.127,1.6867;-1.5281,1.3933,1.5495;-1.653,2.9237,1.4976;-3.4461,1.2776,-.684;-3.0747,1.7318,.1005;-3.24,.3477,-.4987;2.5685,-2.4692,.6763;2.6357,-2.0256,-.198;1.6179,-2.6428,.765; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1086.2327507415 30 30 30 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) -0.0351623974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.452386 0.000000 1.421372 2.301646 0.000000 1.426388 2.305909 2.310541 0.000000 1.429010 2.392815 2.336673 2.378280 0.000000 2.030916 2.830887 3.182887 2.501501 0.979260 0.000000 4.330388 4.977115 5.532613 4.161667 3.433208 2.474608 0.000000 3.679370 3.175035 4.199193 4.962627 3.202305 3.597004 5.470273 0.000000 3.934807 3.155628 5.229583 4.254174 3.859517 3.466143 4.148342 3.640887 0.000000 3.712705 2.879825 3.772152 5.010858 3.914748 4.572615 6.788982 1.907811 4.456638 0.000000 3.581563 3.107141 3.339363 4.957835 3.719550 4.516425 6.855634 2.203578 5.091231 0.980655 0.000000 4.554453 4.161445 5.804565 5.089004 3.873737 3.345049 3.560009 3.359159 1.822094 4.848377 5.341357 0.000000 4.196918 4.092671 5.502440 4.572625 3.406435 2.696978 2.583597 3.731703 2.125994 5.213322 5.576732 0.976896 0.000000 2.945268 1.943719 3.176760 4.151882 3.372538 3.990832 6.221728 2.119962 3.835117 0.970572 1.525847 4.494727 4.766363 0.000000 4.170318 3.775305 5.281610 4.959243 3.420073 3.106720 3.893520 2.418442 2.181134 4.038234 4.480463 0.981278 1.536630 3.801092 0.000000 3.697084 3.463415 4.389901 4.887256 2.877850 3.082140 4.706055 0.977198 3.487497 2.840497 3.005292 2.791022 3.045718 2.897808 1.824965 0.000000 2.833368 2.885635 3.577646 4.013011 1.905000 2.189990 4.103314 1.521430 3.420486 2.973660 2.975314 2.939008 2.901019 2.792202 2.117539 0.977175 0.000000 3.618562 4.098953 4.910187 3.580818 2.799180 1.824264 0.965005 4.662663 3.243677 5.918272 6.052529 2.820573 1.868070 5.323474 3.114461 3.969673 3.368431 0.000000 3.538001 3.908054 4.897599 3.184749 3.103076 2.196250 1.561817 5.068144 3.030010 6.091917 6.296133 3.144469 2.292147 5.377980 3.555983 4.513441 3.889946 0.984705 0.000000 3.781753 2.834820 5.030225 3.930933 4.060364 3.769116 4.636519 4.082872 0.982719 4.494203 5.151772 2.797299 2.986600 3.742005 3.066631 4.099702 3.925249 3.727166 3.292140 0.000000 2.953422 1.878067 4.120667 3.275813 3.409902 3.323516 4.695152 3.551179 1.535693 3.734637 4.326039 3.108191 3.227133 2.901102 3.094202 3.687649 3.400697 3.748779 3.382003 0.971247 0.000000 3.745667 4.578280 3.573045 4.864811 2.786330 3.426481 5.273192 3.693076 6.123487 4.441432 3.767831 5.569001 5.267372 4.486211 4.812579 3.388346 2.827979 4.933596 5.570196 6.501748 5.825176 0.000000 2.859967 3.771681 2.931943 3.942220 1.813082 2.472229 4.474479 3.352516 5.308918 4.145424 3.602979 4.888232 4.516467 3.994787 4.207587 2.997905 2.226674 4.070077 4.642676 5.646934 4.977671 0.980794 0.000000 4.253630 4.894131 4.287443 5.419478 3.141254 3.629940 5.265266 3.364086 5.991107 4.432250 3.864691 5.196248 4.983786 4.595005 4.397421 2.938305 2.609513 4.924043 5.660586 6.493293 5.904410 0.965407 1.536391 0.000000 3.666279 3.886279 2.859138 4.986922 3.703292 4.652785 7.050837 3.472442 6.319942 2.823749 1.858236 6.410718 6.403267 3.062521 5.555426 3.923638 3.578851 6.411036 6.734186 6.387047 5.500670 2.825676 2.946324 3.268705 0.000000 3.611538 4.059437 2.996265 4.934905 3.285905 4.188312 6.468941 3.308017 6.211081 3.227353 2.331769 6.057579 5.973330 3.437864 5.197638 3.527186 3.127089 5.909811 6.349728 6.403472 5.576493 1.870988 2.146200 2.322408 0.979716 0.000000 2.930812 3.266404 1.945580 4.164222 3.248408 4.224024 6.674866 3.679931 6.000908 2.946427 2.118755 6.293954 6.202171 2.873327 5.527712 4.094080 3.566914 6.025558 6.235946 5.957000 5.029549 3.016381 2.866893 3.624862 0.970304 1.517319 0.000000 3.662482 3.701795 4.977946 2.867270 3.921489 3.301395 3.299400 5.762210 3.086074 6.311266 6.629410 4.081442 3.520352 5.438478 4.524900 5.474503 4.864062 2.756246 1.796552 2.798413 2.942764 6.674251 5.697657 6.897767 7.215544 7.058766 6.561590 0.000000 3.588248 3.263292 4.940791 3.106883 3.882910 3.345334 3.663987 5.174367 2.216231 5.685942 6.121397 3.495584 3.141848 4.828038 3.936236 4.972051 4.486944 2.930699 2.112030 1.831769 2.107716 6.620888 5.663875 6.764868 6.937953 6.842239 6.344059 0.982730 0.000000 2.921942 3.155974 4.146061 1.942122 3.396655 2.946866 3.498575 5.560682 3.444829 5.930048 6.143839 4.459536 3.887499 5.027905 4.712349 5.343145 4.621369 2.933087 2.094979 3.078067 2.905920 6.156770 5.177137 6.497828 6.566077 6.449803 5.842921 0.970389 1.531171 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2593,-1.3613,-.0976;-.0125,-.6924,-1.363;-1.5219,-2.0023,-.2213;.746,-2.365,.0314;-.2762,-.4499,1.0029;.6127,-.2513,1.3626;2.5916,.1386,2.7964;-1.1769,2.1644,-.6122;2.3417,1.398,-1.1483;-2.0178,1.2528,-2.0619;-2.7078,.8478,-1.4947;2.0511,2.5496,.2335;2.2133,1.8737,.9198;-1.3027,.5971,-2.0342;1.0722,2.5815,.1727;-.7277,2.2898,.2465;-.6211,1.3706,.5607;2.2733,.2826,1.8968;2.8078,-.3046,1.3145;2.4316,.6737,-1.8064;1.5649,.2358,-1.7841;-2.6483,.3329,2.2373;-1.7881,.0165,1.8883;-2.5271,1.2851,2.3409;-3.7225,-.1799,-.3254;-3.4851,.1154,.5781;-3.1388,-.9448,-.4507;3.4024,-1.2901,-.065;3.1898,-.6086,-.7404;2.6192,-1.863,-.0729; 0.6023033 0.3797894 0.3428969 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59646245245 -1012.59646245 1 1.009319057055e+03 -4.588617044521e+03 1.480494396004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT128.100S Tue Aug 1 19:18:19 2023 -24.64351 -24.64150 -24.64137 -19.12950 -19.12166 -19.11863 -19.11753 -19.11593 -19.11494 -19.11379 -19.11118 -19.10821 -6.85214 -1.19498 -1.15216 -1.15086 -1.02387 -1.01755 -1.01047 -1.00890 -1.00698 -1.00120 -0.99489 -0.99306 -0.98737 -0.57446 -0.54240 -0.53433 -0.52917 -0.52807 -0.52362 -0.52238 -0.52053 -0.51461 -0.51029 -0.49571 -0.49171 -0.43875 -0.42656 -0.42272 -0.41710 -0.41443 -0.40958 -0.40435 -0.40144 -0.39519 -0.39093 -0.38433 -0.37900 -0.37479 -0.36738 -0.35064 -0.32799 -0.32265 -0.32128 -0.31843 -0.31666 -0.31494 -0.31321 -0.31200 -0.30935 -0.00151 0.02354 0.02922 0.03270 0.06688 0.07580 0.08078 0.08497 0.08718 0.11551 0.11845 0.12335 0.12704 0.13441 0.14045 0.14639 0.15351 0.15798 0.16344 0.17088 0.17416 0.17743 0.17954 0.18236 0.18543 0.19614 0.20061 0.21037 0.21753 0.21831 0.22356 0.22888 0.23354 0.24035 0.24402 0.24700 0.25159 0.25630 0.25969 0.26360 0.26556 0.26967 0.27319 0.27674 0.28027 0.28201 0.28393 0.29197 0.29870 0.30487 0.30758 0.31792 0.32717 0.33203 0.33830 0.35564 0.37084 0.38241 0.39742 0.40689 0.41764 0.43298 0.44496 0.45320 0.46612 0.48021 0.48373 0.49346 0.51171 0.51530 0.51809 0.52317 0.53346 0.54077 0.54740 0.55300 0.56316 0.57182 0.57991 0.58221 0.58698 0.59386 0.60213 0.62773 0.63514 0.64965 0.65760 0.66432 0.67325 0.67993 0.70359 0.71167 0.76467 0.81142 0.94859 0.95766 0.96001 0.97442 0.97779 0.98360 0.99941 1.00567 1.00787 1.01687 1.02275 1.03384 1.04075 1.05010 1.05491 1.05993 1.06913 1.07279 1.08095 1.09229 1.09635 1.10886 1.10977 1.12355 1.12816 1.14802 1.16635 1.20448 1.21749 1.23352 1.25104 1.26683 1.28195 1.29003 1.29739 1.31625 1.32154 1.33173 1.34587 1.34892 1.36228 1.36656 1.36957 1.37662 1.38293 1.39515 1.40150 1.40973 1.41512 1.42335 1.42786 1.43698 1.43972 1.45385 1.45670 1.47286 1.48675 1.49096 1.50560 1.51590 1.53135 1.53342 1.55653 1.56112 1.57817 1.58408 1.59235 1.60055 1.62404 1.64080 1.65438 1.67154 1.69784 1.70200 1.71077 1.73124 1.74795 1.76129 1.77098 1.78042 1.79966 1.81711 1.84091 1.86789 2.00793 2.04627 2.05608 2.07612 2.13731 2.17065 2.18950 2.19444 2.22139 2.23416 2.25704 2.28625 2.29361 2.30830 2.32221 2.35201 2.36308 2.36942 2.39509 2.40955 2.44138 2.46646 2.50866 2.55478 2.60815 2.63023 2.65994 2.66983 2.68642 2.70908 2.71504 2.72462 2.72915 2.74556 2.76389 2.78379 2.80402 2.81302 2.82785 2.88807 3.06569 3.08355 3.08925 3.10011 3.10580 3.12431 3.13169 3.13901 3.14777 3.15000 3.15211 3.15639 3.15849 3.16790 3.17380 3.17721 3.18636 3.21534 3.25315 3.31255 3.33143 3.33472 3.35188 3.36397 3.36954 3.38535 3.40024 3.56557 3.67848 3.68991 3.70093 3.72139 3.73741 3.74683 3.77614 3.78097 3.79696 3.81294 3.83350 3.83892 3.85548 3.85926 3.87824 3.91054 3.91429 3.92366 3.92821 3.93851 3.94412 3.94846 3.95265 3.95601 3.96823 3.99348 4.10052 4.21531 4.22730 4.36804 4.65607 4.66974 5.02839 5.03319 5.03619 5.04174 5.05539 5.05866 5.07197 5.07934 5.14462 5.34665 5.36932 5.37989 5.39859 5.43191 5.43550 5.46328 5.48353 5.49889 5.64998 5.66628 5.67119 5.67943 5.68879 5.69815 5.72129 5.73379 5.77758 6.34035 6.34647 6.40882 6.43033 6.45300 6.48127 6.56560 6.65292 6.68526 14.56879 49.89896 49.90645 49.91089 49.92339 49.92997 49.93460 49.94059 49.95619 49.98946 66.84234 66.86602 66.87065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.178930 -0.534834 -0.502210 -0.484485 -1.023083 0.492760 0.349599 0.368909 0.383300 -0.732684 0.383613 -0.742077 0.360601 0.327822 0.382566 -0.765595 0.372789 -0.779125 0.394863 -0.715627 0.306605 -0.709384 0.408239 0.306225 -0.699486 0.382481 0.302634 -0.703438 0.374496 0.315597 -1.00000 2.2976 -0.3293 5.9731 6.4082 -132.0701 -114.6489 -93.9314 -5.6937 10.6220 6.9102 -18.5200 -1.0987 19.6187 -5.6937 10.6220 6.9102 28.3413 -38.4827 50.0103 -29.4912 2.4449 47.0296 39.4355 -12.5341 7.0721 -15.6397 -3124.0257 -1362.7965 -916.2824 13.1317 100.2803 -71.2434 -2.6651 128.7257 79.3001 -693.6277 -608.9995 -344.1973 57.1493 -27.6912 -9.8536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5964625 RMSD=5.923e-09 Dipole=0.8512448,0.3004335,2.3540308 Quadrupole=-14.0127137,2.4450442,11.5676695,5.5112074,9.0374579,5.297469 PG=C01 [X(B1F3H17O9)] 0 -0.7869062721 -1.0572177679 0.2746705511 0 -0.3290713656 -1.0054405734 -1.1026935362 0 -2.2053686593 -1.1328649079 0.2242751249 0 -0.288718614 -2.2773375744 0.8202898078 0 -0.3820513395 0.0903809253 1.023790266 0 0.5208817768 0.0184612403 1.3959311301 0 2.5319806565 0.0232194494 2.8378538568 0 -0.16626493 2.1495886269 -1.4191293951 0 2.6890341866 -0.1066044298 -1.3054804008 0 -1.3626303023 1.2338490365 -2.5895454363 0 -2.1377434737 1.3558095904 -2.0013191905 0 2.9558704163 1.4496898101 -0.3962095572 0 2.8455793522 1.0347854844 0.4812964975 0 -0.9861405308 0.3944453596 -2.2802431724 0 2.0782368316 1.8533346 -0.5686539853 0 0.324844499 2.3584054527 -0.6005195043 0 0.0491711991 1.6356642414 -0.0034255828 0 2.2707315421 -0.0225709825 1.9100138509 0 2.4898549176 -0.9321957423 1.6030741292 0 2.4444386603 -0.9779574806 -1.6884347428 0 1.4755329323 -0.9926949166 -1.6226715488 0 -2.1643591514 2.1269520031 1.6866582798 0 -1.5280802013 1.3932652148 1.5495064031 0 -1.6530020599 2.9236899247 1.4976250302 0 -3.4460695706 1.2775876781 -0.6840467058 0 -3.074708734 1.7318412564 0.1005472916 0 -3.2400138888 0.3477065068 -0.49870432 0 2.5684957972 -2.46922457 0.6762740589 0 2.6357244123 -2.025556508 -0.1980243068 0 1.6178990344 -2.6428423046 0.7650301056 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7869,-1.0572,.2747;-.3291,-1.0054,-1.1027;-2.2054,-1.1329,.2243;-.2887,-2.2773,.8203;-.3821,.0904,1.0238;.5209,.0185,1.3959;2.532,.0232,2.8379;-.1663,2.1496,-1.4191;2.689,-.1066,-1.3055;-1.3626,1.2338,-2.5895;-2.1377,1.3558,-2.0013;2.9559,1.4497,-.3962;2.8456,1.0348,.4813;-.9861,.3944,-2.2802;2.0782,1.8533,-.5687;.3248,2.3584,-.6005;.0492,1.6357,-.0034;2.2707,-.0226,1.91;2.4899,-.9322,1.6031;2.4444,-.978,-1.6884;1.4755,-.9927,-1.6227;-2.1644,2.127,1.6867;-1.5281,1.3933,1.5495;-1.653,2.9237,1.4976;-3.4461,1.2776,-.684;-3.0747,1.7318,.1005;-3.24,.3477,-.4987;2.5685,-2.4692,.6763;2.6357,-2.0256,-.198;1.6179,-2.6428,.765; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1086.2327507415 30 30 30 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) -0.0351623974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.452386 0.000000 1.421372 2.301646 0.000000 1.426388 2.305909 2.310541 0.000000 1.429010 2.392815 2.336673 2.378280 0.000000 2.030916 2.830887 3.182887 2.501501 0.979260 0.000000 4.330388 4.977115 5.532613 4.161667 3.433208 2.474608 0.000000 3.679370 3.175035 4.199193 4.962627 3.202305 3.597004 5.470273 0.000000 3.934807 3.155628 5.229583 4.254174 3.859517 3.466143 4.148342 3.640887 0.000000 3.712705 2.879825 3.772152 5.010858 3.914748 4.572615 6.788982 1.907811 4.456638 0.000000 3.581563 3.107141 3.339363 4.957835 3.719550 4.516425 6.855634 2.203578 5.091231 0.980655 0.000000 4.554453 4.161445 5.804565 5.089004 3.873737 3.345049 3.560009 3.359159 1.822094 4.848377 5.341357 0.000000 4.196918 4.092671 5.502440 4.572625 3.406435 2.696978 2.583597 3.731703 2.125994 5.213322 5.576732 0.976896 0.000000 2.945268 1.943719 3.176760 4.151882 3.372538 3.990832 6.221728 2.119962 3.835117 0.970572 1.525847 4.494727 4.766363 0.000000 4.170318 3.775305 5.281610 4.959243 3.420073 3.106720 3.893520 2.418442 2.181134 4.038234 4.480463 0.981278 1.536630 3.801092 0.000000 3.697084 3.463415 4.389901 4.887256 2.877850 3.082140 4.706055 0.977198 3.487497 2.840497 3.005292 2.791022 3.045718 2.897808 1.824965 0.000000 2.833368 2.885635 3.577646 4.013011 1.905000 2.189990 4.103314 1.521430 3.420486 2.973660 2.975314 2.939008 2.901019 2.792202 2.117539 0.977175 0.000000 3.618562 4.098953 4.910187 3.580818 2.799180 1.824264 0.965005 4.662663 3.243677 5.918272 6.052529 2.820573 1.868070 5.323474 3.114461 3.969673 3.368431 0.000000 3.538001 3.908054 4.897599 3.184749 3.103076 2.196250 1.561817 5.068144 3.030010 6.091917 6.296133 3.144469 2.292147 5.377980 3.555983 4.513441 3.889946 0.984705 0.000000 3.781753 2.834820 5.030225 3.930933 4.060364 3.769116 4.636519 4.082872 0.982719 4.494203 5.151772 2.797299 2.986600 3.742005 3.066631 4.099702 3.925249 3.727166 3.292140 0.000000 2.953422 1.878067 4.120667 3.275813 3.409902 3.323516 4.695152 3.551179 1.535693 3.734637 4.326039 3.108191 3.227133 2.901102 3.094202 3.687649 3.400697 3.748779 3.382003 0.971247 0.000000 3.745667 4.578280 3.573045 4.864811 2.786330 3.426481 5.273192 3.693076 6.123487 4.441432 3.767831 5.569001 5.267372 4.486211 4.812579 3.388346 2.827979 4.933596 5.570196 6.501748 5.825176 0.000000 2.859967 3.771681 2.931943 3.942220 1.813082 2.472229 4.474479 3.352516 5.308918 4.145424 3.602979 4.888232 4.516467 3.994787 4.207587 2.997905 2.226674 4.070077 4.642676 5.646934 4.977671 0.980794 0.000000 4.253630 4.894131 4.287443 5.419478 3.141254 3.629940 5.265266 3.364086 5.991107 4.432250 3.864691 5.196248 4.983786 4.595005 4.397421 2.938305 2.609513 4.924043 5.660586 6.493293 5.904410 0.965407 1.536391 0.000000 3.666279 3.886279 2.859138 4.986922 3.703292 4.652785 7.050837 3.472442 6.319942 2.823749 1.858236 6.410718 6.403267 3.062521 5.555426 3.923638 3.578851 6.411036 6.734186 6.387047 5.500670 2.825676 2.946324 3.268705 0.000000 3.611538 4.059437 2.996265 4.934905 3.285905 4.188312 6.468941 3.308017 6.211081 3.227353 2.331769 6.057579 5.973330 3.437864 5.197638 3.527186 3.127089 5.909811 6.349728 6.403472 5.576493 1.870988 2.146200 2.322408 0.979716 0.000000 2.930812 3.266404 1.945580 4.164222 3.248408 4.224024 6.674866 3.679931 6.000908 2.946427 2.118755 6.293954 6.202171 2.873327 5.527712 4.094080 3.566914 6.025558 6.235946 5.957000 5.029549 3.016381 2.866893 3.624862 0.970304 1.517319 0.000000 3.662482 3.701795 4.977946 2.867270 3.921489 3.301395 3.299400 5.762210 3.086074 6.311266 6.629410 4.081442 3.520352 5.438478 4.524900 5.474503 4.864062 2.756246 1.796552 2.798413 2.942764 6.674251 5.697657 6.897767 7.215544 7.058766 6.561590 0.000000 3.588248 3.263292 4.940791 3.106883 3.882910 3.345334 3.663987 5.174367 2.216231 5.685942 6.121397 3.495584 3.141848 4.828038 3.936236 4.972051 4.486944 2.930699 2.112030 1.831769 2.107716 6.620888 5.663875 6.764868 6.937953 6.842239 6.344059 0.982730 0.000000 2.921942 3.155974 4.146061 1.942122 3.396655 2.946866 3.498575 5.560682 3.444829 5.930048 6.143839 4.459536 3.887499 5.027905 4.712349 5.343145 4.621369 2.933087 2.094979 3.078067 2.905920 6.156770 5.177137 6.497828 6.566077 6.449803 5.842921 0.970389 1.531171 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2593,-1.3613,-.0976;-.0125,-.6924,-1.363;-1.5219,-2.0023,-.2213;.746,-2.365,.0314;-.2762,-.4499,1.0029;.6127,-.2513,1.3626;2.5916,.1386,2.7964;-1.1769,2.1644,-.6122;2.3417,1.398,-1.1483;-2.0178,1.2528,-2.0619;-2.7078,.8478,-1.4947;2.0511,2.5496,.2335;2.2133,1.8737,.9198;-1.3027,.5971,-2.0342;1.0722,2.5815,.1727;-.7277,2.2898,.2465;-.6211,1.3706,.5607;2.2733,.2826,1.8968;2.8078,-.3046,1.3145;2.4316,.6737,-1.8064;1.5649,.2358,-1.7841;-2.6483,.3329,2.2373;-1.7881,.0165,1.8883;-2.5271,1.2851,2.3409;-3.7225,-.1799,-.3254;-3.4851,.1154,.5781;-3.1388,-.9448,-.4507;3.4024,-1.2901,-.065;3.1898,-.6086,-.7404;2.6192,-1.863,-.0729; 0.6023033 0.3797894 0.3428969 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59646245245 -1012.59646245 1 1.009319057055e+03 -4.588617044521e+03 1.480494396004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4348.700S Tue Aug 1 19:28:39 2023 -24.64351 -24.64150 -24.64137 -19.12950 -19.12166 -19.11863 -19.11753 -19.11593 -19.11494 -19.11379 -19.11118 -19.10821 -6.85214 -1.19498 -1.15216 -1.15086 -1.02387 -1.01755 -1.01047 -1.00890 -1.00698 -1.00120 -0.99489 -0.99306 -0.98737 -0.57446 -0.54240 -0.53433 -0.52917 -0.52807 -0.52362 -0.52238 -0.52053 -0.51461 -0.51029 -0.49571 -0.49171 -0.43875 -0.42656 -0.42272 -0.41710 -0.41443 -0.40958 -0.40435 -0.40144 -0.39519 -0.39093 -0.38433 -0.37900 -0.37479 -0.36738 -0.35064 -0.32799 -0.32265 -0.32128 -0.31843 -0.31666 -0.31494 -0.31321 -0.31200 -0.30935 -0.00151 0.02354 0.02922 0.03270 0.06688 0.07580 0.08078 0.08497 0.08718 0.11551 0.11845 0.12335 0.12704 0.13441 0.14045 0.14639 0.15351 0.15798 0.16344 0.17088 0.17416 0.17743 0.17954 0.18236 0.18543 0.19614 0.20061 0.21037 0.21753 0.21831 0.22356 0.22888 0.23354 0.24035 0.24402 0.24700 0.25159 0.25630 0.25969 0.26360 0.26556 0.26967 0.27319 0.27674 0.28027 0.28201 0.28393 0.29197 0.29870 0.30487 0.30758 0.31792 0.32717 0.33203 0.33830 0.35564 0.37084 0.38241 0.39742 0.40689 0.41764 0.43298 0.44496 0.45320 0.46612 0.48021 0.48373 0.49346 0.51171 0.51530 0.51809 0.52317 0.53346 0.54077 0.54740 0.55300 0.56316 0.57182 0.57991 0.58221 0.58698 0.59386 0.60213 0.62773 0.63514 0.64965 0.65760 0.66432 0.67325 0.67993 0.70359 0.71167 0.76467 0.81142 0.94859 0.95766 0.96001 0.97442 0.97779 0.98360 0.99941 1.00567 1.00787 1.01687 1.02275 1.03384 1.04075 1.05010 1.05491 1.05993 1.06913 1.07279 1.08095 1.09229 1.09635 1.10886 1.10977 1.12355 1.12816 1.14802 1.16635 1.20448 1.21749 1.23352 1.25104 1.26683 1.28195 1.29003 1.29739 1.31625 1.32154 1.33173 1.34587 1.34892 1.36228 1.36656 1.36957 1.37662 1.38293 1.39515 1.40150 1.40973 1.41512 1.42335 1.42786 1.43698 1.43972 1.45385 1.45670 1.47286 1.48675 1.49096 1.50560 1.51590 1.53135 1.53342 1.55653 1.56112 1.57817 1.58408 1.59235 1.60055 1.62404 1.64080 1.65438 1.67154 1.69784 1.70200 1.71077 1.73124 1.74795 1.76129 1.77098 1.78042 1.79966 1.81711 1.84091 1.86789 2.00793 2.04627 2.05608 2.07612 2.13731 2.17065 2.18950 2.19444 2.22139 2.23416 2.25704 2.28625 2.29361 2.30830 2.32221 2.35201 2.36308 2.36942 2.39509 2.40955 2.44138 2.46646 2.50866 2.55478 2.60815 2.63023 2.65994 2.66983 2.68642 2.70908 2.71504 2.72462 2.72915 2.74556 2.76389 2.78379 2.80402 2.81302 2.82785 2.88807 3.06569 3.08355 3.08925 3.10011 3.10580 3.12431 3.13169 3.13901 3.14777 3.15000 3.15211 3.15639 3.15849 3.16790 3.17380 3.17721 3.18636 3.21534 3.25315 3.31255 3.33143 3.33472 3.35188 3.36397 3.36954 3.38535 3.40024 3.56557 3.67848 3.68991 3.70093 3.72139 3.73741 3.74683 3.77614 3.78097 3.79696 3.81294 3.83350 3.83892 3.85548 3.85926 3.87824 3.91054 3.91429 3.92366 3.92821 3.93851 3.94412 3.94846 3.95265 3.95601 3.96823 3.99348 4.10052 4.21531 4.22730 4.36804 4.65607 4.66974 5.02839 5.03319 5.03619 5.04174 5.05539 5.05866 5.07197 5.07934 5.14462 5.34665 5.36932 5.37989 5.39859 5.43191 5.43550 5.46328 5.48353 5.49889 5.64998 5.66628 5.67119 5.67943 5.68879 5.69815 5.72129 5.73379 5.77758 6.34035 6.34647 6.40882 6.43033 6.45300 6.48127 6.56560 6.65292 6.68526 14.56879 49.89896 49.90645 49.91089 49.92339 49.92997 49.93460 49.94059 49.95619 49.98946 66.84234 66.86602 66.87065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.178930 -0.534834 -0.502210 -0.484485 -1.023083 0.492760 0.349599 0.368909 0.383300 -0.732684 0.383613 -0.742077 0.360601 0.327822 0.382566 -0.765595 0.372789 -0.779125 0.394863 -0.715627 0.306605 -0.709384 0.408239 0.306225 -0.699486 0.382481 0.302634 -0.703438 0.374496 0.315597 -1.00000 2.2976 -0.3293 5.9731 6.4082 -132.0701 -114.6489 -93.9314 -5.6937 10.6220 6.9102 -18.5200 -1.0987 19.6187 -5.6937 10.6220 6.9102 28.3413 -38.4827 50.0103 -29.4912 2.4449 47.0296 39.4355 -12.5341 7.0721 -15.6397 -3124.0257 -1362.7965 -916.2824 13.1317 100.2803 -71.2434 -2.6651 128.7257 79.3001 -693.6277 -608.9995 -344.1973 57.1493 -27.6912 -9.8536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5964625 RMSD=5.923e-09 Dipole=0.8512448,0.3004335,2.3540308 Quadrupole=-14.0127137,2.4450442,11.5676695,5.5112074,9.0374579,5.297469 PG=C01 [X(B1F3H17O9)] 0 -0.7869062721 -1.0572177679 0.2746705511 0 -0.3290713656 -1.0054405734 -1.1026935362 0 -2.2053686593 -1.1328649079 0.2242751249 0 -0.288718614 -2.2773375744 0.8202898078 0 -0.3820513395 0.0903809253 1.023790266 0 0.5208817768 0.0184612403 1.3959311301 0 2.5319806565 0.0232194494 2.8378538568 0 -0.16626493 2.1495886269 -1.4191293951 0 2.6890341866 -0.1066044298 -1.3054804008 0 -1.3626303023 1.2338490365 -2.5895454363 0 -2.1377434737 1.3558095904 -2.0013191905 0 2.9558704163 1.4496898101 -0.3962095572 0 2.8455793522 1.0347854844 0.4812964975 0 -0.9861405308 0.3944453596 -2.2802431724 0 2.0782368316 1.8533346 -0.5686539853 0 0.324844499 2.3584054527 -0.6005195043 0 0.0491711991 1.6356642414 -0.0034255828 0 2.2707315421 -0.0225709825 1.9100138509 0 2.4898549176 -0.9321957423 1.6030741292 0 2.4444386603 -0.9779574806 -1.6884347428 0 1.4755329323 -0.9926949166 -1.6226715488 0 -2.1643591514 2.1269520031 1.6866582798 0 -1.5280802013 1.3932652148 1.5495064031 0 -1.6530020599 2.9236899247 1.4976250302 0 -3.4460695706 1.2775876781 -0.6840467058 0 -3.074708734 1.7318412564 0.1005472916 0 -3.2400138888 0.3477065068 -0.49870432 0 2.5684957972 -2.46922457 0.6762740589 0 2.6357244123 -2.025556508 -0.1980243068 0 1.6178990344 -2.6428423046 0.7650301056 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7869,-1.0572,.2747;-.3291,-1.0054,-1.1027;-2.2054,-1.1329,.2243;-.2887,-2.2773,.8203;-.3821,.0904,1.0238;.5209,.0185,1.3959;2.532,.0232,2.8379;-.1663,2.1496,-1.4191;2.689,-.1066,-1.3055;-1.3626,1.2338,-2.5895;-2.1377,1.3558,-2.0013;2.9559,1.4497,-.3962;2.8456,1.0348,.4813;-.9861,.3944,-2.2802;2.0782,1.8533,-.5687;.3248,2.3584,-.6005;.0492,1.6357,-.0034;2.2707,-.0226,1.91;2.4899,-.9322,1.6031;2.4444,-.978,-1.6884;1.4755,-.9927,-1.6227;-2.1644,2.127,1.6867;-1.5281,1.3933,1.5495;-1.653,2.9237,1.4976;-3.4461,1.2776,-.684;-3.0747,1.7318,.1005;-3.24,.3477,-.4987;2.5685,-2.4692,.6763;2.6357,-2.0256,-.198;1.6179,-2.6428,.765; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 738 A 660 A 660 941 738 61 61 1086.2327507415 30 30 30 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) -0.0351623974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.452386 0.000000 1.421372 2.301646 0.000000 1.426388 2.305909 2.310541 0.000000 1.429010 2.392815 2.336673 2.378280 0.000000 2.030916 2.830887 3.182887 2.501501 0.979260 0.000000 4.330388 4.977115 5.532613 4.161667 3.433208 2.474608 0.000000 3.679370 3.175035 4.199193 4.962627 3.202305 3.597004 5.470273 0.000000 3.934807 3.155628 5.229583 4.254174 3.859517 3.466143 4.148342 3.640887 0.000000 3.712705 2.879825 3.772152 5.010858 3.914748 4.572615 6.788982 1.907811 4.456638 0.000000 3.581563 3.107141 3.339363 4.957835 3.719550 4.516425 6.855634 2.203578 5.091231 0.980655 0.000000 4.554453 4.161445 5.804565 5.089004 3.873737 3.345049 3.560009 3.359159 1.822094 4.848377 5.341357 0.000000 4.196918 4.092671 5.502440 4.572625 3.406435 2.696978 2.583597 3.731703 2.125994 5.213322 5.576732 0.976896 0.000000 2.945268 1.943719 3.176760 4.151882 3.372538 3.990832 6.221728 2.119962 3.835117 0.970572 1.525847 4.494727 4.766363 0.000000 4.170318 3.775305 5.281610 4.959243 3.420073 3.106720 3.893520 2.418442 2.181134 4.038234 4.480463 0.981278 1.536630 3.801092 0.000000 3.697084 3.463415 4.389901 4.887256 2.877850 3.082140 4.706055 0.977198 3.487497 2.840497 3.005292 2.791022 3.045718 2.897808 1.824965 0.000000 2.833368 2.885635 3.577646 4.013011 1.905000 2.189990 4.103314 1.521430 3.420486 2.973660 2.975314 2.939008 2.901019 2.792202 2.117539 0.977175 0.000000 3.618562 4.098953 4.910187 3.580818 2.799180 1.824264 0.965005 4.662663 3.243677 5.918272 6.052529 2.820573 1.868070 5.323474 3.114461 3.969673 3.368431 0.000000 3.538001 3.908054 4.897599 3.184749 3.103076 2.196250 1.561817 5.068144 3.030010 6.091917 6.296133 3.144469 2.292147 5.377980 3.555983 4.513441 3.889946 0.984705 0.000000 3.781753 2.834820 5.030225 3.930933 4.060364 3.769116 4.636519 4.082872 0.982719 4.494203 5.151772 2.797299 2.986600 3.742005 3.066631 4.099702 3.925249 3.727166 3.292140 0.000000 2.953422 1.878067 4.120667 3.275813 3.409902 3.323516 4.695152 3.551179 1.535693 3.734637 4.326039 3.108191 3.227133 2.901102 3.094202 3.687649 3.400697 3.748779 3.382003 0.971247 0.000000 3.745667 4.578280 3.573045 4.864811 2.786330 3.426481 5.273192 3.693076 6.123487 4.441432 3.767831 5.569001 5.267372 4.486211 4.812579 3.388346 2.827979 4.933596 5.570196 6.501748 5.825176 0.000000 2.859967 3.771681 2.931943 3.942220 1.813082 2.472229 4.474479 3.352516 5.308918 4.145424 3.602979 4.888232 4.516467 3.994787 4.207587 2.997905 2.226674 4.070077 4.642676 5.646934 4.977671 0.980794 0.000000 4.253630 4.894131 4.287443 5.419478 3.141254 3.629940 5.265266 3.364086 5.991107 4.432250 3.864691 5.196248 4.983786 4.595005 4.397421 2.938305 2.609513 4.924043 5.660586 6.493293 5.904410 0.965407 1.536391 0.000000 3.666279 3.886279 2.859138 4.986922 3.703292 4.652785 7.050837 3.472442 6.319942 2.823749 1.858236 6.410718 6.403267 3.062521 5.555426 3.923638 3.578851 6.411036 6.734186 6.387047 5.500670 2.825676 2.946324 3.268705 0.000000 3.611538 4.059437 2.996265 4.934905 3.285905 4.188312 6.468941 3.308017 6.211081 3.227353 2.331769 6.057579 5.973330 3.437864 5.197638 3.527186 3.127089 5.909811 6.349728 6.403472 5.576493 1.870988 2.146200 2.322408 0.979716 0.000000 2.930812 3.266404 1.945580 4.164222 3.248408 4.224024 6.674866 3.679931 6.000908 2.946427 2.118755 6.293954 6.202171 2.873327 5.527712 4.094080 3.566914 6.025558 6.235946 5.957000 5.029549 3.016381 2.866893 3.624862 0.970304 1.517319 0.000000 3.662482 3.701795 4.977946 2.867270 3.921489 3.301395 3.299400 5.762210 3.086074 6.311266 6.629410 4.081442 3.520352 5.438478 4.524900 5.474503 4.864062 2.756246 1.796552 2.798413 2.942764 6.674251 5.697657 6.897767 7.215544 7.058766 6.561590 0.000000 3.588248 3.263292 4.940791 3.106883 3.882910 3.345334 3.663987 5.174367 2.216231 5.685942 6.121397 3.495584 3.141848 4.828038 3.936236 4.972051 4.486944 2.930699 2.112030 1.831769 2.107716 6.620888 5.663875 6.764868 6.937953 6.842239 6.344059 0.982730 0.000000 2.921942 3.155974 4.146061 1.942122 3.396655 2.946866 3.498575 5.560682 3.444829 5.930048 6.143839 4.459536 3.887499 5.027905 4.712349 5.343145 4.621369 2.933087 2.094979 3.078067 2.905920 6.156770 5.177137 6.497828 6.566077 6.449803 5.842921 0.970389 1.531171 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2593,-1.3613,-.0976;-.0125,-.6924,-1.363;-1.5219,-2.0023,-.2213;.746,-2.365,.0314;-.2762,-.4499,1.0029;.6127,-.2513,1.3626;2.5916,.1386,2.7964;-1.1769,2.1644,-.6122;2.3417,1.398,-1.1483;-2.0178,1.2528,-2.0619;-2.7078,.8478,-1.4947;2.0511,2.5496,.2335;2.2133,1.8737,.9198;-1.3027,.5971,-2.0342;1.0722,2.5815,.1727;-.7277,2.2898,.2465;-.6211,1.3706,.5607;2.2733,.2826,1.8968;2.8078,-.3046,1.3145;2.4316,.6737,-1.8064;1.5649,.2358,-1.7841;-2.6483,.3329,2.2373;-1.7881,.0165,1.8883;-2.5271,1.2851,2.3409;-3.7225,-.1799,-.3254;-3.4851,.1154,.5781;-3.1388,-.9448,-.4507;3.4024,-1.2901,-.065;3.1898,-.6086,-.7404;2.6192,-1.863,-.0729; 0.6023033 0.3797894 0.3428969 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= 660 RedAO= T EigKep= 3.44D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 727 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60294596823 -1012.64161224429 -0.038666276066 -1012.64179395418 -0.000181709889 -1012.64194371928 -0.000149765102 -1012.64195401361 -0.000010294330 -1012.64195499680 -0.000000983186 -1012.64195502147 -0.000000024667 -1012.64195503374 -0.000000012274 -1012.64195503370 0.000000000039 -1012.64195503 9 1.009187068676e+03 -4.589123586100e+03 1.481087433380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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3.31233 3.31526 3.32061 3.34226 3.35231 3.35561 3.36351 3.39213 3.40707 3.41649 3.42299 3.44062 3.44841 3.46183 3.47040 3.48150 3.48200 3.49100 3.49604 3.50515 3.51691 3.53332 3.55921 3.56404 3.57182 3.58468 3.58964 3.59672 3.62567 3.63926 3.65447 3.70371 3.73304 3.84011 3.85230 3.88204 3.91328 3.92332 3.93665 3.94471 3.96107 3.96749 4.00382 4.05255 4.06546 4.11488 4.12226 4.12621 4.13330 4.14273 4.16261 4.17293 4.18184 4.19887 4.21121 4.22458 4.22604 4.24158 4.25793 4.28253 4.32039 4.32305 4.34019 4.34820 4.36516 4.36998 4.40535 4.42776 4.44802 4.65448 4.66511 4.68491 4.69724 4.70184 4.71877 4.72908 4.73590 4.74518 4.75033 4.75683 4.76804 4.78490 4.78750 4.80107 4.80889 4.83448 4.85224 4.86127 4.88330 4.88608 4.89640 4.90544 4.90673 4.92174 4.94038 4.94981 4.96968 4.99741 5.01624 5.02044 5.02765 5.03238 5.03893 5.04442 5.04891 5.06592 5.07818 5.10392 5.12297 5.14565 5.16968 5.17705 5.18567 5.19835 5.20686 5.21309 5.22905 5.24092 5.24577 5.25137 5.26567 5.27387 5.27582 5.28577 5.29311 5.30889 5.31636 5.32744 5.33653 5.34134 5.35192 5.35387 5.36805 5.38195 5.38834 5.39931 5.40938 5.41547 5.44073 5.44508 5.44700 5.45391 5.46502 5.47339 5.48422 5.49954 5.52855 5.53630 5.55696 5.59688 5.60188 5.60917 5.61051 5.61335 5.61474 5.62022 5.63129 5.63858 5.64235 5.66169 5.66964 5.67371 5.69687 5.70464 5.73229 5.74833 5.77646 5.78449 5.80017 5.81479 5.82779 5.84190 5.86526 5.88167 5.89850 5.92626 6.00561 6.01936 6.15936 6.49528 6.51892 6.52676 6.55694 6.60993 6.62855 6.65571 6.65869 6.66537 6.67231 6.68429 6.71973 6.75686 6.77632 6.81774 6.86001 6.87746 6.91216 6.94692 6.96489 6.97047 6.98365 6.99936 7.00752 7.01455 7.02458 7.03829 7.05841 7.06563 7.07272 7.08595 7.09014 7.09530 7.10965 7.12057 7.12871 7.14609 7.18963 7.23257 7.32337 7.39073 7.41066 7.44924 7.46634 7.65713 8.06626 8.09315 14.36681 14.37168 14.37429 14.37777 14.37916 14.38277 14.38530 14.38723 14.39085 14.39201 14.39466 14.39834 14.40506 14.41024 14.42962 14.43467 14.43781 14.44412 14.45465 14.46516 14.47316 14.48674 14.49819 14.50904 14.53071 14.57421 14.61346 14.67653 14.68027 14.68636 14.69144 14.70869 14.71121 14.71369 14.71797 14.73434 15.00030 15.07075 15.08909 15.08998 15.09291 15.09532 15.09886 15.10488 15.10865 16.05025 19.35198 19.37556 19.37889 19.39575 19.40432 19.40929 19.41663 19.44371 19.47119 19.51222 19.54442 19.57207 19.63312 19.65101 19.67430 50.03533 50.04221 50.05224 50.05882 50.06357 50.06517 50.07025 50.07940 50.22502 67.00208 67.07246 67.08024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.391876 -0.570854 -0.586712 -0.507560 -1.096590 0.496191 0.315813 0.372848 0.415121 -0.787079 0.409872 -0.810638 0.373778 0.354589 0.420625 -0.858783 0.464843 -0.746936 0.433971 -0.792120 0.355710 -0.748215 0.462684 0.283155 -0.752218 0.405226 0.331422 -0.785032 0.414370 0.340642 -1.00000 2.2912 -0.1573 5.7923 6.2310 -129.3359 -113.1778 -92.9476 -5.6079 10.2290 6.4414 -17.5155 -1.3573 18.8728 -5.6079 10.2290 6.4414 28.1839 -35.4817 48.3826 -28.3518 3.4299 45.5802 38.1765 -11.7357 6.4190 -15.0674 -3062.8376 -1345.5799 -906.9373 9.7512 95.4754 -68.3458 -3.8056 123.9635 74.9089 -684.3965 -598.5167 -341.8093 52.9862 -26.3048 -9.9622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.641955 RMSD=6.483e-09 Dipole=0.8746396,0.335606,2.265398 Quadrupole=-13.4125429,2.2050754,11.2074675,5.0577269,8.7167297,5.0150116 PG=C01 [X(B1F3H17O9)] 0 -0.7869062721 -1.0572177679 0.2746705511 0 -0.3290713656 -1.0054405734 -1.1026935362 0 -2.2053686593 -1.1328649079 0.2242751249 0 -0.288718614 -2.2773375744 0.8202898078 0 -0.3820513395 0.0903809253 1.023790266 0 0.5208817768 0.0184612403 1.3959311301 0 2.5319806565 0.0232194494 2.8378538568 0 -0.16626493 2.1495886269 -1.4191293951 0 2.6890341866 -0.1066044298 -1.3054804008 0 -1.3626303023 1.2338490365 -2.5895454363 0 -2.1377434737 1.3558095904 -2.0013191905 0 2.9558704163 1.4496898101 -0.3962095572 0 2.8455793522 1.0347854844 0.4812964975 0 -0.9861405308 0.3944453596 -2.2802431724 0 2.0782368316 1.8533346 -0.5686539853 0 0.324844499 2.3584054527 -0.6005195043 0 0.0491711991 1.6356642414 -0.0034255828 0 2.2707315421 -0.0225709825 1.9100138509 0 2.4898549176 -0.9321957423 1.6030741292 0 2.4444386603 -0.9779574806 -1.6884347428 0 1.4755329323 -0.9926949166 -1.6226715488 0 -2.1643591514 2.1269520031 1.6866582798 0 -1.5280802013 1.3932652148 1.5495064031 0 -1.6530020599 2.9236899247 1.4976250302 0 -3.4460695706 1.2775876781 -0.6840467058 0 -3.074708734 1.7318412564 0.1005472916 0 -3.2400138888 0.3477065068 -0.49870432 0 2.5684957972 -2.46922457 0.6762740589 0 2.6357244123 -2.025556508 -0.1980243068 0 1.6178990344 -2.6428423046 0.7650301056