Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF52 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:-.9124,-1.028,.1385;-2.1704,-.8014,.7099;.0418,-1.0299,1.19;-.8828,-2.2985,-.471;-.6395,.0367,-.8156;.0518,-.1865,-1.4613;-1.2351,.95,2.4386;2.4051,1.3287,-.0087;1.8956,-2.1601,-1.894;1.7173,-.3383,-2.3451;2.2909,.1205,-1.657;-1.9647,3.5,.5819;-1.0341,3.4776,.3315;1.8844,.0984,-3.1808;-2.3869,2.8842,-.0485;3.0766,.7531,-.4245;3.1269,-.0437,.1484;-.9948,1.8473,2.6849;-1.5162,2.4195,2.0937;1.8838,-2.9774,-1.3697;.9721,-3.0233,-1.0593;.7907,2.1253,.4375;.493,2.0269,1.3576;.2662,1.4441,-.026;-2.9245,1.5278,-1.1529;-3.4442,.9647,-.5742;-2.0866,1.0267,-1.2132;2.8535,-1.627,.934;1.9681,-1.4556,1.2778;2.6741,-2.2121,.1746; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229304/Gau-25675.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229304/" 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/ CONF52 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 R33 1 1 1 1 3 5 5 5 6 7 8 8 9 9 10 10 11 12 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 29 6 24 27 10 18 16 22 10 20 11 14 16 13 15 19 25 17 28 19 23 21 30 23 24 26 27 29 30 1.4001 1.4198 1.4095 1.4554 1.9748 0.972 1.8505 1.7978 1.8916 0.961 0.9773 1.8548 1.8853 0.9711 1.0065 0.9576 1.5926 0.9639 0.9772 1.9115 1.8299 0.9828 1.7885 0.9741 2.0019 0.9642 1.896 0.972 0.9767 0.9602 0.9782 0.9651 0.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 1 6 6 24 5 16 10 6 6 6 9 9 11 13 13 15 8 8 11 7 7 19 12 9 9 21 8 8 23 18 15 15 26 5 17 17 29 3 20 1 1 1 1 1 1 3 5 5 5 5 5 5 6 8 9 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 19 20 20 20 22 22 22 23 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 29 6 24 27 24 27 27 10 22 20 9 11 14 11 14 14 15 19 19 11 17 17 19 23 23 18 21 30 30 23 24 24 22 26 27 27 25 29 30 30 28 28 107.5667 109.9542 108.5182 107.7493 111.1257 111.8387 133.5324 113.6358 111.6182 113.3823 96.3156 123.504 93.9849 162.7647 162.4325 160.273 92.8112 98.3813 121.6535 102.8855 129.2702 106.8182 103.5822 88.0468 104.7978 102.9636 105.3448 98.8767 105.0178 95.72 86.7135 159.6596 103.0281 95.4529 98.6966 116.7943 93.078 102.3581 149.8036 103.2919 99.5078 101.5537 163.3272 98.0175 102.5417 102.4252 156.5399 162.3583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 10 12 16 5 10 12 16 5 11 15 17 24 11 15 17 24 16 25 28 22 16 25 28 22 1 3 1 7 1 3 1 7 -1 -1 -1 -1 -2 -2 -2 -2 172.7343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8717 167.1749 178.4803 177.8183 182.6479 172.0094 174.9292 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 4 5 2 2 2 3 3 3 4 4 4 1 1 24 27 1 1 6 6 27 27 1 6 24 5 5 5 22 22 16 16 20 20 20 10 10 6 6 9 9 14 14 13 13 19 19 13 15 8 8 11 11 7 23 7 19 9 21 8 24 15 26 17 30 17 29 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 22 22 25 25 28 28 28 28 3 3 3 5 5 5 5 5 5 5 5 5 29 6 6 6 22 22 22 22 22 22 27 27 27 10 10 10 16 16 22 22 10 10 10 20 20 16 16 16 16 16 16 25 25 25 25 19 19 28 28 28 28 19 19 23 23 30 30 23 23 27 27 29 29 30 30 29 29 29 6 24 27 6 24 27 6 24 27 28 10 10 10 8 23 8 23 8 23 25 25 25 9 11 14 11 17 23 24 6 11 14 21 30 8 17 8 17 8 17 26 27 26 27 18 18 29 30 29 30 12 12 22 22 28 28 18 18 5 5 3 3 20 20 172.5284 54.0265 -68.8211 -160.7283 91.6581 -12.9844 81.1953 -26.4183 -131.0608 -39.2643 -146.8779 108.4796 14.9622 -96.295 20.6443 119.6839 90.0647 -27.4762 -27.8461 -145.387 -152.4656 89.9935 38.379 -177.52 -77.2458 106.3595 2.8905 -112.8566 13.0815 -90.0606 117.3588 11.8572 -44.2126 55.0488 179.8294 57.109 -43.1437 -27.2505 80.0032 -120.9782 -13.7245 99.4025 -153.3438 130.9382 27.567 41.3826 -61.9886 -11.2897 92.2447 19.479 122.9714 -83.8725 19.62 -94.0048 1.0413 71.6493 -33.1298 54.0224 -50.082 -147.4031 -47.4858 64.902 -40.8917 61.3241 -43.4842 -60.9424 40.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1072.2884541014 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= 1.28D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 25 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00270 0.00352 0.00574 0.00653 0.00706 0.00810 0.00893 0.01003 0.01330 0.01414 0.01701 0.02048 0.02249 0.02386 0.02764 0.02958 0.03196 0.03352 0.03746 0.04036 0.04503 0.04561 0.04922 0.04985 0.05055 0.05271 0.05482 0.05618 0.05711 0.05821 0.06091 0.06445 0.06742 0.06855 0.07025 0.07491 0.07823 0.07981 0.08192 0.08419 0.08673 0.08809 0.09442 0.09557 0.10045 0.10285 0.10491 0.10718 0.11574 0.11908 0.13156 0.13777 0.14829 0.16024 0.16263 0.17374 0.18085 0.18463 0.19844 0.20151 0.21440 0.22527 0.36384 0.40242 0.42294 0.44466 0.44692 0.47112 0.48900 0.49970 0.50159 0.50925 0.51133 0.51572 0.52029 0.52534 0.53507 0.54707 0.55084 0.55389 0.55536 0.55943 0.58041 -1.94519245e-07 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 R33 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 A55 A56 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.66177 2.73696 2.68390 2.74228 3.66831 1.83731 3.45744 3.51263 3.63811 1.83080 1.85289 3.48746 3.60567 1.83920 1.89768 1.81535 3.10325 1.83158 1.85003 3.71868 3.52631 1.85895 3.44118 1.84357 3.61862 1.83402 3.56397 1.84863 1.85517 1.82547 1.84901 1.83365 1.84930 1.86873 1.92263 1.91801 1.87675 1.92761 1.94809 2.13310 1.97752 1.99553 1.88877 1.74012 2.20365 1.61602 2.82177 2.80742 2.76570 1.58249 1.70275 2.15173 1.81155 2.25558 1.86802 1.80459 1.54222 1.90264 1.81975 1.81499 1.73319 1.84370 1.63321 1.54913 2.65484 1.79584 1.70026 1.69535 1.95855 1.62604 1.79024 2.65839 1.81676 1.71141 1.74866 2.72997 1.80253 1.80149 1.80027 2.82091 2.82101 2.97022 2.92441 2.88005 3.12666 3.07778 3.24445 3.01866 3.07942 3.01498 0.94915 -1.18032 -2.58170 1.72334 -0.04994 1.64360 -0.33455 -2.10782 -0.44329 -2.42144 2.08847 0.16059 -1.89984 0.22818 1.98228 1.69640 -0.27654 -0.40692 -2.37986 -2.63522 1.67502 0.49886 2.92978 -1.53777 1.93699 0.12167 -1.90535 0.61952 -1.18877 1.68086 -0.15097 -0.69217 1.01744 -3.06409 0.99970 -0.73009 -0.53747 1.31094 -2.12790 -0.27949 1.69923 -2.73556 2.23559 0.46590 0.66675 -1.10294 0.00848 1.81679 0.38207 2.22017 -1.44280 0.39531 -1.76892 -0.13937 1.15068 -0.69223 0.84298 -0.97336 -2.39293 -0.66933 1.24008 -0.60962 1.11771 -0.75398 -1.02495 0.84753 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 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-0.00065 0.00030 0.00034 0.00019 0.00037 0.00029 0.00046 -0.00004 -0.00023 0.00044 0.00043 0.00017 0.00010 -0.00088 -0.00078 0.00010 -0.00013 -0.00134 -0.00168 -0.00023 0.00008 2.66173 2.73682 2.68388 2.74245 3.66753 1.83729 3.45739 3.51288 3.63882 1.83079 1.85287 3.48782 3.60603 1.83919 1.89768 1.81535 3.10322 1.83160 1.84996 3.71857 3.52741 1.85898 3.44090 1.84356 3.61898 1.83402 3.56445 1.84866 1.85519 1.82547 1.84899 1.83367 1.84927 1.86887 1.92262 1.91789 1.87684 1.92754 1.94808 2.13294 1.97743 1.99547 1.88900 1.73967 2.20409 1.61577 2.82229 2.80745 2.76544 1.58245 1.70262 2.15145 1.81161 2.25587 1.86805 1.80453 1.54262 1.90211 1.81965 1.81494 1.73323 1.84373 1.63313 1.54875 2.65516 1.79585 1.70044 1.69546 1.95782 1.62631 1.79024 2.65823 1.81691 1.71172 1.74869 2.72936 1.80272 1.80173 1.80034 2.82135 2.82037 2.97018 2.92443 2.88003 3.12679 3.07775 3.24471 3.01867 3.07927 3.01449 0.94856 -1.18092 -2.58216 1.72355 -0.04952 1.64309 -0.33438 -2.10745 -0.44386 -2.42133 2.08879 0.16242 -1.90015 0.22748 1.98104 1.69593 -0.27631 -0.40696 -2.37919 -2.63555 1.67540 0.49901 2.93073 -1.53749 1.93791 0.12253 -1.90428 0.61902 -1.18926 1.68164 -0.15020 -0.69196 1.01751 -3.06365 0.99974 -0.73022 -0.53760 1.31074 -2.12796 -0.27962 1.69871 -2.73614 2.23537 0.46556 0.66623 -1.10358 0.00878 1.81714 0.38226 2.22053 -1.44251 0.39577 -1.76896 -0.13960 1.15112 -0.69180 0.84315 -0.97326 -2.39381 -0.67012 1.24018 -0.60975 1.11637 -0.75566 -1.02518 0.84761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001349 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.698589e-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 R33 1 1 1 1 3 5 5 5 6 7 8 8 9 9 10 10 11 12 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 29 6 24 27 10 18 16 22 10 20 11 14 16 13 15 19 25 17 28 19 23 21 30 23 24 26 27 29 30 1.4085 1.4483 1.4203 1.4512 1.9412 0.9723 1.8296 1.8588 1.9252 0.9688 0.9805 1.8455 1.908 0.9733 1.0042 0.9606 1.6422 0.9692 0.979 1.9678 1.866 0.9837 1.821 0.9756 1.9149 0.9705 1.886 0.9783 0.9817 0.966 0.9785 0.9703 0.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 1 6 6 24 5 16 10 6 6 6 9 9 11 13 13 15 8 8 11 7 7 19 12 9 9 21 8 8 23 18 15 15 26 5 17 17 29 3 20 1 1 1 1 1 1 3 5 5 5 5 5 5 6 8 9 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 19 20 20 20 22 22 22 23 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 29 6 24 27 24 27 27 10 22 20 9 11 14 11 14 14 15 19 19 11 17 17 19 23 23 18 21 30 30 23 24 24 22 26 27 27 25 29 30 30 28 28 107.0704 110.1587 109.8937 107.5299 110.4437 111.6174 122.2174 113.3033 114.3355 108.2188 99.7014 126.2598 92.5912 161.6756 160.8534 158.463 90.6702 97.5607 123.2848 103.7944 129.2354 107.0299 103.3955 88.3629 109.013 104.2641 103.9911 99.3045 105.6363 93.5758 88.7588 152.1112 102.8938 97.4179 97.1364 112.2166 93.1652 102.573 152.3144 104.0926 98.0567 100.1911 156.4157 103.2774 103.2179 103.1476 161.6262 161.632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 10 12 16 5 10 12 16 11 15 17 24 11 15 17 16 25 28 22 16 25 28 1 3 1 7 1 3 1 -1 -1 -1 -1 -2 -2 -2 170.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.5561 165.0147 179.1445 176.3436 185.8931 172.9563 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 4 5 2 2 2 3 3 3 4 4 4 1 1 24 27 1 1 6 6 27 27 1 6 24 5 5 5 22 22 16 16 20 20 20 10 10 6 6 9 9 14 14 13 13 19 19 13 15 8 8 11 11 7 23 7 19 9 21 8 24 15 26 17 30 17 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 22 22 25 25 28 28 28 3 3 3 5 5 5 5 5 5 5 5 5 29 6 6 6 22 22 22 22 22 22 27 27 27 10 10 10 16 16 22 22 10 10 10 20 20 16 16 16 16 16 16 25 25 25 25 19 19 28 28 28 28 19 19 23 23 30 30 23 23 27 27 29 29 30 29 29 29 6 24 27 6 24 27 6 24 27 28 10 10 10 8 23 8 23 8 23 25 25 25 9 11 14 11 17 23 24 6 11 14 21 30 8 17 8 17 8 17 26 27 26 27 18 18 29 30 29 30 12 12 22 22 28 28 18 18 5 5 3 3 20 172.7454 54.3823 -67.6276 -147.9205 98.7399 -2.8613 94.1715 -19.1681 -120.7692 -25.3986 -138.7382 119.6606 9.2012 -108.8527 13.0736 113.5761 97.1964 -15.8447 -23.3145 -136.3557 -150.9871 95.9718 28.5824 167.8643 -88.1078 110.9814 6.9709 -109.1683 35.4958 -68.1117 96.3064 -8.65 -39.6582 58.295 -175.5593 57.2786 -41.8311 -30.7945 75.1111 -121.9195 -16.0138 97.3585 -156.7358 128.0897 26.694 38.202 -63.1936 0.4857 104.0946 21.8908 127.2062 -82.6661 22.6493 -101.3517 -7.9855 65.929 -39.6619 48.2992 -55.7695 -137.1045 -38.35 71.0513 -34.9289 64.0403 -43.2 -58.7255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339443846 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:-.9124,-1.028,.1385;-2.1704,-.8014,.7099;.0418,-1.0299,1.19;-.8827,-2.2985,-.471;-.6395,.0367,-.8156;.0518,-.1865,-1.4613;-1.2351,.95,2.4386;2.4051,1.3287,-.0087;1.8956,-2.1601,-1.894;1.7173,-.3383,-2.3451;2.2909,.1205,-1.657;-1.9647,3.5,.5819;-1.0341,3.4776,.3315;1.8844,.0984,-3.1808;-2.3869,2.8842,-.0485;3.0766,.7531,-.4245;3.1269,-.0438,.1484;-.9948,1.8473,2.6849;-1.5162,2.4195,2.0937;1.8838,-2.9774,-1.3697;.9721,-3.0233,-1.0593;.7907,2.1253,.4375;.493,2.0269,1.3576;.2662,1.4441,-.026;-2.9245,1.5278,-1.153;-3.4442,.9647,-.5742;-2.0866,1.0267,-1.2132;2.8535,-1.627,.934;1.9681,-1.4556,1.2778;2.6741,-2.2121,.1746; 0.000000 1.400130 0.000000 1.419850 2.275158 0.000000 1.409483 2.300863 2.285343 0.000000 1.455421 2.317982 2.371456 2.372996 0.000000 2.048717 3.167084 2.782192 2.512931 0.971955 0.000000 3.050705 2.632578 2.666342 4.375217 3.431954 4.261080 0.000000 4.072077 5.097964 3.547581 4.917390 3.404441 3.153429 4.402703 0.000000 3.646651 5.015896 3.771625 3.124681 3.523612 2.735335 6.184304 3.998239 0.000000 3.682323 4.966069 3.972717 3.757010 2.834554 1.891576 5.767161 2.951440 1.885256 0.000000 3.847604 5.133738 3.806206 4.162961 3.049962 2.268487 5.467591 2.046918 2.326680 1.006466 0.000000 4.669704 4.308165 4.991503 5.991798 3.962745 4.672355 3.237566 4.915113 7.284816 6.070981 5.877372 0.000000 4.511375 4.443457 4.712991 5.833583 3.648479 4.221241 3.296875 4.069626 6.732009 5.412533 5.126394 0.963947 0.000000 4.484312 5.691126 4.875684 4.554749 3.459544 2.529107 6.483395 3.442019 2.599392 0.957645 1.577277 6.367445 5.680926 0.000000 4.184954 3.768988 4.769904 5.413045 3.427789 4.167968 3.354612 5.038297 6.869512 5.701127 5.666269 0.977232 1.525325 5.984608 0.000000 4.404717 5.588773 3.872475 4.999110 3.804659 3.332713 5.179462 0.977269 3.470011 2.593727 1.592640 5.828558 4.989181 3.073613 5.876385 0.000000 4.157513 5.380592 3.402271 4.641654 3.888639 3.473868 5.025874 1.558605 3.188501 2.879479 1.996355 6.218510 5.454124 3.556402 6.246054 0.982789 0.000000 3.841592 3.506845 3.404023 5.211487 3.956961 4.735229 0.960998 4.368495 6.736469 6.118262 5.712233 2.845072 2.863259 6.764249 3.237994 5.238496 5.195967 0.000000 4.009033 3.566081 3.891315 5.407262 3.861353 4.678426 1.535407 4.581109 6.965276 6.145231 5.817820 1.911509 2.111270 6.691192 2.358612 5.496524 5.604463 0.974083 0.000000 3.727408 5.049368 3.706407 2.987014 3.969712 3.339701 6.297179 4.546036 0.971099 2.818488 3.137673 7.783014 7.285252 3.569419 7.371674 4.028990 3.529314 6.928414 7.258168 0.000000 2.994571 4.235833 3.146172 2.076491 3.467013 3.009327 5.735330 4.700811 1.514879 3.068863 3.461211 7.339706 6.944144 3.883085 6.870402 4.369615 3.870365 6.450596 6.764399 0.964196 0.000000 3.596299 4.172280 3.329059 4.816252 2.824548 3.081552 3.080508 1.854776 5.002196 3.830297 3.264522 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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:.102,-1.3823,-.385;1.2695,-2.136,-.6147;-.0617,-.4959,-1.5187;-1.0317,-2.2367,-.3428;.2411,-.6175,.8404;-.5998,-.4895,1.3114;1.5861,.5033,-2.0226;-.8361,2.5924,.566;-3.2789,-.6375,.8283;-2.177,.3369,2.0436;-2.0719,1.234,1.6049;3.7409,1.0524,.4203;3.0194,1.6235,.7246;-2.3013,.4958,2.9828;3.567,.2043,.8774;-1.8119,2.5439,.6491;-2.1059,2.1725,-.2131;2.1799,1.2673,-1.9744;2.8865,1.0124,-1.3519;-3.5602,-1.0505,-.007;-2.8286,-1.6562,-.2062;.9289,2.0741,.4184;1.2342,2.0615,-.5109;.7224,1.1295,.5883;2.8141,-1.33,1.6266;2.8115,-1.9687,.9018;1.8781,-1.0455,1.61;-2.4934,1.0427,-1.5876;-1.6473,.5985,-1.7562;-3.0296,.345,-1.1593; 0.5977426 0.3784328 0.3279970 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= 1.36D-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 -3.02464651e-01 -1.55596441e-01 1.16106734e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000620859 0.001485433 -0.003333049 -0.008555802 0.004398062 0.003072881 0.008040499 0.001293651 0.007013071 0.003107499 -0.006682200 -0.005284667 0.001003210 0.004150133 -0.001536700 0.000137722 -0.001467991 -0.000261757 -0.001286406 -0.005266551 -0.001039545 -0.001195895 0.002117470 0.001537337 -0.000373144 0.002278725 -0.002467946 -0.001588190 -0.002757173 0.000618443 0.000896179 0.001306219 -0.000741711 -0.001150239 0.001243575 0.003846712 0.004307104 0.000200710 -0.001625726 0.000507554 0.001103049 -0.002959440 -0.001571187 -0.001058925 -0.002873455 0.001616205 0.000560865 -0.000923415 0.001080820 -0.000581577 0.001582890 0.003565758 0.001963389 0.001340753 -0.002771490 0.001689952 -0.001073516 0.003803696 -0.000974524 0.001350803 -0.006006139 -0.000568954 0.001411288 0.001573910 0.002778326 -0.000798532 -0.000462241 0.000252716 0.003138266 -0.002432807 -0.003901932 -0.001782764 -0.001210616 0.004161454 -0.000549684 -0.002368114 -0.003410915 0.001908448 0.003810540 -0.003220977 -0.000031040 0.003452005 0.001031778 0.000163577 -0.005411580 0.000698599 0.002134303 0.000102008 -0.002822387 -0.001835822 0.008555802 0.002834889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50072657393 -1012.50072938427 -0.000002810349 -1012.50072936737 0.000000016909 -1012.50072942498 -0.000000057616 -1012.50072942556 -0.000000000582 -1012.50072942564 -0.000000000075 -1012.50072942568 -0.000000000040 -1012.50072943 7 1.009389185889e+03 -4.579649332070e+03 1.476573954338e+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) PT20555S Tue Aug 1 18:35:23 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 1.097533 -0.472190 -0.506417 -0.433787 -1.034638 0.454189 0.289607 0.378592 0.339637 -0.795628 0.412415 -0.699218 0.288619 0.283612 0.414884 -0.733312 0.385330 -0.647021 0.361401 -0.619753 0.283440 -0.765899 0.343621 0.389991 -0.617054 0.248199 0.365406 -0.643339 0.283126 0.348653 -1.00000 -24.52841 -24.52766 -24.52157 -19.03822 -19.01227 -19.01017 -19.00971 -19.00753 -19.00521 -19.00481 -19.00472 -19.00312 -6.73936 -1.07964 -1.03824 -1.03472 -0.92907 -0.91094 -0.90497 -0.90353 -0.89772 -0.89368 -0.88726 -0.88588 -0.88161 -0.46251 -0.45230 -0.42741 -0.42297 -0.42035 -0.41584 -0.41579 -0.40944 -0.40847 -0.40286 -0.38168 -0.37730 -0.33915 -0.31862 -0.30989 -0.30594 -0.30172 -0.29808 -0.28869 -0.28632 -0.28567 -0.27696 -0.27083 -0.26562 -0.25649 -0.25207 -0.24110 -0.23564 -0.21683 -0.21301 -0.20996 -0.20721 -0.20412 -0.20011 -0.19690 -0.19442 0.09282 0.11658 0.12983 0.13167 0.15646 0.17976 0.18126 0.18683 0.19431 0.21090 0.22127 0.22673 0.22912 0.23331 0.23868 0.24728 0.25429 0.25870 0.26398 0.26926 0.27454 0.27935 0.28551 0.29143 0.29448 0.29698 0.30292 0.31026 0.31749 0.32300 0.32684 0.33160 0.33861 0.34031 0.34378 0.35336 0.35458 0.35676 0.36064 0.36188 0.36436 0.36875 0.37205 0.37799 0.38460 0.38946 0.39203 0.39837 0.41137 0.41313 0.42103 0.43393 0.44136 0.44417 0.46186 0.46521 0.48105 0.48966 0.50234 0.51192 0.51524 0.53459 0.54118 0.54218 0.55745 0.56976 0.58725 0.59562 0.61077 0.62011 0.62314 0.62857 0.63437 0.63887 0.64261 0.65207 0.65634 0.66696 0.67045 0.68645 0.70059 0.70297 0.71258 0.72752 0.73381 0.74662 0.74808 0.75744 0.76182 0.77415 0.78886 0.79596 0.84565 0.92694 1.04992 1.05766 1.06585 1.07430 1.08538 1.09321 1.10182 1.10585 1.10866 1.11712 1.11855 1.12518 1.12882 1.14134 1.15186 1.15350 1.16637 1.17246 1.17647 1.18418 1.19630 1.20855 1.21473 1.23137 1.24555 1.26422 1.27559 1.30543 1.31208 1.34174 1.35073 1.36410 1.39238 1.39992 1.40932 1.42421 1.42839 1.44129 1.44823 1.45618 1.46985 1.48129 1.48507 1.49438 1.50115 1.50617 1.51243 1.52737 1.52762 1.54019 1.54536 1.55317 1.56672 1.57106 1.58193 1.58399 1.59327 1.59910 1.60884 1.62174 1.63038 1.64413 1.65018 1.66246 1.68693 1.69986 1.70675 1.71606 1.73465 1.74780 1.75367 1.79849 1.80515 1.81784 1.82650 1.83861 1.84433 1.87548 1.89860 1.91489 1.92167 1.92453 1.95415 1.96866 2.12824 2.14585 2.17023 2.18841 2.21369 2.26017 2.26904 2.29037 2.30838 2.32449 2.33281 2.34905 2.37245 2.38690 2.40625 2.41002 2.42866 2.45797 2.48080 2.48694 2.53064 2.55810 2.58848 2.62020 2.69633 2.72333 2.72841 2.75657 2.77171 2.78234 2.80206 2.80785 2.85129 2.85736 2.87559 2.88546 2.90498 2.92631 2.95634 2.97784 3.16351 3.17330 3.20894 3.21370 3.22032 3.22616 3.23604 3.24285 3.24466 3.24991 3.26297 3.26763 3.27297 3.28142 3.30032 3.31864 3.32271 3.32927 3.34424 3.41460 3.43857 3.44897 3.45606 3.46570 3.47041 3.47964 3.50468 3.66006 3.76709 3.77999 3.79459 3.81423 3.85022 3.86354 3.87241 3.90616 3.91496 3.92933 3.94181 3.94902 3.96875 3.97569 3.99255 4.00306 4.01975 4.02211 4.03131 4.03497 4.04571 4.04932 4.06089 4.06746 4.08645 4.10134 4.21355 4.34092 4.34995 4.47308 4.76677 4.78257 5.12261 5.13404 5.14774 5.14905 5.16060 5.17033 5.17796 5.24618 5.30047 5.43232 5.47416 5.48778 5.50993 5.52118 5.55470 5.56328 5.56657 5.59942 5.72141 5.74919 5.75015 5.76202 5.78566 5.78927 5.79809 5.81025 5.85331 6.45842 6.47166 6.51496 6.53674 6.56203 6.59211 6.66557 6.73806 6.78008 14.67507 50.00431 50.00832 50.01784 50.02562 50.02924 50.04628 50.05842 50.07116 50.08698 66.95390 66.97487 66.98708 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 1.148235 -0.472327 -0.515718 -0.448419 -1.062051 0.459072 0.301036 0.370648 0.333091 -0.776655 0.397633 -0.690096 0.291115 0.288697 0.392356 -0.701746 0.362094 -0.651911 0.350861 -0.619588 0.285751 -0.785097 0.351939 0.408655 -0.592755 0.255991 0.336240 -0.645198 0.285481 0.342667 -1.00000 -5.61180539e-01 -3.77398626e-01 1.25251562e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4264 -0.9593 3.1836 3.6180 -130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789 -19.7880 1.8198 17.9682 -3.1670 -8.7638 3.7789 -17.8569 -28.2692 35.9932 12.8792 -25.5749 5.2263 -34.5882 -7.0863 -1.1575 8.0278 -3167.2691 -1352.8530 -778.3065 -163.7662 -125.8556 38.3309 -22.1545 -84.7740 82.7409 -720.1550 -616.4878 -377.2998 58.0377 7.5994 10.3171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5007294 2.283E-9 2.089E-5 -4.7863516,-7.5784891,12.3648408,9.8567308,-3.0735857,-5.5712494 C01 [X(B1F3H17O9)] 0.1207714 -0.1771156 -1.4071933 -0.000028399 -0.000031842 0.000067983 0.000021683 0.000001711 -0.000014480 0.000015260 0.000009871 -0.000023060 0.000001342 -0.000006223 -0.000009995 -0.000044088 0.000051702 -0.000027872 0.000031923 -0.000002997 0.000034664 -0.000001003 -0.000000833 -0.000004777 -0.000007606 -0.000011545 0.000026782 -0.000018044 -0.000021815 -0.000005273 0.000006951 0.000003045 -0.000014363 -0.000000974 -0.000013382 0.000002127 -0.000011620 -0.000003146 -0.000005897 0.000001316 0.000000865 -0.000001099 -0.000006971 0.000009754 0.000001558 0.000010705 0.000020737 0.000018099 0.000011920 0.000015239 -0.000009845 -0.000000814 -0.000007691 0.000004236 -0.000023575 0.000002435 0.000013892 0.000016240 -0.000002886 -0.000002336 0.000011352 0.000024066 0.000020141 -0.000003747 -0.000004498 -0.000019391 -0.000032020 0.000024061 -0.000018064 0.000041665 -0.000018896 -0.000000423 0.000005075 0.000001118 -0.000003649 -0.000001247 -0.000011026 0.000022562 -0.000001510 0.000000653 -0.000002155 0.000015207 -0.000008641 -0.000051683 0.000005342 0.000055873 -0.000017307 -0.000034486 -0.000046426 -0.000013560 0.000020124 -0.000029284 0.000033188 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:-1.0083,-.955,.0281;-2.3675,-.7899,.3586;-.2562,-.861,1.2623;-.7891,-2.2515,-.5088;-.5954,.0837,-.8974;.0902,-.208,-1.522;-.7367,.7034,2.3978;2.4156,1.4601,-.1366;1.9189,-2.2121,-1.7909;1.7862,-.4121,-2.4098;2.3418,.1079,-1.7546;-1.9407,3.3297,.7961;-1.03,3.3561,.4656;1.9712,-.0542,-3.2819;-2.413,2.8048,.118;3.0813,.8251,-.4757;3.0477,.0801,.1657;-.6324,1.6212,2.6901;-1.3269,2.1254,2.2263;1.8468,-2.9676,-1.1815;.9031,-2.9738,-.955;.7897,2.2,.327;.5763,2.0617,1.2716;.2782,1.4876,-.1142;-2.9514,1.5441,-1.1481;-3.3824,.8554,-.6256;-2.081,1.1248,-1.3028;2.5616,-1.4188,1.0786;1.6476,-1.2309,1.3448;2.4546,-2.0866,.3713; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF52 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:-1.0083,-.955,.0281;-2.3675,-.7899,.3586;-.2562,-.861,1.2623;-.7891,-2.2515,-.5088;-.5954,.0837,-.8974;.0902,-.208,-1.522;-.7367,.7034,2.3978;2.4156,1.4601,-.1366;1.9189,-2.2121,-1.7909;1.7862,-.4121,-2.4098;2.3418,.1079,-1.7546;-1.9407,3.3297,.7961;-1.03,3.3561,.4656;1.9712,-.0542,-3.2819;-2.413,2.8048,.118;3.0813,.8251,-.4757;3.0477,.0801,.1657;-.6324,1.6212,2.6901;-1.3269,2.1254,2.2263;1.8468,-2.9676,-1.1815;.9031,-2.9738,-.955;.7897,2.2,.327;.5763,2.0617,1.2716;.2782,1.4876,-.1142;-2.9514,1.5441,-1.1481;-3.3824,.8554,-.6256;-2.081,1.1248,-1.3028;2.5616,-1.4188,1.0786;1.6476,-1.2309,1.3448;2.4546,-2.0866,.3713; Optimization acidity/ CONF52 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/CONF52/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 R33 1 1 1 1 3 5 5 5 6 7 8 8 9 9 10 10 11 12 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 29 6 24 27 10 18 16 22 10 20 11 14 16 13 15 19 25 17 28 19 23 21 30 23 24 26 27 29 30 1.4085 1.4483 1.4203 1.4512 1.9412 0.9723 1.8296 1.8588 1.9252 0.9688 0.9805 1.8455 1.908 0.9733 1.0042 0.9606 1.6422 0.9692 0.979 1.9678 1.866 0.9837 1.821 0.9756 1.9149 0.9705 1.886 0.9783 0.9817 0.966 0.9785 0.9703 0.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 1 6 6 24 5 16 10 6 6 6 9 9 11 13 13 15 8 8 11 7 7 19 12 9 9 21 8 8 23 18 15 15 26 5 17 17 29 3 20 1 1 1 1 1 1 3 5 5 5 5 5 5 6 8 9 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 19 20 20 20 22 22 22 23 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 29 6 24 27 24 27 27 10 22 20 9 11 14 11 14 14 15 19 19 11 17 17 19 23 23 18 21 30 30 23 24 24 22 26 27 27 25 29 30 30 28 28 107.0704 110.1587 109.8937 107.5299 110.4437 111.6174 122.2174 113.3033 114.3355 108.2188 99.7014 126.2598 92.5912 161.6756 160.8534 158.463 90.6702 97.5607 123.2848 103.7944 129.2354 107.0299 103.3955 88.3629 109.013 104.2641 103.9911 99.3045 105.6363 93.5758 88.7588 152.1112 102.8938 97.4179 97.1364 112.2166 93.1652 102.573 152.3144 104.0926 98.0567 100.1911 156.4157 103.2774 103.2179 103.1476 161.6262 161.632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 10 12 16 5 10 12 16 5 11 15 17 24 11 15 17 24 16 25 28 22 16 25 28 22 1 3 1 7 1 3 1 7 -1 -1 -1 -1 -2 -2 -2 -2 170.181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.5561 165.0147 179.1445 176.3436 185.8931 172.9563 176.4375 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 4 5 2 2 2 3 3 3 4 4 4 1 1 24 27 1 1 6 6 27 27 1 6 24 5 5 5 22 22 16 16 20 20 20 10 10 6 6 9 9 14 14 13 13 19 19 13 15 8 8 11 11 7 23 7 19 9 21 8 24 15 26 17 30 17 29 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 22 22 25 25 28 28 28 28 3 3 3 5 5 5 5 5 5 5 5 5 29 6 6 6 22 22 22 22 22 22 27 27 27 10 10 10 16 16 22 22 10 10 10 20 20 16 16 16 16 16 16 25 25 25 25 19 19 28 28 28 28 19 19 23 23 30 30 23 23 27 27 29 29 30 30 29 29 29 6 24 27 6 24 27 6 24 27 28 10 10 10 8 23 8 23 8 23 25 25 25 9 11 14 11 17 23 24 6 11 14 21 30 8 17 8 17 8 17 26 27 26 27 18 18 29 30 29 30 12 12 22 22 28 28 18 18 5 5 3 3 20 20 172.7454 54.3823 -67.6276 -147.9205 98.7399 -2.8613 94.1715 -19.1681 -120.7692 -25.3986 -138.7382 119.6606 9.2012 -108.8527 13.0736 113.5761 97.1964 -15.8447 -23.3145 -136.3557 -150.9871 95.9718 28.5824 167.8643 -88.1078 110.9814 6.9709 -109.1683 35.4958 -68.1117 96.3064 -8.65 -39.6582 58.295 -175.5593 57.2786 -41.8311 -30.7945 75.1111 -121.9195 -16.0138 97.3585 -156.7358 128.0897 26.694 38.202 -63.1936 0.4857 104.0946 21.8908 127.2062 -82.6661 22.6493 -101.3517 -7.9855 65.929 -39.6619 48.2992 -55.7695 -137.1045 -38.35 71.0513 -34.9289 64.0403 -43.2 -58.7255 48.5598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00044 0.00059 0.00066 0.00075 0.00087 0.00132 0.00157 0.00216 0.00252 0.00302 0.00319 0.00420 0.00508 0.00542 0.00653 0.00664 0.00735 0.00770 0.00851 0.00951 0.01015 0.01054 0.01168 0.01259 0.01351 0.01413 0.01466 0.01526 0.01592 0.01647 0.01742 0.01763 0.01842 0.01881 0.02003 0.02122 0.02160 0.02275 0.02440 0.02552 0.02566 0.02851 0.03076 0.03389 0.03491 0.04149 0.04276 0.04745 0.05648 0.05807 0.06766 0.06975 0.07551 0.08246 0.09586 0.09980 0.10355 0.10473 0.12691 0.15131 0.16797 0.18904 0.21842 0.25236 0.30517 0.35814 0.37897 0.41676 0.43948 0.44503 0.45281 0.46080 0.46776 0.47181 0.48131 0.48544 0.49013 0.50205 0.50362 0.50801 0.50829 0.52654 0.54425 Angle between quadratic step and forces= 68.72 degrees. 1 2 3 0.00125743 0.00000825 0.00000000 0.00001120 0.00000241 0.00000241 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 R33 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 A55 A56 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.66177 2.73696 2.68390 2.74228 3.66831 1.83731 3.45744 3.51263 3.63811 1.83080 1.85289 3.48746 3.60567 1.83920 1.89768 1.81535 3.10325 1.83158 1.85003 3.71868 3.52631 1.85895 3.44118 1.84357 3.61862 1.83402 3.56397 1.84863 1.85517 1.82547 1.84901 1.83365 1.84930 1.86873 1.92263 1.91801 1.87675 1.92761 1.94809 2.13310 1.97752 1.99553 1.88877 1.74012 2.20365 1.61602 2.82177 2.80742 2.76570 1.58249 1.70275 2.15173 1.81155 2.25558 1.86802 1.80459 1.54222 1.90264 1.81975 1.81499 1.73319 1.84370 1.63321 1.54913 2.65484 1.79584 1.70026 1.69535 1.95855 1.62604 1.79024 2.65839 1.81676 1.71141 1.74866 2.72997 1.80253 1.80149 1.80027 2.82091 2.82101 2.97022 2.92441 2.88005 3.12666 3.07778 3.24445 3.01866 3.07942 3.01498 0.94915 -1.18032 -2.58170 1.72334 -0.04994 1.64360 -0.33455 -2.10782 -0.44329 -2.42144 2.08847 0.16059 -1.89984 0.22818 1.98228 1.69640 -0.27654 -0.40692 -2.37986 -2.63522 1.67502 0.49886 2.92978 -1.53777 1.93699 0.12167 -1.90535 0.61952 -1.18877 1.68086 -0.15097 -0.69217 1.01744 -3.06409 0.99970 -0.73009 -0.53747 1.31094 -2.12790 -0.27949 1.69923 -2.73556 2.23559 0.46590 0.66675 -1.10294 0.00848 1.81679 0.38207 2.22017 -1.44280 0.39531 -1.76892 -0.13937 1.15068 -0.69223 0.84298 -0.97336 -2.39293 -0.66933 1.24008 -0.60962 1.11771 -0.75398 -1.02495 0.84753 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00005 0.00009 -0.00385 0.00008 0.00014 0.00191 -0.00098 -0.00001 -0.00000 0.00040 0.00159 -0.00008 -0.00005 0.00001 0.00034 0.00002 -0.00009 0.00012 0.00152 0.00004 -0.00069 -0.00003 0.00196 -0.00001 0.00199 -0.00006 0.00002 0.00005 -0.00008 0.00009 -0.00011 0.00009 0.00007 -0.00004 -0.00012 0.00002 -0.00001 -0.00029 -0.00056 -0.00027 0.00087 -0.00155 0.00130 -0.00026 0.00276 0.00066 -0.00117 0.00021 -0.00062 -0.00287 0.00021 0.00262 -0.00005 -0.00005 -0.00032 -0.00008 -0.00023 0.00006 -0.00038 -0.00001 -0.00058 -0.00053 0.00082 -0.00010 0.00088 0.00048 -0.00293 0.00024 0.00007 -0.00104 -0.00087 0.00120 -0.00014 -0.00397 0.00082 0.00098 -0.00022 0.00215 -0.00311 -0.00030 -0.00015 0.00042 0.00026 0.00062 -0.00009 -0.00024 -0.00059 -0.00209 -0.00215 -0.00208 -0.00319 -0.00065 -0.00069 -0.00329 -0.00074 -0.00079 -0.00315 -0.00060 -0.00064 0.01235 -0.00329 -0.00482 -0.00595 -0.00135 0.00169 0.00050 0.00354 -0.00046 0.00258 0.00099 0.00304 0.00119 0.00593 0.00572 0.00763 -0.00211 -0.00164 0.00226 0.00256 -0.00067 -0.00124 0.00129 0.00146 0.00075 -0.00038 -0.00047 -0.00046 -0.00055 -0.00435 -0.00444 -0.00286 -0.00293 -0.00249 -0.00255 -0.00000 -0.00017 0.00150 0.00171 0.00179 0.00200 0.00069 -0.00006 0.00232 0.00237 0.00308 0.00296 -0.00211 -0.00265 -0.00048 0.00017 -0.01089 -0.01213 -0.00327 -0.00214 -0.00012 0.00003 0.00005 0.00009 -0.00385 0.00008 0.00014 0.00191 -0.00098 -0.00001 0.00000 0.00040 0.00159 -0.00008 -0.00005 0.00001 0.00034 0.00002 -0.00009 0.00011 0.00152 0.00004 -0.00069 -0.00003 0.00196 -0.00001 0.00199 -0.00006 0.00002 0.00005 -0.00008 0.00009 -0.00011 0.00009 0.00007 -0.00004 -0.00011 0.00001 -0.00001 -0.00030 -0.00056 -0.00027 0.00087 -0.00155 0.00130 -0.00025 0.00276 0.00066 -0.00117 0.00022 -0.00062 -0.00288 0.00021 0.00262 -0.00006 -0.00005 -0.00032 -0.00008 -0.00023 0.00006 -0.00038 -0.00002 -0.00058 -0.00053 0.00082 -0.00010 0.00088 0.00049 -0.00293 0.00025 0.00007 -0.00105 -0.00087 0.00120 -0.00014 -0.00397 0.00081 0.00097 -0.00021 0.00214 -0.00311 -0.00030 -0.00015 0.00042 0.00026 0.00062 -0.00009 -0.00024 -0.00059 -0.00208 -0.00215 -0.00207 -0.00319 -0.00065 -0.00069 -0.00328 -0.00074 -0.00079 -0.00314 -0.00060 -0.00064 0.01235 -0.00329 -0.00482 -0.00595 -0.00136 0.00169 0.00049 0.00354 -0.00046 0.00258 0.00099 0.00305 0.00119 0.00593 0.00572 0.00763 -0.00211 -0.00164 0.00226 0.00256 -0.00067 -0.00124 0.00129 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0.94700 -1.18240 -2.58489 1.72269 -0.05063 1.64032 -0.33528 -2.10861 -0.44643 -2.42203 2.08783 0.17294 -1.90313 0.22336 1.97632 1.69504 -0.27485 -0.40642 -2.37631 -2.63569 1.67761 0.49985 2.93283 -1.53658 1.94292 0.12738 -1.89772 0.61741 -1.19041 1.68312 -0.14841 -0.69284 1.01620 -3.06280 1.00116 -0.72934 -0.53784 1.31047 -2.12835 -0.28004 1.69488 -2.73999 2.23272 0.46297 0.66426 -1.10549 0.00847 1.81662 0.38357 2.22188 -1.44101 0.39731 -1.76823 -0.13944 1.15300 -0.68986 0.84606 -0.97041 -2.39503 -0.67198 1.23960 -0.60945 1.10682 -0.76612 -1.02822 0.84538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.005066 0.001261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.357570e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.2200754093 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) -0.0346129922 0.000000 1.408549 0.000000 1.448337 2.297693 0.000000 1.420257 2.319477 2.313865 0.000000 1.451152 2.341135 2.381545 2.375194 0.000000 2.041428 3.148878 2.880764 2.444487 0.972260 0.000000 2.905078 3.007988 1.991900 4.145139 3.355885 4.108408 0.000000 4.193145 5.309009 3.805643 4.917711 3.396948 3.179512 4.114884 0.000000 3.668430 5.001618 3.984793 2.996405 3.520065 2.726344 5.753038 4.058129 0.000000 3.747970 5.006010 4.225804 3.691783 2.864519 1.925204 5.542765 3.011424 1.908036 0.000000 3.940884 5.239170 4.097555 4.113515 3.059814 2.285518 5.203214 2.109874 2.358551 1.004207 0.000000 4.451726 4.164693 4.540598 5.846231 3.900534 4.691843 3.303373 4.831421 7.231923 6.178108 5.935096 0.000000 4.333299 4.357737 4.360924 5.696696 3.571431 4.231790 3.294847 3.978600 6.692719 5.513460 5.181536 0.969230 0.000000 4.543656 5.711290 5.124654 4.487452 3.506082 2.580540 6.337616 3.519018 2.623382 0.960642 1.579975 6.586681 5.889076 0.000000 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4.035299 4.048663 2.904605 3.740742 4.020467 5.849926 6.234673 5.612893 5.882139 3.197218 3.602575 6.045208 2.300670 6.465539 6.524884 4.375298 3.737854 6.501398 5.756406 4.485756 4.552563 3.749855 0.965998 0.000000 2.692150 2.551185 3.721993 3.701193 1.858805 2.556996 3.959695 4.657396 5.231823 4.306106 4.560554 3.047421 3.034901 4.661221 2.225146 5.236691 5.436134 4.276455 3.744924 5.673548 5.081701 3.471734 3.816572 2.666474 0.978455 1.491640 0.000000 3.750001 5.020955 2.878343 3.799997 4.016022 3.786402 4.137949 3.128211 3.045715 3.712587 3.225804 6.549687 6.006196 4.606958 6.596027 2.778635 1.820992 4.694648 5.385085 2.831564 3.050296 4.098735 4.011504 3.883738 6.643006 6.588433 5.804669 0.000000 2.977196 4.157948 1.941188 3.227200 3.433209 3.419177 3.245812 3.166371 3.296848 3.845384 3.446840 5.828933 5.383619 4.784965 5.854973 3.097914 2.251480 3.891351 4.570554 3.072140 2.980147 3.680078 3.463274 3.375551 5.921685 5.791099 5.144121 0.970324 0.000000 3.659238 4.993460 3.105563 3.365002 3.952557 3.564358 4.698434 3.583125 2.231164 3.314451 3.057519 6.988278 6.463332 4.208377 6.905347 3.096530 2.255799 5.352947 5.956708 1.885972 2.225665 4.598788 4.641885 4.212790 6.686990 6.612148 5.804115 0.978608 1.526821 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:.102,-1.3823,-.385;1.2695,-2.136,-.6147;-.0617,-.4959,-1.5187;-1.0317,-2.2367,-.3428;.2411,-.6175,.8404;-.5998,-.4895,1.3114;1.5861,.5033,-2.0226;-.8361,2.5924,.566;-3.2789,-.6375,.8283;-2.177,.3369,2.0436;-2.0719,1.234,1.6049;3.7409,1.0524,.4203;3.0194,1.6235,.7246;-2.3013,.4958,2.9828;3.567,.2043,.8774;-1.8119,2.5439,.6491;-2.1059,2.1725,-.2131;2.1799,1.2673,-1.9744;2.8865,1.0124,-1.3519;-3.5602,-1.0505,-.007;-2.8286,-1.6562,-.2062;.9289,2.0741,.4184;1.2342,2.0615,-.5109;.7224,1.1295,.5883;2.8141,-1.33,1.6266;2.8115,-1.9687,.9018;1.8781,-1.0455,1.61;-2.4934,1.0427,-1.5876;-1.6473,.5985,-1.7562;-3.0296,.345,-1.1593; 0.5977426 0.3784328 0.3279970 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= 1.36D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50072942569 -1012.50072943 1 1.009389188031e+03 -4.579649331151e+03 1.476573951277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.59% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.79D+01 1.45D+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= 3.40D+00 2.65D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.01D-02 1.79D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.42D-04 1.11D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.31D-07 3.63D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.81D-10 1.42D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.58D-13 3.76D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.88D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.106 0.760 93.919 -0.279 -1.181 91.773 116.347 0.089 113.194 -1.272 -0.195 112.679 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9262.800S Tue Aug 1 18:54:42 2023 -24.52841 -24.52766 -24.52157 -19.03822 -19.01227 -19.01017 -19.00971 -19.00753 -19.00521 -19.00481 -19.00472 -19.00312 -6.73936 -1.07964 -1.03824 -1.03472 -0.92907 -0.91094 -0.90497 -0.90353 -0.89772 -0.89368 -0.88726 -0.88588 -0.88161 -0.46251 -0.45230 -0.42741 -0.42297 -0.42035 -0.41584 -0.41579 -0.40944 -0.40847 -0.40286 -0.38168 -0.37730 -0.33915 -0.31862 -0.30989 -0.30594 -0.30172 -0.29808 -0.28869 -0.28632 -0.28567 -0.27696 -0.27083 -0.26562 -0.25649 -0.25207 -0.24110 -0.23564 -0.21683 -0.21301 -0.20996 -0.20721 -0.20412 -0.20011 -0.19690 -0.19442 0.09282 0.11658 0.12983 0.13167 0.15646 0.17976 0.18126 0.18683 0.19431 0.21090 0.22127 0.22673 0.22912 0.23331 0.23868 0.24728 0.25429 0.25870 0.26398 0.26926 0.27454 0.27935 0.28551 0.29143 0.29448 0.29698 0.30292 0.31026 0.31749 0.32300 0.32684 0.33160 0.33861 0.34031 0.34378 0.35336 0.35458 0.35676 0.36064 0.36188 0.36436 0.36875 0.37205 0.37799 0.38460 0.38946 0.39203 0.39837 0.41137 0.41313 0.42103 0.43393 0.44136 0.44417 0.46186 0.46521 0.48105 0.48966 0.50234 0.51192 0.51524 0.53459 0.54118 0.54218 0.55745 0.56976 0.58725 0.59562 0.61077 0.62011 0.62314 0.62857 0.63437 0.63887 0.64261 0.65207 0.65634 0.66696 0.67045 0.68645 0.70059 0.70297 0.71258 0.72752 0.73381 0.74662 0.74808 0.75744 0.76182 0.77415 0.78886 0.79596 0.84565 0.92694 1.04992 1.05766 1.06585 1.07430 1.08538 1.09321 1.10182 1.10585 1.10866 1.11712 1.11855 1.12518 1.12882 1.14134 1.15186 1.15350 1.16637 1.17246 1.17647 1.18418 1.19630 1.20855 1.21473 1.23137 1.24555 1.26422 1.27559 1.30543 1.31208 1.34174 1.35073 1.36410 1.39238 1.39992 1.40932 1.42421 1.42839 1.44129 1.44823 1.45618 1.46985 1.48129 1.48507 1.49438 1.50115 1.50617 1.51243 1.52737 1.52762 1.54019 1.54536 1.55317 1.56672 1.57106 1.58193 1.58399 1.59327 1.59910 1.60884 1.62174 1.63038 1.64413 1.65018 1.66246 1.68693 1.69986 1.70675 1.71606 1.73465 1.74780 1.75367 1.79849 1.80515 1.81784 1.82650 1.83861 1.84433 1.87548 1.89860 1.91489 1.92167 1.92453 1.95415 1.96866 2.12824 2.14585 2.17023 2.18841 2.21369 2.26017 2.26904 2.29037 2.30838 2.32449 2.33281 2.34905 2.37245 2.38690 2.40625 2.41002 2.42866 2.45797 2.48080 2.48694 2.53064 2.55810 2.58848 2.62020 2.69633 2.72333 2.72841 2.75657 2.77171 2.78234 2.80206 2.80785 2.85129 2.85736 2.87559 2.88546 2.90498 2.92631 2.95634 2.97784 3.16351 3.17330 3.20894 3.21370 3.22032 3.22616 3.23604 3.24285 3.24466 3.24991 3.26297 3.26763 3.27297 3.28142 3.30032 3.31864 3.32271 3.32927 3.34424 3.41460 3.43857 3.44897 3.45606 3.46570 3.47041 3.47964 3.50468 3.66006 3.76709 3.77999 3.79459 3.81423 3.85022 3.86354 3.87241 3.90616 3.91496 3.92933 3.94181 3.94902 3.96875 3.97569 3.99255 4.00306 4.01975 4.02211 4.03131 4.03497 4.04571 4.04932 4.06089 4.06746 4.08645 4.10134 4.21355 4.34092 4.34995 4.47308 4.76677 4.78257 5.12261 5.13404 5.14774 5.14905 5.16060 5.17033 5.17796 5.24618 5.30047 5.43232 5.47416 5.48778 5.50993 5.52118 5.55470 5.56328 5.56657 5.59942 5.72141 5.74919 5.75015 5.76202 5.78566 5.78927 5.79809 5.81025 5.85331 6.45842 6.47166 6.51496 6.53674 6.56203 6.59211 6.66557 6.73806 6.78008 14.67507 50.00431 50.00832 50.01784 50.02562 50.02924 50.04628 50.05842 50.07116 50.08698 66.95390 66.97487 66.98708 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 1.148235 -0.472327 -0.515718 -0.448419 -1.062051 0.459072 0.301036 0.370648 0.333091 -0.776655 0.397633 -0.690096 0.291115 0.288697 0.392356 -0.701746 0.362094 -0.651911 0.350861 -0.619588 0.285751 -0.785097 0.351939 0.408655 -0.592755 0.255991 0.336240 -0.645198 0.285481 0.342667 -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 1.148235 -0.472327 -0.515718 -0.448419 -0.602979 -0.090326 -0.006624 0.030996 -0.000014 -0.000747 -0.024503 -0.000524 -0.017051 -1.00000 -5.61180284e-01 -3.77399257e-01 1.25251545e+00 1.03106220e+02 7.60033844e-01 9.39187284e+01 -2.79277488e-01 -1.18136746e+00 9.17728600e+01 -7.6779 -3.8146 0.0005 0.0005 0.0008 5.0400 36.5718 50.3240 54.8856 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 36.5653 50.3203 54.8796 61.9237 66.9532 77.3829 87.2778 93.5541 112.4002 118.4306 131.2881 144.1764 150.8620 166.6704 175.6440 178.8286 194.7289 200.8234 206.1004 217.5053 230.3588 244.2230 260.7349 286.8978 307.3396 330.1861 349.8870 376.2393 414.2181 452.6935 475.7065 487.8954 493.0199 496.6403 497.2865 513.2544 519.2216 539.4747 557.5357 578.8901 612.0618 627.7178 681.5465 694.4137 707.4830 726.6203 740.3975 749.6024 777.2649 816.4185 850.2114 880.0107 948.4597 974.5759 986.5493 1018.4284 1063.5086 1125.7979 1243.2869 1666.6416 1667.7503 1699.9494 1702.7880 1715.7566 1719.4613 1732.7588 1736.9510 3049.7030 3452.9778 3471.0514 3513.9905 3541.9039 3555.5186 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.102,-1.3823,-.385;1.2695,-2.136,-.6147;-.0617,-.4959,-1.5187;-1.0317,-2.2367,-.3428;.2411,-.6175,.8404;-.5998,-.4895,1.3114;1.5861,.5033,-2.0226;-.8361,2.5924,.566;-3.2789,-.6375,.8283;-2.177,.3369,2.0436;-2.0719,1.234,1.6049;3.7409,1.0524,.4203;3.0194,1.6235,.7246;-2.3013,.4958,2.9828;3.567,.2043,.8774;-1.8119,2.5439,.6491;-2.1059,2.1725,-.2131;2.1799,1.2673,-1.9744;2.8865,1.0124,-1.3519;-3.5602,-1.0505,-.007;-2.8286,-1.6562,-.2062;.9289,2.0741,.4184;1.2342,2.0615,-.5109;.7224,1.1295,.5883;2.8141,-1.33,1.6266;2.8115,-1.9687,.9018;1.8781,-1.0455,1.61;-2.4934,1.0427,-1.5876;-1.6473,.5985,-1.7562;-3.0296,.345,-1.1593; 0.5977426 0.3784328 0.3279970 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= 1.36D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50072942570 -1012.50072943 1 1.009389184734e+03 -4.579649329863e+03 1.476573953286e+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. PT88.200S Tue Aug 1 18:54:53 2023 -24.52841 -24.52766 -24.52157 -19.03822 -19.01227 -19.01017 -19.00971 -19.00753 -19.00521 -19.00481 -19.00472 -19.00312 -6.73936 -1.07964 -1.03824 -1.03472 -0.92907 -0.91094 -0.90497 -0.90353 -0.89772 -0.89368 -0.88726 -0.88588 -0.88161 -0.46251 -0.45230 -0.42741 -0.42297 -0.42035 -0.41584 -0.41579 -0.40944 -0.40847 -0.40286 -0.38168 -0.37730 -0.33915 -0.31862 -0.30989 -0.30594 -0.30172 -0.29808 -0.28869 -0.28632 -0.28567 -0.27696 -0.27083 -0.26562 -0.25649 -0.25207 -0.24110 -0.23564 -0.21683 -0.21301 -0.20996 -0.20721 -0.20412 -0.20011 -0.19690 -0.19442 0.09282 0.11658 0.12983 0.13167 0.15646 0.17976 0.18126 0.18683 0.19431 0.21090 0.22127 0.22673 0.22912 0.23331 0.23868 0.24728 0.25429 0.25870 0.26398 0.26926 0.27454 0.27935 0.28551 0.29143 0.29448 0.29698 0.30292 0.31026 0.31749 0.32300 0.32684 0.33160 0.33861 0.34031 0.34378 0.35336 0.35458 0.35676 0.36064 0.36188 0.36436 0.36875 0.37205 0.37799 0.38460 0.38946 0.39203 0.39837 0.41137 0.41313 0.42103 0.43393 0.44136 0.44417 0.46186 0.46521 0.48105 0.48966 0.50234 0.51192 0.51524 0.53459 0.54118 0.54218 0.55745 0.56976 0.58725 0.59562 0.61077 0.62011 0.62314 0.62857 0.63437 0.63887 0.64261 0.65207 0.65634 0.66696 0.67045 0.68645 0.70059 0.70297 0.71258 0.72752 0.73381 0.74662 0.74808 0.75744 0.76182 0.77415 0.78886 0.79596 0.84565 0.92694 1.04992 1.05766 1.06585 1.07430 1.08538 1.09321 1.10182 1.10585 1.10866 1.11712 1.11855 1.12518 1.12882 1.14134 1.15186 1.15350 1.16637 1.17246 1.17647 1.18418 1.19630 1.20855 1.21473 1.23137 1.24555 1.26422 1.27559 1.30543 1.31208 1.34174 1.35073 1.36410 1.39238 1.39992 1.40932 1.42421 1.42839 1.44129 1.44823 1.45618 1.46985 1.48129 1.48507 1.49438 1.50115 1.50617 1.51243 1.52737 1.52762 1.54019 1.54536 1.55317 1.56672 1.57106 1.58193 1.58399 1.59327 1.59910 1.60884 1.62174 1.63038 1.64413 1.65018 1.66246 1.68693 1.69986 1.70675 1.71606 1.73465 1.74780 1.75367 1.79849 1.80515 1.81784 1.82650 1.83861 1.84433 1.87548 1.89860 1.91489 1.92167 1.92453 1.95415 1.96866 2.12824 2.14585 2.17023 2.18841 2.21369 2.26017 2.26904 2.29037 2.30838 2.32449 2.33281 2.34905 2.37245 2.38690 2.40625 2.41002 2.42866 2.45797 2.48080 2.48694 2.53064 2.55810 2.58848 2.62020 2.69633 2.72333 2.72841 2.75657 2.77171 2.78234 2.80206 2.80785 2.85129 2.85736 2.87559 2.88546 2.90498 2.92631 2.95634 2.97784 3.16351 3.17330 3.20894 3.21370 3.22032 3.22616 3.23604 3.24285 3.24466 3.24991 3.26297 3.26763 3.27297 3.28142 3.30032 3.31864 3.32271 3.32927 3.34424 3.41460 3.43857 3.44897 3.45606 3.46570 3.47041 3.47964 3.50468 3.66006 3.76709 3.77999 3.79459 3.81423 3.85022 3.86354 3.87241 3.90616 3.91496 3.92933 3.94181 3.94902 3.96875 3.97569 3.99255 4.00306 4.01975 4.02211 4.03131 4.03497 4.04571 4.04932 4.06089 4.06746 4.08645 4.10134 4.21355 4.34092 4.34995 4.47308 4.76677 4.78257 5.12261 5.13404 5.14774 5.14905 5.16060 5.17033 5.17796 5.24618 5.30047 5.43232 5.47416 5.48778 5.50993 5.52118 5.55470 5.56328 5.56657 5.59942 5.72141 5.74919 5.75015 5.76202 5.78566 5.78927 5.79809 5.81025 5.85331 6.45842 6.47166 6.51496 6.53674 6.56203 6.59211 6.66557 6.73806 6.78008 14.67507 50.00431 50.00832 50.01784 50.02562 50.02924 50.04628 50.05842 50.07116 50.08698 66.95390 66.97486 66.98708 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 1.148236 -0.472327 -0.515718 -0.448419 -1.062051 0.459072 0.301036 0.370648 0.333091 -0.776655 0.397633 -0.690095 0.291115 0.288697 0.392356 -0.701746 0.362094 -0.651911 0.350861 -0.619588 0.285751 -0.785097 0.351939 0.408655 -0.592755 0.255991 0.336240 -0.645198 0.285481 0.342667 -1.00000 -1.4264 -0.9593 3.1836 3.6180 -130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789 -19.7880 1.8198 17.9682 -3.1670 -8.7638 3.7789 -17.8569 -28.2692 35.9932 12.8792 -25.5749 5.2263 -34.5882 -7.0863 -1.1575 8.0278 -3167.2691 -1352.8530 -778.3065 -163.7662 -125.8556 38.3309 -22.1545 -84.7740 82.7409 -720.1550 -616.4878 -377.2998 58.0377 7.5994 10.3171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF52 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5007294 RMSD=2.561e-09 Dipole=0.1207718,-0.1771154,-1.4071934 Quadrupole=-4.7863494,-7.5784901,12.3648395,9.8567309,-3.0735866,-5.5712494 PG=C01 [X(B1F3H17O9)] 0 -1.0082736751 -0.9549968383 0.0281096235 0 -2.367514827 -0.7898997131 0.3585884717 0 -0.256206748 -0.8610316452 1.2623085491 0 -0.7890724556 -2.2514712412 -0.5087657733 0 -0.5954189235 0.0837034244 -0.8973596979 0 0.0901695726 -0.2079911908 -1.5219977496 0 -0.7366684565 0.7034246103 2.3977822998 0 2.415576164 1.4600780625 -0.1366007141 0 1.9188738168 -2.2121051413 -1.7909195318 0 1.786205512 -0.4121111562 -2.4098081577 0 2.3417667237 0.1079386529 -1.7545747293 0 -1.940703728 3.3296940701 0.7961327939 0 -1.029954941 3.3561050371 0.4656102982 0 1.9712086906 -0.0542379762 -3.2818943692 0 -2.4129617774 2.8048076131 0.1179793557 0 3.0813043049 0.8250985902 -0.4757147908 0 3.0477139326 0.0800546367 0.1657479715 0 -0.6323603139 1.6211919094 2.6900734403 0 -1.3269266479 2.1254100138 2.2262978189 0 1.8467558815 -2.9675506615 -1.1815381517 0 0.9030535719 -2.9737664432 -0.9550408618 0 0.7896992434 2.1999532131 0.3269977016 0 0.5762621649 2.0616515401 1.2716117482 0 0.2781978462 1.4875771318 -0.1141884338 0 -2.9513667725 1.5441335182 -1.1480883125 0 -3.3824255669 0.8553812703 -0.6256325346 0 -2.0809620913 1.1248168083 -1.3028240749 0 2.5615974496 -1.418770994 1.07855879 0 1.6476258512 -1.2309292359 1.3448301364 0 2.4546138817 -2.0866475803 0.3713324912 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:-1.0083,-.955,.0281;-2.3675,-.7899,.3586;-.2562,-.861,1.2623;-.7891,-2.2515,-.5088;-.5954,.0837,-.8974;.0902,-.208,-1.522;-.7367,.7034,2.3978;2.4156,1.4601,-.1366;1.9189,-2.2121,-1.7909;1.7862,-.4121,-2.4098;2.3418,.1079,-1.7546;-1.9407,3.3297,.7961;-1.03,3.3561,.4656;1.9712,-.0542,-3.2819;-2.413,2.8048,.118;3.0813,.8251,-.4757;3.0477,.0801,.1657;-.6324,1.6212,2.6901;-1.3269,2.1254,2.2263;1.8468,-2.9676,-1.1815;.9031,-2.9738,-.955;.7897,2.2,.327;.5763,2.0617,1.2716;.2782,1.4876,-.1142;-2.9514,1.5441,-1.1481;-3.3824,.8554,-.6256;-2.081,1.1248,-1.3028;2.5616,-1.4188,1.0786;1.6476,-1.2309,1.3448;2.4546,-2.0866,.3713; 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/ CONF52 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 1081.2200754093 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) -0.0346129922 0.000000 1.408549 0.000000 1.448337 2.297693 0.000000 1.420257 2.319477 2.313865 0.000000 1.451152 2.341135 2.381545 2.375194 0.000000 2.041428 3.148878 2.880764 2.444487 0.972260 0.000000 2.905078 3.007988 1.991900 4.145139 3.355885 4.108408 0.000000 4.193145 5.309009 3.805643 4.917711 3.396948 3.179512 4.114884 0.000000 3.668430 5.001618 3.984793 2.996405 3.520065 2.726344 5.753038 4.058129 0.000000 3.747970 5.006010 4.225804 3.691783 2.864519 1.925204 5.542765 3.011424 1.908036 0.000000 3.940884 5.239170 4.097555 4.113515 3.059814 2.285518 5.203214 2.109874 2.358551 1.004207 0.000000 4.451726 4.164693 4.540598 5.846231 3.900534 4.691843 3.303373 4.831421 7.231923 6.178108 5.935096 0.000000 4.333299 4.357737 4.360924 5.696696 3.571431 4.231790 3.294847 3.978600 6.692719 5.513460 5.181536 0.969230 0.000000 4.543656 5.711290 5.124654 4.487452 3.506082 2.580540 6.337616 3.519018 2.623382 0.960642 1.579975 6.586681 5.889076 0.000000 4.014643 3.603037 4.404482 5.347502 3.426191 4.246428 3.524666 5.018754 6.897689 5.862703 5.778149 0.978992 1.528883 6.241333 0.000000 4.488566 5.744033 4.123438 4.944309 3.774354 3.332997 4.780032 0.980506 3.507936 2.636036 1.642168 5.754230 4.918794 3.143277 5.870152 0.000000 4.188235 5.488052 3.606103 4.540034 3.795079 3.417386 4.437580 1.547733 3.218202 2.909832 2.046162 5.986807 5.239256 3.614296 6.102912 0.983714 0.000000 3.723454 3.776234 2.888155 5.025401 3.903193 4.648602 0.968819 4.160043 6.425127 5.999381 5.557901 2.866662 2.848902 6.726815 3.344721 4.944420 4.721257 0.000000 3.797694 3.615272 3.315803 5.189118 3.802750 4.637094 1.549146 4.475744 6.744427 6.133847 5.777270 1.967840 2.168599 6.780025 2.466994 5.331433 5.250412 0.975575 0.000000 3.696595 4.987407 3.851267 2.813003 3.918562 3.288872 5.741226 4.584686 0.973265 2.835945 3.167340 7.609949 7.139831 3.593658 7.290683 4.050492 3.541946 6.495533 6.901004 0.000000 2.948760 4.146265 3.274778 1.893188 3.405418 2.937981 5.239451 4.755686 1.520103 3.075448 3.493717 7.133525 6.769198 3.883149 6.748277 4.405213 3.896352 6.062837 6.410564 0.970522 0.000000 3.643590 4.348358 3.367247 4.796478 2.810003 3.115497 2.976163 1.845485 5.022636 3.912290 3.334424 2.991906 2.160334 4.416044 3.265972 2.790345 3.101387 2.818039 2.844820 5.485995 5.331402 0.000000 3.627288 4.198902 3.038942 4.861781 3.160625 3.632054 2.199279 2.393330 5.426481 4.597425 4.011459 2.858169 2.214764 5.211265 3.289165 3.295064 3.355255 1.914891 2.130169 5.738029 5.515452 0.978253 0.000000 2.764313 3.522813 2.774220 3.908355 1.829597 2.211839 2.820434 2.137673 4.380741 3.339577 2.975330 3.024170 2.353471 3.908688 3.005218 2.902927 3.119247 2.951416 2.908802 4.842290 4.582692 0.981712 1.529329 0.000000 3.377085 2.838780 4.342663 4.414846 2.783202 3.529971 4.264373 5.462074 6.183996 5.278581 5.517947 2.826599 3.095010 5.598184 1.866040 6.112464 6.313372 4.484999 3.789877 6.586228 5.941822 4.074500 4.308937 3.391495 0.000000 3.056378 2.169259 4.035299 4.048663 2.904605 3.740742 4.020467 5.849926 6.234673 5.612893 5.882139 3.197218 3.602575 6.045208 2.300670 6.465539 6.524884 4.375298 3.737854 6.501398 5.756406 4.485756 4.552563 3.749855 0.965998 0.000000 2.692150 2.551185 3.721993 3.701193 1.858805 2.556996 3.959695 4.657396 5.231823 4.306106 4.560554 3.047421 3.034901 4.661221 2.225146 5.236691 5.436134 4.276455 3.744924 5.673548 5.081701 3.471734 3.816572 2.666474 0.978455 1.491640 0.000000 3.750001 5.020955 2.878343 3.799997 4.016022 3.786402 4.137949 3.128211 3.045715 3.712587 3.225804 6.549687 6.006196 4.606958 6.596027 2.778635 1.820992 4.694648 5.385085 2.831564 3.050296 4.098735 4.011504 3.883738 6.643006 6.588433 5.804669 0.000000 2.977196 4.157948 1.941188 3.227200 3.433209 3.419177 3.245812 3.166371 3.296848 3.845384 3.446840 5.828933 5.383619 4.784965 5.854973 3.097914 2.251480 3.891351 4.570554 3.072140 2.980147 3.680078 3.463274 3.375551 5.921685 5.791099 5.144121 0.970324 0.000000 3.659238 4.993460 3.105563 3.365002 3.952557 3.564358 4.698434 3.583125 2.231164 3.314451 3.057519 6.988278 6.463332 4.208377 6.905347 3.096530 2.255799 5.352947 5.956708 1.885972 2.225665 4.598788 4.641885 4.212790 6.686990 6.612148 5.804115 0.978608 1.526821 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:.102,-1.3823,-.385;1.2695,-2.136,-.6147;-.0617,-.4959,-1.5187;-1.0317,-2.2367,-.3428;.2411,-.6175,.8404;-.5998,-.4895,1.3114;1.5861,.5033,-2.0226;-.8361,2.5924,.566;-3.2789,-.6375,.8283;-2.177,.3369,2.0436;-2.0719,1.234,1.6049;3.7409,1.0524,.4203;3.0194,1.6235,.7246;-2.3013,.4958,2.9828;3.567,.2043,.8774;-1.8119,2.5439,.6491;-2.1059,2.1725,-.2131;2.1799,1.2673,-1.9744;2.8865,1.0124,-1.3519;-3.5602,-1.0505,-.007;-2.8286,-1.6562,-.2062;.9289,2.0741,.4184;1.2342,2.0615,-.5109;.7224,1.1295,.5883;2.8141,-1.33,1.6266;2.8115,-1.9687,.9018;1.8781,-1.0455,1.61;-2.4934,1.0427,-1.5876;-1.6473,.5985,-1.7562;-3.0296,.345,-1.1593; 0.5977426 0.3784328 0.3279970 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= 1.36D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50072942570 -1012.50072943 1 1.009389184734e+03 -4.579649329863e+03 1.476573953286e+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. PT4062.700S Tue Aug 1 19:04:33 2023 -24.52841 -24.52766 -24.52157 -19.03822 -19.01227 -19.01017 -19.00971 -19.00753 -19.00521 -19.00481 -19.00472 -19.00312 -6.73936 -1.07964 -1.03824 -1.03472 -0.92907 -0.91094 -0.90497 -0.90353 -0.89772 -0.89368 -0.88726 -0.88588 -0.88161 -0.46251 -0.45230 -0.42741 -0.42297 -0.42035 -0.41584 -0.41579 -0.40944 -0.40847 -0.40286 -0.38168 -0.37730 -0.33915 -0.31862 -0.30989 -0.30594 -0.30172 -0.29808 -0.28869 -0.28632 -0.28567 -0.27696 -0.27083 -0.26562 -0.25649 -0.25207 -0.24110 -0.23564 -0.21683 -0.21301 -0.20996 -0.20721 -0.20412 -0.20011 -0.19690 -0.19442 0.09282 0.11658 0.12983 0.13167 0.15646 0.17976 0.18126 0.18683 0.19431 0.21090 0.22127 0.22673 0.22912 0.23331 0.23868 0.24728 0.25429 0.25870 0.26398 0.26926 0.27454 0.27935 0.28551 0.29143 0.29448 0.29698 0.30292 0.31026 0.31749 0.32300 0.32684 0.33160 0.33861 0.34031 0.34378 0.35336 0.35458 0.35676 0.36064 0.36188 0.36436 0.36875 0.37205 0.37799 0.38460 0.38946 0.39203 0.39837 0.41137 0.41313 0.42103 0.43393 0.44136 0.44417 0.46186 0.46521 0.48105 0.48966 0.50234 0.51192 0.51524 0.53459 0.54118 0.54218 0.55745 0.56976 0.58725 0.59562 0.61077 0.62011 0.62314 0.62857 0.63437 0.63887 0.64261 0.65207 0.65634 0.66696 0.67045 0.68645 0.70059 0.70297 0.71258 0.72752 0.73381 0.74662 0.74808 0.75744 0.76182 0.77415 0.78886 0.79596 0.84565 0.92694 1.04992 1.05766 1.06585 1.07430 1.08538 1.09321 1.10182 1.10585 1.10866 1.11712 1.11855 1.12518 1.12882 1.14134 1.15186 1.15350 1.16637 1.17246 1.17647 1.18418 1.19630 1.20855 1.21473 1.23137 1.24555 1.26422 1.27559 1.30543 1.31208 1.34174 1.35073 1.36410 1.39238 1.39992 1.40932 1.42421 1.42839 1.44129 1.44823 1.45618 1.46985 1.48129 1.48507 1.49438 1.50115 1.50617 1.51243 1.52737 1.52762 1.54019 1.54536 1.55317 1.56672 1.57106 1.58193 1.58399 1.59327 1.59910 1.60884 1.62174 1.63038 1.64413 1.65018 1.66246 1.68693 1.69986 1.70675 1.71606 1.73465 1.74780 1.75367 1.79849 1.80515 1.81784 1.82650 1.83861 1.84433 1.87548 1.89860 1.91489 1.92167 1.92453 1.95415 1.96866 2.12824 2.14585 2.17023 2.18841 2.21369 2.26017 2.26904 2.29037 2.30838 2.32449 2.33281 2.34905 2.37245 2.38690 2.40625 2.41002 2.42866 2.45797 2.48080 2.48694 2.53064 2.55810 2.58848 2.62020 2.69633 2.72333 2.72841 2.75657 2.77171 2.78234 2.80206 2.80785 2.85129 2.85736 2.87559 2.88546 2.90498 2.92631 2.95634 2.97784 3.16351 3.17330 3.20894 3.21370 3.22032 3.22616 3.23604 3.24285 3.24466 3.24991 3.26297 3.26763 3.27297 3.28142 3.30032 3.31864 3.32271 3.32927 3.34424 3.41460 3.43857 3.44897 3.45606 3.46570 3.47041 3.47964 3.50468 3.66006 3.76709 3.77999 3.79459 3.81423 3.85022 3.86354 3.87241 3.90616 3.91496 3.92933 3.94181 3.94902 3.96875 3.97569 3.99255 4.00306 4.01975 4.02211 4.03131 4.03497 4.04571 4.04932 4.06089 4.06746 4.08645 4.10134 4.21355 4.34092 4.34995 4.47308 4.76677 4.78257 5.12261 5.13404 5.14774 5.14905 5.16060 5.17033 5.17796 5.24618 5.30047 5.43232 5.47416 5.48778 5.50993 5.52118 5.55470 5.56328 5.56657 5.59942 5.72141 5.74919 5.75015 5.76202 5.78566 5.78927 5.79809 5.81025 5.85331 6.45842 6.47166 6.51496 6.53674 6.56203 6.59211 6.66557 6.73806 6.78008 14.67507 50.00431 50.00832 50.01784 50.02562 50.02924 50.04628 50.05842 50.07116 50.08698 66.95390 66.97486 66.98708 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 1.148236 -0.472327 -0.515718 -0.448419 -1.062051 0.459072 0.301036 0.370648 0.333091 -0.776655 0.397633 -0.690095 0.291115 0.288697 0.392356 -0.701746 0.362094 -0.651911 0.350861 -0.619588 0.285751 -0.785097 0.351939 0.408655 -0.592755 0.255991 0.336240 -0.645198 0.285481 0.342667 -1.00000 -1.4264 -0.9593 3.1836 3.6180 -130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789 -19.7880 1.8198 17.9682 -3.1670 -8.7638 3.7789 -17.8569 -28.2692 35.9932 12.8792 -25.5749 5.2263 -34.5882 -7.0863 -1.1575 8.0278 -3167.2691 -1352.8530 -778.3065 -163.7662 -125.8556 38.3309 -22.1545 -84.7740 82.7409 -720.1550 -616.4878 -377.2998 58.0377 7.5994 10.3171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF52 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5007294 RMSD=2.561e-09 Dipole=0.1207718,-0.1771154,-1.4071934 Quadrupole=-4.7863494,-7.5784901,12.3648395,9.8567309,-3.0735866,-5.5712494 PG=C01 [X(B1F3H17O9)] 0 -1.0082736751 -0.9549968383 0.0281096235 0 -2.367514827 -0.7898997131 0.3585884717 0 -0.256206748 -0.8610316452 1.2623085491 0 -0.7890724556 -2.2514712412 -0.5087657733 0 -0.5954189235 0.0837034244 -0.8973596979 0 0.0901695726 -0.2079911908 -1.5219977496 0 -0.7366684565 0.7034246103 2.3977822998 0 2.415576164 1.4600780625 -0.1366007141 0 1.9188738168 -2.2121051413 -1.7909195318 0 1.786205512 -0.4121111562 -2.4098081577 0 2.3417667237 0.1079386529 -1.7545747293 0 -1.940703728 3.3296940701 0.7961327939 0 -1.029954941 3.3561050371 0.4656102982 0 1.9712086906 -0.0542379762 -3.2818943692 0 -2.4129617774 2.8048076131 0.1179793557 0 3.0813043049 0.8250985902 -0.4757147908 0 3.0477139326 0.0800546367 0.1657479715 0 -0.6323603139 1.6211919094 2.6900734403 0 -1.3269266479 2.1254100138 2.2262978189 0 1.8467558815 -2.9675506615 -1.1815381517 0 0.9030535719 -2.9737664432 -0.9550408618 0 0.7896992434 2.1999532131 0.3269977016 0 0.5762621649 2.0616515401 1.2716117482 0 0.2781978462 1.4875771318 -0.1141884338 0 -2.9513667725 1.5441335182 -1.1480883125 0 -3.3824255669 0.8553812703 -0.6256325346 0 -2.0809620913 1.1248168083 -1.3028240749 0 2.5615974496 -1.418770994 1.07855879 0 1.6476258512 -1.2309292359 1.3448301364 0 2.4546138817 -2.0866475803 0.3713324912 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:-1.0083,-.955,.0281;-2.3675,-.7899,.3586;-.2562,-.861,1.2623;-.7891,-2.2515,-.5088;-.5954,.0837,-.8974;.0902,-.208,-1.522;-.7367,.7034,2.3978;2.4156,1.4601,-.1366;1.9189,-2.2121,-1.7909;1.7862,-.4121,-2.4098;2.3418,.1079,-1.7546;-1.9407,3.3297,.7961;-1.03,3.3561,.4656;1.9712,-.0542,-3.2819;-2.413,2.8048,.118;3.0813,.8251,-.4757;3.0477,.0801,.1657;-.6324,1.6212,2.6901;-1.3269,2.1254,2.2263;1.8468,-2.9676,-1.1815;.9031,-2.9738,-.955;.7897,2.2,.327;.5763,2.0617,1.2716;.2782,1.4876,-.1142;-2.9514,1.5441,-1.1481;-3.3824,.8554,-.6256;-2.081,1.1248,-1.3028;2.5616,-1.4188,1.0786;1.6476,-1.2309,1.3448;2.4546,-2.0866,.3713; 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/ CONF52 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 1081.2200754093 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) -0.0346129922 0.000000 1.408549 0.000000 1.448337 2.297693 0.000000 1.420257 2.319477 2.313865 0.000000 1.451152 2.341135 2.381545 2.375194 0.000000 2.041428 3.148878 2.880764 2.444487 0.972260 0.000000 2.905078 3.007988 1.991900 4.145139 3.355885 4.108408 0.000000 4.193145 5.309009 3.805643 4.917711 3.396948 3.179512 4.114884 0.000000 3.668430 5.001618 3.984793 2.996405 3.520065 2.726344 5.753038 4.058129 0.000000 3.747970 5.006010 4.225804 3.691783 2.864519 1.925204 5.542765 3.011424 1.908036 0.000000 3.940884 5.239170 4.097555 4.113515 3.059814 2.285518 5.203214 2.109874 2.358551 1.004207 0.000000 4.451726 4.164693 4.540598 5.846231 3.900534 4.691843 3.303373 4.831421 7.231923 6.178108 5.935096 0.000000 4.333299 4.357737 4.360924 5.696696 3.571431 4.231790 3.294847 3.978600 6.692719 5.513460 5.181536 0.969230 0.000000 4.543656 5.711290 5.124654 4.487452 3.506082 2.580540 6.337616 3.519018 2.623382 0.960642 1.579975 6.586681 5.889076 0.000000 4.014643 3.603037 4.404482 5.347502 3.426191 4.246428 3.524666 5.018754 6.897689 5.862703 5.778149 0.978992 1.528883 6.241333 0.000000 4.488566 5.744033 4.123438 4.944309 3.774354 3.332997 4.780032 0.980506 3.507936 2.636036 1.642168 5.754230 4.918794 3.143277 5.870152 0.000000 4.188235 5.488052 3.606103 4.540034 3.795079 3.417386 4.437580 1.547733 3.218202 2.909832 2.046162 5.986807 5.239256 3.614296 6.102912 0.983714 0.000000 3.723454 3.776234 2.888155 5.025401 3.903193 4.648602 0.968819 4.160043 6.425127 5.999381 5.557901 2.866662 2.848902 6.726815 3.344721 4.944420 4.721257 0.000000 3.797694 3.615272 3.315803 5.189118 3.802750 4.637094 1.549146 4.475744 6.744427 6.133847 5.777270 1.967840 2.168599 6.780025 2.466994 5.331433 5.250412 0.975575 0.000000 3.696595 4.987407 3.851267 2.813003 3.918562 3.288872 5.741226 4.584686 0.973265 2.835945 3.167340 7.609949 7.139831 3.593658 7.290683 4.050492 3.541946 6.495533 6.901004 0.000000 2.948760 4.146265 3.274778 1.893188 3.405418 2.937981 5.239451 4.755686 1.520103 3.075448 3.493717 7.133525 6.769198 3.883149 6.748277 4.405213 3.896352 6.062837 6.410564 0.970522 0.000000 3.643590 4.348358 3.367247 4.796478 2.810003 3.115497 2.976163 1.845485 5.022636 3.912290 3.334424 2.991906 2.160334 4.416044 3.265972 2.790345 3.101387 2.818039 2.844820 5.485995 5.331402 0.000000 3.627288 4.198902 3.038942 4.861781 3.160625 3.632054 2.199279 2.393330 5.426481 4.597425 4.011459 2.858169 2.214764 5.211265 3.289165 3.295064 3.355255 1.914891 2.130169 5.738029 5.515452 0.978253 0.000000 2.764313 3.522813 2.774220 3.908355 1.829597 2.211839 2.820434 2.137673 4.380741 3.339577 2.975330 3.024170 2.353471 3.908688 3.005218 2.902927 3.119247 2.951416 2.908802 4.842290 4.582692 0.981712 1.529329 0.000000 3.377085 2.838780 4.342663 4.414846 2.783202 3.529971 4.264373 5.462074 6.183996 5.278581 5.517947 2.826599 3.095010 5.598184 1.866040 6.112464 6.313372 4.484999 3.789877 6.586228 5.941822 4.074500 4.308937 3.391495 0.000000 3.056378 2.169259 4.035299 4.048663 2.904605 3.740742 4.020467 5.849926 6.234673 5.612893 5.882139 3.197218 3.602575 6.045208 2.300670 6.465539 6.524884 4.375298 3.737854 6.501398 5.756406 4.485756 4.552563 3.749855 0.965998 0.000000 2.692150 2.551185 3.721993 3.701193 1.858805 2.556996 3.959695 4.657396 5.231823 4.306106 4.560554 3.047421 3.034901 4.661221 2.225146 5.236691 5.436134 4.276455 3.744924 5.673548 5.081701 3.471734 3.816572 2.666474 0.978455 1.491640 0.000000 3.750001 5.020955 2.878343 3.799997 4.016022 3.786402 4.137949 3.128211 3.045715 3.712587 3.225804 6.549687 6.006196 4.606958 6.596027 2.778635 1.820992 4.694648 5.385085 2.831564 3.050296 4.098735 4.011504 3.883738 6.643006 6.588433 5.804669 0.000000 2.977196 4.157948 1.941188 3.227200 3.433209 3.419177 3.245812 3.166371 3.296848 3.845384 3.446840 5.828933 5.383619 4.784965 5.854973 3.097914 2.251480 3.891351 4.570554 3.072140 2.980147 3.680078 3.463274 3.375551 5.921685 5.791099 5.144121 0.970324 0.000000 3.659238 4.993460 3.105563 3.365002 3.952557 3.564358 4.698434 3.583125 2.231164 3.314451 3.057519 6.988278 6.463332 4.208377 6.905347 3.096530 2.255799 5.352947 5.956708 1.885972 2.225665 4.598788 4.641885 4.212790 6.686990 6.612148 5.804115 0.978608 1.526821 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:.102,-1.3823,-.385;1.2695,-2.136,-.6147;-.0617,-.4959,-1.5187;-1.0317,-2.2367,-.3428;.2411,-.6175,.8404;-.5998,-.4895,1.3114;1.5861,.5033,-2.0226;-.8361,2.5924,.566;-3.2789,-.6375,.8283;-2.177,.3369,2.0436;-2.0719,1.234,1.6049;3.7409,1.0524,.4203;3.0194,1.6235,.7246;-2.3013,.4958,2.9828;3.567,.2043,.8774;-1.8119,2.5439,.6491;-2.1059,2.1725,-.2131;2.1799,1.2673,-1.9744;2.8865,1.0124,-1.3519;-3.5602,-1.0505,-.007;-2.8286,-1.6562,-.2062;.9289,2.0741,.4184;1.2342,2.0615,-.5109;.7224,1.1295,.5883;2.8141,-1.33,1.6266;2.8115,-1.9687,.9018;1.8781,-1.0455,1.61;-2.4934,1.0427,-1.5876;-1.6473,.5985,-1.7562;-3.0296,.345,-1.1593; 0.5977426 0.3784328 0.3279970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.71D-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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50727126763 -1012.55022478783 -0.042953520199 -1012.55047769904 -0.000252911212 -1012.55089789264 -0.000420193602 -1012.55092586007 -0.000027967424 -1012.55092719023 -0.000001330168 -1012.55092729714 -0.000000106910 -1012.55092731467 -0.000000017527 -1012.55092731496 -0.000000000288 -1012.55092731503 -0.000000000075 -1012.55092732 10 1.009232875248e+03 -4.580046876951e+03 1.477077611971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.42307 3.43965 3.46057 3.47107 3.48130 3.49015 3.49545 3.51503 3.52517 3.53158 3.53406 3.54984 3.55311 3.56283 3.57516 3.57894 3.58793 3.59871 3.60053 3.60492 3.61940 3.64009 3.65980 3.66968 3.68282 3.69197 3.69701 3.71126 3.73437 3.74267 3.75266 3.78387 3.85988 3.94421 3.94695 3.95493 3.99797 3.99999 4.01841 4.03710 4.06191 4.07281 4.10881 4.14251 4.19059 4.21834 4.22966 4.24723 4.25744 4.28353 4.29354 4.30766 4.31580 4.31951 4.33015 4.35466 4.36370 4.39261 4.39858 4.41354 4.42894 4.43794 4.44612 4.46413 4.48222 4.49090 4.50943 4.51107 4.55236 4.73462 4.75252 4.78982 4.79696 4.80308 4.81995 4.82211 4.83729 4.84221 4.84658 4.86234 4.86895 4.88003 4.90043 4.91028 4.91887 4.93067 4.96782 4.97773 4.98658 4.99335 5.00024 5.00322 5.01397 5.02677 5.03400 5.04649 5.06717 5.08386 5.11937 5.12458 5.12944 5.13474 5.14512 5.14773 5.16153 5.17334 5.17819 5.20662 5.23645 5.25248 5.27038 5.27841 5.29902 5.31091 5.31491 5.32684 5.33447 5.33529 5.34761 5.36077 5.36548 5.38551 5.38712 5.39889 5.40209 5.40910 5.41930 5.42568 5.43759 5.44514 5.44732 5.46329 5.46813 5.47334 5.49271 5.50484 5.50946 5.51633 5.53754 5.54508 5.54955 5.56772 5.57765 5.58257 5.59238 5.60133 5.61227 5.63559 5.64621 5.66791 5.68596 5.69799 5.70884 5.71710 5.72122 5.73027 5.73760 5.73845 5.75472 5.77251 5.78141 5.78872 5.79135 5.80518 5.82719 5.83501 5.86585 5.88520 5.89146 5.89520 5.92743 5.93552 5.95339 5.97597 5.98842 6.02130 6.03500 6.09523 6.22628 6.59700 6.60490 6.64316 6.69236 6.70637 6.73773 6.77378 6.77681 6.77754 6.78853 6.80758 6.84723 6.86952 6.88397 6.92024 6.98140 6.98797 7.00931 7.03046 7.06186 7.08348 7.09269 7.11567 7.11869 7.12905 7.14018 7.14559 7.15483 7.15600 7.17246 7.18578 7.19350 7.20212 7.21337 7.22639 7.23682 7.25337 7.29575 7.35881 7.46619 7.50178 7.51307 7.55829 7.57743 7.79309 8.16296 8.20303 14.45969 14.47346 14.48548 14.48659 14.48999 14.49286 14.49683 14.50165 14.50353 14.50514 14.50974 14.51373 14.52158 14.53539 14.54240 14.55069 14.56041 14.56165 14.56639 14.58062 14.58321 14.59409 14.60195 14.61103 14.64993 14.68513 14.70296 14.76660 14.78195 14.79415 14.79849 14.80498 14.81334 14.82823 14.85048 14.86687 15.09513 15.13945 15.18149 15.19927 15.20663 15.21200 15.21764 15.21840 15.22890 16.14348 19.47011 19.49352 19.49930 19.52004 19.52571 19.52664 19.53704 19.54401 19.58468 19.62292 19.64418 19.69875 19.71853 19.75483 19.78396 50.13431 50.13746 50.14825 50.15849 50.16479 50.16723 50.17959 50.18758 50.32222 67.11381 67.18672 67.20745 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 1.280960 -0.517000 -0.536421 -0.466440 -1.013951 0.383909 0.308421 0.381620 0.313767 -0.745554 0.485464 -0.650152 0.253078 0.246268 0.390314 -0.766659 0.367526 -0.657121 0.330255 -0.631086 0.301340 -0.804093 0.329121 0.472265 -0.661808 0.261165 0.365156 -0.639993 0.294420 0.325231 -1.00000 -1.4155 -0.7400 3.0045 3.4027 -127.9967 -107.4648 -91.8096 -2.9652 -8.4130 3.4495 -18.9063 1.6256 17.2807 -2.9652 -8.4130 3.4495 -17.6888 -25.7364 34.3070 12.4713 -23.7235 4.1232 -33.1836 -6.2478 -1.7030 7.0918 -3106.8106 -1341.1944 -773.5521 -155.7000 -119.1151 36.8159 -19.7976 -82.3453 77.1116 -711.0519 -610.9067 -372.9690 53.4414 6.5461 9.7645 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF52 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5509273 RMSD=3.654e-09 Dipole=0.1788094,-0.1408459,-1.3192181 Quadrupole=-4.6569234,-7.2998009,11.9567243,9.3556684,-2.8907558,-5.268925 PG=C01 [X(B1F3H17O9)] 0 -1.0082736751 -0.9549968383 0.0281096235 0 -2.367514827 -0.7898997131 0.3585884717 0 -0.256206748 -0.8610316452 1.2623085491 0 -0.7890724556 -2.2514712412 -0.5087657733 0 -0.5954189235 0.0837034244 -0.8973596979 0 0.0901695726 -0.2079911908 -1.5219977496 0 -0.7366684565 0.7034246103 2.3977822998 0 2.415576164 1.4600780625 -0.1366007141 0 1.9188738168 -2.2121051413 -1.7909195318 0 1.786205512 -0.4121111562 -2.4098081577 0 2.3417667237 0.1079386529 -1.7545747293 0 -1.940703728 3.3296940701 0.7961327939 0 -1.029954941 3.3561050371 0.4656102982 0 1.9712086906 -0.0542379762 -3.2818943692 0 -2.4129617774 2.8048076131 0.1179793557 0 3.0813043049 0.8250985902 -0.4757147908 0 3.0477139326 0.0800546367 0.1657479715 0 -0.6323603139 1.6211919094 2.6900734403 0 -1.3269266479 2.1254100138 2.2262978189 0 1.8467558815 -2.9675506615 -1.1815381517 0 0.9030535719 -2.9737664432 -0.9550408618 0 0.7896992434 2.1999532131 0.3269977016 0 0.5762621649 2.0616515401 1.2716117482 0 0.2781978462 1.4875771318 -0.1141884338 0 -2.9513667725 1.5441335182 -1.1480883125 0 -3.3824255669 0.8553812703 -0.6256325346 0 -2.0809620913 1.1248168083 -1.3028240749 0 2.5615974496 -1.418770994 1.07855879 0 1.6476258512 -1.2309292359 1.3448301364 0 2.4546138817 -2.0866475803 0.3713324912