Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF45 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:-.7745,-1.6422,-.1124;.0351,-2.7536,-.431;-1.4735,-1.2554,-1.2949;-1.7177,-1.9946,.8544;.0896,-.572,.3478;-.4461,.1873,.633;1.0123,-2.5081,-2.0383;-.4974,2.69,-1.23;2.0476,-.4481,-2.0184;-1.728,1.5398,1.1617;-1.3023,2.2523,.5972;2.0741,2.5723,.514;1.9821,1.9779,1.2845;-2.4766,1.1982,.67;2.3741,1.9924,-.1957;-.4688,3.1886,-.3909;.4513,3.0812,-.0643;1.3252,-2.1171,-2.8675;.5302,-1.7047,-3.2143;1.8927,.3379,-1.4719;1.3055,-.0017,-.76;1.7663,.56,2.4715;1.5196,-.1068,1.8174;.9613,.6197,3.0132;-.4525,1.3604,-2.5488;.4537,1.077,-2.3154;-.996,.6414,-2.2087;-.8931,.316,3.5235;-.9948,-.5721,3.1695;-1.2739,.8728,2.8225; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229305/Gau-25678.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229305/" 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/ CONF45 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 R31 R32 1 1 1 1 2 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 21 10 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4113 1.4271 1.3959 1.4505 1.897 0.9721 1.741 1.937 0.9686 0.9765 1.8733 2.0071 0.9698 1.0038 0.9586 1.8464 1.5961 0.9775 0.9644 1.7964 1.8617 0.9822 0.9604 0.9833 1.8244 0.966 0.9722 1.9471 0.9777 0.9634 0.9615 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 2 18 6 6 6 11 11 14 13 13 15 8 8 11 7 7 9 9 9 21 13 13 23 22 8 8 26 20 24 24 29 10 1 1 1 1 1 1 2 5 5 5 7 9 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 26 28 28 28 30 3 4 5 4 5 5 7 6 21 21 18 20 11 14 30 14 30 30 15 17 17 11 17 17 9 19 19 21 26 26 23 24 24 28 26 27 27 25 29 30 30 28 107.8964 110.1935 108.1157 108.1401 110.7747 111.6577 112.6385 109.9452 117.1228 108.403 160.7147 148.7476 93.5182 97.3536 80.2445 107.1949 131.1431 121.6536 104.1073 109.9382 102.3849 102.5451 104.9061 102.6627 95.1539 102.4168 95.3729 102.9115 101.1727 90.2092 97.1054 113.8587 102.0185 157.6807 93.4355 105.5212 102.8434 163.5 98.528 95.4314 102.8204 162.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 16 10 12 12 5 5 16 10 12 12 5 6 8 11 13 17 21 6 8 11 13 17 21 10 25 16 22 16 20 10 25 16 22 16 20 4 4 3 3 1 7 4 4 3 3 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.6359 172.1 169.6765 169.8444 178.0277 182.8594 186.6389 185.7383 173.0263 180.6925 172.496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 5 2 2 3 3 4 4 1 1 1 1 21 21 21 1 1 6 6 2 2 6 6 14 14 30 30 13 13 15 15 15 15 17 17 11 11 17 17 20 20 18 18 6 11 14 9 21 13 23 22 22 8 27 24 29 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 20 20 22 22 24 24 25 25 28 28 2 2 2 5 5 5 5 5 5 7 10 10 10 10 10 10 20 20 20 20 18 18 16 16 16 16 16 16 16 16 16 16 22 22 22 22 25 25 25 25 18 18 20 20 30 30 30 26 26 24 24 28 28 26 26 30 30 7 7 7 6 21 6 21 6 21 18 11 14 30 11 14 30 9 26 9 26 9 19 8 17 8 17 8 17 8 11 8 11 23 24 23 24 26 27 26 27 7 19 21 26 28 28 28 25 25 28 28 29 30 20 20 10 10 46.6337 164.4975 -73.2218 -176.1229 59.5985 65.8482 -58.4305 -54.7442 -179.0228 -6.8858 -126.6054 -18.7823 102.5245 1.368 109.1911 -129.5021 -28.8785 71.6021 -151.9716 -51.4911 62.823 -33.8457 54.9737 -52.4758 -42.0004 -149.4499 130.0284 22.5788 -109.0465 -4.3809 -0.4505 104.2151 -32.1735 -136.9767 73.4087 -31.3945 -99.5485 3.727 4.4098 107.6854 -56.716 46.3062 40.0925 -52.7216 -8.7308 -94.8589 83.9386 103.0053 -0.2026 93.6458 -9.7951 33.9523 -69.9133 74.3366 -32.4401 61.2475 -38.7966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1075.7496105117 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= 1.60D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 67 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00067 0.00129 0.00246 0.00304 0.00345 0.00375 0.00470 0.00639 0.00679 0.00820 0.00955 0.01150 0.01296 0.01521 0.01777 0.01838 0.02268 0.02490 0.02735 0.02826 0.03097 0.03238 0.03402 0.03734 0.04071 0.04145 0.04335 0.04505 0.04997 0.05186 0.05482 0.05572 0.05707 0.06050 0.06600 0.06765 0.07020 0.07437 0.07758 0.07911 0.08135 0.08435 0.08993 0.09134 0.09714 0.09969 0.10339 0.10970 0.11335 0.11937 0.12228 0.12453 0.13100 0.14305 0.16094 0.17085 0.19554 0.20885 0.22809 0.23984 0.27358 0.32481 0.38311 0.42460 0.44659 0.47115 0.47587 0.50462 0.50516 0.50993 0.51399 0.52305 0.52509 0.52901 0.52998 0.53571 0.54658 0.54802 0.55494 0.55937 0.58721 0.63877 0.94654 -8.35007115e-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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.68231 2.73188 2.66813 2.73494 3.42119 1.83723 3.23659 3.80854 1.84279 1.84645 3.61441 3.80956 1.83587 1.87446 1.82379 3.55380 3.24282 1.84867 1.83328 3.49578 3.62232 1.85417 1.81892 1.86629 3.53359 1.83481 1.84471 3.71956 1.84858 1.83312 1.82975 1.84226 1.89289 1.91982 1.90352 1.88337 1.91131 1.95199 2.18618 1.88110 2.09284 1.89589 2.94784 2.53619 1.58734 1.52807 1.30845 1.85816 2.31491 2.05130 1.82834 1.97356 1.81198 1.74066 1.82554 1.79998 1.67041 1.81477 1.81000 1.80328 1.78143 1.53081 1.64325 2.05419 1.76329 2.69673 1.63522 1.83452 1.80747 2.85357 1.80743 1.72904 1.78652 2.77331 2.79513 2.84400 2.96443 2.92876 2.94648 3.19005 3.40867 3.23677 3.30723 3.01136 3.16989 3.00461 1.18869 -3.03845 -0.89170 2.97213 0.79308 0.90323 -1.27582 -1.18365 2.92049 -0.23318 -2.28922 -0.44248 1.67981 -0.11058 1.73616 -2.42474 -0.66107 1.09360 -2.79266 -1.03799 0.85308 -0.99138 1.12247 -0.73165 -0.37077 -2.22489 2.21909 0.36497 -1.93099 -0.15895 0.00428 1.77633 -0.51143 -2.29551 1.36762 -0.41646 -1.83633 -0.02091 -0.03091 1.78451 -0.71450 1.13410 0.71102 -0.86839 -0.31267 -1.65760 1.06711 1.92595 0.12592 1.50119 -0.25629 0.60070 -1.23462 1.27395 -0.58509 1.14344 -0.70906 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00007 0.00006 0.00005 -0.00003 -0.00049 -0.00001 0.00012 -0.00036 0.00004 0.00002 -0.00023 -0.00004 0.00000 0.00004 0.00002 -0.00023 -0.00014 -0.00001 0.00001 0.00015 0.00050 0.00002 0.00000 -0.00004 -0.00019 0.00001 -0.00000 0.00022 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00005 -0.00002 0.00002 -0.00003 0.00005 -0.00020 0.00023 0.00021 0.00011 -0.00004 0.00008 -0.00010 0.00003 0.00003 -0.00009 0.00001 -0.00034 -0.00019 -0.00004 -0.00001 -0.00008 -0.00018 0.00001 0.00052 0.00001 -0.00047 -0.00001 0.00002 -0.00003 0.00003 -0.00019 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00009 0.00005 0.00009 0.00019 0.00004 0.00014 0.00014 0.00018 0.00004 0.00023 0.00010 -0.00017 -0.00015 0.00005 0.00010 -0.00063 -0.00069 -0.00063 0.00001 -0.00020 0.00002 -0.00020 0.00008 -0.00014 0.00154 0.00004 0.00010 -0.00002 -0.00012 -0.00007 -0.00018 0.00066 0.00018 0.00049 0.00002 -0.00079 -0.00128 0.00013 0.00015 0.00002 0.00004 0.00004 0.00006 -0.00004 -0.00007 -0.00023 -0.00026 0.00019 0.00013 -0.00011 -0.00016 0.00008 0.00009 0.00000 0.00001 -0.00016 -0.00011 -0.00011 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0.00021 -0.00001 0.00024 0.00015 -0.00009 -0.00013 0.00005 0.00010 -0.00051 -0.00054 -0.00051 -0.00019 -0.00032 -0.00015 -0.00029 -0.00014 -0.00028 0.00190 0.00020 0.00021 -0.00000 0.00008 0.00009 -0.00013 0.00044 -0.00002 0.00032 -0.00014 -0.00105 -0.00137 0.00009 0.00008 0.00024 0.00022 0.00005 0.00004 -0.00016 -0.00010 -0.00032 -0.00026 0.00029 0.00018 -0.00010 -0.00021 0.00028 0.00028 0.00014 0.00015 -0.00077 -0.00074 0.00054 0.00078 0.00008 0.00023 -0.00002 -0.00024 -0.00020 -0.00003 -0.00027 0.00011 0.00006 0.00023 0.00027 -0.00003 -0.00009 2.68230 2.73190 2.66815 2.73494 3.42081 1.83723 3.23656 3.80853 1.84282 1.84646 3.61445 3.80964 1.83587 1.87448 1.82381 3.55383 3.24279 1.84864 1.83329 3.49605 3.62289 1.85418 1.81893 1.86628 3.53357 1.83481 1.84470 3.72002 1.84860 1.83312 1.82975 1.84226 1.89283 1.91984 1.90357 1.88337 1.91131 1.95197 2.18614 1.88113 2.09273 1.89603 2.94806 2.53612 1.58731 1.52791 1.30843 1.85817 2.31509 2.05105 1.82835 1.97337 1.81172 1.74071 1.82555 1.79986 1.67023 1.81478 1.81036 1.80328 1.78100 1.53068 1.64342 2.05429 1.76331 2.69653 1.63526 1.83447 1.80748 2.85377 1.80747 1.72904 1.78656 2.77319 2.79518 2.84390 2.96461 2.92867 2.94669 3.19004 3.40890 3.23691 3.30714 3.01123 3.16994 3.00470 1.18818 -3.03899 -0.89221 2.97194 0.79276 0.90308 -1.27611 -1.18379 2.92021 -0.23128 -2.28902 -0.44227 1.67980 -0.11050 1.73625 -2.42487 -0.66063 1.09359 -2.79234 -1.03813 0.85203 -0.99274 1.12257 -0.73157 -0.37053 -2.22467 2.21914 0.36501 -1.93115 -0.15904 0.00396 1.77607 -0.51114 -2.29533 1.36752 -0.41667 -1.83606 -0.02064 -0.03077 1.78465 -0.71527 1.13336 0.71156 -0.86761 -0.31259 -1.65737 1.06709 1.92572 0.12572 1.50116 -0.25656 0.60082 -1.23457 1.27419 -0.58482 1.14341 -0.70914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001677 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.047396e-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 R31 R32 1 1 1 1 2 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 21 10 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4194 1.4457 1.4119 1.4473 1.8104 0.9722 1.7127 2.0154 0.9752 0.9771 1.9127 2.0159 0.9715 0.9919 0.9651 1.8806 1.716 0.9783 0.9701 1.8499 1.9168 0.9812 0.9625 0.9876 1.8699 0.9709 0.9762 1.9683 0.9782 0.97 0.9683 0.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 2 18 6 6 6 11 11 14 13 13 15 8 8 11 7 7 9 9 9 21 13 13 23 22 8 8 26 20 24 24 29 10 1 1 1 1 1 1 2 5 5 5 7 9 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 26 28 28 28 30 3 4 5 4 5 5 7 6 21 21 18 20 11 14 30 14 30 30 15 17 17 11 17 17 9 19 19 21 26 26 23 24 24 28 26 27 27 25 29 30 30 28 108.4544 109.9978 109.0638 107.9093 109.5099 111.8406 125.2589 107.7792 119.9108 108.6268 168.8989 145.3133 90.9478 87.5521 74.9685 106.4649 132.6348 117.531 104.7563 113.0769 103.8188 99.7325 104.5959 103.1314 95.7077 103.9785 103.7056 103.3202 102.0683 87.709 94.1512 117.6965 101.0288 154.5113 93.6911 105.1105 103.5602 163.4977 103.5579 99.0665 102.3599 158.8989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 16 10 12 12 5 5 16 10 12 12 6 8 11 13 17 21 6 8 11 13 17 10 25 16 22 16 20 10 25 16 22 16 4 4 3 3 1 7 4 4 3 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 160.1491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.9494 169.8494 167.8057 168.8208 182.7762 195.3024 185.453 189.4905 172.5384 181.6213 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 4 5 2 2 3 3 4 4 1 1 1 1 21 21 21 1 1 6 6 2 2 6 6 14 14 30 30 13 13 15 15 15 15 17 17 11 11 17 17 20 20 18 18 6 11 14 9 21 13 23 22 22 8 27 24 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 20 20 22 22 24 24 25 25 28 2 2 2 5 5 5 5 5 5 7 10 10 10 10 10 10 20 20 20 20 18 18 16 16 16 16 16 16 16 16 16 16 22 22 22 22 25 25 25 25 18 18 20 20 30 30 30 26 26 24 24 28 28 26 26 30 7 7 7 6 21 6 21 6 21 18 11 14 30 11 14 30 9 26 9 26 9 19 8 17 8 17 8 17 8 11 8 11 23 24 23 24 26 27 26 27 7 19 21 26 28 28 28 25 25 28 28 29 30 20 20 10 68.107 -174.0903 -51.0908 170.2905 45.4401 51.7513 -73.0991 -67.8181 167.3315 -13.3601 -131.1625 -25.3522 96.2458 -6.3358 99.4746 -138.9275 -37.8763 62.6589 -160.0077 -59.4724 48.878 -56.8017 64.3129 -41.9203 -21.2437 -127.4769 127.1446 20.9114 -110.6377 -9.107 0.2452 101.776 -29.3028 -131.523 78.3588 -23.8615 -105.2141 -1.1982 -1.7711 102.2448 -40.938 64.9794 40.7384 -49.755 -17.9149 -94.9735 61.1411 110.3489 7.2146 86.012 -14.6844 34.4176 -70.7388 72.9922 -33.5232 65.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0348372632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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1.513946 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:.7414,1.5451,.2037;1.9854,1.784,-.4368;.9998,1.1192,1.5608;-.0104,2.7389,.2589;.0379,.4981,-.5058;-.7317,.2417,.0302;3.2027,.5134,-.8627;-.48,-2.368,1.7286;2.2259,-1.5357,-1.3656;-1.9013,.2396,1.6714;-1.8374,-.7481,1.7359;-1.4763,-2.5707,-1.2417;-1.8314,-1.7497,-1.6378;-1.1477,.595,2.1584;-.528,-2.5534,-1.4455;-1.4436,-2.4103,1.5722;-1.5309,-2.5661,.6074;3.7558,-.2813,-.9786;4.0199,-.5134,-.0826;1.3198,-1.7891,-1.1235;.8713,-.921,-.9802;-2.0991,.0304,-2.2966;-1.1973,.3204,-2.0837;-2.6264,.6424,-1.7486;1.3461,-1.8001,1.6979;1.4419,-1.9478,.7356;1.3119,-.8339,1.7774;-2.8904,1.966,-.3159;-2.0671,2.4755,-.3231;-2.7684,1.3832,.456; 0.4941472 0.4412286 0.3505104 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= 1.71D-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 4.23039851e-01 1.22050090e-02 5.57054931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.002860603 0.001708428 0.002512673 0.005746664 -0.005663420 -0.003286986 -0.002232588 0.005400601 -0.008102022 -0.005823644 -0.001322508 0.007410683 0.004319146 0.004281276 0.001532879 -0.001481256 -0.000360908 0.000657516 -0.002134316 -0.002729196 0.004414890 0.000111846 -0.000538310 -0.002565180 0.001627387 -0.002097213 -0.001736384 0.002624633 -0.001378594 0.002677174 -0.001620362 0.000138204 0.000259400 -0.001407650 0.003397410 0.000123097 0.000877442 -0.001690444 0.002579697 -0.003405369 -0.000806220 -0.001192401 0.001587681 -0.003339751 -0.003550755 -0.000364368 0.002857850 0.000188719 0.001779258 0.000671113 0.000153464 0.003976203 0.001532048 -0.000981133 -0.003289552 0.000850809 -0.002137921 0.001558941 0.004290726 -0.000328805 -0.002522140 -0.002307123 0.003030506 0.003189194 0.003289045 -0.000015326 -0.002141080 -0.003604745 -0.003643931 -0.002448584 -0.000348035 0.002650576 -0.000638708 0.004377767 -0.000875039 0.002878636 -0.000751542 0.000117996 -0.003024293 -0.005215160 0.001314506 0.002675332 0.001598844 0.002515245 -0.001207438 -0.004024076 -0.001166095 -0.002071618 0.001783125 -0.002557045 0.008102022 0.002842176 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49778547742 -1012.49778753069 -0.000002053263 -1012.49778753694 -0.000000006257 -1012.49778755287 -0.000000015928 -1012.49778755388 -0.000000001008 -1012.49778755388 -0.000000000005 -1012.49778755393 -0.000000000050 -1012.49778755 7 1.009389408749e+03 -4.589585810432e+03 1.481408919249e+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) PT53345.200S Tue Aug 1 19:43:57 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 1.069641 -0.398879 -0.496320 -0.409499 -1.060928 0.406824 0.299384 0.348967 0.411521 -0.836365 0.482152 -0.654417 0.367398 0.282172 0.295623 -0.740725 0.388554 -0.571214 0.253541 -0.833046 0.351409 -0.646180 0.296421 0.348584 -0.603869 0.355698 0.270852 -0.612552 0.264412 0.370841 -1.00000 -24.53408 -24.52986 -24.52287 -19.03403 -19.02042 -19.01591 -19.01230 -19.00860 -19.00720 -19.00661 -19.00631 -19.00311 -6.74060 -1.08201 -1.04250 -1.03542 -0.92513 -0.91796 -0.91065 -0.90444 -0.89960 -0.89788 -0.89293 -0.88590 -0.88299 -0.46350 -0.44168 -0.43466 -0.43301 -0.42575 -0.41763 -0.41555 -0.41263 -0.40777 -0.40373 -0.38461 -0.38083 -0.33304 -0.32082 -0.31628 -0.30655 -0.30220 -0.29920 -0.29613 -0.29133 -0.28780 -0.28052 -0.27111 -0.26709 -0.26436 -0.25487 -0.24586 -0.22880 -0.22076 -0.21585 -0.21074 -0.20904 -0.20711 -0.20103 -0.20002 -0.19529 0.09131 0.11320 0.12828 0.13196 0.16431 0.17474 0.17935 0.18610 0.18844 0.21126 0.22063 0.22508 0.23499 0.23588 0.23726 0.24240 0.24596 0.25684 0.26710 0.26927 0.27779 0.27869 0.28098 0.28875 0.29273 0.29853 0.30428 0.31003 0.31612 0.31936 0.32269 0.32742 0.32807 0.33759 0.34071 0.34358 0.34628 0.35405 0.35766 0.36428 0.36811 0.36942 0.37449 0.38284 0.38503 0.39097 0.39383 0.39941 0.40674 0.40860 0.41571 0.42209 0.42992 0.43979 0.44936 0.45945 0.47030 0.48163 0.49644 0.50488 0.51898 0.52216 0.53672 0.55565 0.56805 0.58177 0.58869 0.59425 0.60573 0.61332 0.62106 0.62476 0.63557 0.64060 0.64260 0.64571 0.66004 0.66898 0.68025 0.69169 0.70115 0.70320 0.72089 0.72502 0.73283 0.73899 0.74853 0.75484 0.76680 0.76872 0.77472 0.80619 0.83082 0.91324 1.03998 1.05258 1.06088 1.07526 1.07714 1.08824 1.09290 1.10329 1.11102 1.11917 1.12258 1.12341 1.13338 1.14544 1.15147 1.16919 1.17290 1.17723 1.18728 1.19070 1.19589 1.20335 1.20797 1.21354 1.22804 1.27716 1.29628 1.31461 1.33384 1.35069 1.35722 1.36429 1.37547 1.38431 1.39212 1.41283 1.42162 1.42655 1.44217 1.45223 1.45736 1.46660 1.48203 1.48581 1.49565 1.50180 1.50774 1.51716 1.52068 1.53649 1.54443 1.55045 1.55872 1.56121 1.57243 1.57872 1.58647 1.59566 1.60232 1.61806 1.63891 1.65579 1.66389 1.66663 1.68153 1.69488 1.70517 1.72398 1.74731 1.76054 1.77922 1.79248 1.80977 1.81090 1.81852 1.83965 1.85403 1.87312 1.88327 1.89464 1.91725 1.94729 1.96290 1.99596 2.09361 2.13344 2.17786 2.20140 2.21565 2.24882 2.26605 2.27314 2.29594 2.30962 2.31537 2.35201 2.37142 2.38412 2.39305 2.40878 2.42439 2.43508 2.44755 2.47641 2.50373 2.55130 2.58172 2.61857 2.65835 2.70205 2.72791 2.75022 2.75239 2.77733 2.80700 2.82342 2.85361 2.85731 2.86046 2.88159 2.89008 2.90889 2.95183 3.00995 3.19385 3.20164 3.20748 3.21427 3.22601 3.23507 3.23875 3.24114 3.24343 3.24622 3.25357 3.26055 3.26679 3.27469 3.28822 3.29442 3.29477 3.30737 3.38573 3.41906 3.44466 3.45189 3.45656 3.46211 3.46879 3.48584 3.49301 3.65733 3.78747 3.79061 3.80159 3.82476 3.83908 3.85230 3.87906 3.89854 3.90229 3.92143 3.93549 3.94153 3.95504 3.97647 3.99538 4.00425 4.01452 4.02160 4.02726 4.03630 4.03842 4.04515 4.04911 4.08502 4.10067 4.12247 4.20342 4.33352 4.34776 4.50155 4.76244 4.77301 5.11465 5.12562 5.13546 5.14713 5.15684 5.16164 5.18600 5.20843 5.31070 5.46243 5.47528 5.48874 5.51311 5.53011 5.53625 5.55160 5.57794 5.60137 5.71600 5.73566 5.74930 5.77122 5.78605 5.80358 5.81523 5.82265 5.82456 6.44371 6.45318 6.50689 6.52684 6.55085 6.57499 6.59925 6.71960 6.78131 14.68549 49.98848 50.00143 50.01464 50.02709 50.03760 50.04316 50.05333 50.05558 50.09460 66.95496 66.97543 66.98081 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 1.068709 -0.412865 -0.478953 -0.418520 -1.006395 0.345992 0.317187 0.338822 0.401695 -0.758348 0.439241 -0.648622 0.352453 0.281700 0.300518 -0.724926 0.382155 -0.599882 0.249357 -0.826423 0.379717 -0.625389 0.282633 0.342256 -0.619432 0.344207 0.279108 -0.615489 0.275016 0.354476 -1.00000 1.06507917e+00 1.95234799e-01 3.67236430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7072 0.4962 0.9334 2.9062 -113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403 -2.8443 -5.3910 8.2353 -3.6530 0.0190 2.2403 31.5716 29.6086 15.2782 27.3150 -8.2058 31.6319 15.6184 28.2817 -11.0639 -0.5933 -2127.0910 -1731.1630 -991.4348 62.1032 109.0835 -53.4729 14.3812 -50.5612 29.9613 -685.4443 -584.1489 -471.1040 15.8752 -11.9796 -10.3259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4977876 1.846E-9 1.476E-5 5.5432313,-5.5430612,-0.0001701,-2.5083634,1.3693294,-0.5189087 C01 [X(B1F3H17O9)] -0.2860522 -0.6376715 -0.9049431 -0.000055872 0.000036335 0.000000938 0.000038342 -0.000029971 0.000000893 0.000019683 -0.000008767 0.000004397 0.000009145 0.000001741 -0.000001355 0.000013788 0.000000328 0.000012882 0.000005537 -0.000009384 -0.000012722 -0.000050847 -0.000008883 -0.000043124 0.000000703 0.000009688 0.000000988 -0.000007456 -0.000015212 0.000010761 0.000002560 0.000002657 0.000008973 -0.000006463 0.000004590 -0.000005144 0.000008326 -0.000008341 0.000019343 0.000009251 0.000013008 -0.000006405 0.000005774 -0.000002034 0.000000171 -0.000008150 0.000008771 -0.000005217 -0.000001153 -0.000002921 -0.000002663 -0.000009547 0.000001599 -0.000003248 0.000031728 0.000025485 0.000025791 -0.000002190 -0.000007546 -0.000007401 0.000022507 0.000012020 -0.000019073 -0.000008938 -0.000003060 0.000006110 -0.000005838 0.000004149 -0.000000452 0.000000912 -0.000005296 0.000003514 0.000012662 -0.000002034 -0.000001089 0.000002113 0.000006107 -0.000013943 -0.000017193 -0.000012103 0.000019470 0.000000268 -0.000005731 -0.000001261 -0.000001390 -0.000007742 0.000003917 0.000001294 -0.000004471 -0.000003131 -0.000009555 0.000007018 0.000008079 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:-.8008,-1.4376,.0596;-.1956,-2.5272,-.6197;-1.7749,-.8334,-.8213;-1.4812,-1.9015,1.2064;.2173,-.4649,.3942;-.2311,.3356,.7154;.9024,-2.3858,-2.0521;-.5157,2.7123,-1.2918;2.1607,-.4307,-2.0317;-1.8187,1.5177,1.0953;-1.4195,2.253,.5626;2.0803,2.4976,.4606;2.0149,1.95,1.2686;-2.3202,.9727,.4765;2.3653,1.8818,-.2328;-.4732,3.2424,-.4721;.439,3.1069,-.1371;1.4315,-2.1318,-2.8309;.7772,-1.8233,-3.4659;1.954,.3527,-1.4956;1.3799,-.0079,-.7775;1.7563,.5406,2.5418;1.5441,-.1251,1.8677;.9318,.5468,3.0643;-.529,1.2338,-2.5052;.3991,.9891,-2.3164;-1.042,.5433,-2.0568;-.9657,.1407,3.3941;-1.0927,-.7166,2.9623;-1.3681,.7576,2.7554; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF45 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:-.8008,-1.4376,.0596;-.1956,-2.5272,-.6197;-1.7749,-.8334,-.8213;-1.4812,-1.9015,1.2064;.2173,-.4649,.3942;-.2311,.3356,.7154;.9024,-2.3858,-2.0521;-.5157,2.7123,-1.2918;2.1607,-.4307,-2.0317;-1.8187,1.5177,1.0953;-1.4195,2.253,.5626;2.0803,2.4976,.4606;2.0149,1.95,1.2686;-2.3202,.9727,.4765;2.3653,1.8818,-.2328;-.4732,3.2424,-.4721;.439,3.1069,-.1371;1.4315,-2.1318,-2.8309;.7772,-1.8233,-3.4659;1.954,.3527,-1.4956;1.3799,-.0079,-.7775;1.7563,.5406,2.5418;1.5441,-.1251,1.8677;.9318,.5468,3.0643;-.529,1.2338,-2.5052;.3991,.9891,-2.3164;-1.042,.5433,-2.0568;-.9657,.1407,3.3941;-1.0927,-.7166,2.9623;-1.3681,.7576,2.7554; Optimization acidity/ CONF45 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/CONF45/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 R31 R32 1 1 1 1 2 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 21 10 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4194 1.4457 1.4119 1.4473 1.8104 0.9722 1.7127 2.0154 0.9752 0.9771 1.9127 2.0159 0.9715 0.9919 0.9651 1.8806 1.716 0.9783 0.9701 1.8499 1.9168 0.9812 0.9625 0.9876 1.8699 0.9709 0.9762 1.9683 0.9782 0.97 0.9683 0.9749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 2 18 6 6 6 11 11 14 13 13 15 8 8 11 7 7 9 9 9 21 13 13 23 22 8 8 26 20 24 24 29 10 1 1 1 1 1 1 2 5 5 5 7 9 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 26 28 28 28 30 3 4 5 4 5 5 7 6 21 21 18 20 11 14 30 14 30 30 15 17 17 11 17 17 9 19 19 21 26 26 23 24 24 28 26 27 27 25 29 30 30 28 108.4544 109.9978 109.0638 107.9093 109.5099 111.8406 125.2589 107.7792 119.9108 108.6268 168.8989 145.3133 90.9478 87.5521 74.9685 106.4649 132.6348 117.531 104.7563 113.0769 103.8188 99.7325 104.5959 103.1314 95.7077 103.9785 103.7056 103.3202 102.0683 87.709 94.1512 117.6965 101.0288 154.5113 93.6911 105.1105 103.5602 163.4977 103.5579 99.0665 102.3599 158.8989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 16 10 12 12 5 5 16 10 12 12 5 6 8 11 13 17 21 6 8 11 13 17 21 10 25 16 22 16 20 10 25 16 22 16 20 4 4 3 3 1 7 4 4 3 3 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 160.1491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.9494 169.8494 167.8057 168.8208 182.7762 195.3024 185.453 189.4905 172.5384 181.6213 172.1513 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 5 2 2 3 3 4 4 1 1 1 1 21 21 21 1 1 6 6 2 2 6 6 14 14 30 30 13 13 15 15 15 15 17 17 11 11 17 17 20 20 18 18 6 11 14 9 21 13 23 22 22 8 27 24 29 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 20 20 22 22 24 24 25 25 28 28 2 2 2 5 5 5 5 5 5 7 10 10 10 10 10 10 20 20 20 20 18 18 16 16 16 16 16 16 16 16 16 16 22 22 22 22 25 25 25 25 18 18 20 20 30 30 30 26 26 24 24 28 28 26 26 30 30 7 7 7 6 21 6 21 6 21 18 11 14 30 11 14 30 9 26 9 26 9 19 8 17 8 17 8 17 8 11 8 11 23 24 23 24 26 27 26 27 7 19 21 26 28 28 28 25 25 28 28 29 30 20 20 10 10 68.107 -174.0903 -51.0908 170.2905 45.4401 51.7513 -73.0991 -67.8181 167.3315 -13.3601 -131.1625 -25.3522 96.2458 -6.3358 99.4746 -138.9275 -37.8763 62.6589 -160.0077 -59.4724 48.878 -56.8017 64.3129 -41.9203 -21.2437 -127.4769 127.1446 20.9114 -110.6377 -9.107 0.2452 101.776 -29.3028 -131.523 78.3588 -23.8615 -105.2141 -1.1982 -1.7711 102.2448 -40.938 64.9794 40.7384 -49.755 -17.9149 -94.9735 61.1411 110.3489 7.2146 86.012 -14.6844 34.4176 -70.7388 72.9922 -33.5232 65.5145 -40.626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00027 0.00058 0.00068 0.00082 0.00127 0.00200 0.00236 0.00294 0.00322 0.00420 0.00487 0.00534 0.00549 0.00680 0.00715 0.00801 0.00851 0.00887 0.00936 0.00990 0.01039 0.01101 0.01174 0.01254 0.01362 0.01392 0.01560 0.01655 0.01751 0.01769 0.01831 0.01898 0.01950 0.01967 0.02113 0.02209 0.02243 0.02453 0.02657 0.02818 0.03043 0.03222 0.03977 0.04211 0.04537 0.05102 0.05312 0.06178 0.06545 0.06990 0.07688 0.08140 0.08224 0.09238 0.09489 0.09978 0.11380 0.14265 0.15415 0.15645 0.17358 0.23140 0.25167 0.31191 0.38281 0.40194 0.42184 0.42538 0.46468 0.46993 0.47186 0.48249 0.48435 0.48645 0.49251 0.49494 0.49910 0.50234 0.50344 0.51473 0.52499 0.53780 0.57252 Angle between NR and scaled steps= 2.13 degrees. Angle between quadratic step and forces= 82.42 degrees. 1 2 3 4 0.03803496 0.00137179 0.00000183 0.00000000 0.00119575 0.00022698 0.00022697 0.00022697 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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.68231 2.73188 2.66813 2.73494 3.42119 1.83723 3.23659 3.80854 1.84279 1.84645 3.61441 3.80956 1.83587 1.87446 1.82379 3.55380 3.24282 1.84867 1.83328 3.49578 3.62232 1.85417 1.81892 1.86629 3.53359 1.83481 1.84471 3.71956 1.84858 1.83312 1.82975 1.84226 1.89289 1.91982 1.90352 1.88337 1.91131 1.95199 2.18618 1.88110 2.09284 1.89589 2.94784 2.53619 1.58734 1.52807 1.30845 1.85816 2.31491 2.05130 1.82834 1.97356 1.81198 1.74066 1.82554 1.79998 1.67041 1.81477 1.81000 1.80328 1.78143 1.53081 1.64325 2.05419 1.76329 2.69673 1.63522 1.83452 1.80747 2.85357 1.80743 1.72904 1.78652 2.77331 2.79513 2.84400 2.96443 2.92876 2.94648 3.19005 3.40867 3.23677 3.30723 3.01136 3.16989 3.00461 1.18869 -3.03845 -0.89170 2.97213 0.79308 0.90323 -1.27582 -1.18365 2.92049 -0.23318 -2.28922 -0.44248 1.67981 -0.11058 1.73616 -2.42474 -0.66107 1.09360 -2.79266 -1.03799 0.85308 -0.99138 1.12247 -0.73165 -0.37077 -2.22489 2.21909 0.36497 -1.93099 -0.15895 0.00428 1.77633 -0.51143 -2.29551 1.36762 -0.41646 -1.83633 -0.02091 -0.03091 1.78451 -0.71450 1.13410 0.71102 -0.86839 -0.31267 -1.65760 1.06711 1.92595 0.12592 1.50119 -0.25629 0.60070 -1.23462 1.27395 -0.58509 1.14344 -0.70906 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00106 0.00211 -0.00068 -0.00007 0.00737 -0.00036 0.00346 0.01327 -0.00036 -0.00055 0.01171 0.01275 -0.00019 -0.00055 0.00015 -0.00211 0.00431 0.00006 -0.00031 -0.00076 -0.00146 0.00002 0.00044 -0.00030 -0.00141 -0.00022 0.00016 -0.00345 0.00012 0.00017 -0.00005 0.00015 -0.00119 0.00139 0.00054 -0.00045 -0.00074 0.00039 -0.02268 0.00054 0.00184 0.00114 -0.00123 -0.01646 0.00034 -0.00524 -0.00222 -0.00031 0.00045 -0.00258 0.00033 0.00193 0.00173 0.00221 0.00009 -0.00167 0.00304 0.00045 -0.02177 0.00085 -0.03590 0.00050 0.00345 -0.00117 0.00028 0.00258 -0.01000 -0.00976 0.00057 0.01388 0.00183 0.00070 0.00025 0.00033 -0.00477 -0.00583 0.00060 0.00159 0.00106 -0.00254 0.00431 0.00391 0.00033 0.00072 -0.00074 -0.01215 -0.06769 -0.06815 -0.06641 -0.00513 -0.00869 -0.00356 -0.00712 -0.00275 -0.00631 0.17991 0.00343 0.00267 0.00302 0.00450 0.00374 0.00409 0.03815 -0.00102 0.03787 -0.00130 -0.08358 -0.06179 0.00228 0.00194 0.00747 0.00713 -0.00056 -0.00090 -0.00052 0.00165 0.00167 0.00384 0.00120 -0.00118 0.00434 0.00196 0.00515 0.00270 0.00316 0.00071 -0.06887 -0.07132 0.04089 0.04875 -0.00047 0.00150 -0.00702 -0.04865 -0.04931 -0.00174 -0.00558 0.00002 -0.00087 0.05531 0.06807 -0.00036 -0.00253 -0.00120 0.00212 -0.00068 -0.00009 0.00726 -0.00035 0.00354 0.01326 -0.00045 -0.00053 0.01172 0.01282 -0.00005 -0.00053 0.00015 -0.00210 0.00433 0.00005 -0.00031 -0.00077 -0.00148 0.00001 0.00044 -0.00022 -0.00143 -0.00022 0.00015 -0.00346 0.00011 0.00017 -0.00005 0.00016 -0.00105 0.00175 -0.00032 -0.00051 -0.00069 0.00075 -0.02407 0.00080 0.00138 0.00127 -0.00227 -0.01695 0.00030 -0.00520 -0.00220 -0.00034 0.00045 -0.00257 0.00033 0.00190 0.00174 0.00216 0.00014 -0.00167 0.00197 0.00053 -0.02176 0.00048 -0.03588 0.00038 0.00345 -0.00120 0.00028 0.00256 -0.00986 -0.00981 0.00044 0.01379 0.00182 0.00073 0.00025 0.00035 -0.00453 -0.00586 0.00051 0.00156 0.00109 -0.00323 0.00411 0.00372 0.00033 0.00073 -0.00075 -0.01227 -0.06770 -0.06794 -0.06607 -0.00532 -0.00893 -0.00346 -0.00707 -0.00283 -0.00645 0.17977 0.00359 0.00283 0.00315 0.00438 0.00362 0.00394 0.03817 -0.00104 0.03777 -0.00143 -0.08386 -0.06179 0.00234 0.00197 0.00751 0.00714 -0.00055 -0.00092 -0.00051 0.00163 0.00169 0.00382 0.00120 -0.00118 0.00434 0.00197 0.00515 0.00277 0.00315 0.00077 -0.06876 -0.07140 0.04065 0.04870 -0.00052 0.00150 -0.00701 -0.04885 -0.04924 -0.00174 -0.00558 0.00002 -0.00087 0.05527 0.06803 -0.00037 -0.00254 2.68111 2.73400 2.66744 2.73485 3.42845 1.83688 3.24013 3.82179 1.84234 1.84592 3.62614 3.82238 1.83582 1.87393 1.82393 3.55170 3.24715 1.84871 1.83298 3.49501 3.62084 1.85418 1.81936 1.86607 3.53216 1.83460 1.84486 3.71610 1.84869 1.83330 1.82971 1.84241 1.89184 1.92158 1.90320 1.88286 1.91062 1.95274 2.16211 1.88190 2.09422 1.89716 2.94557 2.51925 1.58763 1.52287 1.30624 1.85782 2.31537 2.04873 1.82867 1.97547 1.81372 1.74282 1.82569 1.79831 1.67238 1.81530 1.78825 1.80376 1.74554 1.53119 1.64670 2.05299 1.76356 2.69929 1.62536 1.82471 1.80791 2.86737 1.80924 1.72976 1.78677 2.77366 2.79060 2.83814 2.96494 2.93033 2.94757 3.18681 3.41278 3.24048 3.30756 3.01210 3.16914 2.99234 1.12099 -3.10638 -0.95778 2.96681 0.78415 0.89977 -1.28289 -1.18648 2.91404 -0.05341 -2.28563 -0.43965 1.68295 -0.10620 1.73977 -2.42081 -0.62290 1.09257 -2.75489 -1.03942 0.76922 -1.05317 1.12482 -0.72968 -0.36326 -2.21775 2.21854 0.36405 -1.93150 -0.15732 0.00597 1.78015 -0.51023 -2.29669 1.37196 -0.41449 -1.83118 -0.01814 -0.02776 1.78528 -0.78327 1.06271 0.75167 -0.81969 -0.31319 -1.65610 1.06011 1.87711 0.07668 1.49945 -0.26187 0.60072 -1.23550 1.32922 -0.51706 1.14307 -0.71159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.224990 0.038076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.009375e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.3254580546 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) -0.0357631743 0.000000 1.419417 0.000000 1.445651 2.324598 0.000000 1.411911 2.319261 2.310572 0.000000 1.447270 2.334797 2.362623 2.368224 0.000000 1.974614 3.159032 2.472084 2.609348 0.972221 0.000000 2.873885 1.810415 3.330609 4.066277 3.184905 4.043571 0.000000 4.373701 5.292099 3.791937 5.334837 3.670778 3.123811 5.345994 0.000000 3.762635 3.455578 4.137120 5.090399 3.108506 3.722176 2.325068 4.193887 0.000000 3.292840 4.683651 3.033625 3.437606 2.927043 2.015392 5.705088 2.970369 5.423057 0.000000 3.775813 5.074056 3.401084 4.204590 3.177225 2.260940 5.809182 2.113379 5.172040 0.991921 0.000000 4.893569 5.620918 5.253634 5.708981 3.500215 3.175130 5.616794 3.139401 3.846144 4.069972 3.509743 0.000000 4.567951 5.338297 5.145661 5.202049 3.134980 2.820837 5.573538 3.679787 4.072005 3.861797 3.519306 0.978273 0.000000 2.879623 4.238500 2.289919 3.081824 2.917630 2.197062 5.297089 3.067498 5.323448 0.965106 1.567798 4.657214 4.513983 0.000000 4.596569 5.113456 4.985984 5.583993 3.242593 3.167230 4.864438 3.179824 2.936980 4.404787 3.885222 0.970132 1.543256 4.825332 0.000000 4.721484 5.778122 4.292813 5.503917 3.869289 3.149248 6.005431 0.977099 4.781324 2.691021 1.716028 2.818624 3.300150 3.076179 3.156797 0.000000 4.714707 5.690218 4.571153 5.529592 3.617925 2.975835 5.835412 1.549399 4.366743 3.023477 2.161599 1.849887 2.407857 3.541845 2.284850 0.981184 0.000000 3.717485 2.773692 4.000646 4.983682 3.828034 4.629117 0.975161 5.442898 2.015932 6.268751 6.234581 5.717129 5.814413 5.886613 4.871468 6.170343 5.973728 0.000000 3.881699 3.089156 3.806164 5.190111 4.130221 4.812557 1.526720 5.193190 2.431037 6.221330 6.137570 5.982018 6.179397 5.740566 5.167453 6.015542 5.958340 0.962533 0.000000 3.634963 3.698924 3.970700 4.917694 2.693740 3.108690 2.985800 3.421801 0.971499 4.722658 4.384970 2.905710 3.193141 4.747960 2.025374 3.910146 3.424414 2.868554 3.162530 0.000000 2.738637 2.975526 3.261285 3.963312 1.712730 2.223143 2.739857 3.355192 1.536640 4.008235 3.839833 2.881150 2.902341 4.028053 2.199777 3.753895 3.316273 2.954595 3.299364 0.987599 0.000000 4.076045 4.818387 5.066385 4.269587 2.827057 2.707037 5.513430 4.957313 4.693019 3.978415 4.115294 2.875096 1.916847 4.590250 3.141379 4.621029 3.936677 6.009477 6.529898 4.046679 3.385405 0.000000 3.238889 3.870859 4.329866 3.570086 2.011706 2.165957 4.570289 4.719675 3.959644 3.821410 4.017611 3.024169 2.210539 4.251229 3.018939 4.569830 3.960494 5.110403 5.649672 3.421712 2.652885 0.970942 0.000000 3.996031 4.928718 4.932428 3.907518 2.943405 2.629511 5.897387 5.075416 5.332461 3.519141 3.833812 3.450185 2.523220 4.177696 3.835114 4.663240 4.128592 6.494474 6.948712 4.677148 3.907474 0.976180 1.502762 0.000000 3.713304 4.220394 2.942996 4.951090 3.442277 3.356731 3.918683 1.912665 3.198304 3.835026 3.353022 4.147409 4.607180 3.488185 3.736402 2.858463 3.170725 3.908566 3.460472 2.821542 2.858441 5.583536 5.026542 5.798710 0.000000 3.601966 3.949304 3.206748 4.929696 3.081364 3.164842 3.422447 2.203659 2.280338 4.103412 3.632269 3.579598 4.048062 3.898179 3.000741 3.039697 3.039143 3.327198 3.061609 1.869895 2.079475 5.064194 4.478726 5.425092 0.978226 0.000000 2.908875 3.494275 1.989741 4.101102 2.934275 2.895830 3.515772 2.359365 3.347590 3.389479 3.150670 4.461482 4.730977 2.869879 4.090037 3.181154 3.528569 3.724710 3.300853 3.054097 2.793932 5.383168 4.747227 5.488325 0.970048 1.530655 0.000000 3.692853 4.880651 4.401449 3.036786 3.281095 2.784400 6.287628 5.364034 6.288072 2.812090 3.561634 4.841312 4.083576 3.322448 5.223174 4.980975 4.820827 7.047059 7.345328 5.699047 4.788149 2.880272 2.949517 1.968305 6.015552 5.932316 5.466270 0.000000 3.005145 4.112598 3.846357 2.153593 2.893898 2.626428 5.649008 5.494323 5.967103 3.000787 3.832007 5.163085 4.431371 3.246439 5.377599 5.277536 5.154741 6.475764 6.785485 5.504481 4.538993 3.142403 2.915625 2.388581 5.832274 5.744564 5.175094 0.968264 0.000000 3.522587 4.853455 3.935683 3.079471 3.095744 2.373285 6.176494 4.574631 6.064737 1.880590 2.654710 4.492781 3.882978 2.479095 4.912415 4.170330 4.141395 6.884290 7.068802 5.410374 4.540872 3.139273 3.169881 2.330100 5.348351 5.375907 4.828037 0.974881 1.513946 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:.7414,1.5451,.2037;1.9854,1.784,-.4368;.9998,1.1192,1.5608;-.0104,2.7389,.2589;.0379,.4981,-.5058;-.7317,.2417,.0302;3.2027,.5134,-.8627;-.48,-2.368,1.7286;2.2259,-1.5357,-1.3656;-1.9013,.2396,1.6714;-1.8374,-.7481,1.7359;-1.4763,-2.5707,-1.2417;-1.8314,-1.7497,-1.6378;-1.1477,.595,2.1584;-.528,-2.5534,-1.4455;-1.4436,-2.4103,1.5722;-1.5309,-2.5661,.6074;3.7558,-.2813,-.9786;4.0199,-.5134,-.0826;1.3198,-1.7891,-1.1235;.8713,-.921,-.9802;-2.0991,.0304,-2.2966;-1.1973,.3204,-2.0837;-2.6264,.6424,-1.7486;1.3461,-1.8001,1.6979;1.4419,-1.9478,.7356;1.3119,-.8339,1.7774;-2.8904,1.966,-.3159;-2.0671,2.4755,-.3231;-2.7684,1.3832,.456; 0.4941472 0.4412286 0.3505104 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= 1.71D-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 -1012.49778755392 -1012.49778755 1 1.009389417447e+03 -4.589585812131e+03 1.481408912249e+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= 870000000 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 83.93% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.71D+01 1.31D+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= 3.97D+00 2.72D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.68D-02 2.13D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.29D-04 9.16D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.23D-07 3.62D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.82D-10 2.26D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.63D-13 4.38D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.71D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.276 -1.825 96.848 0.172 0.308 91.593 115.839 -1.264 114.708 0.134 0.454 112.233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8757.600S Tue Aug 1 20:02:13 2023 -24.53408 -24.52986 -24.52287 -19.03403 -19.02042 -19.01591 -19.01230 -19.00860 -19.00720 -19.00661 -19.00631 -19.00311 -6.74060 -1.08201 -1.04250 -1.03542 -0.92513 -0.91796 -0.91065 -0.90444 -0.89960 -0.89788 -0.89293 -0.88590 -0.88299 -0.46350 -0.44168 -0.43466 -0.43301 -0.42575 -0.41763 -0.41555 -0.41263 -0.40777 -0.40373 -0.38461 -0.38083 -0.33304 -0.32082 -0.31628 -0.30655 -0.30220 -0.29920 -0.29613 -0.29133 -0.28780 -0.28052 -0.27111 -0.26709 -0.26436 -0.25487 -0.24586 -0.22880 -0.22076 -0.21585 -0.21074 -0.20904 -0.20711 -0.20103 -0.20002 -0.19529 0.09131 0.11320 0.12828 0.13196 0.16431 0.17474 0.17935 0.18610 0.18844 0.21126 0.22063 0.22508 0.23499 0.23588 0.23726 0.24240 0.24596 0.25684 0.26710 0.26927 0.27779 0.27869 0.28098 0.28875 0.29273 0.29853 0.30428 0.31003 0.31612 0.31936 0.32269 0.32742 0.32807 0.33759 0.34071 0.34358 0.34628 0.35405 0.35766 0.36428 0.36811 0.36942 0.37449 0.38284 0.38503 0.39097 0.39383 0.39941 0.40674 0.40860 0.41571 0.42209 0.42992 0.43979 0.44936 0.45945 0.47030 0.48163 0.49644 0.50488 0.51898 0.52216 0.53672 0.55565 0.56805 0.58177 0.58869 0.59425 0.60573 0.61332 0.62106 0.62476 0.63557 0.64060 0.64260 0.64571 0.66004 0.66898 0.68025 0.69169 0.70115 0.70320 0.72089 0.72502 0.73283 0.73899 0.74853 0.75484 0.76680 0.76872 0.77472 0.80619 0.83082 0.91324 1.03998 1.05258 1.06088 1.07526 1.07714 1.08824 1.09290 1.10329 1.11102 1.11917 1.12258 1.12341 1.13338 1.14544 1.15147 1.16919 1.17290 1.17723 1.18728 1.19070 1.19589 1.20335 1.20797 1.21354 1.22804 1.27716 1.29628 1.31461 1.33384 1.35069 1.35722 1.36429 1.37547 1.38431 1.39212 1.41283 1.42162 1.42655 1.44217 1.45223 1.45736 1.46660 1.48203 1.48581 1.49565 1.50180 1.50774 1.51716 1.52068 1.53649 1.54443 1.55045 1.55872 1.56121 1.57243 1.57872 1.58647 1.59566 1.60232 1.61806 1.63891 1.65579 1.66389 1.66663 1.68153 1.69488 1.70517 1.72398 1.74731 1.76054 1.77922 1.79248 1.80977 1.81090 1.81852 1.83965 1.85403 1.87312 1.88327 1.89464 1.91725 1.94729 1.96290 1.99596 2.09361 2.13344 2.17786 2.20140 2.21565 2.24882 2.26605 2.27314 2.29594 2.30962 2.31537 2.35201 2.37142 2.38412 2.39305 2.40878 2.42439 2.43508 2.44755 2.47641 2.50373 2.55130 2.58172 2.61857 2.65835 2.70205 2.72791 2.75022 2.75239 2.77733 2.80700 2.82342 2.85361 2.85731 2.86046 2.88159 2.89008 2.90889 2.95183 3.00995 3.19385 3.20164 3.20748 3.21427 3.22601 3.23507 3.23875 3.24114 3.24343 3.24622 3.25357 3.26055 3.26679 3.27469 3.28822 3.29442 3.29477 3.30737 3.38573 3.41906 3.44466 3.45189 3.45656 3.46211 3.46879 3.48584 3.49301 3.65733 3.78747 3.79061 3.80159 3.82476 3.83908 3.85230 3.87906 3.89854 3.90229 3.92143 3.93549 3.94153 3.95504 3.97647 3.99538 4.00425 4.01452 4.02160 4.02726 4.03630 4.03842 4.04515 4.04911 4.08502 4.10067 4.12247 4.20342 4.33352 4.34776 4.50155 4.76244 4.77301 5.11465 5.12562 5.13546 5.14713 5.15684 5.16164 5.18600 5.20843 5.31070 5.46243 5.47528 5.48874 5.51311 5.53011 5.53625 5.55160 5.57794 5.60137 5.71600 5.73566 5.74930 5.77122 5.78605 5.80358 5.81523 5.82265 5.82456 6.44371 6.45318 6.50689 6.52684 6.55085 6.57499 6.59925 6.71960 6.78131 14.68549 49.98848 50.00143 50.01464 50.02709 50.03760 50.04316 50.05333 50.05558 50.09460 66.95496 66.97543 66.98081 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 1.068709 -0.412865 -0.478953 -0.418520 -1.006395 0.345992 0.317188 0.338822 0.401695 -0.758348 0.439241 -0.648622 0.352453 0.281700 0.300518 -0.724926 0.382155 -0.599882 0.249357 -0.826423 0.379717 -0.625389 0.282634 0.342256 -0.619432 0.344207 0.279108 -0.615489 0.275016 0.354476 -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 1.068709 -0.412865 -0.478953 -0.418520 -0.660403 -0.037407 0.004349 -0.003950 -0.033337 -0.045010 -0.000499 0.003884 0.014003 -1.00000 1.06507936e+00 1.95234926e-01 3.67236683e-01 9.92757549e+01 -1.82483596e+00 9.68483706e+01 1.71728894e-01 3.08101201e-01 9.15927384e+01 -6.6290 -3.2125 -0.0007 -0.0004 0.0005 4.2742 6.0729 41.8414 54.3222 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 4.3754 41.8405 54.3200 57.4416 66.3146 68.7219 75.1965 84.0994 90.2635 100.8945 118.8831 126.0597 133.8276 149.3283 169.9362 174.0701 189.2249 193.4120 210.4426 217.9685 228.3967 236.8159 241.7351 266.9648 299.2841 341.9078 347.5296 359.6529 402.8663 420.1277 458.6539 472.6258 477.9137 502.2775 514.6669 519.7079 524.5189 530.4575 564.0377 600.5057 614.5002 636.5532 648.0033 663.9475 695.9087 716.7083 725.4391 746.1042 755.6186 776.4039 844.5918 873.2105 881.9353 914.8893 932.3992 988.3328 1022.0434 1088.4709 1276.7526 1662.1211 1683.9515 1697.7009 1704.9776 1710.8122 1713.1651 1730.7645 1739.7588 3269.2480 3358.6501 3500.1732 3542.6704 3560.9300 3602.9399 3610.8804 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8008,-1.4376,.0596;-.1956,-2.5272,-.6197;-1.7749,-.8334,-.8213;-1.4812,-1.9015,1.2064;.2173,-.4649,.3942;-.2311,.3356,.7154;.9024,-2.3858,-2.0521;-.5157,2.7123,-1.2918;2.1607,-.4307,-2.0317;-1.8187,1.5177,1.0953;-1.4195,2.253,.5626;2.0803,2.4976,.4606;2.0149,1.95,1.2686;-2.3202,.9727,.4765;2.3653,1.8818,-.2328;-.4732,3.2424,-.4721;.439,3.1069,-.1371;1.4315,-2.1318,-2.8309;.7772,-1.8233,-3.4659;1.954,.3527,-1.4956;1.3799,-.0079,-.7775;1.7563,.5406,2.5418;1.5441,-.1251,1.8677;.9318,.5468,3.0643;-.529,1.2338,-2.5052;.3991,.9891,-2.3164;-1.042,.5433,-2.0568;-.9657,.1407,3.3941;-1.0927,-.7166,2.9623;-1.3681,.7576,2.7554; 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=1,172=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/ CONF45 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 1086.3254580546 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) -0.0357631743 0.000000 1.419417 0.000000 1.445651 2.324598 0.000000 1.411911 2.319261 2.310572 0.000000 1.447270 2.334797 2.362623 2.368224 0.000000 1.974614 3.159032 2.472084 2.609348 0.972221 0.000000 2.873885 1.810415 3.330609 4.066277 3.184905 4.043571 0.000000 4.373701 5.292099 3.791937 5.334837 3.670778 3.123811 5.345994 0.000000 3.762635 3.455578 4.137120 5.090399 3.108506 3.722176 2.325068 4.193887 0.000000 3.292840 4.683651 3.033625 3.437606 2.927043 2.015392 5.705088 2.970369 5.423057 0.000000 3.775813 5.074056 3.401084 4.204590 3.177225 2.260940 5.809182 2.113379 5.172040 0.991921 0.000000 4.893569 5.620918 5.253634 5.708981 3.500215 3.175130 5.616794 3.139401 3.846144 4.069972 3.509743 0.000000 4.567951 5.338297 5.145661 5.202049 3.134980 2.820837 5.573538 3.679787 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3.198304 3.835026 3.353022 4.147409 4.607180 3.488185 3.736402 2.858463 3.170725 3.908566 3.460472 2.821542 2.858441 5.583536 5.026542 5.798710 0.000000 3.601966 3.949304 3.206748 4.929696 3.081364 3.164842 3.422447 2.203659 2.280338 4.103412 3.632269 3.579598 4.048062 3.898179 3.000741 3.039697 3.039143 3.327198 3.061609 1.869895 2.079475 5.064194 4.478726 5.425092 0.978226 0.000000 2.908875 3.494275 1.989741 4.101102 2.934275 2.895830 3.515772 2.359365 3.347590 3.389479 3.150670 4.461482 4.730977 2.869879 4.090037 3.181154 3.528569 3.724710 3.300853 3.054097 2.793932 5.383168 4.747227 5.488325 0.970048 1.530655 0.000000 3.692853 4.880651 4.401449 3.036786 3.281095 2.784400 6.287628 5.364034 6.288072 2.812090 3.561634 4.841312 4.083576 3.322448 5.223174 4.980975 4.820827 7.047059 7.345328 5.699047 4.788149 2.880272 2.949517 1.968305 6.015552 5.932316 5.466270 0.000000 3.005145 4.112598 3.846357 2.153593 2.893898 2.626428 5.649008 5.494323 5.967103 3.000787 3.832007 5.163085 4.431371 3.246439 5.377599 5.277536 5.154741 6.475764 6.785485 5.504481 4.538993 3.142403 2.915625 2.388581 5.832274 5.744564 5.175094 0.968264 0.000000 3.522587 4.853455 3.935683 3.079471 3.095744 2.373285 6.176494 4.574631 6.064737 1.880590 2.654710 4.492781 3.882978 2.479095 4.912415 4.170330 4.141395 6.884290 7.068802 5.410374 4.540872 3.139273 3.169881 2.330100 5.348351 5.375907 4.828037 0.974881 1.513946 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:.7414,1.5451,.2037;1.9854,1.784,-.4368;.9998,1.1192,1.5608;-.0104,2.7389,.2589;.0379,.4981,-.5058;-.7317,.2417,.0302;3.2027,.5134,-.8627;-.48,-2.368,1.7286;2.2259,-1.5357,-1.3656;-1.9013,.2396,1.6714;-1.8374,-.7481,1.7359;-1.4763,-2.5707,-1.2417;-1.8314,-1.7497,-1.6378;-1.1477,.595,2.1584;-.528,-2.5534,-1.4455;-1.4436,-2.4103,1.5722;-1.5309,-2.5661,.6074;3.7558,-.2813,-.9786;4.0199,-.5134,-.0826;1.3198,-1.7891,-1.1235;.8713,-.921,-.9802;-2.0991,.0304,-2.2966;-1.1973,.3204,-2.0837;-2.6264,.6424,-1.7486;1.3461,-1.8001,1.6979;1.4419,-1.9478,.7356;1.3119,-.8339,1.7774;-2.8904,1.966,-.3159;-2.0671,2.4755,-.3231;-2.7684,1.3832,.456; 0.4941472 0.4412286 0.3505104 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= 1.71D-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 -1012.49778755396 -1012.49778755 1 1.009389404578e+03 -4.589585807179e+03 1.481408920167e+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. PT87.900S Tue Aug 1 20:02:24 2023 -24.53408 -24.52986 -24.52287 -19.03403 -19.02042 -19.01591 -19.01230 -19.00860 -19.00720 -19.00661 -19.00631 -19.00311 -6.74060 -1.08201 -1.04250 -1.03542 -0.92513 -0.91796 -0.91065 -0.90444 -0.89960 -0.89788 -0.89293 -0.88590 -0.88299 -0.46350 -0.44168 -0.43466 -0.43301 -0.42575 -0.41763 -0.41555 -0.41263 -0.40777 -0.40373 -0.38461 -0.38083 -0.33304 -0.32082 -0.31628 -0.30655 -0.30220 -0.29920 -0.29613 -0.29133 -0.28780 -0.28052 -0.27111 -0.26709 -0.26436 -0.25487 -0.24586 -0.22880 -0.22076 -0.21585 -0.21074 -0.20904 -0.20711 -0.20103 -0.20002 -0.19529 0.09131 0.11320 0.12828 0.13196 0.16431 0.17474 0.17935 0.18610 0.18844 0.21126 0.22063 0.22508 0.23499 0.23588 0.23726 0.24240 0.24596 0.25684 0.26710 0.26927 0.27779 0.27869 0.28098 0.28875 0.29273 0.29853 0.30428 0.31003 0.31612 0.31936 0.32269 0.32742 0.32807 0.33759 0.34071 0.34358 0.34628 0.35405 0.35766 0.36428 0.36811 0.36942 0.37449 0.38284 0.38503 0.39097 0.39383 0.39941 0.40674 0.40860 0.41571 0.42209 0.42992 0.43979 0.44936 0.45945 0.47030 0.48163 0.49644 0.50488 0.51898 0.52216 0.53672 0.55565 0.56805 0.58177 0.58869 0.59425 0.60573 0.61332 0.62106 0.62476 0.63557 0.64060 0.64260 0.64571 0.66004 0.66898 0.68025 0.69169 0.70115 0.70320 0.72089 0.72502 0.73283 0.73899 0.74853 0.75484 0.76680 0.76872 0.77472 0.80619 0.83082 0.91324 1.03998 1.05258 1.06088 1.07526 1.07714 1.08824 1.09290 1.10329 1.11102 1.11917 1.12258 1.12341 1.13338 1.14544 1.15147 1.16919 1.17290 1.17723 1.18728 1.19070 1.19589 1.20335 1.20797 1.21354 1.22804 1.27716 1.29628 1.31461 1.33384 1.35069 1.35722 1.36429 1.37547 1.38431 1.39212 1.41283 1.42162 1.42655 1.44217 1.45223 1.45736 1.46660 1.48203 1.48581 1.49565 1.50180 1.50774 1.51716 1.52068 1.53649 1.54443 1.55045 1.55872 1.56121 1.57243 1.57872 1.58647 1.59566 1.60232 1.61806 1.63891 1.65579 1.66389 1.66663 1.68153 1.69488 1.70517 1.72398 1.74731 1.76054 1.77922 1.79248 1.80977 1.81090 1.81852 1.83965 1.85403 1.87312 1.88327 1.89464 1.91725 1.94729 1.96290 1.99596 2.09361 2.13344 2.17786 2.20140 2.21565 2.24882 2.26605 2.27314 2.29594 2.30962 2.31537 2.35201 2.37142 2.38412 2.39305 2.40878 2.42439 2.43508 2.44755 2.47641 2.50373 2.55130 2.58172 2.61857 2.65835 2.70205 2.72791 2.75022 2.75239 2.77733 2.80700 2.82342 2.85361 2.85731 2.86046 2.88159 2.89008 2.90889 2.95183 3.00995 3.19385 3.20164 3.20748 3.21427 3.22601 3.23507 3.23875 3.24114 3.24343 3.24622 3.25357 3.26055 3.26679 3.27469 3.28822 3.29442 3.29477 3.30737 3.38573 3.41906 3.44466 3.45189 3.45656 3.46211 3.46879 3.48584 3.49301 3.65733 3.78747 3.79061 3.80159 3.82476 3.83908 3.85230 3.87906 3.89854 3.90229 3.92143 3.93549 3.94153 3.95504 3.97647 3.99538 4.00425 4.01452 4.02160 4.02726 4.03630 4.03842 4.04515 4.04911 4.08502 4.10067 4.12247 4.20342 4.33352 4.34776 4.50155 4.76244 4.77301 5.11465 5.12562 5.13546 5.14713 5.15684 5.16164 5.18600 5.20843 5.31070 5.46243 5.47528 5.48874 5.51311 5.53011 5.53625 5.55160 5.57794 5.60137 5.71600 5.73566 5.74930 5.77122 5.78605 5.80358 5.81523 5.82265 5.82456 6.44371 6.45318 6.50689 6.52684 6.55085 6.57499 6.59925 6.71960 6.78131 14.68549 49.98848 50.00143 50.01464 50.02709 50.03760 50.04316 50.05333 50.05558 50.09460 66.95496 66.97543 66.98081 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 1.068709 -0.412865 -0.478953 -0.418520 -1.006395 0.345992 0.317187 0.338822 0.401695 -0.758348 0.439241 -0.648622 0.352453 0.281700 0.300518 -0.724926 0.382155 -0.599882 0.249357 -0.826423 0.379717 -0.625389 0.282633 0.342256 -0.619432 0.344207 0.279108 -0.615489 0.275016 0.354476 -1.00000 2.7072 0.4962 0.9334 2.9062 -113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403 -2.8443 -5.3910 8.2353 -3.6530 0.0190 2.2403 31.5716 29.6086 15.2782 27.3150 -8.2058 31.6319 15.6184 28.2817 -11.0639 -0.5933 -2127.0910 -1731.1630 -991.4349 62.1032 109.0835 -53.4729 14.3812 -50.5611 29.9613 -685.4443 -584.1489 -471.1040 15.8752 -11.9796 -10.3259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF45 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4977876 RMSD=1.519e-09 Dipole=-0.2860521,-0.6376715,-0.904943 Quadrupole=5.5432315,-5.5430618,-0.0001697,-2.5083639,1.3693295,-0.5189072 PG=C01 [X(B1F3H17O9)] 0 -0.8007686019 -1.4376411074 0.059567681 0 -0.1955861117 -2.5272001651 -0.6196670467 0 -1.7748798335 -0.8334068818 -0.8212926371 0 -1.4812270287 -1.9015181326 1.2064275303 0 0.2173103798 -0.4649489205 0.3941930719 0 -0.2311395293 0.335637178 0.7153918665 0 0.9024379381 -2.3858118364 -2.0521318941 0 -0.5156879438 2.7122728993 -1.2918032129 0 2.1606610844 -0.4307160898 -2.0317135911 0 -1.8186666135 1.5176807744 1.0953056561 0 -1.4194713274 2.2530203029 0.5625514824 0 2.0802561541 2.497572847 0.4605711965 0 2.0149395605 1.9500095575 1.268609583 0 -2.3202087403 0.9726814379 0.4765485973 0 2.3653118789 1.881832132 -0.2327994603 0 -0.473184874 3.2423628408 -0.4720951644 0 0.439017236 3.1068868521 -0.1370502093 0 1.4314978445 -2.1317698576 -2.8309115071 0 0.7772153947 -1.8232500362 -3.4658914549 0 1.9540451128 0.3526974033 -1.4956323788 0 1.379905778 -0.00794272 -0.7775418334 0 1.7563462364 0.540644619 2.5418427077 0 1.5440768468 -0.1250569262 1.8676676069 0 0.9317684729 0.5468414585 3.0642987 0 -0.5289951461 1.2338303245 -2.5051941444 0 0.3991208117 0.989089489 -2.316438287 0 -1.0419898876 0.5433234644 -2.056831204 0 -0.9657364553 0.1406907292 3.3940571661 0 -1.0927249207 -0.7166215669 2.9622888638 0 -1.3681288562 0.7576189711 2.7554084571 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:-.8008,-1.4376,.0596;-.1956,-2.5272,-.6197;-1.7749,-.8334,-.8213;-1.4812,-1.9015,1.2064;.2173,-.4649,.3942;-.2311,.3356,.7154;.9024,-2.3858,-2.0521;-.5157,2.7123,-1.2918;2.1607,-.4307,-2.0317;-1.8187,1.5177,1.0953;-1.4195,2.253,.5626;2.0803,2.4976,.4606;2.0149,1.95,1.2686;-2.3202,.9727,.4765;2.3653,1.8818,-.2328;-.4732,3.2424,-.4721;.439,3.1069,-.1371;1.4315,-2.1318,-2.8309;.7772,-1.8233,-3.4659;1.954,.3527,-1.4956;1.3799,-.0079,-.7775;1.7563,.5406,2.5418;1.5441,-.1251,1.8677;.9318,.5468,3.0643;-.529,1.2338,-2.5052;.3991,.9891,-2.3164;-1.042,.5433,-2.0568;-.9657,.1407,3.3941;-1.0927,-.7166,2.9623;-1.3681,.7576,2.7554; 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/ CONF45 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 1086.3254580546 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) -0.0357631743 0.000000 1.419417 0.000000 1.445651 2.324598 0.000000 1.411911 2.319261 2.310572 0.000000 1.447270 2.334797 2.362623 2.368224 0.000000 1.974614 3.159032 2.472084 2.609348 0.972221 0.000000 2.873885 1.810415 3.330609 4.066277 3.184905 4.043571 0.000000 4.373701 5.292099 3.791937 5.334837 3.670778 3.123811 5.345994 0.000000 3.762635 3.455578 4.137120 5.090399 3.108506 3.722176 2.325068 4.193887 0.000000 3.292840 4.683651 3.033625 3.437606 2.927043 2.015392 5.705088 2.970369 5.423057 0.000000 3.775813 5.074056 3.401084 4.204590 3.177225 2.260940 5.809182 2.113379 5.172040 0.991921 0.000000 4.893569 5.620918 5.253634 5.708981 3.500215 3.175130 5.616794 3.139401 3.846144 4.069972 3.509743 0.000000 4.567951 5.338297 5.145661 5.202049 3.134980 2.820837 5.573538 3.679787 4.072005 3.861797 3.519306 0.978273 0.000000 2.879623 4.238500 2.289919 3.081824 2.917630 2.197062 5.297089 3.067498 5.323448 0.965106 1.567798 4.657214 4.513983 0.000000 4.596569 5.113456 4.985984 5.583993 3.242593 3.167230 4.864438 3.179824 2.936980 4.404787 3.885222 0.970132 1.543256 4.825332 0.000000 4.721484 5.778122 4.292813 5.503917 3.869289 3.149248 6.005431 0.977099 4.781324 2.691021 1.716028 2.818624 3.300150 3.076179 3.156797 0.000000 4.714707 5.690218 4.571153 5.529592 3.617925 2.975835 5.835412 1.549399 4.366743 3.023477 2.161599 1.849887 2.407857 3.541845 2.284850 0.981184 0.000000 3.717485 2.773692 4.000646 4.983682 3.828034 4.629117 0.975161 5.442898 2.015932 6.268751 6.234581 5.717129 5.814413 5.886613 4.871468 6.170343 5.973728 0.000000 3.881699 3.089156 3.806164 5.190111 4.130221 4.812557 1.526720 5.193190 2.431037 6.221330 6.137570 5.982018 6.179397 5.740566 5.167453 6.015542 5.958340 0.962533 0.000000 3.634963 3.698924 3.970700 4.917694 2.693740 3.108690 2.985800 3.421801 0.971499 4.722658 4.384970 2.905710 3.193141 4.747960 2.025374 3.910146 3.424414 2.868554 3.162530 0.000000 2.738637 2.975526 3.261285 3.963312 1.712730 2.223143 2.739857 3.355192 1.536640 4.008235 3.839833 2.881150 2.902341 4.028053 2.199777 3.753895 3.316273 2.954595 3.299364 0.987599 0.000000 4.076045 4.818387 5.066385 4.269587 2.827057 2.707037 5.513430 4.957313 4.693019 3.978415 4.115294 2.875096 1.916847 4.590250 3.141379 4.621029 3.936677 6.009477 6.529898 4.046679 3.385405 0.000000 3.238889 3.870859 4.329866 3.570086 2.011706 2.165957 4.570289 4.719675 3.959644 3.821410 4.017611 3.024169 2.210539 4.251229 3.018939 4.569830 3.960494 5.110403 5.649672 3.421712 2.652885 0.970942 0.000000 3.996031 4.928718 4.932428 3.907518 2.943405 2.629511 5.897387 5.075416 5.332461 3.519141 3.833812 3.450185 2.523220 4.177696 3.835114 4.663240 4.128592 6.494474 6.948712 4.677148 3.907474 0.976180 1.502762 0.000000 3.713304 4.220394 2.942996 4.951090 3.442277 3.356731 3.918683 1.912665 3.198304 3.835026 3.353022 4.147409 4.607180 3.488185 3.736402 2.858463 3.170725 3.908566 3.460472 2.821542 2.858441 5.583536 5.026542 5.798710 0.000000 3.601966 3.949304 3.206748 4.929696 3.081364 3.164842 3.422447 2.203659 2.280338 4.103412 3.632269 3.579598 4.048062 3.898179 3.000741 3.039697 3.039143 3.327198 3.061609 1.869895 2.079475 5.064194 4.478726 5.425092 0.978226 0.000000 2.908875 3.494275 1.989741 4.101102 2.934275 2.895830 3.515772 2.359365 3.347590 3.389479 3.150670 4.461482 4.730977 2.869879 4.090037 3.181154 3.528569 3.724710 3.300853 3.054097 2.793932 5.383168 4.747227 5.488325 0.970048 1.530655 0.000000 3.692853 4.880651 4.401449 3.036786 3.281095 2.784400 6.287628 5.364034 6.288072 2.812090 3.561634 4.841312 4.083576 3.322448 5.223174 4.980975 4.820827 7.047059 7.345328 5.699047 4.788149 2.880272 2.949517 1.968305 6.015552 5.932316 5.466270 0.000000 3.005145 4.112598 3.846357 2.153593 2.893898 2.626428 5.649008 5.494323 5.967103 3.000787 3.832007 5.163085 4.431371 3.246439 5.377599 5.277536 5.154741 6.475764 6.785485 5.504481 4.538993 3.142403 2.915625 2.388581 5.832274 5.744564 5.175094 0.968264 0.000000 3.522587 4.853455 3.935683 3.079471 3.095744 2.373285 6.176494 4.574631 6.064737 1.880590 2.654710 4.492781 3.882978 2.479095 4.912415 4.170330 4.141395 6.884290 7.068802 5.410374 4.540872 3.139273 3.169881 2.330100 5.348351 5.375907 4.828037 0.974881 1.513946 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:.7414,1.5451,.2037;1.9854,1.784,-.4368;.9998,1.1192,1.5608;-.0104,2.7389,.2589;.0379,.4981,-.5058;-.7317,.2417,.0302;3.2027,.5134,-.8627;-.48,-2.368,1.7286;2.2259,-1.5357,-1.3656;-1.9013,.2396,1.6714;-1.8374,-.7481,1.7359;-1.4763,-2.5707,-1.2417;-1.8314,-1.7497,-1.6378;-1.1477,.595,2.1584;-.528,-2.5534,-1.4455;-1.4436,-2.4103,1.5722;-1.5309,-2.5661,.6074;3.7558,-.2813,-.9786;4.0199,-.5134,-.0826;1.3198,-1.7891,-1.1235;.8713,-.921,-.9802;-2.0991,.0304,-2.2966;-1.1973,.3204,-2.0837;-2.6264,.6424,-1.7486;1.3461,-1.8001,1.6979;1.4419,-1.9478,.7356;1.3119,-.8339,1.7774;-2.8904,1.966,-.3159;-2.0671,2.4755,-.3231;-2.7684,1.3832,.456; 0.4941472 0.4412286 0.3505104 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= 1.71D-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 -1012.49778755396 -1012.49778755 1 1.009389404578e+03 -4.589585807179e+03 1.481408920167e+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. PT4213.500S Tue Aug 1 20:12:25 2023 -24.53408 -24.52986 -24.52287 -19.03403 -19.02042 -19.01591 -19.01230 -19.00860 -19.00720 -19.00661 -19.00631 -19.00311 -6.74060 -1.08201 -1.04250 -1.03542 -0.92513 -0.91796 -0.91065 -0.90444 -0.89960 -0.89788 -0.89293 -0.88590 -0.88299 -0.46350 -0.44168 -0.43466 -0.43301 -0.42575 -0.41763 -0.41555 -0.41263 -0.40777 -0.40373 -0.38461 -0.38083 -0.33304 -0.32082 -0.31628 -0.30655 -0.30220 -0.29920 -0.29613 -0.29133 -0.28780 -0.28052 -0.27111 -0.26709 -0.26436 -0.25487 -0.24586 -0.22880 -0.22076 -0.21585 -0.21074 -0.20904 -0.20711 -0.20103 -0.20002 -0.19529 0.09131 0.11320 0.12828 0.13196 0.16431 0.17474 0.17935 0.18610 0.18844 0.21126 0.22063 0.22508 0.23499 0.23588 0.23726 0.24240 0.24596 0.25684 0.26710 0.26927 0.27779 0.27869 0.28098 0.28875 0.29273 0.29853 0.30428 0.31003 0.31612 0.31936 0.32269 0.32742 0.32807 0.33759 0.34071 0.34358 0.34628 0.35405 0.35766 0.36428 0.36811 0.36942 0.37449 0.38284 0.38503 0.39097 0.39383 0.39941 0.40674 0.40860 0.41571 0.42209 0.42992 0.43979 0.44936 0.45945 0.47030 0.48163 0.49644 0.50488 0.51898 0.52216 0.53672 0.55565 0.56805 0.58177 0.58869 0.59425 0.60573 0.61332 0.62106 0.62476 0.63557 0.64060 0.64260 0.64571 0.66004 0.66898 0.68025 0.69169 0.70115 0.70320 0.72089 0.72502 0.73283 0.73899 0.74853 0.75484 0.76680 0.76872 0.77472 0.80619 0.83082 0.91324 1.03998 1.05258 1.06088 1.07526 1.07714 1.08824 1.09290 1.10329 1.11102 1.11917 1.12258 1.12341 1.13338 1.14544 1.15147 1.16919 1.17290 1.17723 1.18728 1.19070 1.19589 1.20335 1.20797 1.21354 1.22804 1.27716 1.29628 1.31461 1.33384 1.35069 1.35722 1.36429 1.37547 1.38431 1.39212 1.41283 1.42162 1.42655 1.44217 1.45223 1.45736 1.46660 1.48203 1.48581 1.49565 1.50180 1.50774 1.51716 1.52068 1.53649 1.54443 1.55045 1.55872 1.56121 1.57243 1.57872 1.58647 1.59566 1.60232 1.61806 1.63891 1.65579 1.66389 1.66663 1.68153 1.69488 1.70517 1.72398 1.74731 1.76054 1.77922 1.79248 1.80977 1.81090 1.81852 1.83965 1.85403 1.87312 1.88327 1.89464 1.91725 1.94729 1.96290 1.99596 2.09361 2.13344 2.17786 2.20140 2.21565 2.24882 2.26605 2.27314 2.29594 2.30962 2.31537 2.35201 2.37142 2.38412 2.39305 2.40878 2.42439 2.43508 2.44755 2.47641 2.50373 2.55130 2.58172 2.61857 2.65835 2.70205 2.72791 2.75022 2.75239 2.77733 2.80700 2.82342 2.85361 2.85731 2.86046 2.88159 2.89008 2.90889 2.95183 3.00995 3.19385 3.20164 3.20748 3.21427 3.22601 3.23507 3.23875 3.24114 3.24343 3.24622 3.25357 3.26055 3.26679 3.27469 3.28822 3.29442 3.29477 3.30737 3.38573 3.41906 3.44466 3.45189 3.45656 3.46211 3.46879 3.48584 3.49301 3.65733 3.78747 3.79061 3.80159 3.82476 3.83908 3.85230 3.87906 3.89854 3.90229 3.92143 3.93549 3.94153 3.95504 3.97647 3.99538 4.00425 4.01452 4.02160 4.02726 4.03630 4.03842 4.04515 4.04911 4.08502 4.10067 4.12247 4.20342 4.33352 4.34776 4.50155 4.76244 4.77301 5.11465 5.12562 5.13546 5.14713 5.15684 5.16164 5.18600 5.20843 5.31070 5.46243 5.47528 5.48874 5.51311 5.53011 5.53625 5.55160 5.57794 5.60137 5.71600 5.73566 5.74930 5.77122 5.78605 5.80358 5.81523 5.82265 5.82456 6.44371 6.45318 6.50689 6.52684 6.55085 6.57499 6.59925 6.71960 6.78131 14.68549 49.98848 50.00143 50.01464 50.02709 50.03760 50.04316 50.05333 50.05558 50.09460 66.95496 66.97543 66.98081 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 1.068709 -0.412865 -0.478953 -0.418520 -1.006395 0.345992 0.317187 0.338822 0.401695 -0.758348 0.439241 -0.648622 0.352453 0.281700 0.300518 -0.724926 0.382155 -0.599882 0.249357 -0.826423 0.379717 -0.625389 0.282633 0.342256 -0.619432 0.344207 0.279108 -0.615489 0.275016 0.354476 -1.00000 2.7072 0.4962 0.9334 2.9062 -113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403 -2.8443 -5.3910 8.2353 -3.6530 0.0190 2.2403 31.5716 29.6086 15.2782 27.3150 -8.2058 31.6319 15.6184 28.2817 -11.0639 -0.5933 -2127.0910 -1731.1630 -991.4349 62.1032 109.0835 -53.4729 14.3812 -50.5611 29.9613 -685.4443 -584.1489 -471.1040 15.8752 -11.9796 -10.3259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF45 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4977876 RMSD=1.519e-09 Dipole=-0.2860521,-0.6376715,-0.904943 Quadrupole=5.5432315,-5.5430618,-0.0001697,-2.5083639,1.3693295,-0.5189072 PG=C01 [X(B1F3H17O9)] 0 -0.8007686019 -1.4376411074 0.059567681 0 -0.1955861117 -2.5272001651 -0.6196670467 0 -1.7748798335 -0.8334068818 -0.8212926371 0 -1.4812270287 -1.9015181326 1.2064275303 0 0.2173103798 -0.4649489205 0.3941930719 0 -0.2311395293 0.335637178 0.7153918665 0 0.9024379381 -2.3858118364 -2.0521318941 0 -0.5156879438 2.7122728993 -1.2918032129 0 2.1606610844 -0.4307160898 -2.0317135911 0 -1.8186666135 1.5176807744 1.0953056561 0 -1.4194713274 2.2530203029 0.5625514824 0 2.0802561541 2.497572847 0.4605711965 0 2.0149395605 1.9500095575 1.268609583 0 -2.3202087403 0.9726814379 0.4765485973 0 2.3653118789 1.881832132 -0.2327994603 0 -0.473184874 3.2423628408 -0.4720951644 0 0.439017236 3.1068868521 -0.1370502093 0 1.4314978445 -2.1317698576 -2.8309115071 0 0.7772153947 -1.8232500362 -3.4658914549 0 1.9540451128 0.3526974033 -1.4956323788 0 1.379905778 -0.00794272 -0.7775418334 0 1.7563462364 0.540644619 2.5418427077 0 1.5440768468 -0.1250569262 1.8676676069 0 0.9317684729 0.5468414585 3.0642987 0 -0.5289951461 1.2338303245 -2.5051941444 0 0.3991208117 0.989089489 -2.316438287 0 -1.0419898876 0.5433234644 -2.056831204 0 -0.9657364553 0.1406907292 3.3940571661 0 -1.0927249207 -0.7166215669 2.9622888638 0 -1.3681288562 0.7576189711 2.7554084571 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:-.8008,-1.4376,.0596;-.1956,-2.5272,-.6197;-1.7749,-.8334,-.8213;-1.4812,-1.9015,1.2064;.2173,-.4649,.3942;-.2311,.3356,.7154;.9024,-2.3858,-2.0521;-.5157,2.7123,-1.2918;2.1607,-.4307,-2.0317;-1.8187,1.5177,1.0953;-1.4195,2.253,.5626;2.0803,2.4976,.4606;2.0149,1.95,1.2686;-2.3202,.9727,.4765;2.3653,1.8818,-.2328;-.4732,3.2424,-.4721;.439,3.1069,-.1371;1.4315,-2.1318,-2.8309;.7772,-1.8233,-3.4659;1.954,.3527,-1.4956;1.3799,-.0079,-.7775;1.7563,.5406,2.5418;1.5441,-.1251,1.8677;.9318,.5468,3.0643;-.529,1.2338,-2.5052;.3991,.9891,-2.3164;-1.042,.5433,-2.0568;-.9657,.1407,3.3941;-1.0927,-.7166,2.9623;-1.3681,.7576,2.7554; 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/ CONF45 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 1086.3254580546 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) -0.0357631743 0.000000 1.419417 0.000000 1.445651 2.324598 0.000000 1.411911 2.319261 2.310572 0.000000 1.447270 2.334797 2.362623 2.368224 0.000000 1.974614 3.159032 2.472084 2.609348 0.972221 0.000000 2.873885 1.810415 3.330609 4.066277 3.184905 4.043571 0.000000 4.373701 5.292099 3.791937 5.334837 3.670778 3.123811 5.345994 0.000000 3.762635 3.455578 4.137120 5.090399 3.108506 3.722176 2.325068 4.193887 0.000000 3.292840 4.683651 3.033625 3.437606 2.927043 2.015392 5.705088 2.970369 5.423057 0.000000 3.775813 5.074056 3.401084 4.204590 3.177225 2.260940 5.809182 2.113379 5.172040 0.991921 0.000000 4.893569 5.620918 5.253634 5.708981 3.500215 3.175130 5.616794 3.139401 3.846144 4.069972 3.509743 0.000000 4.567951 5.338297 5.145661 5.202049 3.134980 2.820837 5.573538 3.679787 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3.198304 3.835026 3.353022 4.147409 4.607180 3.488185 3.736402 2.858463 3.170725 3.908566 3.460472 2.821542 2.858441 5.583536 5.026542 5.798710 0.000000 3.601966 3.949304 3.206748 4.929696 3.081364 3.164842 3.422447 2.203659 2.280338 4.103412 3.632269 3.579598 4.048062 3.898179 3.000741 3.039697 3.039143 3.327198 3.061609 1.869895 2.079475 5.064194 4.478726 5.425092 0.978226 0.000000 2.908875 3.494275 1.989741 4.101102 2.934275 2.895830 3.515772 2.359365 3.347590 3.389479 3.150670 4.461482 4.730977 2.869879 4.090037 3.181154 3.528569 3.724710 3.300853 3.054097 2.793932 5.383168 4.747227 5.488325 0.970048 1.530655 0.000000 3.692853 4.880651 4.401449 3.036786 3.281095 2.784400 6.287628 5.364034 6.288072 2.812090 3.561634 4.841312 4.083576 3.322448 5.223174 4.980975 4.820827 7.047059 7.345328 5.699047 4.788149 2.880272 2.949517 1.968305 6.015552 5.932316 5.466270 0.000000 3.005145 4.112598 3.846357 2.153593 2.893898 2.626428 5.649008 5.494323 5.967103 3.000787 3.832007 5.163085 4.431371 3.246439 5.377599 5.277536 5.154741 6.475764 6.785485 5.504481 4.538993 3.142403 2.915625 2.388581 5.832274 5.744564 5.175094 0.968264 0.000000 3.522587 4.853455 3.935683 3.079471 3.095744 2.373285 6.176494 4.574631 6.064737 1.880590 2.654710 4.492781 3.882978 2.479095 4.912415 4.170330 4.141395 6.884290 7.068802 5.410374 4.540872 3.139273 3.169881 2.330100 5.348351 5.375907 4.828037 0.974881 1.513946 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:.7414,1.5451,.2037;1.9854,1.784,-.4368;.9998,1.1192,1.5608;-.0104,2.7389,.2589;.0379,.4981,-.5058;-.7317,.2417,.0302;3.2027,.5134,-.8627;-.48,-2.368,1.7286;2.2259,-1.5357,-1.3656;-1.9013,.2396,1.6714;-1.8374,-.7481,1.7359;-1.4763,-2.5707,-1.2417;-1.8314,-1.7497,-1.6378;-1.1477,.595,2.1584;-.528,-2.5534,-1.4455;-1.4436,-2.4103,1.5722;-1.5309,-2.5661,.6074;3.7558,-.2813,-.9786;4.0199,-.5134,-.0826;1.3198,-1.7891,-1.1235;.8713,-.921,-.9802;-2.0991,.0304,-2.2966;-1.1973,.3204,-2.0837;-2.6264,.6424,-1.7486;1.3461,-1.8001,1.6979;1.4419,-1.9478,.7356;1.3119,-.8339,1.7774;-2.8904,1.966,-.3159;-2.0671,2.4755,-.3231;-2.7684,1.3832,.456; 0.4941472 0.4412286 0.3505104 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= 4.29D-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 -1012.50445349225 -1012.54784723972 -0.043393747462 -1012.54812915757 -0.000281917852 -1012.54855777212 -0.000428614553 -1012.54858827230 -0.000030500176 -1012.54858928975 -0.000001017458 -1012.54858942291 -0.000000133159 -1012.54858943642 -0.000000013510 -1012.54858943672 -0.000000000296 -1012.54858943679 -0.000000000075 -1012.54858944 10 1.009226691224e+03 -4.590003921327e+03 1.481938945785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.39539 5.40478 5.41826 5.43394 5.43821 5.44697 5.45411 5.46690 5.47747 5.48644 5.50013 5.50979 5.52776 5.54121 5.54752 5.55306 5.56252 5.56831 5.57797 5.58665 5.59599 5.61257 5.62525 5.67231 5.69642 5.70176 5.70442 5.71102 5.71635 5.72071 5.72273 5.72467 5.73189 5.74229 5.75351 5.75786 5.77174 5.79086 5.81129 5.82146 5.83360 5.85995 5.86118 5.86432 5.87233 5.91413 5.93749 5.94967 5.96860 5.98120 5.99387 6.04388 6.11049 6.23201 6.55028 6.60479 6.60884 6.66696 6.70227 6.72412 6.77001 6.77531 6.78146 6.78699 6.81335 6.84177 6.85239 6.87447 6.89444 6.97916 6.99405 7.03565 7.06065 7.08436 7.09138 7.09268 7.10051 7.11719 7.12689 7.13509 7.14468 7.15606 7.16450 7.17360 7.18368 7.19067 7.21243 7.22124 7.24136 7.24774 7.25632 7.27723 7.37786 7.46572 7.48276 7.50782 7.55813 7.58121 7.80211 8.16031 8.17840 14.45012 14.46243 14.48146 14.48536 14.48761 14.49024 14.49565 14.49854 14.50110 14.50580 14.51400 14.52397 14.52902 14.53208 14.53621 14.54120 14.55332 14.56546 14.56785 14.58481 14.59427 14.60710 14.62053 14.62712 14.64546 14.66902 14.74934 14.76825 14.77179 14.79818 14.80085 14.80869 14.81676 14.82490 14.83842 14.86051 15.13142 15.18619 15.18881 15.19057 15.19652 15.20859 15.22118 15.22901 15.24247 16.15269 19.47386 19.48499 19.50321 19.50750 19.51228 19.52244 19.52779 19.55183 19.58018 19.59906 19.63244 19.69425 19.70507 19.74284 19.76595 50.11243 50.13204 50.14149 50.15366 50.16421 50.17732 50.18148 50.19589 50.32048 67.12917 67.19738 67.20629 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 1.424051 -0.506500 -0.519369 -0.545627 -1.011514 0.328904 0.358511 0.333485 0.317340 -0.739088 0.444742 -0.644141 0.355032 0.257583 0.281500 -0.737427 0.380115 -0.596229 0.224944 -0.831126 0.492238 -0.677463 0.298290 0.343732 -0.665057 0.374111 0.274479 -0.627874 0.265381 0.346978 -1.00000 2.4551 0.3254 0.8696 2.6248 -111.8798 -114.5598 -101.3296 -3.5336 -0.0970 2.0468 -2.6234 -5.3034 7.9268 -3.5336 -0.0970 2.0468 28.0850 27.3296 15.1695 26.1382 -9.0273 29.2290 15.5449 26.7513 -10.5133 -0.2158 -2101.9873 -1715.4482 -984.0663 56.2880 102.2330 -49.2695 13.1862 -48.4377 27.3440 -675.2353 -573.1236 -465.7475 14.8443 -11.2159 -9.6268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF45 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5485894 RMSD=4.168e-09 Dipole=-0.2451573,-0.5381336,-0.8466091 Quadrupole=5.2733713,-5.2988215,0.0254503,-2.5409209,1.2845744,-0.4632142 PG=C01 [X(B1F3H17O9)] 0 -0.8007686019 -1.4376411074 0.059567681 0 -0.1955861117 -2.5272001651 -0.6196670467 0 -1.7748798335 -0.8334068818 -0.8212926371 0 -1.4812270287 -1.9015181326 1.2064275303 0 0.2173103798 -0.4649489205 0.3941930719 0 -0.2311395293 0.335637178 0.7153918665 0 0.9024379381 -2.3858118364 -2.0521318941 0 -0.5156879438 2.7122728993 -1.2918032129 0 2.1606610844 -0.4307160898 -2.0317135911 0 -1.8186666135 1.5176807744 1.0953056561 0 -1.4194713274 2.2530203029 0.5625514824 0 2.0802561541 2.497572847 0.4605711965 0 2.0149395605 1.9500095575 1.268609583 0 -2.3202087403 0.9726814379 0.4765485973 0 2.3653118789 1.881832132 -0.2327994603 0 -0.473184874 3.2423628408 -0.4720951644 0 0.439017236 3.1068868521 -0.1370502093 0 1.4314978445 -2.1317698576 -2.8309115071 0 0.7772153947 -1.8232500362 -3.4658914549 0 1.9540451128 0.3526974033 -1.4956323788 0 1.379905778 -0.00794272 -0.7775418334 0 1.7563462364 0.540644619 2.5418427077 0 1.5440768468 -0.1250569262 1.8676676069 0 0.9317684729 0.5468414585 3.0642987 0 -0.5289951461 1.2338303245 -2.5051941444 0 0.3991208117 0.989089489 -2.316438287 0 -1.0419898876 0.5433234644 -2.056831204 0 -0.9657364553 0.1406907292 3.3940571661 0 -1.0927249207 -0.7166215669 2.9622888638 0 -1.3681288562 0.7576189711 2.7554084571