Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF9 gas 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 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:-.8117,-1.1206,.3781;-.365,-1.0721,-.9835;-2.2143,-1.1647,.3538;-.3103,-2.3153,.9322;-.3803,.041,1.1149;.4864,-.0728,1.5371;2.5879,-.2667,2.9009;-.257,2.1351,-1.2574;2.7584,-.0648,-1.3323;-1.3919,1.3879,-2.4801;-2.2266,1.4155,-1.9678;2.919,1.4845,-.445;2.908,1.14,.4575;-1.0797,.4884,-2.3401;2.0455,1.911,-.5423;.236,2.2965,-.4264;.0662,1.4792,.0823;2.3539,-.1449,1.9808;2.5402,-1.0119,1.5288;2.5502,-.9649,-1.6653;1.5873,-.9841,-1.6998;-2.1205,2.4516,1.3925;-1.7556,1.593,1.6481;-1.4116,2.8081,.8395;-3.5424,1.2359,-.7286;-3.1959,1.7688,.011;-3.3402,.3336,-.4543;2.6554,-2.39,.6291;2.7275,-1.973,-.2633;1.7352,-2.6764,.6784; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229308/Gau-4213.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229308/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 17 18 18 10 16 12 20 11 14 25 13 15 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4339 1.4034 1.4092 1.4416 0.9708 1.8259 1.9208 0.9572 1.8279 0.9796 1.7926 0.9821 0.9797 0.9624 1.8164 0.966 0.9769 1.8538 0.9776 0.9953 1.6498 0.9637 1.7359 0.9673 0.9672 1.8791 0.9752 0.9645 0.9877 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 10 8 8 11 9 9 13 12 8 8 15 6 6 7 9 9 21 23 23 24 11 11 26 22 19 19 29 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 3 4 5 4 5 5 6 17 17 16 11 14 14 13 15 15 16 15 17 17 7 19 19 21 29 29 24 26 26 26 27 27 25 29 30 30 107.2114 106.9271 111.396 109.6208 109.4714 112.0683 113.2662 114.7642 96.8916 161.3097 99.649 94.7788 103.0991 98.8112 104.3567 103.8001 163.2096 113.8273 102.4875 91.6164 117.6731 96.3011 106.2585 104.021 103.6939 96.8591 101.6378 95.0226 97.6468 101.8898 97.7394 102.7667 163.6306 98.3505 98.8334 103.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 12 10 5 18 20 5 12 10 5 18 20 6 9 11 17 19 29 6 9 11 17 19 29 18 20 25 16 28 28 18 20 25 16 28 28 4 1 1 9 1 1 4 1 1 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.9164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.1751 166.4432 185.53 171.9875 167.31 166.2456 184.709 177.3617 180.483 176.4342 187.3466 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 17 17 16 16 10 10 8 8 14 14 13 13 15 15 9 13 12 12 6 6 7 7 9 9 21 21 23 23 24 11 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 18 18 18 18 20 20 20 20 22 22 22 25 25 5 5 5 5 5 5 16 16 16 16 18 18 18 18 10 10 16 16 25 25 25 25 20 20 20 20 15 15 16 16 28 28 28 28 28 28 28 28 24 26 26 26 26 6 17 6 17 6 17 8 15 8 15 7 19 7 19 11 14 15 17 26 27 26 27 21 29 21 29 16 16 8 17 29 30 29 30 19 30 19 30 26 25 25 22 22 -89.6472 20.3629 151.9538 -98.0361 30.1066 140.1167 22.1084 -93.6526 142.7219 26.9609 -109.1789 3.9719 134.1101 -112.7391 55.6584 -48.5177 109.2298 11.7956 10.4474 -93.2582 105.781 2.0754 89.9457 -8.5161 -15.5862 -114.048 65.9313 -37.1119 -106.6578 -2.2435 80.9466 -23.9837 -158.6137 96.4561 16.9644 116.1091 -88.0033 11.1415 96.7675 -33.3466 69.1345 -57.8912 42.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1079.4218888768 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= 1.49D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 34 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00379 0.00422 0.00571 0.00624 0.00757 0.00870 0.01070 0.01404 0.01561 0.01706 0.01771 0.02089 0.02455 0.02901 0.03037 0.03133 0.03327 0.03748 0.03915 0.04407 0.04713 0.04941 0.05213 0.05456 0.05633 0.05898 0.06013 0.06241 0.06443 0.06545 0.06906 0.07372 0.07648 0.07784 0.08152 0.08197 0.08578 0.08867 0.09146 0.09446 0.10413 0.10774 0.11466 0.11854 0.12390 0.12491 0.13277 0.13775 0.14495 0.14887 0.16657 0.16828 0.17261 0.22287 0.24560 0.25751 0.27443 0.30473 0.36256 0.39807 0.43336 0.45403 0.47285 0.48227 0.50493 0.50879 0.51243 0.51399 0.52106 0.52606 0.54161 0.54299 0.54452 0.54781 0.55336 0.55407 0.56424 0.57247 0.59421 0.74695 0.82067 2.11003 2.91449 -8.73929709e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.74846 2.66736 2.68610 2.72660 1.83747 3.43924 3.60369 1.81549 3.54307 1.85225 3.47985 1.85519 1.85237 1.83053 3.52841 1.83566 1.84941 3.54123 1.85299 1.88771 3.15222 1.83330 3.37503 1.84255 1.83384 3.60213 1.84715 1.83300 1.86509 1.83541 1.86672 1.86819 1.92959 1.91867 1.92277 1.95514 1.97818 1.96769 1.74303 2.72346 1.76660 1.64670 1.80010 1.71758 1.81593 1.81801 2.80470 2.04961 1.78243 1.57631 2.14419 1.68335 1.86803 1.81550 1.82633 1.71336 1.77076 1.64447 1.75358 1.79955 1.69266 1.79134 2.80709 1.72694 1.73594 1.80172 3.20997 2.92326 2.85579 3.24152 2.92832 2.86449 2.89481 3.26144 3.07270 3.19697 3.04384 3.28376 -1.62368 0.34044 2.59995 -1.71912 0.45837 2.42249 0.40047 -1.67914 2.52305 0.44344 -2.05676 -0.01269 2.20698 -2.03213 1.03945 -0.78143 1.85639 0.16743 0.13298 -1.67101 1.78742 -0.01657 1.50831 -0.23070 -0.33407 -2.07309 1.06762 -0.72359 -1.77777 0.03492 1.42607 -0.39023 -2.65510 1.81179 0.28420 2.02296 -1.55063 0.18813 1.68488 -0.51983 1.26888 -0.98864 0.76325 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00001 0.00005 -0.00006 -0.00001 0.00016 -0.00002 -0.00002 0.00021 -0.00002 0.00019 -0.00003 -0.00001 -0.00002 -0.00008 -0.00000 -0.00003 0.00060 0.00001 -0.00004 0.00019 -0.00001 0.00027 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00009 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00027 0.00014 0.00005 0.00007 0.00002 -0.00006 0.00016 -0.00001 -0.00024 -0.00041 -0.00000 -0.00008 -0.00014 0.00014 0.00011 -0.00002 -0.00004 -0.00024 -0.00001 0.00009 0.00005 0.00005 -0.00012 -0.00002 0.00000 -0.00002 -0.00018 -0.00001 -0.00018 -0.00008 0.00004 0.00013 -0.00006 -0.00000 -0.00000 -0.00002 -0.00007 -0.00023 -0.00003 0.00000 0.00037 0.00002 0.00030 -0.00005 0.00035 0.00000 -0.00013 0.00030 -0.00029 0.00014 -0.00047 -0.00031 -0.00034 -0.00018 -0.00005 -0.00009 -0.00006 0.00015 -0.00007 -0.00003 0.00001 0.00005 -0.00034 -0.00007 -0.00033 -0.00006 0.00039 0.00041 -0.00013 -0.00023 0.00016 0.00020 0.00011 0.00014 -0.00001 -0.00020 0.00007 -0.00012 0.00010 -0.00028 -0.00027 0.00029 0.00018 0.00007 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00010 0.00001 0.00006 -0.00001 -0.00022 0.00002 0.00001 0.00000 -0.00028 0.00000 -0.00001 0.00022 0.00002 0.00000 -0.00018 0.00001 -0.00037 0.00000 0.00001 -0.00021 0.00004 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00006 0.00001 -0.00015 0.00001 0.00003 0.00013 -0.00011 0.00003 -0.00002 0.00009 0.00001 0.00003 -0.00004 0.00007 -0.00011 -0.00002 0.00018 -0.00002 0.00003 -0.00021 -0.00001 0.00002 -0.00009 0.00005 -0.00003 0.00003 0.00014 0.00007 -0.00002 -0.00000 0.00019 -0.00002 -0.00007 0.00008 0.00011 -0.00002 0.00016 -0.00001 0.00013 0.00025 0.00010 -0.00001 0.00012 0.00000 0.00008 -0.00004 0.00007 -0.00003 -0.00003 -0.00013 0.00023 0.00011 0.00025 0.00013 -0.00008 -0.00009 -0.00002 -0.00008 0.00008 0.00004 0.00010 0.00005 0.00009 0.00007 0.00004 0.00002 0.00036 0.00025 -0.00036 -0.00032 -0.00003 -0.00012 -0.00011 -0.00021 -0.00008 0.00006 -0.00009 0.00005 -0.00021 0.00018 0.00016 0.00004 -0.00004 -0.00001 -0.00001 0.00008 -0.00008 -0.00002 0.00014 -0.00012 -0.00001 0.00026 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00036 0.00000 -0.00004 0.00082 0.00003 -0.00003 0.00001 0.00000 -0.00010 -0.00002 0.00000 -0.00017 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00006 -0.00000 -0.00034 0.00015 -0.00010 0.00008 0.00005 0.00007 0.00004 0.00002 -0.00026 -0.00032 0.00001 -0.00005 -0.00019 0.00021 -0.00000 -0.00003 0.00014 -0.00026 0.00002 -0.00012 0.00004 0.00007 -0.00021 0.00003 -0.00003 0.00001 -0.00004 0.00006 -0.00020 -0.00008 0.00023 0.00011 -0.00013 0.00008 0.00011 -0.00005 0.00009 -0.00024 0.00009 0.00025 0.00048 0.00001 0.00042 -0.00004 0.00043 -0.00003 -0.00006 0.00027 -0.00032 0.00001 -0.00023 -0.00020 -0.00008 -0.00005 -0.00013 -0.00019 -0.00008 0.00007 0.00001 0.00000 0.00011 0.00010 -0.00025 0.00001 -0.00029 -0.00003 0.00075 0.00066 -0.00049 -0.00055 0.00013 0.00008 -0.00001 -0.00006 -0.00010 -0.00014 -0.00002 -0.00007 -0.00011 -0.00011 -0.00011 0.00033 0.00013 2.74845 2.66735 2.68618 2.72652 1.83745 3.43938 3.60357 1.81548 3.54333 1.85222 3.47982 1.85518 1.85237 1.83051 3.52805 1.83566 1.84936 3.54205 1.85302 1.88768 3.15223 1.83330 3.37493 1.84252 1.83385 3.60196 1.84716 1.83298 1.86507 1.83541 1.86674 1.86815 1.92962 1.91865 1.92280 1.95513 1.97812 1.96769 1.74270 2.72362 1.76649 1.64678 1.80016 1.71766 1.81597 1.81803 2.80444 2.04928 1.78244 1.57626 2.14400 1.68357 1.86803 1.81547 1.82647 1.71310 1.77077 1.64435 1.75362 1.79962 1.69245 1.79137 2.80707 1.72694 1.73590 1.80178 3.20977 2.92318 2.85601 3.24163 2.92819 2.86457 2.89491 3.26140 3.07279 3.19673 3.04393 3.28401 -1.62320 0.34046 2.60037 -1.71916 0.45880 2.42246 0.40041 -1.67887 2.52273 0.44346 -2.05699 -0.01289 2.20690 -2.03218 1.03932 -0.78161 1.85631 0.16750 0.13299 -1.67101 1.78754 -0.01646 1.50807 -0.23070 -0.33436 -2.07312 1.06838 -0.72293 -1.77826 0.03437 1.42621 -0.39015 -2.65510 1.81172 0.28411 2.02282 -1.55065 0.18806 1.68477 -0.51993 1.26877 -0.98831 0.76338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001004 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.324674e-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 17 18 18 10 16 12 20 11 14 25 13 15 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4544 1.4115 1.4214 1.4429 0.9723 1.82 1.907 0.9607 1.8749 0.9802 1.8415 0.9817 0.9802 0.9687 1.8672 0.9714 0.9787 1.8739 0.9806 0.9989 1.6681 0.9701 1.786 0.975 0.9704 1.9062 0.9775 0.97 0.987 0.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 10 8 8 11 9 9 13 12 8 8 15 6 6 7 9 9 21 23 23 24 11 11 26 22 19 19 29 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 3 4 5 4 5 5 6 17 17 16 11 14 14 13 15 15 16 15 17 17 7 19 19 21 29 29 24 26 26 26 27 27 25 29 30 30 106.9553 107.0395 110.5573 109.9315 110.1666 112.0214 113.3413 112.7401 99.8684 156.0429 101.2185 94.3487 103.1384 98.4103 104.045 104.1646 160.6977 117.4338 102.1257 90.3162 122.8528 96.449 107.0303 104.0205 104.6407 98.1681 101.4568 94.221 100.4728 103.1067 96.982 102.6363 160.8347 98.9462 99.4622 103.231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 12 10 5 18 20 5 12 10 5 18 6 9 11 17 19 29 6 9 11 17 19 18 20 25 16 28 28 18 20 25 16 28 4 1 1 9 1 1 4 1 1 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.4906 163.6244 185.7254 167.7803 164.1232 165.8601 186.867 176.0525 183.1726 174.3991 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 6 6 1 1 17 17 16 16 10 10 8 8 14 14 13 13 15 15 9 13 12 12 6 6 7 7 9 9 21 21 23 23 24 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 18 18 18 18 20 20 20 20 22 22 22 25 5 5 5 5 5 5 16 16 16 16 18 18 18 18 10 10 16 16 25 25 25 25 20 20 20 20 15 15 16 16 28 28 28 28 28 28 28 28 24 26 26 26 6 17 6 17 6 17 8 15 8 15 7 19 7 19 11 14 15 17 26 27 26 27 21 29 21 29 16 16 8 17 29 30 29 30 19 30 19 30 26 25 25 22 -93.0299 19.5059 148.9661 -98.4981 26.263 138.7987 22.9453 -96.2077 144.5603 25.4073 -117.8437 -0.7272 126.4509 -116.4326 59.5562 -44.7725 106.3635 9.5933 7.6191 -95.742 102.4119 -0.9493 86.4201 -13.2182 -19.1409 -118.7791 61.1703 -41.4584 -101.8584 2.001 81.708 -22.3585 -152.1259 103.8076 16.2836 115.907 -88.8446 10.7789 96.5364 -29.7838 72.7013 -56.645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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:-.7821,-1.0739,.2596;-.3315,-.9567,-1.1183;-2.1913,-1.1478,.227;-.245,-2.2862,.7717;-.3617,.0718,1.0293;.487,-.0606,1.485;2.6083,-.1328,2.914;-.248,2.2021,-1.3315;2.7235,-.0969,-1.3023;-1.4373,1.3457,-2.5009;-2.2713,1.3853,-1.9874;2.9219,1.4705,-.3563;2.8383,1.1067,.5405;-1.1023,.4573,-2.3087;2.0781,1.9444,-.5021;.2455,2.336,-.4953;.0635,1.5019,-.013;2.3231,-.1176,1.9967;2.5181,-1.0198,1.6147;2.4853,-.9968,-1.614;1.5158,-.9851,-1.647;-1.9899,2.379,1.4228;-1.5705,1.5111,1.5697;-1.3287,2.821,.8668;-3.5528,1.1958,-.6427;-3.1876,1.7318,.0886;-3.3169,.2919,-.3816;2.5636,-2.429,.7233;2.6777,-2.0382,-.1758;1.6212,-2.6629,.7461; 0.000000 1.454420 0.000000 1.411507 2.303271 0.000000 1.421423 2.312440 2.319636 0.000000 1.442854 2.381371 2.340602 2.374923 0.000000 2.034457 2.872307 3.152413 2.449108 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3.076463 2.816230 3.050634 2.938427 1.873937 0.000000 2.724745 2.724467 3.487522 3.880834 1.819967 2.205522 4.208924 1.525121 3.360638 2.909746 3.059984 2.879045 2.856865 2.778615 2.119767 0.980558 0.000000 3.684358 4.177862 4.957132 3.577539 2.860115 1.906992 0.960717 4.802991 3.323234 6.042341 6.264210 2.901206 1.970970 5.531752 3.248961 4.067749 3.430338 0.000000 3.567971 3.948873 4.911239 3.154220 3.134906 2.249981 1.575750 5.168376 3.066391 6.178856 6.457366 3.201470 2.403844 5.539129 3.668887 4.569239 3.877244 0.998933 0.000000 3.767187 2.860352 5.028123 3.848178 4.029149 3.804357 4.611256 4.217077 0.981725 4.654057 5.332797 2.803578 3.031719 3.932921 3.170568 4.168392 3.830361 3.719668 3.228891 0.000000 2.987125 1.921655 4.156964 3.262396 3.435756 3.423788 4.766785 3.656370 1.538323 3.857760 4.480687 3.110179 3.303047 3.061511 3.195128 3.737620 3.311256 3.831529 3.412370 0.970141 0.000000 3.838547 4.509364 3.729451 5.023220 2.851125 3.477089 5.447608 3.263724 5.980987 4.094926 3.563158 5.302456 5.070351 4.290050 4.521367 2.945875 2.654673 5.016448 5.648948 6.375358 5.747225 0.000000 3.003419 3.853671 3.042768 4.100435 1.955700 2.590435 4.687387 3.262455 5.410368 4.076148 3.627697 4.887944 4.545283 4.046196 4.218045 2.870973 2.274824 4.242065 4.808717 5.733629 5.109132 0.975033 0.000000 3.979710 4.382509 4.111586 5.221819 2.918837 3.461531 5.330663 2.526593 5.444205 3.678293 3.331138 4.624617 4.517617 3.965111 3.774730 2.137476 2.110060 4.821615 5.487158 5.939400 5.375590 0.970428 1.506090 0.000000 3.693567 3.903319 2.846500 5.006641 3.773818 4.735504 7.237003 3.522618 6.441858 2.819692 1.867153 6.486787 6.500269 3.053780 5.682122 3.968486 3.683477 6.574024 6.845443 6.496832 5.608481 2.847598 2.987304 3.141119 0.000000 3.699723 4.103903 3.050263 5.026957 3.409723 4.320312 6.712117 3.298391 6.341914 3.149315 2.295525 6.131229 6.075064 3.423406 5.302982 3.534469 3.260855 6.117980 6.515786 6.521176 5.702261 1.906166 2.204031 2.290779 0.977469 0.000000 2.949889 3.318778 1.926178 4.172939 3.282083 4.251793 6.793327 3.737610 6.122522 3.022419 2.206225 6.349175 6.276984 2.940332 5.643666 4.108800 3.609352 6.134654 6.304984 6.069991 5.156231 3.061477 2.888653 3.450801 0.969980 1.520241 0.000000 3.639369 3.733760 4.949427 2.812672 3.860735 3.240702 3.173876 5.794359 3.093097 6.375775 6.728505 4.062004 3.551076 5.564406 4.567661 5.437240 4.716397 2.649878 1.668084 2.742243 2.966609 6.658874 5.773352 6.537072 7.239841 7.126843 6.573018 0.000000 3.617928 3.333651 4.966065 3.082437 3.891334 3.386538 3.630735 5.279747 2.244966 5.812870 6.284456 3.521852 3.229510 5.006501 4.040667 5.015100 4.403726 2.921346 2.066067 1.785986 2.150178 6.622215 5.804436 6.383603 7.035291 6.977447 6.434810 0.986964 0.000000 2.921892 3.193800 4.135234 1.904038 3.389813 2.933360 3.474935 5.610605 3.463428 5.997167 6.245908 4.471227 3.966543 5.146367 4.795152 5.331272 4.510883 2.921481 2.063620 3.015332 2.924508 6.238484 5.318610 6.228149 6.602162 6.547575 5.864094 0.971255 1.535003 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:-.2113,-1.3896,.0288;-.0547,-.8026,-1.2927;-1.4472,-2.0714,.0325;.8533,-2.3153,.2022;-.2063,-.3633,1.0429;.675,-.1972,1.4187;2.8106,.3834,2.7028;-1.3394,2.0342,-.7157;2.2938,1.3385,-1.3729;-2.2122,1.0024,-2.0154;-2.9023,.5613,-1.4768;1.9478,2.5979,-.0748;2.1546,2.0579,.7057;-1.5108,.336,-2.0633;.9717,2.6678,-.0658;-.8337,2.1964,.1081;-.5766,1.2884,.3741;2.4172,.4603,1.8298;2.9166,-.1614,1.2281;2.4143,.5125,-1.8895;1.5362,.1001,-1.8817;-2.579,.8469,2.0601;-1.8171,.2452,1.9703;-2.2525,1.6404,1.607;-3.7776,-.4499,-.1739;-3.5711,.0281,.6534;-3.1485,-1.188,-.1552;3.4223,-1.186,.0128;3.2311,-.6085,-.7644;2.6798,-1.8121,.0125; 0.6183629 0.3795231 0.3374988 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= 1.39D-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 8.33278898e-01 -3.15186551e-01 1.07519709e+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 -0.000333263 0.001527337 0.003543886 0.004661763 0.003332406 -0.010217141 -0.009442457 0.002047812 -0.001253416 0.006365947 -0.006819991 0.003650897 0.000607610 0.006247892 0.000896293 0.000574210 -0.000932809 0.000344483 0.001284111 0.000110996 0.003488519 -0.000437325 0.000686136 -0.001915998 0.000439690 0.002110516 -0.000597627 0.001113960 0.003198483 -0.001206865 -0.002756310 0.000152958 -0.000011717 0.002489232 -0.000827967 -0.002189390 -0.000193532 -0.001087435 0.004629741 0.001751144 -0.005371917 0.000750492 -0.002664086 0.002418293 -0.000121505 0.001201790 0.002566037 0.000477796 -0.001753338 -0.003689891 0.002273911 -0.001670229 0.003871084 -0.003325226 0.001286101 -0.002100790 0.000629321 0.002965802 -0.001555957 -0.000565269 -0.005928890 -0.000113591 -0.000218291 -0.003370987 0.001316124 -0.000221230 0.002744174 -0.004801276 0.001090657 0.003772602 0.002045307 -0.001667880 -0.000896952 0.002013471 -0.003131554 -0.000345387 0.001620357 0.002769422 0.001042100 -0.005472326 0.002136580 0.001993776 0.000150466 0.000948705 0.000733808 -0.000786727 -0.001313316 -0.005235064 -0.001854996 0.000325723 0.010217141 0.002963161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50380008009 -1012.50380060405 -0.000000523959 -1012.50380059073 0.000000013320 -1012.50380062015 -0.000000029425 -1012.50380062043 -0.000000000274 -1012.50380062039 0.000000000035 -1012.50380062 6 1.009388643591e+03 -4.592819912483e+03 1.483154810277e+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) PT27598.800S Tue Aug 1 18:50:11 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 1.156230 -0.548344 -0.449481 -0.464102 -1.021519 0.439369 0.279067 0.413550 0.388887 -0.683347 0.390711 -0.678880 0.310105 0.279487 0.382510 -0.825198 0.390561 -0.772867 0.408890 -0.659593 0.271632 -0.613284 0.322424 0.305299 -0.666305 0.364797 0.280060 -0.668472 0.383046 0.284765 -1.00000 -24.52899 -24.52866 -24.52527 -19.04105 -19.01649 -19.01084 -19.00529 -19.00468 -19.00445 -19.00296 -19.00252 -19.00188 -6.74040 -1.08064 -1.03943 -1.03616 -0.93230 -0.91063 -0.90698 -0.90030 -0.89649 -0.89392 -0.88637 -0.88451 -0.87971 -0.46407 -0.45524 -0.42777 -0.41997 -0.41807 -0.41671 -0.41292 -0.41085 -0.41000 -0.40107 -0.38290 -0.37915 -0.33621 -0.31844 -0.30984 -0.30607 -0.30166 -0.29939 -0.29293 -0.29005 -0.27987 -0.27855 -0.27502 -0.26320 -0.25987 -0.25339 -0.24321 -0.23397 -0.21915 -0.21152 -0.20705 -0.20506 -0.20200 -0.20108 -0.19589 -0.19310 0.09227 0.11891 0.13040 0.13440 0.15636 0.17803 0.18534 0.18741 0.19182 0.20862 0.22224 0.22628 0.23240 0.23601 0.24237 0.24667 0.25522 0.26067 0.26388 0.27597 0.27760 0.27953 0.28551 0.29161 0.29797 0.30091 0.30619 0.31009 0.31507 0.32523 0.32753 0.33143 0.33676 0.33902 0.34205 0.34705 0.35638 0.36016 0.36176 0.36559 0.36980 0.37446 0.37618 0.37894 0.38342 0.38754 0.39212 0.39815 0.40701 0.41111 0.42453 0.42715 0.43506 0.44083 0.45116 0.46444 0.47434 0.48691 0.50210 0.50857 0.52487 0.53123 0.55688 0.55922 0.56474 0.57415 0.58875 0.60394 0.61478 0.61890 0.62550 0.62736 0.63887 0.64306 0.64458 0.65172 0.66538 0.67713 0.68430 0.68894 0.70033 0.70355 0.71052 0.72349 0.73592 0.74209 0.74822 0.75644 0.76342 0.78054 0.80232 0.82146 0.85109 0.91516 1.04128 1.05929 1.06642 1.07356 1.08181 1.09515 1.10083 1.10941 1.11213 1.11972 1.12293 1.12916 1.13522 1.14462 1.15429 1.15729 1.16137 1.17303 1.18512 1.19121 1.19764 1.20253 1.21930 1.23028 1.24055 1.24217 1.27216 1.29444 1.31099 1.32682 1.35643 1.37738 1.39446 1.40314 1.41304 1.41742 1.43035 1.44560 1.44836 1.45985 1.46784 1.47438 1.47778 1.48579 1.50792 1.51232 1.51582 1.52506 1.53100 1.53194 1.54537 1.55529 1.56256 1.56934 1.57460 1.58984 1.59428 1.60567 1.61323 1.61886 1.62782 1.64461 1.65484 1.66966 1.68587 1.70075 1.71271 1.73254 1.73503 1.74292 1.75637 1.77259 1.80413 1.82834 1.83824 1.85685 1.86442 1.87152 1.88733 1.90068 1.90902 1.92425 1.94680 1.97604 2.10897 2.15021 2.18637 2.22929 2.25206 2.28163 2.28977 2.30106 2.31174 2.33051 2.34841 2.36238 2.37753 2.39489 2.40097 2.41382 2.44219 2.46390 2.49369 2.49386 2.51385 2.56036 2.60320 2.60710 2.69529 2.74177 2.75039 2.77439 2.78369 2.79531 2.80855 2.83960 2.85443 2.86431 2.86924 2.89157 2.90543 2.94020 2.94201 2.99186 3.16537 3.17020 3.20773 3.20937 3.22303 3.22855 3.23681 3.24352 3.24833 3.25204 3.26064 3.26619 3.27539 3.27758 3.28290 3.29550 3.30572 3.31077 3.35867 3.41942 3.44372 3.45445 3.46560 3.47093 3.47458 3.48356 3.50529 3.66640 3.76322 3.78860 3.81217 3.82216 3.84218 3.85822 3.86609 3.88781 3.91220 3.92669 3.94343 3.95008 3.96520 3.96905 3.99138 4.01490 4.01865 4.02551 4.03589 4.03744 4.03989 4.04515 4.04995 4.06298 4.07360 4.10054 4.21096 4.33758 4.34177 4.48033 4.76918 4.78723 5.11315 5.12921 5.14224 5.14567 5.15139 5.17512 5.18631 5.21605 5.26669 5.46166 5.48323 5.49563 5.51487 5.53146 5.54613 5.56243 5.57189 5.60675 5.72358 5.74458 5.75602 5.77412 5.78152 5.79413 5.80199 5.83201 5.84616 6.45226 6.45886 6.52310 6.54874 6.56894 6.59584 6.67101 6.75075 6.80568 14.67821 49.99976 50.01989 50.03185 50.03339 50.03983 50.04189 50.05274 50.06375 50.09240 66.95578 66.97562 66.98542 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 1.171861 -0.545104 -0.442971 -0.465993 -1.046279 0.448237 0.286380 0.391256 0.374344 -0.677703 0.375530 -0.679798 0.323829 0.285261 0.362525 -0.792831 0.394025 -0.763354 0.392845 -0.657551 0.276731 -0.624295 0.340008 0.296155 -0.654520 0.353454 0.276217 -0.647388 0.362296 0.286832 -1.00000 9.22709076e-01 -2.47813683e-01 1.22995092e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3453 -0.6299 3.1262 3.9586 -127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282 -17.1042 2.1685 14.9357 -1.4341 10.3017 2.8282 36.7691 -28.1390 28.6765 -19.8347 -0.7414 30.8016 37.0155 -19.4297 0.6947 4.1906 -3068.5077 -1293.7361 -881.2799 20.4958 95.2179 -63.3726 9.8828 120.7805 23.0337 -675.6953 -614.3159 -335.0429 20.0069 -2.2509 35.8893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5038006 9.61E-9 1.334E-5 -11.3110424,-0.2440025,11.555045,6.6681304,5.4542859,1.7475934 C01 [X(B1F3H17O9)] 0.6699673 -0.2981689 1.3739804 -0.000019048 0.000003453 0.000028866 0.000008683 0.000013943 -0.000029079 -0.000011638 0.000005431 -0.000007667 0.000011292 -0.000017586 0.000007813 0.000005612 -0.000006371 0.000009179 0.000001093 0.000004186 -0.000013831 0.000003918 -0.000017388 0.000007242 0.000007509 -0.000000675 0.000009751 -0.000001438 0.000017064 -0.000011107 -0.000005657 -0.000005098 -0.000009245 -0.000003315 0.000006562 0.000017493 -0.000018069 -0.000006614 0.000018733 0.000003774 0.000002265 0.000008285 0.000007800 -0.000001705 -0.000004032 0.000031116 -0.000002078 -0.000031287 -0.000021471 0.000012110 -0.000000420 0.000004210 -0.000006448 0.000010139 -0.000021552 0.000007771 -0.000031082 0.000018269 -0.000009700 0.000013928 0.000022631 -0.000009647 0.000017882 -0.000009749 0.000002531 0.000002154 -0.000007009 -0.000002654 0.000016638 -0.000011549 -0.000008878 -0.000010919 0.000006465 0.000013761 -0.000009071 0.000000934 -0.000016922 -0.000017379 0.000006105 0.000019072 0.000031720 0.000003144 -0.000004788 -0.000008037 -0.000014470 0.000027407 -0.000011728 0.000000090 -0.000007517 -0.000006343 0.000002318 -0.000011484 0.000001401 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:-.7821,-1.0739,.2596;-.3315,-.9567,-1.1183;-2.1913,-1.1478,.227;-.245,-2.2862,.7717;-.3617,.0718,1.0293;.487,-.0606,1.485;2.6083,-.1328,2.914;-.248,2.2021,-1.3315;2.7235,-.0969,-1.3023;-1.4373,1.3457,-2.5009;-2.2713,1.3853,-1.9874;2.9219,1.4705,-.3563;2.8383,1.1067,.5405;-1.1023,.4573,-2.3087;2.0781,1.9444,-.5021;.2455,2.336,-.4953;.0635,1.5019,-.013;2.3231,-.1176,1.9967;2.5181,-1.0198,1.6147;2.4853,-.9968,-1.614;1.5158,-.9851,-1.647;-1.9899,2.379,1.4228;-1.5705,1.5111,1.5697;-1.3287,2.821,.8668;-3.5528,1.1958,-.6427;-3.1876,1.7318,.0886;-3.3169,.2919,-.3816;2.5636,-2.429,.7233;2.6777,-2.0382,-.1758;1.6212,-2.6629,.7461; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF9 gas 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:-.7821,-1.0739,.2596;-.3315,-.9567,-1.1183;-2.1913,-1.1478,.227;-.245,-2.2862,.7717;-.3617,.0718,1.0293;.487,-.0606,1.485;2.6083,-.1328,2.914;-.248,2.2021,-1.3315;2.7235,-.0969,-1.3023;-1.4373,1.3457,-2.5009;-2.2713,1.3853,-1.9874;2.9219,1.4705,-.3563;2.8383,1.1067,.5405;-1.1023,.4573,-2.3087;2.0781,1.9444,-.5021;.2455,2.336,-.4953;.0635,1.5019,-.013;2.3231,-.1176,1.9967;2.5181,-1.0198,1.6147;2.4853,-.9968,-1.614;1.5158,-.9851,-1.647;-1.9899,2.379,1.4228;-1.5705,1.5111,1.5697;-1.3287,2.821,.8668;-3.5528,1.1958,-.6427;-3.1876,1.7318,.0886;-3.3169,.2919,-.3816;2.5636,-2.429,.7233;2.6777,-2.0382,-.1758;1.6212,-2.6629,.7461; Optimization acidity/ CONF9 gas 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/gas/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 17 18 18 10 16 12 20 11 14 25 13 15 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4544 1.4115 1.4214 1.4429 0.9723 1.82 1.907 0.9607 1.8749 0.9802 1.8415 0.9817 0.9802 0.9687 1.8672 0.9714 0.9787 1.8739 0.9806 0.9989 1.6681 0.9701 1.786 0.975 0.9704 1.9062 0.9775 0.97 0.987 0.9713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 10 8 8 11 9 9 13 12 8 8 15 6 6 7 9 9 21 23 23 24 11 11 26 22 19 19 29 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 3 4 5 4 5 5 6 17 17 16 11 14 14 13 15 15 16 15 17 17 7 19 19 21 29 29 24 26 26 26 27 27 25 29 30 30 106.9553 107.0395 110.5573 109.9315 110.1666 112.0214 113.3413 112.7401 99.8684 156.0429 101.2185 94.3487 103.1384 98.4103 104.045 104.1646 160.6977 117.4338 102.1257 90.3162 122.8528 96.449 107.0303 104.0205 104.6407 98.1681 101.4568 94.221 100.4728 103.1067 96.982 102.6363 160.8347 98.9462 99.4622 103.231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 12 10 5 18 20 5 12 10 5 18 20 6 9 11 17 19 29 6 9 11 17 19 29 18 20 25 16 28 28 18 20 25 16 28 28 4 1 1 9 1 1 4 1 1 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.4906 163.6244 185.7254 167.7803 164.1232 165.8601 186.867 176.0525 183.1726 174.3991 188.1456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 17 17 16 16 10 10 8 8 14 14 13 13 15 15 9 13 12 12 6 6 7 7 9 9 21 21 23 23 24 11 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 18 18 18 18 20 20 20 20 22 22 22 25 25 5 5 5 5 5 5 16 16 16 16 18 18 18 18 10 10 16 16 25 25 25 25 20 20 20 20 15 15 16 16 28 28 28 28 28 28 28 28 24 26 26 26 26 6 17 6 17 6 17 8 15 8 15 7 19 7 19 11 14 15 17 26 27 26 27 21 29 21 29 16 16 8 17 29 30 29 30 19 30 19 30 26 25 25 22 22 -93.0299 19.5059 148.9661 -98.4981 26.263 138.7987 22.9453 -96.2077 144.5603 25.4073 -117.8437 -0.7272 126.4509 -116.4326 59.5562 -44.7725 106.3635 9.5933 7.6191 -95.742 102.4119 -0.9493 86.4201 -13.2182 -19.1409 -118.7791 61.1703 -41.4584 -101.8584 2.001 81.708 -22.3585 -152.1259 103.8076 16.2836 115.907 -88.8446 10.7789 96.5364 -29.7838 72.7013 -56.645 43.731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00075 0.00129 0.00211 0.00321 0.00448 0.00498 0.00629 0.00653 0.00701 0.00811 0.00835 0.00922 0.00967 0.01048 0.01156 0.01230 0.01273 0.01336 0.01422 0.01506 0.01575 0.01617 0.01793 0.01946 0.02069 0.02132 0.02316 0.02371 0.02495 0.02539 0.02603 0.02849 0.02956 0.03049 0.03291 0.03483 0.03991 0.04879 0.04889 0.05468 0.06139 0.06481 0.06779 0.07196 0.07805 0.08232 0.08511 0.09788 0.10004 0.10490 0.11198 0.11721 0.13152 0.14632 0.17483 0.18571 0.20181 0.23108 0.27069 0.27360 0.34728 0.38759 0.40247 0.43990 0.46249 0.46397 0.46516 0.46658 0.47714 0.47989 0.48129 0.49080 0.49383 0.49790 0.49981 0.50220 0.50431 0.51096 0.54412 0.61164 0.75862 1.24954 2.31515 Angle between quadratic step and forces= 75.16 degrees. 1 2 3 0.00062199 0.00000211 0.00000000 0.00000224 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.74846 2.66736 2.68610 2.72660 1.83747 3.43924 3.60369 1.81549 3.54307 1.85225 3.47985 1.85519 1.85237 1.83053 3.52841 1.83566 1.84941 3.54123 1.85299 1.88771 3.15222 1.83330 3.37503 1.84255 1.83384 3.60213 1.84715 1.83300 1.86509 1.83541 1.86672 1.86819 1.92959 1.91867 1.92277 1.95514 1.97818 1.96769 1.74303 2.72346 1.76660 1.64670 1.80010 1.71758 1.81593 1.81801 2.80470 2.04961 1.78243 1.57631 2.14419 1.68335 1.86803 1.81550 1.82633 1.71336 1.77076 1.64447 1.75358 1.79955 1.69266 1.79134 2.80709 1.72694 1.73594 1.80172 3.20997 2.92326 2.85579 3.24152 2.92832 2.86449 2.89481 3.26144 3.07270 3.19697 3.04384 3.28376 -1.62368 0.34044 2.59995 -1.71912 0.45837 2.42249 0.40047 -1.67914 2.52305 0.44344 -2.05676 -0.01269 2.20698 -2.03213 1.03945 -0.78143 1.85639 0.16743 0.13298 -1.67101 1.78742 -0.01657 1.50831 -0.23070 -0.33407 -2.07309 1.06762 -0.72359 -1.77777 0.03492 1.42607 -0.39023 -2.65510 1.81179 0.28420 2.02296 -1.55063 0.18813 1.68488 -0.51983 1.26888 -0.98864 0.76325 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00001 0.00006 -0.00007 0.00002 0.00079 -0.00112 0.00003 0.00011 -0.00001 -0.00028 0.00002 0.00005 0.00000 -0.00075 0.00002 -0.00009 0.00189 -0.00002 0.00007 -0.00057 0.00004 -0.00076 0.00003 0.00002 -0.00028 0.00007 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00005 -0.00010 0.00003 -0.00100 0.00027 -0.00060 -0.00000 0.00010 0.00018 0.00016 0.00009 -0.00112 -0.00066 -0.00005 0.00009 -0.00084 0.00043 -0.00018 -0.00007 0.00052 -0.00022 0.00006 -0.00064 -0.00003 0.00053 -0.00039 0.00011 -0.00028 0.00001 0.00028 0.00015 -0.00026 -0.00034 0.00061 0.00020 -0.00022 0.00019 0.00077 0.00017 0.00041 -0.00058 0.00002 0.00033 0.00128 -0.00002 0.00131 0.00001 0.00124 -0.00006 0.00026 0.00090 -0.00043 0.00022 -0.00026 -0.00066 0.00001 -0.00039 -0.00042 -0.00045 0.00007 0.00018 -0.00007 -0.00020 -0.00006 -0.00018 -0.00059 -0.00039 -0.00072 -0.00052 0.00356 0.00330 -0.00311 -0.00321 0.00010 -0.00008 -0.00074 -0.00092 0.00009 0.00037 0.00014 0.00042 -0.00066 -0.00095 -0.00103 0.00155 0.00131 0.00020 0.00001 0.00006 -0.00007 0.00002 0.00079 -0.00112 0.00003 0.00011 -0.00001 -0.00028 0.00002 0.00005 0.00000 -0.00075 0.00002 -0.00009 0.00189 -0.00002 0.00007 -0.00057 0.00004 -0.00076 0.00003 0.00002 -0.00028 0.00007 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00005 -0.00010 0.00003 -0.00100 0.00027 -0.00060 -0.00000 0.00010 0.00018 0.00016 0.00009 -0.00112 -0.00066 -0.00005 0.00009 -0.00084 0.00043 -0.00018 -0.00007 0.00052 -0.00022 0.00006 -0.00064 -0.00003 0.00053 -0.00039 0.00011 -0.00028 0.00001 0.00028 0.00015 -0.00026 -0.00034 0.00061 0.00020 -0.00022 0.00019 0.00077 0.00017 0.00041 -0.00058 0.00002 0.00033 0.00128 -0.00002 0.00131 0.00001 0.00124 -0.00006 0.00026 0.00090 -0.00043 0.00022 -0.00026 -0.00066 0.00001 -0.00039 -0.00042 -0.00045 0.00007 0.00018 -0.00007 -0.00020 -0.00006 -0.00018 -0.00059 -0.00039 -0.00072 -0.00052 0.00356 0.00330 -0.00311 -0.00321 0.00010 -0.00008 -0.00074 -0.00092 0.00009 0.00037 0.00014 0.00042 -0.00066 -0.00095 -0.00103 0.00155 0.00131 2.74865 2.66737 2.68616 2.72653 1.83750 3.44003 3.60257 1.81552 3.54318 1.85223 3.47957 1.85521 1.85241 1.83053 3.52765 1.83568 1.84931 3.54312 1.85296 1.88778 3.15165 1.83334 3.37427 1.84257 1.83386 3.60185 1.84721 1.83301 1.86511 1.83539 1.86670 1.86815 1.92956 1.91868 1.92279 1.95520 1.97808 1.96771 1.74204 2.72373 1.76599 1.64669 1.80021 1.71776 1.81608 1.81811 2.80359 2.04894 1.78238 1.57641 2.14335 1.68378 1.86785 1.81543 1.82685 1.71313 1.77082 1.64383 1.75355 1.80008 1.69227 1.79145 2.80681 1.72695 1.73622 1.80187 3.20971 2.92292 2.85640 3.24172 2.92810 2.86468 2.89558 3.26162 3.07310 3.19639 3.04386 3.28409 -1.62240 0.34042 2.60126 -1.71911 0.45962 2.42244 0.40073 -1.67824 2.52263 0.44366 -2.05703 -0.01335 2.20699 -2.03252 1.03903 -0.78187 1.85646 0.16761 0.13290 -1.67121 1.78736 -0.01675 1.50773 -0.23109 -0.33479 -2.07361 1.07119 -0.72029 -1.78088 0.03171 1.42618 -0.39031 -2.65584 1.81086 0.28429 2.02333 -1.55049 0.18855 1.68422 -0.52078 1.26785 -0.98709 0.76456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.002499 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.362950e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1087.8078611481 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) -0.0352031534 0.000000 1.454420 0.000000 1.411507 2.303271 0.000000 1.421423 2.312440 2.319636 0.000000 1.442854 2.381371 2.340602 2.374923 0.000000 2.034457 2.872307 3.152413 2.449108 0.972349 0.000000 4.407523 5.057742 5.593406 4.167464 3.523501 2.558777 0.000000 3.680951 3.167136 4.174633 4.956719 3.181922 3.686802 5.624460 0.000000 3.960196 3.179042 5.253398 4.231644 3.870823 3.573818 4.217983 3.757118 0.000000 3.728799 2.904344 3.771930 5.032131 3.904053 4.644053 6.919050 1.874911 4.563931 0.000000 3.648873 3.162734 3.365481 5.019816 3.804209 4.664310 7.080858 2.278432 5.254904 0.980229 0.000000 4.535709 4.129967 5.774088 5.041284 3.828595 3.415124 3.655616 3.396210 1.841458 4.859711 5.443956 0.000000 4.235705 4.130036 5.520664 4.590450 3.398525 2.789829 2.687485 3.772191 2.204046 5.252376 5.707512 0.971390 0.000000 3.007195 2.002643 3.192492 4.213195 3.440793 4.145573 6.433736 2.174637 3.994577 0.968672 1.526708 4.586092 4.905897 0.000000 4.227376 3.821264 5.321704 4.991717 3.435736 3.240340 4.033050 2.482911 2.285490 4.087905 4.629859 0.978665 1.538393 3.948372 0.000000 3.640518 3.400450 4.312390 4.817773 2.796369 3.118206 4.827101 0.980166 3.565164 2.799076 3.076463 2.816230 3.050634 2.938427 1.873937 0.000000 2.724745 2.724467 3.487522 3.880834 1.819967 2.205522 4.208924 1.525121 3.360638 2.909746 3.059984 2.879045 2.856865 2.778615 2.119767 0.980558 0.000000 3.684358 4.177862 4.957132 3.577539 2.860115 1.906992 0.960717 4.802991 3.323234 6.042341 6.264210 2.901206 1.970970 5.531752 3.248961 4.067749 3.430338 0.000000 3.567971 3.948873 4.911239 3.154220 3.134906 2.249981 1.575750 5.168376 3.066391 6.178856 6.457366 3.201470 2.403844 5.539129 3.668887 4.569239 3.877244 0.998933 0.000000 3.767187 2.860352 5.028123 3.848178 4.029149 3.804357 4.611256 4.217077 0.981725 4.654057 5.332797 2.803578 3.031719 3.932921 3.170568 4.168392 3.830361 3.719668 3.228891 0.000000 2.987125 1.921655 4.156964 3.262396 3.435756 3.423788 4.766785 3.656370 1.538323 3.857760 4.480687 3.110179 3.303047 3.061511 3.195128 3.737620 3.311256 3.831529 3.412370 0.970141 0.000000 3.838547 4.509364 3.729451 5.023220 2.851125 3.477089 5.447608 3.263724 5.980987 4.094926 3.563158 5.302456 5.070351 4.290050 4.521367 2.945875 2.654673 5.016448 5.648948 6.375358 5.747225 0.000000 3.003419 3.853671 3.042768 4.100435 1.955700 2.590435 4.687387 3.262455 5.410368 4.076148 3.627697 4.887944 4.545283 4.046196 4.218045 2.870973 2.274824 4.242065 4.808717 5.733629 5.109132 0.975033 0.000000 3.979710 4.382509 4.111586 5.221819 2.918837 3.461531 5.330663 2.526593 5.444205 3.678293 3.331138 4.624617 4.517617 3.965111 3.774730 2.137476 2.110060 4.821615 5.487158 5.939400 5.375590 0.970428 1.506090 0.000000 3.693567 3.903319 2.846500 5.006641 3.773818 4.735504 7.237003 3.522618 6.441858 2.819692 1.867153 6.486787 6.500269 3.053780 5.682122 3.968486 3.683477 6.574024 6.845443 6.496832 5.608481 2.847598 2.987304 3.141119 0.000000 3.699723 4.103903 3.050263 5.026957 3.409723 4.320312 6.712117 3.298391 6.341914 3.149315 2.295525 6.131229 6.075064 3.423406 5.302982 3.534469 3.260855 6.117980 6.515786 6.521176 5.702261 1.906166 2.204031 2.290779 0.977469 0.000000 2.949889 3.318778 1.926178 4.172939 3.282083 4.251793 6.793327 3.737610 6.122522 3.022419 2.206225 6.349175 6.276984 2.940332 5.643666 4.108800 3.609352 6.134654 6.304984 6.069991 5.156231 3.061477 2.888653 3.450801 0.969980 1.520241 0.000000 3.639369 3.733760 4.949427 2.812672 3.860735 3.240702 3.173876 5.794359 3.093097 6.375775 6.728505 4.062004 3.551076 5.564406 4.567661 5.437240 4.716397 2.649878 1.668084 2.742243 2.966609 6.658874 5.773352 6.537072 7.239841 7.126843 6.573018 0.000000 3.617928 3.333651 4.966065 3.082437 3.891334 3.386538 3.630735 5.279747 2.244966 5.812870 6.284456 3.521852 3.229510 5.006501 4.040667 5.015100 4.403726 2.921346 2.066067 1.785986 2.150178 6.622215 5.804436 6.383603 7.035291 6.977447 6.434810 0.986964 0.000000 2.921892 3.193800 4.135234 1.904038 3.389813 2.933360 3.474935 5.610605 3.463428 5.997167 6.245908 4.471227 3.966543 5.146367 4.795152 5.331272 4.510883 2.921481 2.063620 3.015332 2.924508 6.238484 5.318610 6.228149 6.602162 6.547575 5.864094 0.971255 1.535003 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:-.2113,-1.3896,.0288;-.0547,-.8026,-1.2927;-1.4472,-2.0714,.0325;.8533,-2.3153,.2022;-.2063,-.3633,1.0429;.675,-.1972,1.4187;2.8106,.3834,2.7028;-1.3394,2.0342,-.7157;2.2938,1.3385,-1.3729;-2.2122,1.0024,-2.0154;-2.9023,.5613,-1.4768;1.9478,2.5979,-.0748;2.1546,2.0579,.7057;-1.5108,.336,-2.0633;.9717,2.6678,-.0658;-.8337,2.1964,.1081;-.5766,1.2884,.3741;2.4172,.4603,1.8298;2.9166,-.1614,1.2281;2.4143,.5125,-1.8895;1.5362,.1001,-1.8817;-2.579,.8469,2.0601;-1.8171,.2452,1.9703;-2.2525,1.6404,1.607;-3.7776,-.4499,-.1739;-3.5711,.0281,.6534;-3.1485,-1.188,-.1552;3.4223,-1.186,.0128;3.2311,-.6085,-.7644;2.6798,-1.8121,.0125; 0.6183629 0.3795231 0.3374988 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= 1.39D-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 -1012.50380062043 -1012.50380062 1 1.009388644017e+03 -4.592819902706e+03 1.483154800074e+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 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= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.94% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.74D+01 1.13D+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= 3.47D+00 2.47D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.56D-02 1.95D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.44D-04 1.19D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.84D-07 4.26D-05. 69 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.44D-10 1.95D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.28D-13 5.63D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.90D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 529 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.534 -0.079 93.044 0.913 0.635 93.164 115.989 -0.818 113.589 1.442 -0.015 113.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9204.800S Tue Aug 1 19:09:22 2023 -24.52899 -24.52866 -24.52527 -19.04105 -19.01649 -19.01084 -19.00529 -19.00468 -19.00445 -19.00296 -19.00252 -19.00188 -6.74040 -1.08064 -1.03943 -1.03616 -0.93230 -0.91063 -0.90698 -0.90030 -0.89649 -0.89392 -0.88637 -0.88451 -0.87971 -0.46407 -0.45524 -0.42777 -0.41997 -0.41807 -0.41671 -0.41292 -0.41085 -0.41000 -0.40107 -0.38290 -0.37915 -0.33621 -0.31844 -0.30984 -0.30607 -0.30166 -0.29939 -0.29293 -0.29006 -0.27987 -0.27855 -0.27502 -0.26320 -0.25987 -0.25339 -0.24321 -0.23397 -0.21915 -0.21152 -0.20705 -0.20506 -0.20200 -0.20108 -0.19589 -0.19310 0.09227 0.11891 0.13040 0.13440 0.15636 0.17803 0.18534 0.18741 0.19182 0.20862 0.22224 0.22628 0.23240 0.23601 0.24237 0.24667 0.25522 0.26067 0.26388 0.27597 0.27760 0.27953 0.28551 0.29161 0.29797 0.30091 0.30619 0.31009 0.31507 0.32523 0.32753 0.33143 0.33676 0.33902 0.34205 0.34705 0.35638 0.36016 0.36176 0.36559 0.36980 0.37446 0.37618 0.37894 0.38342 0.38754 0.39212 0.39815 0.40701 0.41111 0.42453 0.42715 0.43506 0.44083 0.45116 0.46444 0.47434 0.48691 0.50210 0.50857 0.52487 0.53123 0.55688 0.55922 0.56474 0.57415 0.58875 0.60394 0.61478 0.61890 0.62550 0.62736 0.63887 0.64306 0.64458 0.65172 0.66538 0.67713 0.68430 0.68894 0.70033 0.70355 0.71052 0.72349 0.73592 0.74209 0.74822 0.75644 0.76342 0.78054 0.80232 0.82146 0.85109 0.91516 1.04128 1.05929 1.06642 1.07356 1.08181 1.09515 1.10083 1.10941 1.11213 1.11972 1.12293 1.12916 1.13522 1.14462 1.15429 1.15729 1.16137 1.17303 1.18512 1.19121 1.19764 1.20253 1.21930 1.23028 1.24055 1.24217 1.27216 1.29444 1.31099 1.32682 1.35643 1.37738 1.39446 1.40314 1.41304 1.41742 1.43035 1.44560 1.44836 1.45985 1.46784 1.47438 1.47778 1.48579 1.50792 1.51232 1.51582 1.52506 1.53100 1.53194 1.54537 1.55529 1.56256 1.56934 1.57460 1.58984 1.59428 1.60567 1.61323 1.61886 1.62782 1.64461 1.65484 1.66966 1.68587 1.70075 1.71271 1.73254 1.73503 1.74292 1.75637 1.77259 1.80413 1.82834 1.83824 1.85685 1.86442 1.87152 1.88733 1.90068 1.90902 1.92425 1.94680 1.97604 2.10897 2.15021 2.18637 2.22929 2.25206 2.28163 2.28977 2.30106 2.31174 2.33051 2.34841 2.36238 2.37753 2.39489 2.40097 2.41382 2.44219 2.46390 2.49369 2.49386 2.51385 2.56036 2.60320 2.60710 2.69529 2.74177 2.75039 2.77439 2.78369 2.79531 2.80855 2.83960 2.85443 2.86431 2.86924 2.89157 2.90543 2.94020 2.94201 2.99186 3.16537 3.17020 3.20773 3.20937 3.22303 3.22855 3.23681 3.24352 3.24833 3.25204 3.26064 3.26619 3.27539 3.27758 3.28290 3.29550 3.30572 3.31077 3.35867 3.41942 3.44372 3.45445 3.46560 3.47093 3.47458 3.48356 3.50529 3.66640 3.76322 3.78860 3.81217 3.82216 3.84218 3.85822 3.86609 3.88781 3.91219 3.92669 3.94343 3.95008 3.96520 3.96905 3.99138 4.01490 4.01865 4.02551 4.03589 4.03744 4.03989 4.04515 4.04995 4.06298 4.07360 4.10054 4.21096 4.33758 4.34177 4.48033 4.76918 4.78723 5.11315 5.12921 5.14224 5.14567 5.15139 5.17512 5.18631 5.21605 5.26669 5.46166 5.48323 5.49563 5.51487 5.53146 5.54613 5.56243 5.57189 5.60675 5.72358 5.74458 5.75602 5.77412 5.78152 5.79413 5.80199 5.83202 5.84616 6.45226 6.45886 6.52310 6.54874 6.56894 6.59584 6.67101 6.75075 6.80568 14.67821 49.99976 50.01989 50.03185 50.03339 50.03983 50.04189 50.05274 50.06375 50.09240 66.95578 66.97562 66.98542 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 1.171860 -0.545104 -0.442971 -0.465993 -1.046279 0.448237 0.286380 0.391256 0.374344 -0.677703 0.375530 -0.679798 0.323829 0.285261 0.362525 -0.792831 0.394025 -0.763354 0.392845 -0.657551 0.276731 -0.624295 0.340008 0.296155 -0.654520 0.353454 0.276216 -0.647388 0.362296 0.286832 -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 1.171860 -0.545104 -0.442971 -0.465993 -0.598042 -0.016912 0.006557 -0.007550 -0.084129 -0.006476 0.011868 -0.024849 0.001740 -1.00000 9.22709528e-01 -2.47813657e-01 1.22995068e+00 1.02534061e+02 -7.93819019e-02 9.30443733e+01 9.13221574e-01 6.35383246e-01 9.31639397e+01 -5.1160 -0.7388 -0.0009 -0.0008 0.0005 2.4053 40.3371 49.3332 62.4646 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 40.3368 49.3271 62.4642 67.3020 74.7870 80.4425 87.0160 96.6945 106.5407 126.5069 136.9686 146.8927 149.9647 167.1391 173.1369 179.3675 196.3394 206.5339 213.7448 223.3919 231.8155 256.9171 262.3714 276.2635 299.0881 351.0907 369.9256 429.4020 455.1818 465.9171 476.7246 496.5770 499.7301 509.6842 519.4845 521.3718 535.4034 541.4632 580.1217 594.1140 639.1983 650.4023 678.0142 689.3856 709.4877 728.1498 740.5119 758.2363 779.5314 815.2622 837.2335 902.3338 941.3519 966.7030 983.8684 1019.6898 1067.4907 1085.6624 1264.4495 1660.6325 1697.6386 1706.3548 1709.4457 1715.1733 1722.7472 1734.9758 1741.6249 3143.6032 3398.4407 3474.7521 3492.8010 3503.7342 3550.6858 3574.8205 3581.4845 3635.4982 3661.4446 3705.8727 3717.2052 3732.4622 3737.4482 3742.9039 3768.3204 3890.8425 7.7790 6.8151 7.8420 9.1873 7.5731 9.3941 8.3055 7.9154 7.2443 6.8364 7.0228 5.8143 7.3365 5.6297 7.6043 6.7504 7.0209 7.1484 7.0957 7.3840 6.8484 5.7002 5.7351 1.3039 5.1049 12.6201 7.4145 1.0428 1.0887 1.2420 1.0690 5.4077 1.2926 1.7370 1.6643 1.6353 1.1759 1.2798 1.0737 1.0571 1.0703 1.0499 1.0593 1.0883 1.0826 1.1026 5.7655 1.0631 1.0850 1.0598 1.0589 1.4481 2.3800 1.0768 1.9753 1.4211 1.2752 4.6831 1.3140 1.0699 1.0728 1.0764 1.0752 1.0746 1.0714 1.0690 1.0689 1.0686 1.0638 1.0574 1.0698 1.0602 1.0703 1.0577 1.0609 1.0621 1.0606 1.0695 1.0653 1.0697 1.0679 1.0673 1.0672 1.0661 0.0075 0.0098 0.0180 0.0245 0.0250 0.0358 0.0371 0.0436 0.0484 0.0645 0.0776 0.0739 0.0972 0.0927 0.1343 0.1280 0.1595 0.1797 0.1910 0.2171 0.2168 0.2217 0.2326 0.0586 0.2691 0.9165 0.5978 0.1133 0.1329 0.1588 0.1431 0.7857 0.1902 0.2659 0.2646 0.2619 0.1986 0.2211 0.2129 0.2198 0.2576 0.2617 0.2869 0.3047 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#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF9 gas 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 1087.8078611481 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) -0.0352031534 0.000000 1.454420 0.000000 1.411507 2.303271 0.000000 1.421423 2.312440 2.319636 0.000000 1.442854 2.381371 2.340602 2.374923 0.000000 2.034457 2.872307 3.152413 2.449108 0.972349 0.000000 4.407523 5.057742 5.593406 4.167464 3.523501 2.558777 0.000000 3.680951 3.167136 4.174633 4.956719 3.181922 3.686802 5.624460 0.000000 3.960196 3.179042 5.253398 4.231644 3.870823 3.573818 4.217983 3.757118 0.000000 3.728799 2.904344 3.771930 5.032131 3.904053 4.644053 6.919050 1.874911 4.563931 0.000000 3.648873 3.162734 3.365481 5.019816 3.804209 4.664310 7.080858 2.278432 5.254904 0.980229 0.000000 4.535709 4.129967 5.774088 5.041284 3.828595 3.415124 3.655616 3.396210 1.841458 4.859711 5.443956 0.000000 4.235705 4.130036 5.520664 4.590450 3.398525 2.789829 2.687485 3.772191 2.204046 5.252376 5.707512 0.971390 0.000000 3.007195 2.002643 3.192492 4.213195 3.440793 4.145573 6.433736 2.174637 3.994577 0.968672 1.526708 4.586092 4.905897 0.000000 4.227376 3.821264 5.321704 4.991717 3.435736 3.240340 4.033050 2.482911 2.285490 4.087905 4.629859 0.978665 1.538393 3.948372 0.000000 3.640518 3.400450 4.312390 4.817773 2.796369 3.118206 4.827101 0.980166 3.565164 2.799076 3.076463 2.816230 3.050634 2.938427 1.873937 0.000000 2.724745 2.724467 3.487522 3.880834 1.819967 2.205522 4.208924 1.525121 3.360638 2.909746 3.059984 2.879045 2.856865 2.778615 2.119767 0.980558 0.000000 3.684358 4.177862 4.957132 3.577539 2.860115 1.906992 0.960717 4.802991 3.323234 6.042341 6.264210 2.901206 1.970970 5.531752 3.248961 4.067749 3.430338 0.000000 3.567971 3.948873 4.911239 3.154220 3.134906 2.249981 1.575750 5.168376 3.066391 6.178856 6.457366 3.201470 2.403844 5.539129 3.668887 4.569239 3.877244 0.998933 0.000000 3.767187 2.860352 5.028123 3.848178 4.029149 3.804357 4.611256 4.217077 0.981725 4.654057 5.332797 2.803578 3.031719 3.932921 3.170568 4.168392 3.830361 3.719668 3.228891 0.000000 2.987125 1.921655 4.156964 3.262396 3.435756 3.423788 4.766785 3.656370 1.538323 3.857760 4.480687 3.110179 3.303047 3.061511 3.195128 3.737620 3.311256 3.831529 3.412370 0.970141 0.000000 3.838547 4.509364 3.729451 5.023220 2.851125 3.477089 5.447608 3.263724 5.980987 4.094926 3.563158 5.302456 5.070351 4.290050 4.521367 2.945875 2.654673 5.016448 5.648948 6.375358 5.747225 0.000000 3.003419 3.853671 3.042768 4.100435 1.955700 2.590435 4.687387 3.262455 5.410368 4.076148 3.627697 4.887944 4.545283 4.046196 4.218045 2.870973 2.274824 4.242065 4.808717 5.733629 5.109132 0.975033 0.000000 3.979710 4.382509 4.111586 5.221819 2.918837 3.461531 5.330663 2.526593 5.444205 3.678293 3.331138 4.624617 4.517617 3.965111 3.774730 2.137476 2.110060 4.821615 5.487158 5.939400 5.375590 0.970428 1.506090 0.000000 3.693567 3.903319 2.846500 5.006641 3.773818 4.735504 7.237003 3.522618 6.441858 2.819692 1.867153 6.486787 6.500269 3.053780 5.682122 3.968486 3.683477 6.574024 6.845443 6.496832 5.608481 2.847598 2.987304 3.141119 0.000000 3.699723 4.103903 3.050263 5.026957 3.409723 4.320312 6.712117 3.298391 6.341914 3.149315 2.295525 6.131229 6.075064 3.423406 5.302982 3.534469 3.260855 6.117980 6.515786 6.521176 5.702261 1.906166 2.204031 2.290779 0.977469 0.000000 2.949889 3.318778 1.926178 4.172939 3.282083 4.251793 6.793327 3.737610 6.122522 3.022419 2.206225 6.349175 6.276984 2.940332 5.643666 4.108800 3.609352 6.134654 6.304984 6.069991 5.156231 3.061477 2.888653 3.450801 0.969980 1.520241 0.000000 3.639369 3.733760 4.949427 2.812672 3.860735 3.240702 3.173876 5.794359 3.093097 6.375775 6.728505 4.062004 3.551076 5.564406 4.567661 5.437240 4.716397 2.649878 1.668084 2.742243 2.966609 6.658874 5.773352 6.537072 7.239841 7.126843 6.573018 0.000000 3.617928 3.333651 4.966065 3.082437 3.891334 3.386538 3.630735 5.279747 2.244966 5.812870 6.284456 3.521852 3.229510 5.006501 4.040667 5.015100 4.403726 2.921346 2.066067 1.785986 2.150178 6.622215 5.804436 6.383603 7.035291 6.977447 6.434810 0.986964 0.000000 2.921892 3.193800 4.135234 1.904038 3.389813 2.933360 3.474935 5.610605 3.463428 5.997167 6.245908 4.471227 3.966543 5.146367 4.795152 5.331272 4.510883 2.921481 2.063620 3.015332 2.924508 6.238484 5.318610 6.228149 6.602162 6.547575 5.864094 0.971255 1.535003 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:-.2113,-1.3896,.0288;-.0547,-.8026,-1.2927;-1.4472,-2.0714,.0325;.8533,-2.3153,.2022;-.2063,-.3633,1.0429;.675,-.1972,1.4187;2.8106,.3834,2.7028;-1.3394,2.0342,-.7157;2.2938,1.3385,-1.3729;-2.2122,1.0024,-2.0154;-2.9023,.5613,-1.4768;1.9478,2.5979,-.0748;2.1546,2.0579,.7057;-1.5108,.336,-2.0633;.9717,2.6678,-.0658;-.8337,2.1964,.1081;-.5766,1.2884,.3741;2.4172,.4603,1.8298;2.9166,-.1614,1.2281;2.4143,.5125,-1.8895;1.5362,.1001,-1.8817;-2.579,.8469,2.0601;-1.8171,.2452,1.9703;-2.2525,1.6404,1.607;-3.7776,-.4499,-.1739;-3.5711,.0281,.6534;-3.1485,-1.188,-.1552;3.4223,-1.186,.0128;3.2311,-.6085,-.7644;2.6798,-1.8121,.0125; 0.6183629 0.3795231 0.3374988 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= 1.39D-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 -1012.50380062042 -1012.50380062 1 1.009388643904e+03 -4.592819903279e+03 1.483154800760e+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. 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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 1.171861 -0.545104 -0.442971 -0.465993 -1.046279 0.448237 0.286380 0.391256 0.374344 -0.677703 0.375530 -0.679798 0.323829 0.285261 0.362525 -0.792831 0.394025 -0.763354 0.392845 -0.657551 0.276731 -0.624295 0.340008 0.296155 -0.654520 0.353454 0.276217 -0.647388 0.362296 0.286832 -1.00000 2.3453 -0.6299 3.1262 3.9586 -127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282 -17.1042 2.1685 14.9357 -1.4341 10.3017 2.8282 36.7691 -28.1390 28.6765 -19.8347 -0.7414 30.8016 37.0155 -19.4297 0.6947 4.1906 -3068.5078 -1293.7361 -881.2799 20.4958 95.2179 -63.3726 9.8828 120.7805 23.0337 -675.6953 -614.3159 -335.0429 20.0069 -2.2509 35.8893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5038006 RMSD=2.573e-09 Dipole=0.6699674,-0.2981691,1.3739804 Quadrupole=-11.3110449,-0.2440011,11.555046,6.6681309,5.4542837,1.7475945 PG=C01 [X(B1F3H17O9)] 0 -0.7820795113 -1.0739317689 0.2595589354 0 -0.3315153632 -0.9567151117 -1.1183342196 0 -2.1912731452 -1.1478371633 0.2269648161 0 -0.2449916162 -2.2862365695 0.7717090114 0 -0.361728275 0.071791526 1.0292665207 0 0.4869708891 -0.06056002 1.4849583446 0 2.6083102121 -0.1328221401 2.9139577918 0 -0.2479844456 2.2021331167 -1.3315240343 0 2.7234991856 -0.096859879 -1.3022984699 0 -1.4372549071 1.3456907423 -2.5008970568 0 -2.2712931874 1.3852599998 -1.9874146928 0 2.9218574033 1.4705215252 -0.3562875739 0 2.8382698905 1.1067387944 0.5405250201 0 -1.1022932747 0.4573297528 -2.3086944809 0 2.0780639934 1.9443657993 -0.5021252644 0 0.2455190921 2.3359932369 -0.4953055836 0 0.0635294949 1.501901359 -0.0129532952 0 2.3231412189 -0.1176056928 1.9966657337 0 2.5180925043 -1.0197956193 1.6146782722 0 2.4852840238 -0.9968051285 -1.6139640184 0 1.5157749685 -0.9851356586 -1.6469816465 0 -1.9899314452 2.3789556719 1.4227909736 0 -1.5704539846 1.5111184763 1.5697144704 0 -1.3287062418 2.8210047365 0.8668185759 0 -3.552775077 1.1957699941 -0.6427369077 0 -3.1876280283 1.7317856936 0.0885636413 0 -3.3169055362 0.2918689359 -0.3816065518 0 2.5636381884 -2.4289821011 0.7232625619 0 2.6776861233 -2.0382194856 -0.1758455462 0 1.6212455246 -2.6628849159 0.746087815 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 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:-.7821,-1.0739,.2596;-.3315,-.9567,-1.1183;-2.1913,-1.1478,.227;-.245,-2.2862,.7717;-.3617,.0718,1.0293;.487,-.0606,1.485;2.6083,-.1328,2.914;-.248,2.2021,-1.3315;2.7235,-.0969,-1.3023;-1.4373,1.3457,-2.5009;-2.2713,1.3853,-1.9874;2.9219,1.4705,-.3563;2.8383,1.1067,.5405;-1.1023,.4573,-2.3087;2.0781,1.9444,-.5021;.2455,2.336,-.4953;.0635,1.5019,-.013;2.3231,-.1176,1.9967;2.5181,-1.0198,1.6147;2.4853,-.9968,-1.614;1.5158,-.9851,-1.647;-1.9899,2.379,1.4228;-1.5705,1.5111,1.5697;-1.3287,2.821,.8668;-3.5528,1.1958,-.6427;-3.1876,1.7318,.0886;-3.3169,.2919,-.3816;2.5636,-2.429,.7233;2.6777,-2.0382,-.1758;1.6212,-2.6629,.7461; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 gas 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 1087.8078611481 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) -0.0352031534 0.000000 1.454420 0.000000 1.411507 2.303271 0.000000 1.421423 2.312440 2.319636 0.000000 1.442854 2.381371 2.340602 2.374923 0.000000 2.034457 2.872307 3.152413 2.449108 0.972349 0.000000 4.407523 5.057742 5.593406 4.167464 3.523501 2.558777 0.000000 3.680951 3.167136 4.174633 4.956719 3.181922 3.686802 5.624460 0.000000 3.960196 3.179042 5.253398 4.231644 3.870823 3.573818 4.217983 3.757118 0.000000 3.728799 2.904344 3.771930 5.032131 3.904053 4.644053 6.919050 1.874911 4.563931 0.000000 3.648873 3.162734 3.365481 5.019816 3.804209 4.664310 7.080858 2.278432 5.254904 0.980229 0.000000 4.535709 4.129967 5.774088 5.041284 3.828595 3.415124 3.655616 3.396210 1.841458 4.859711 5.443956 0.000000 4.235705 4.130036 5.520664 4.590450 3.398525 2.789829 2.687485 3.772191 2.204046 5.252376 5.707512 0.971390 0.000000 3.007195 2.002643 3.192492 4.213195 3.440793 4.145573 6.433736 2.174637 3.994577 0.968672 1.526708 4.586092 4.905897 0.000000 4.227376 3.821264 5.321704 4.991717 3.435736 3.240340 4.033050 2.482911 2.285490 4.087905 4.629859 0.978665 1.538393 3.948372 0.000000 3.640518 3.400450 4.312390 4.817773 2.796369 3.118206 4.827101 0.980166 3.565164 2.799076 3.076463 2.816230 3.050634 2.938427 1.873937 0.000000 2.724745 2.724467 3.487522 3.880834 1.819967 2.205522 4.208924 1.525121 3.360638 2.909746 3.059984 2.879045 2.856865 2.778615 2.119767 0.980558 0.000000 3.684358 4.177862 4.957132 3.577539 2.860115 1.906992 0.960717 4.802991 3.323234 6.042341 6.264210 2.901206 1.970970 5.531752 3.248961 4.067749 3.430338 0.000000 3.567971 3.948873 4.911239 3.154220 3.134906 2.249981 1.575750 5.168376 3.066391 6.178856 6.457366 3.201470 2.403844 5.539129 3.668887 4.569239 3.877244 0.998933 0.000000 3.767187 2.860352 5.028123 3.848178 4.029149 3.804357 4.611256 4.217077 0.981725 4.654057 5.332797 2.803578 3.031719 3.932921 3.170568 4.168392 3.830361 3.719668 3.228891 0.000000 2.987125 1.921655 4.156964 3.262396 3.435756 3.423788 4.766785 3.656370 1.538323 3.857760 4.480687 3.110179 3.303047 3.061511 3.195128 3.737620 3.311256 3.831529 3.412370 0.970141 0.000000 3.838547 4.509364 3.729451 5.023220 2.851125 3.477089 5.447608 3.263724 5.980987 4.094926 3.563158 5.302456 5.070351 4.290050 4.521367 2.945875 2.654673 5.016448 5.648948 6.375358 5.747225 0.000000 3.003419 3.853671 3.042768 4.100435 1.955700 2.590435 4.687387 3.262455 5.410368 4.076148 3.627697 4.887944 4.545283 4.046196 4.218045 2.870973 2.274824 4.242065 4.808717 5.733629 5.109132 0.975033 0.000000 3.979710 4.382509 4.111586 5.221819 2.918837 3.461531 5.330663 2.526593 5.444205 3.678293 3.331138 4.624617 4.517617 3.965111 3.774730 2.137476 2.110060 4.821615 5.487158 5.939400 5.375590 0.970428 1.506090 0.000000 3.693567 3.903319 2.846500 5.006641 3.773818 4.735504 7.237003 3.522618 6.441858 2.819692 1.867153 6.486787 6.500269 3.053780 5.682122 3.968486 3.683477 6.574024 6.845443 6.496832 5.608481 2.847598 2.987304 3.141119 0.000000 3.699723 4.103903 3.050263 5.026957 3.409723 4.320312 6.712117 3.298391 6.341914 3.149315 2.295525 6.131229 6.075064 3.423406 5.302982 3.534469 3.260855 6.117980 6.515786 6.521176 5.702261 1.906166 2.204031 2.290779 0.977469 0.000000 2.949889 3.318778 1.926178 4.172939 3.282083 4.251793 6.793327 3.737610 6.122522 3.022419 2.206225 6.349175 6.276984 2.940332 5.643666 4.108800 3.609352 6.134654 6.304984 6.069991 5.156231 3.061477 2.888653 3.450801 0.969980 1.520241 0.000000 3.639369 3.733760 4.949427 2.812672 3.860735 3.240702 3.173876 5.794359 3.093097 6.375775 6.728505 4.062004 3.551076 5.564406 4.567661 5.437240 4.716397 2.649878 1.668084 2.742243 2.966609 6.658874 5.773352 6.537072 7.239841 7.126843 6.573018 0.000000 3.617928 3.333651 4.966065 3.082437 3.891334 3.386538 3.630735 5.279747 2.244966 5.812870 6.284456 3.521852 3.229510 5.006501 4.040667 5.015100 4.403726 2.921346 2.066067 1.785986 2.150178 6.622215 5.804436 6.383603 7.035291 6.977447 6.434810 0.986964 0.000000 2.921892 3.193800 4.135234 1.904038 3.389813 2.933360 3.474935 5.610605 3.463428 5.997167 6.245908 4.471227 3.966543 5.146367 4.795152 5.331272 4.510883 2.921481 2.063620 3.015332 2.924508 6.238484 5.318610 6.228149 6.602162 6.547575 5.864094 0.971255 1.535003 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:-.2113,-1.3896,.0288;-.0547,-.8026,-1.2927;-1.4472,-2.0714,.0325;.8533,-2.3153,.2022;-.2063,-.3633,1.0429;.675,-.1972,1.4187;2.8106,.3834,2.7028;-1.3394,2.0342,-.7157;2.2938,1.3385,-1.3729;-2.2122,1.0024,-2.0154;-2.9023,.5613,-1.4768;1.9478,2.5979,-.0748;2.1546,2.0579,.7057;-1.5108,.336,-2.0633;.9717,2.6678,-.0658;-.8337,2.1964,.1081;-.5766,1.2884,.3741;2.4172,.4603,1.8298;2.9166,-.1614,1.2281;2.4143,.5125,-1.8895;1.5362,.1001,-1.8817;-2.579,.8469,2.0601;-1.8171,.2452,1.9703;-2.2525,1.6404,1.607;-3.7776,-.4499,-.1739;-3.5711,.0281,.6534;-3.1485,-1.188,-.1552;3.4223,-1.186,.0128;3.2311,-.6085,-.7644;2.6798,-1.8121,.0125; 0.6183629 0.3795231 0.3374988 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= 1.39D-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 -1012.50380062042 -1012.50380062 1 1.009388643904e+03 -4.592819903279e+03 1.483154800760e+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. PT3976.700S Tue Aug 1 19:19:01 2023 -24.52899 -24.52866 -24.52527 -19.04105 -19.01649 -19.01084 -19.00529 -19.00468 -19.00445 -19.00296 -19.00252 -19.00188 -6.74040 -1.08064 -1.03943 -1.03616 -0.93230 -0.91063 -0.90698 -0.90030 -0.89649 -0.89392 -0.88637 -0.88451 -0.87971 -0.46407 -0.45524 -0.42777 -0.41997 -0.41807 -0.41671 -0.41292 -0.41085 -0.41000 -0.40107 -0.38290 -0.37915 -0.33621 -0.31844 -0.30984 -0.30607 -0.30166 -0.29939 -0.29293 -0.29005 -0.27987 -0.27855 -0.27502 -0.26320 -0.25987 -0.25339 -0.24321 -0.23397 -0.21915 -0.21152 -0.20705 -0.20506 -0.20200 -0.20108 -0.19589 -0.19310 0.09227 0.11891 0.13040 0.13440 0.15636 0.17803 0.18534 0.18741 0.19182 0.20862 0.22224 0.22628 0.23240 0.23601 0.24237 0.24667 0.25522 0.26067 0.26388 0.27597 0.27760 0.27953 0.28551 0.29161 0.29797 0.30091 0.30619 0.31009 0.31507 0.32523 0.32753 0.33143 0.33676 0.33902 0.34205 0.34705 0.35638 0.36016 0.36176 0.36559 0.36980 0.37446 0.37618 0.37894 0.38342 0.38754 0.39212 0.39815 0.40701 0.41111 0.42453 0.42715 0.43506 0.44083 0.45116 0.46444 0.47434 0.48691 0.50210 0.50857 0.52487 0.53123 0.55688 0.55922 0.56474 0.57415 0.58875 0.60394 0.61478 0.61890 0.62550 0.62736 0.63887 0.64306 0.64458 0.65172 0.66538 0.67713 0.68430 0.68894 0.70033 0.70355 0.71052 0.72349 0.73592 0.74209 0.74822 0.75644 0.76342 0.78054 0.80232 0.82146 0.85109 0.91516 1.04128 1.05929 1.06642 1.07356 1.08181 1.09515 1.10083 1.10941 1.11213 1.11972 1.12293 1.12916 1.13522 1.14462 1.15429 1.15729 1.16137 1.17303 1.18512 1.19121 1.19764 1.20253 1.21930 1.23028 1.24055 1.24217 1.27216 1.29444 1.31099 1.32682 1.35643 1.37738 1.39446 1.40314 1.41304 1.41742 1.43035 1.44560 1.44836 1.45985 1.46784 1.47438 1.47778 1.48579 1.50792 1.51232 1.51582 1.52506 1.53100 1.53194 1.54537 1.55529 1.56256 1.56934 1.57460 1.58984 1.59428 1.60567 1.61323 1.61886 1.62782 1.64461 1.65484 1.66966 1.68587 1.70075 1.71271 1.73254 1.73503 1.74292 1.75637 1.77259 1.80413 1.82834 1.83824 1.85685 1.86442 1.87152 1.88733 1.90068 1.90902 1.92425 1.94680 1.97604 2.10897 2.15021 2.18637 2.22929 2.25206 2.28163 2.28977 2.30106 2.31174 2.33051 2.34841 2.36238 2.37753 2.39489 2.40097 2.41382 2.44219 2.46390 2.49369 2.49386 2.51385 2.56036 2.60320 2.60710 2.69529 2.74177 2.75039 2.77439 2.78369 2.79531 2.80855 2.83960 2.85443 2.86431 2.86924 2.89157 2.90543 2.94020 2.94201 2.99186 3.16537 3.17020 3.20773 3.20937 3.22303 3.22855 3.23681 3.24352 3.24833 3.25204 3.26064 3.26619 3.27539 3.27758 3.28290 3.29550 3.30572 3.31077 3.35867 3.41942 3.44372 3.45445 3.46560 3.47093 3.47458 3.48356 3.50529 3.66640 3.76322 3.78860 3.81217 3.82216 3.84218 3.85822 3.86609 3.88781 3.91220 3.92669 3.94343 3.95008 3.96520 3.96905 3.99138 4.01490 4.01865 4.02551 4.03589 4.03744 4.03989 4.04515 4.04995 4.06298 4.07360 4.10054 4.21096 4.33758 4.34177 4.48033 4.76918 4.78723 5.11315 5.12921 5.14224 5.14567 5.15139 5.17512 5.18631 5.21605 5.26669 5.46166 5.48323 5.49563 5.51487 5.53146 5.54613 5.56243 5.57189 5.60675 5.72358 5.74458 5.75602 5.77412 5.78152 5.79413 5.80199 5.83201 5.84616 6.45226 6.45886 6.52311 6.54874 6.56894 6.59584 6.67101 6.75075 6.80568 14.67821 49.99976 50.01989 50.03185 50.03339 50.03983 50.04189 50.05274 50.06375 50.09240 66.95578 66.97562 66.98542 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 1.171861 -0.545104 -0.442971 -0.465993 -1.046279 0.448237 0.286380 0.391256 0.374344 -0.677703 0.375530 -0.679798 0.323829 0.285261 0.362525 -0.792831 0.394025 -0.763354 0.392845 -0.657551 0.276731 -0.624295 0.340008 0.296155 -0.654520 0.353454 0.276217 -0.647388 0.362296 0.286832 -1.00000 2.3453 -0.6299 3.1262 3.9586 -127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282 -17.1042 2.1685 14.9357 -1.4341 10.3017 2.8282 36.7691 -28.1390 28.6765 -19.8347 -0.7414 30.8016 37.0155 -19.4297 0.6947 4.1906 -3068.5078 -1293.7361 -881.2799 20.4958 95.2179 -63.3726 9.8828 120.7805 23.0337 -675.6953 -614.3159 -335.0429 20.0069 -2.2509 35.8893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5038006 RMSD=2.573e-09 Dipole=0.6699674,-0.2981691,1.3739804 Quadrupole=-11.3110449,-0.2440011,11.555046,6.6681309,5.4542837,1.7475945 PG=C01 [X(B1F3H17O9)] 0 -0.7820795113 -1.0739317689 0.2595589354 0 -0.3315153632 -0.9567151117 -1.1183342196 0 -2.1912731452 -1.1478371633 0.2269648161 0 -0.2449916162 -2.2862365695 0.7717090114 0 -0.361728275 0.071791526 1.0292665207 0 0.4869708891 -0.06056002 1.4849583446 0 2.6083102121 -0.1328221401 2.9139577918 0 -0.2479844456 2.2021331167 -1.3315240343 0 2.7234991856 -0.096859879 -1.3022984699 0 -1.4372549071 1.3456907423 -2.5008970568 0 -2.2712931874 1.3852599998 -1.9874146928 0 2.9218574033 1.4705215252 -0.3562875739 0 2.8382698905 1.1067387944 0.5405250201 0 -1.1022932747 0.4573297528 -2.3086944809 0 2.0780639934 1.9443657993 -0.5021252644 0 0.2455190921 2.3359932369 -0.4953055836 0 0.0635294949 1.501901359 -0.0129532952 0 2.3231412189 -0.1176056928 1.9966657337 0 2.5180925043 -1.0197956193 1.6146782722 0 2.4852840238 -0.9968051285 -1.6139640184 0 1.5157749685 -0.9851356586 -1.6469816465 0 -1.9899314452 2.3789556719 1.4227909736 0 -1.5704539846 1.5111184763 1.5697144704 0 -1.3287062418 2.8210047365 0.8668185759 0 -3.552775077 1.1957699941 -0.6427369077 0 -3.1876280283 1.7317856936 0.0885636413 0 -3.3169055362 0.2918689359 -0.3816065518 0 2.5636381884 -2.4289821011 0.7232625619 0 2.6776861233 -2.0382194856 -0.1758455462 0 1.6212455246 -2.6628849159 0.746087815 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 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:-.7821,-1.0739,.2596;-.3315,-.9567,-1.1183;-2.1913,-1.1478,.227;-.245,-2.2862,.7717;-.3617,.0718,1.0293;.487,-.0606,1.485;2.6083,-.1328,2.914;-.248,2.2021,-1.3315;2.7235,-.0969,-1.3023;-1.4373,1.3457,-2.5009;-2.2713,1.3853,-1.9874;2.9219,1.4705,-.3563;2.8383,1.1067,.5405;-1.1023,.4573,-2.3087;2.0781,1.9444,-.5021;.2455,2.336,-.4953;.0635,1.5019,-.013;2.3231,-.1176,1.9967;2.5181,-1.0198,1.6147;2.4853,-.9968,-1.614;1.5158,-.9851,-1.647;-1.9899,2.379,1.4228;-1.5705,1.5111,1.5697;-1.3287,2.821,.8668;-3.5528,1.1958,-.6427;-3.1876,1.7318,.0886;-3.3169,.2919,-.3816;2.5636,-2.429,.7233;2.6777,-2.0382,-.1758;1.6212,-2.6629,.7461; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF9 gas 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 1087.8078611481 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) -0.0352031534 0.000000 1.454420 0.000000 1.411507 2.303271 0.000000 1.421423 2.312440 2.319636 0.000000 1.442854 2.381371 2.340602 2.374923 0.000000 2.034457 2.872307 3.152413 2.449108 0.972349 0.000000 4.407523 5.057742 5.593406 4.167464 3.523501 2.558777 0.000000 3.680951 3.167136 4.174633 4.956719 3.181922 3.686802 5.624460 0.000000 3.960196 3.179042 5.253398 4.231644 3.870823 3.573818 4.217983 3.757118 0.000000 3.728799 2.904344 3.771930 5.032131 3.904053 4.644053 6.919050 1.874911 4.563931 0.000000 3.648873 3.162734 3.365481 5.019816 3.804209 4.664310 7.080858 2.278432 5.254904 0.980229 0.000000 4.535709 4.129967 5.774088 5.041284 3.828595 3.415124 3.655616 3.396210 1.841458 4.859711 5.443956 0.000000 4.235705 4.130036 5.520664 4.590450 3.398525 2.789829 2.687485 3.772191 2.204046 5.252376 5.707512 0.971390 0.000000 3.007195 2.002643 3.192492 4.213195 3.440793 4.145573 6.433736 2.174637 3.994577 0.968672 1.526708 4.586092 4.905897 0.000000 4.227376 3.821264 5.321704 4.991717 3.435736 3.240340 4.033050 2.482911 2.285490 4.087905 4.629859 0.978665 1.538393 3.948372 0.000000 3.640518 3.400450 4.312390 4.817773 2.796369 3.118206 4.827101 0.980166 3.565164 2.799076 3.076463 2.816230 3.050634 2.938427 1.873937 0.000000 2.724745 2.724467 3.487522 3.880834 1.819967 2.205522 4.208924 1.525121 3.360638 2.909746 3.059984 2.879045 2.856865 2.778615 2.119767 0.980558 0.000000 3.684358 4.177862 4.957132 3.577539 2.860115 1.906992 0.960717 4.802991 3.323234 6.042341 6.264210 2.901206 1.970970 5.531752 3.248961 4.067749 3.430338 0.000000 3.567971 3.948873 4.911239 3.154220 3.134906 2.249981 1.575750 5.168376 3.066391 6.178856 6.457366 3.201470 2.403844 5.539129 3.668887 4.569239 3.877244 0.998933 0.000000 3.767187 2.860352 5.028123 3.848178 4.029149 3.804357 4.611256 4.217077 0.981725 4.654057 5.332797 2.803578 3.031719 3.932921 3.170568 4.168392 3.830361 3.719668 3.228891 0.000000 2.987125 1.921655 4.156964 3.262396 3.435756 3.423788 4.766785 3.656370 1.538323 3.857760 4.480687 3.110179 3.303047 3.061511 3.195128 3.737620 3.311256 3.831529 3.412370 0.970141 0.000000 3.838547 4.509364 3.729451 5.023220 2.851125 3.477089 5.447608 3.263724 5.980987 4.094926 3.563158 5.302456 5.070351 4.290050 4.521367 2.945875 2.654673 5.016448 5.648948 6.375358 5.747225 0.000000 3.003419 3.853671 3.042768 4.100435 1.955700 2.590435 4.687387 3.262455 5.410368 4.076148 3.627697 4.887944 4.545283 4.046196 4.218045 2.870973 2.274824 4.242065 4.808717 5.733629 5.109132 0.975033 0.000000 3.979710 4.382509 4.111586 5.221819 2.918837 3.461531 5.330663 2.526593 5.444205 3.678293 3.331138 4.624617 4.517617 3.965111 3.774730 2.137476 2.110060 4.821615 5.487158 5.939400 5.375590 0.970428 1.506090 0.000000 3.693567 3.903319 2.846500 5.006641 3.773818 4.735504 7.237003 3.522618 6.441858 2.819692 1.867153 6.486787 6.500269 3.053780 5.682122 3.968486 3.683477 6.574024 6.845443 6.496832 5.608481 2.847598 2.987304 3.141119 0.000000 3.699723 4.103903 3.050263 5.026957 3.409723 4.320312 6.712117 3.298391 6.341914 3.149315 2.295525 6.131229 6.075064 3.423406 5.302982 3.534469 3.260855 6.117980 6.515786 6.521176 5.702261 1.906166 2.204031 2.290779 0.977469 0.000000 2.949889 3.318778 1.926178 4.172939 3.282083 4.251793 6.793327 3.737610 6.122522 3.022419 2.206225 6.349175 6.276984 2.940332 5.643666 4.108800 3.609352 6.134654 6.304984 6.069991 5.156231 3.061477 2.888653 3.450801 0.969980 1.520241 0.000000 3.639369 3.733760 4.949427 2.812672 3.860735 3.240702 3.173876 5.794359 3.093097 6.375775 6.728505 4.062004 3.551076 5.564406 4.567661 5.437240 4.716397 2.649878 1.668084 2.742243 2.966609 6.658874 5.773352 6.537072 7.239841 7.126843 6.573018 0.000000 3.617928 3.333651 4.966065 3.082437 3.891334 3.386538 3.630735 5.279747 2.244966 5.812870 6.284456 3.521852 3.229510 5.006501 4.040667 5.015100 4.403726 2.921346 2.066067 1.785986 2.150178 6.622215 5.804436 6.383603 7.035291 6.977447 6.434810 0.986964 0.000000 2.921892 3.193800 4.135234 1.904038 3.389813 2.933360 3.474935 5.610605 3.463428 5.997167 6.245908 4.471227 3.966543 5.146367 4.795152 5.331272 4.510883 2.921481 2.063620 3.015332 2.924508 6.238484 5.318610 6.228149 6.602162 6.547575 5.864094 0.971255 1.535003 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:-.2113,-1.3896,.0288;-.0547,-.8026,-1.2927;-1.4472,-2.0714,.0325;.8533,-2.3153,.2022;-.2063,-.3633,1.0429;.675,-.1972,1.4187;2.8106,.3834,2.7028;-1.3394,2.0342,-.7157;2.2938,1.3385,-1.3729;-2.2122,1.0024,-2.0154;-2.9023,.5613,-1.4768;1.9478,2.5979,-.0748;2.1546,2.0579,.7057;-1.5108,.336,-2.0633;.9717,2.6678,-.0658;-.8337,2.1964,.1081;-.5766,1.2884,.3741;2.4172,.4603,1.8298;2.9166,-.1614,1.2281;2.4143,.5125,-1.8895;1.5362,.1001,-1.8817;-2.579,.8469,2.0601;-1.8171,.2452,1.9703;-2.2525,1.6404,1.607;-3.7776,-.4499,-.1739;-3.5711,.0281,.6534;-3.1485,-1.188,-.1552;3.4223,-1.186,.0128;3.2311,-.6085,-.7644;2.6798,-1.8121,.0125; 0.6183629 0.3795231 0.3374988 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= 3.25D-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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.51035109036 -1012.55322970576 -0.042878615403 -1012.55348616718 -0.000256461423 -1012.55391139000 -0.000425222821 -1012.55393806246 -0.000026672456 -1012.55393935728 -0.000001294817 -1012.55393946627 -0.000000108995 -1012.55393948319 -0.000000016919 -1012.55393948345 -0.000000000263 -1012.55393948348 -0.000000000026 -1012.55393948 10 1.009232762171e+03 -4.593225558650e+03 1.483666199001e+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. PT2937S Tue Aug 1 19:25:08 2023 -24.52420 -24.52370 -24.52101 -19.03737 -19.01395 -19.00860 -19.00278 -19.00242 -19.00161 -19.00069 -18.99958 -18.99664 -6.72738 -1.07418 -1.03380 -1.03034 -0.92770 -0.90604 -0.90287 -0.89642 -0.89235 -0.88945 -0.88178 -0.87983 -0.87503 -0.45771 -0.45030 -0.42296 -0.41552 -0.41399 -0.41260 -0.40879 -0.40696 -0.40580 -0.39640 -0.37745 -0.37361 -0.33282 -0.31461 -0.30647 -0.30301 -0.29912 -0.29698 -0.29094 -0.28803 -0.27770 -0.27611 -0.27295 -0.26078 -0.25725 -0.24991 -0.23962 -0.23007 -0.21686 -0.20919 -0.20505 -0.20122 -0.19988 -0.19893 -0.19436 -0.19135 0.09335 0.11938 0.12998 0.13408 0.15557 0.17738 0.18503 0.18728 0.19159 0.20866 0.22118 0.22513 0.23190 0.23610 0.23987 0.24543 0.25388 0.25890 0.26404 0.27348 0.27455 0.27690 0.28302 0.28912 0.29538 0.29775 0.30268 0.30675 0.31253 0.32222 0.32472 0.32710 0.33382 0.33603 0.33973 0.34634 0.35111 0.35593 0.35714 0.36076 0.36827 0.36890 0.37053 0.37653 0.37924 0.38409 0.38543 0.39326 0.39489 0.40288 0.40676 0.41665 0.42004 0.43037 0.43677 0.44626 0.46670 0.48240 0.48940 0.49282 0.50508 0.51906 0.52096 0.53842 0.54233 0.54564 0.54994 0.55050 0.56255 0.58754 0.59115 0.60148 0.60549 0.61121 0.61384 0.61727 0.62120 0.63202 0.63967 0.64608 0.66022 0.66687 0.67289 0.67449 0.68158 0.69786 0.70071 0.70711 0.71220 0.72029 0.72627 0.73054 0.75025 0.75311 0.76196 0.77055 0.78145 0.79330 0.79645 0.80095 0.81600 0.82555 0.83022 0.83868 0.84241 0.85698 0.86555 0.87729 0.88789 0.89749 0.90548 0.91041 0.92720 0.93053 0.93795 0.94862 0.95429 0.97139 0.98376 0.98854 0.99353 1.00120 1.01370 1.02310 1.03017 1.03214 1.03888 1.04100 1.05546 1.06484 1.07010 1.07671 1.08468 1.09257 1.09967 1.10420 1.10632 1.11304 1.12055 1.12673 1.13540 1.14054 1.14524 1.14800 1.15156 1.15394 1.16452 1.16708 1.17206 1.17989 1.18271 1.19166 1.20193 1.20665 1.21251 1.22370 1.22783 1.23664 1.24653 1.25055 1.26128 1.26931 1.27321 1.28781 1.29251 1.29794 1.29999 1.31338 1.32141 1.33719 1.34051 1.35212 1.35328 1.36190 1.36659 1.38102 1.38303 1.38899 1.39647 1.40753 1.41505 1.41951 1.43075 1.44600 1.45236 1.46121 1.46545 1.47036 1.48671 1.49336 1.50256 1.51411 1.52778 1.53030 1.53347 1.54484 1.55442 1.57441 1.57681 1.58208 1.58653 1.60055 1.60453 1.61712 1.62097 1.63078 1.63635 1.65709 1.66240 1.66863 1.67873 1.68832 1.69513 1.72029 1.73250 1.74783 1.76236 1.77894 1.78399 1.78887 1.81899 1.83336 1.83693 1.85567 1.86135 1.86430 1.88476 1.90990 1.91570 1.94008 1.94960 1.97321 1.99498 2.00406 2.03326 2.06807 2.08769 2.10551 2.11233 2.12854 2.13507 2.15864 2.16999 2.18343 2.20353 2.21122 2.22613 2.25641 2.26743 2.28337 2.29228 2.30404 2.31309 2.32730 2.33314 2.34662 2.36077 2.39065 2.40662 2.41728 2.43624 2.46652 2.53941 2.63462 2.65288 2.71584 2.79178 2.79317 2.81699 2.84764 2.85106 2.85740 2.87061 2.87948 2.89339 2.90576 2.92577 2.96090 2.98046 2.98122 3.00379 3.00985 3.02533 3.03415 3.07512 3.10175 3.19689 3.22902 3.26430 3.27286 3.27966 3.28922 3.30478 3.31938 3.34108 3.35131 3.37134 3.38180 3.40337 3.41143 3.43095 3.44592 3.45152 3.45714 3.46360 3.47341 3.48919 3.51132 3.51734 3.52979 3.54122 3.55609 3.56262 3.56433 3.57889 3.58535 3.59479 3.60387 3.60473 3.61958 3.62081 3.63602 3.65644 3.66290 3.67122 3.67651 3.68327 3.70643 3.73159 3.75114 3.79949 3.82494 3.86369 3.93217 3.96571 3.99596 4.00196 4.01686 4.02281 4.04739 4.06505 4.10919 4.13555 4.14933 4.22186 4.23404 4.24087 4.25365 4.27166 4.27789 4.28667 4.29876 4.30547 4.30879 4.32163 4.34991 4.35733 4.36295 4.37457 4.39310 4.43399 4.43730 4.44911 4.45377 4.46368 4.47446 4.50166 4.52677 4.56021 4.74988 4.77833 4.79784 4.81136 4.81877 4.83669 4.84205 4.84739 4.85407 4.86402 4.87188 4.87426 4.87817 4.89202 4.90491 4.92363 4.93519 4.94667 4.96481 4.98237 4.99014 4.99925 5.00997 5.01040 5.03554 5.04222 5.06063 5.08338 5.09707 5.12200 5.13292 5.13662 5.13824 5.14140 5.14401 5.15263 5.15796 5.17233 5.20332 5.23222 5.25515 5.28028 5.28283 5.28720 5.31443 5.31957 5.33604 5.34597 5.35781 5.36410 5.37464 5.38096 5.39003 5.39800 5.40013 5.40390 5.41130 5.42190 5.43725 5.44128 5.44494 5.46251 5.46748 5.46795 5.47766 5.48197 5.49329 5.50493 5.53096 5.54658 5.55204 5.55429 5.57077 5.57137 5.57770 5.58515 5.60131 5.61289 5.61815 5.64818 5.68203 5.69650 5.70567 5.71374 5.72400 5.72661 5.73387 5.74107 5.75583 5.76160 5.77168 5.78058 5.78494 5.79387 5.80626 5.81970 5.83731 5.86291 5.87257 5.89898 5.90952 5.93469 5.94612 5.96581 5.97701 5.98726 6.01887 6.07071 6.09411 6.24180 6.60832 6.63060 6.64807 6.67731 6.72402 6.74892 6.77389 6.77613 6.78237 6.78608 6.80183 6.83574 6.88018 6.88927 6.92504 6.97863 6.98351 7.02248 7.03488 7.06203 7.08625 7.09235 7.10704 7.11866 7.12807 7.13349 7.14526 7.15739 7.16922 7.18129 7.19667 7.20582 7.21178 7.21400 7.23651 7.24082 7.25759 7.29570 7.34841 7.45621 7.50076 7.52387 7.55728 7.58846 7.79101 8.17271 8.20090 14.45941 14.48212 14.48582 14.49060 14.49332 14.49765 14.50003 14.50414 14.50670 14.50843 14.51400 14.51804 14.51953 14.53128 14.54151 14.55237 14.55719 14.56025 14.57026 14.57449 14.58802 14.59233 14.60048 14.61531 14.64840 14.68420 14.71385 14.76763 14.79084 14.79999 14.80420 14.81020 14.81119 14.81620 14.82639 14.85070 15.10649 15.14447 15.18845 15.19942 15.20562 15.21362 15.21693 15.21991 15.22802 16.14327 19.46956 19.49103 19.49598 19.51050 19.52195 19.52431 19.53546 19.55743 19.60500 19.62930 19.65546 19.69855 19.74484 19.77164 19.78950 50.12504 50.14323 50.15269 50.16509 50.17094 50.17468 50.18263 50.19357 50.32827 67.11441 67.18945 67.20381 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 1.377433 -0.572459 -0.576458 -0.477512 -1.015841 0.403652 0.245458 0.362756 0.367073 -0.670026 0.359762 -0.666657 0.302817 0.291107 0.357870 -0.878880 0.505605 -0.726007 0.459653 -0.682053 0.305116 -0.622692 0.315835 0.284314 -0.657093 0.345037 0.294092 -0.708794 0.373160 0.303734 -1.00000 2.2831 -0.4645 2.9449 3.7551 -124.7318 -106.5042 -94.1378 -1.4995 9.7554 2.5180 -16.2738 1.9537 14.3201 -1.4995 9.7554 2.5180 35.4445 -25.9947 27.3840 -18.9470 0.4002 28.8948 35.4854 -18.4170 -0.0534 3.8183 -3013.7980 -1279.6856 -873.7295 16.7238 90.0379 -60.2609 7.5074 114.5627 21.1278 -668.4220 -605.5866 -333.5569 17.9013 -1.9205 33.6300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5539395 RMSD=3.430e-09 Dipole=0.6795745,-0.2488567,1.2879564 Quadrupole=-10.8507749,-0.2640076,11.1147825,6.2343515,5.1205707,1.5866261 PG=C01 [X(B1F3H17O9)] 0 -0.7820795113 -1.0739317689 0.2595589354 0 -0.3315153632 -0.9567151117 -1.1183342196 0 -2.1912731452 -1.1478371633 0.2269648161 0 -0.2449916162 -2.2862365695 0.7717090114 0 -0.361728275 0.071791526 1.0292665207 0 0.4869708891 -0.06056002 1.4849583446 0 2.6083102121 -0.1328221401 2.9139577918 0 -0.2479844456 2.2021331167 -1.3315240343 0 2.7234991856 -0.096859879 -1.3022984699 0 -1.4372549071 1.3456907423 -2.5008970568 0 -2.2712931874 1.3852599998 -1.9874146928 0 2.9218574033 1.4705215252 -0.3562875739 0 2.8382698905 1.1067387944 0.5405250201 0 -1.1022932747 0.4573297528 -2.3086944809 0 2.0780639934 1.9443657993 -0.5021252644 0 0.2455190921 2.3359932369 -0.4953055836 0 0.0635294949 1.501901359 -0.0129532952 0 2.3231412189 -0.1176056928 1.9966657337 0 2.5180925043 -1.0197956193 1.6146782722 0 2.4852840238 -0.9968051285 -1.6139640184 0 1.5157749685 -0.9851356586 -1.6469816465 0 -1.9899314452 2.3789556719 1.4227909736 0 -1.5704539846 1.5111184763 1.5697144704 0 -1.3287062418 2.8210047365 0.8668185759 0 -3.552775077 1.1957699941 -0.6427369077 0 -3.1876280283 1.7317856936 0.0885636413 0 -3.3169055362 0.2918689359 -0.3816065518 0 2.5636381884 -2.4289821011 0.7232625619 0 2.6776861233 -2.0382194856 -0.1758455462 0 1.6212455246 -2.6628849159 0.746087815