Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 9Agua-BF3 CONF131 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.025,-1.802,-.0939;-1.3915,-1.8172,-.3593;.2219,-1.0614,1.0755;.4632,-3.0902,.0615;.6677,-1.1758,-1.2586;1.7042,-1.1743,-1.2025;.3457,-.2084,-1.5253;1.1936,1.9502,1.3757;-3.461,.7655,-2.4225;2.9851,1.4639,.4284;-.0986,1.0954,-1.9144;-1.0702,1.0036,-2.0007;3.1727,-1.1118,-1.1282;3.4415,-1.6569,-.38;.0104,1.6824,-1.1286;3.3501,-.1735,-.8476;-2.8311,.7117,-1.6964;-2.8151,-.2184,-1.4462;1.9528,1.5119,1.8149;1.6776,.5923,1.8861;3.4968,1.4206,-.4132;2.9394,1.8796,-1.0505;-.0629,2.5978,.3409;-.0073,3.5451,.1778;-1.008,2.4195,.5988;-2.5896,2.0134,.8759;-2.8248,1.6317,.015;-2.549,1.2438,1.4807;-2.3924,-.2242,2.5048;-1.5,-.4979,2.2677;-2.9548,-.851,2.0392; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212142/Gau-22838.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212142/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF131 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 23 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 25 26 27 28 29 30 31 1.3921 1.4061 1.3863 1.4928 1.038 1.0539 1.4717 1.4313 0.9805 1.7518 0.9628 1.7293 0.9859 0.9797 0.9869 1.8107 0.964 0.9953 1.7329 1.6587 0.9632 1.943 0.9626 0.963 0.9628 0.9957 1.6563 0.9706 0.9796 1.7967 0.9631 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 10 10 10 16 8 8 8 15 15 24 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 12 18 27 18 27 27 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 30 31 31 109.6719 110.9085 108.1427 109.533 110.2701 108.2929 114.9483 116.1472 108.5122 104.2681 106.9223 103.6177 164.734 107.0566 103.4253 105.3457 120.035 105.1143 129.7818 100.5591 93.9312 103.1999 96.6346 103.8216 101.7441 102.7004 104.0952 103.5052 105.9802 114.9815 117.491 111.9399 99.5092 105.9515 100.3354 104.8531 104.3999 99.9412 101.8552 103.7206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 19 11 13 23 17 26 5 5 19 19 11 13 23 17 26 6 7 8 10 15 16 25 27 28 6 7 8 10 15 16 25 27 28 13 11 23 21 23 21 26 26 29 13 11 23 21 23 21 26 26 29 8 8 1 1 1 3 1 3 5 8 8 1 1 1 3 1 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.3201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1738 174.1323 175.833 175.1861 176.5017 175.5933 166.995 175.8263 181.6655 179.8881 187.95 176.3706 189.2193 184.166 184.7707 173.584 180.1697 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 9 9 12 12 18 18 8 8 20 20 10 10 10 20 20 20 7 15 11 11 11 8 8 15 15 24 24 25 25 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 11 11 12 12 12 23 23 23 23 23 23 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 23 23 23 23 23 23 12 12 17 17 17 26 26 26 26 26 26 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 24 25 8 24 25 10 22 10 22 25 28 25 28 25 28 16 22 16 22 15 24 25 15 24 25 17 17 9 18 27 27 28 27 28 27 28 30 31 30 31 -175.666 56.1286 64.4234 -63.7821 -55.4102 176.3843 -51.5842 57.8783 176.6173 -73.9202 10.0583 -100.7632 141.3683 30.5468 29.2585 157.6493 -91.9562 136.6386 -94.9705 15.424 58.0319 -49.3898 -53.5403 -160.9619 -129.7237 124.6018 4.4385 -101.236 105.1714 -0.5031 -103.4116 3.0661 1.7507 108.2284 42.1171 -80.2872 150.7561 -60.138 177.4577 48.501 59.7806 -51.974 -175.4323 -60.9664 43.2533 -124.04 -16.7344 -12.4041 94.9015 102.7509 -149.9435 -22.2848 -128.2994 81.7186 -24.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1081.8289280726 31 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= 394 RedAO= T EigKep= 1.47D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 45 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00128 0.00260 0.00326 0.00369 0.00440 0.00505 0.00621 0.00652 0.00811 0.00949 0.01162 0.01217 0.01297 0.01594 0.01815 0.01843 0.02238 0.02472 0.02609 0.03318 0.03507 0.03581 0.03790 0.04037 0.04082 0.04312 0.04434 0.04772 0.05018 0.05085 0.05311 0.05363 0.05721 0.05930 0.06001 0.06416 0.06799 0.06948 0.07235 0.07385 0.07575 0.08072 0.08516 0.08863 0.09453 0.09761 0.10062 0.10534 0.10714 0.11032 0.11356 0.12015 0.12293 0.12538 0.13184 0.13268 0.15185 0.15774 0.21214 0.23084 0.23663 0.27932 0.33891 0.38224 0.39745 0.41575 0.44307 0.45809 0.46381 0.47111 0.48623 0.49115 0.50612 0.50806 0.51377 0.52540 0.54463 0.54679 0.54733 0.54869 0.54889 0.54919 0.55220 0.55536 0.70919 1.77134 -2.86451036e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.65906 2.70103 2.62967 2.79859 1.94925 1.96576 2.84568 2.80224 1.85443 3.36762 1.82428 3.29067 1.86751 1.85300 1.85901 3.43969 1.82565 1.87543 3.36678 3.22689 1.83446 3.50896 1.83177 1.82433 1.82353 1.87298 3.26692 1.84628 1.85430 3.42044 1.83482 1.82449 1.89251 1.94298 1.89681 1.90608 1.92753 1.89812 2.02292 2.04647 1.92725 1.77855 1.92588 1.81880 2.82210 1.90808 1.88718 1.84981 2.19407 1.85492 2.20159 1.70165 1.55854 1.88139 1.89864 1.81619 1.81605 1.77551 1.83949 1.90593 1.64954 2.16834 1.91895 2.11403 1.68738 1.86470 1.77408 1.80471 1.81655 1.78559 1.93688 1.83166 3.15932 3.21952 3.01436 3.05526 3.02754 3.08581 2.96252 2.97713 3.03964 3.18411 3.15465 3.14128 3.21226 3.32214 3.20291 3.18862 3.07593 3.11764 -2.99940 0.95625 1.20983 -1.11771 -0.88154 3.07411 -0.76068 1.16637 3.11430 -1.24183 0.49015 -1.52667 2.88343 0.86661 0.31058 2.70719 -1.61439 2.15064 -1.73594 0.22567 0.31113 -1.61379 -1.72693 2.63134 -2.34680 2.10131 0.01869 -1.81637 1.71015 -0.12492 -1.63350 0.35244 0.28742 2.27336 1.02535 -1.28933 2.73379 -0.87004 3.09846 0.83839 0.65360 -1.35053 -2.69351 -0.66398 1.21851 -1.80787 0.05060 -0.14976 1.70871 2.02569 -2.39902 -0.96992 -2.90498 0.85419 -1.08087 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00010 -0.00030 0.00023 -0.00016 0.00000 0.00006 0.00001 -0.00048 -0.00033 0.00216 -0.00000 0.00038 -0.00019 -0.00004 0.00013 0.00291 -0.00001 -0.00015 -0.00104 0.00099 0.00000 -0.00139 -0.00001 -0.00007 -0.00005 -0.00003 -0.00095 0.00001 0.00005 -0.00036 -0.00012 -0.00004 0.00006 -0.00031 0.00002 0.00017 0.00001 0.00004 0.00058 0.00052 0.00071 0.00159 0.00028 0.00013 -0.00472 0.00125 -0.00219 -0.00018 0.00000 -0.00018 0.00040 0.00070 0.00085 -0.00191 0.00527 -0.00006 0.00019 0.00182 0.00058 -0.00028 -0.00558 0.00317 0.00211 -0.00137 0.00082 0.00032 -0.00041 0.00279 0.00011 -0.00110 -0.00598 0.00023 -0.00036 0.00222 -0.00106 -0.00053 0.00166 -0.00163 -0.00041 -0.00006 0.00089 0.00133 0.00097 -0.00056 0.00259 -0.00069 -0.00048 0.00143 0.00102 0.00182 0.00397 0.00155 0.00388 0.00146 0.00364 0.00121 -0.00505 -0.00411 -0.00854 -0.00760 -0.00364 -0.00308 -0.00141 -0.00085 0.00567 0.00329 0.00384 0.00797 0.00558 0.00613 -0.00522 -0.00649 -0.00497 -0.00624 -0.00027 -0.00320 0.00129 -0.00163 0.00239 -0.00054 -0.00009 0.00103 0.00200 0.00313 -0.00351 0.00181 -0.00447 -0.00507 0.00025 -0.00603 0.00432 0.00338 -0.00390 -0.00354 -0.00534 0.00197 0.00253 -0.00381 -0.00325 -0.00533 -0.00477 0.00407 0.00659 0.00466 0.00719 -0.00005 0.00028 -0.00017 0.00006 0.00002 -0.00010 -0.00010 0.00058 0.00034 -0.00211 0.00001 -0.00030 0.00020 0.00004 -0.00013 -0.00293 0.00001 0.00015 0.00096 -0.00088 0.00001 0.00143 0.00001 0.00008 0.00005 0.00005 0.00087 -0.00001 -0.00003 0.00021 0.00012 0.00005 -0.00007 0.00029 0.00001 -0.00020 0.00001 -0.00004 -0.00056 -0.00042 -0.00060 -0.00154 -0.00052 -0.00009 0.00478 -0.00117 0.00212 0.00021 -0.00012 0.00016 -0.00017 -0.00069 -0.00099 0.00191 -0.00559 0.00005 -0.00010 -0.00180 -0.00064 0.00027 0.00594 -0.00344 -0.00229 0.00145 -0.00081 -0.00030 0.00047 -0.00286 -0.00012 0.00131 0.00597 -0.00025 0.00030 -0.00223 0.00115 0.00049 -0.00174 0.00171 0.00043 0.00008 -0.00077 -0.00133 -0.00096 0.00044 -0.00295 0.00058 0.00050 -0.00117 -0.00088 -0.00203 -0.00395 -0.00185 -0.00388 -0.00178 -0.00362 -0.00152 0.00531 0.00435 0.00852 0.00756 0.00356 0.00297 0.00160 0.00101 -0.00588 -0.00343 -0.00389 -0.00816 -0.00571 -0.00617 0.00565 0.00697 0.00529 0.00661 0.00023 0.00321 -0.00146 0.00152 -0.00258 0.00041 0.00019 -0.00102 -0.00201 -0.00322 0.00359 -0.00206 0.00469 0.00510 -0.00055 0.00620 -0.00459 -0.00341 0.00409 0.00365 0.00543 -0.00217 -0.00275 0.00396 0.00338 0.00553 0.00495 -0.00426 -0.00693 -0.00480 -0.00747 0.00004 -0.00002 0.00006 -0.00010 0.00002 -0.00003 -0.00009 0.00010 0.00001 0.00005 0.00001 0.00008 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00008 0.00011 0.00001 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00008 0.00001 0.00002 -0.00016 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00010 0.00011 0.00005 -0.00024 0.00003 0.00005 0.00008 -0.00007 0.00003 -0.00011 -0.00002 0.00024 0.00001 -0.00015 -0.00000 -0.00032 0.00000 0.00010 0.00002 -0.00006 -0.00000 0.00036 -0.00025 -0.00017 0.00008 0.00002 0.00002 0.00006 -0.00008 -0.00002 0.00022 -0.00001 -0.00001 -0.00006 -0.00001 0.00010 -0.00005 -0.00007 0.00008 0.00002 0.00003 0.00012 -0.00000 0.00000 -0.00012 -0.00036 -0.00011 0.00000 0.00026 0.00014 -0.00021 0.00002 -0.00031 0.00000 -0.00032 0.00002 -0.00030 0.00027 0.00024 -0.00001 -0.00004 -0.00008 -0.00011 0.00020 0.00017 -0.00020 -0.00015 -0.00005 -0.00019 -0.00014 -0.00004 0.00042 0.00047 0.00033 0.00038 -0.00005 0.00001 -0.00017 -0.00011 -0.00019 -0.00013 0.00010 0.00001 -0.00001 -0.00010 0.00008 -0.00026 0.00023 0.00003 -0.00031 0.00018 -0.00027 -0.00004 0.00019 0.00011 0.00009 -0.00020 -0.00022 0.00015 0.00013 0.00020 0.00018 -0.00020 -0.00033 -0.00014 -0.00028 2.65910 2.70101 2.62973 2.79849 1.94926 1.96573 2.84559 2.80235 1.85444 3.36767 1.82428 3.29075 1.86752 1.85300 1.85901 3.43967 1.82565 1.87543 3.36670 3.22700 1.83447 3.50900 1.83177 1.82434 1.82353 1.87301 3.26684 1.84628 1.85431 3.42028 1.83482 1.82450 1.89250 1.94297 1.89684 1.90606 1.92755 1.89812 2.02294 2.04657 1.92736 1.77860 1.92564 1.81883 2.82216 1.90816 1.88711 1.84984 2.19395 1.85490 2.20183 1.70167 1.55839 1.88139 1.89832 1.81619 1.81615 1.77553 1.83943 1.90593 1.64989 2.16809 1.91878 2.11411 1.68739 1.86473 1.77414 1.80463 1.81653 1.78581 1.93687 1.83165 3.15926 3.21951 3.01446 3.05522 3.02747 3.08590 2.96254 2.97715 3.03977 3.18411 3.15465 3.14116 3.21190 3.32203 3.20291 3.18888 3.07606 3.11743 -2.99938 0.95594 1.20983 -1.11803 -0.88152 3.07381 -0.76041 1.16661 3.11428 -1.24188 0.49007 -1.52677 2.88362 0.86678 0.31038 2.70704 -1.61445 2.15045 -1.73608 0.22562 0.31155 -1.61332 -1.72661 2.63171 -2.34685 2.10133 0.01852 -1.81649 1.70996 -0.12504 -1.63340 0.35244 0.28741 2.27325 1.02543 -1.28959 2.73401 -0.87001 3.09815 0.83857 0.65333 -1.35057 -2.69333 -0.66387 1.21860 -1.80806 0.05038 -0.14961 1.70884 2.02589 -2.39884 -0.97012 -2.90532 0.85405 -1.08114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001049 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.426596e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 23 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 25 26 27 28 29 30 31 1.4071 1.4293 1.3916 1.481 1.0315 1.0402 1.5059 1.4829 0.9813 1.7821 0.9654 1.7413 0.9882 0.9806 0.9837 1.8202 0.9661 0.9924 1.7816 1.7076 0.9708 1.8569 0.9693 0.9654 0.965 0.9911 1.7288 0.977 0.9813 1.81 0.9709 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 10 10 10 16 8 8 8 15 15 24 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 12 18 27 18 27 27 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 30 31 31 108.4331 111.3246 108.6791 109.2105 110.4394 108.7542 115.9046 117.2539 110.4233 101.9035 110.3447 104.2096 161.6946 109.325 108.1276 105.9865 125.7107 106.2791 126.1421 97.4975 89.298 107.7959 108.7838 104.0599 104.052 101.7292 105.3948 109.2017 94.5114 124.2368 109.9478 121.125 96.6796 106.8397 101.6471 103.4024 104.0806 102.3069 110.9752 104.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 19 19 11 13 23 17 26 5 5 19 19 11 13 23 17 6 7 8 10 15 16 25 27 28 6 7 8 10 15 16 25 27 13 11 23 21 23 21 26 26 29 13 11 23 21 23 21 26 26 8 8 1 1 1 3 1 3 5 8 8 1 1 1 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.4649 172.7099 175.0536 173.4654 176.8042 169.7397 170.5768 174.1588 182.4361 180.7481 179.982 184.0488 190.3448 183.5131 182.6947 176.2376 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 9 9 12 12 18 18 8 8 20 20 10 10 10 20 20 20 7 15 11 11 11 8 8 15 15 24 24 25 25 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 11 11 12 12 12 23 23 23 23 23 23 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 23 23 23 23 23 23 12 12 17 17 17 26 26 26 26 26 26 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 24 25 8 24 25 10 22 10 22 25 28 25 28 25 28 16 22 16 22 15 24 25 15 24 25 17 17 9 18 27 27 28 27 28 27 28 30 31 30 -171.8529 54.7891 69.318 -64.0399 -50.5084 176.1336 -43.5839 66.8283 178.436 -71.1518 28.0838 -87.4715 165.2083 49.6531 17.7949 155.1105 -92.4978 123.2224 -99.4621 12.9297 17.8264 -92.4633 -98.9459 150.7644 -134.462 120.3964 1.0711 -104.0706 97.9845 -7.1571 -93.5927 20.1933 16.4678 130.2538 58.7484 -73.8734 156.6346 -49.8497 177.5285 48.0364 37.4484 -77.3798 -154.327 -38.0434 69.8155 -103.5831 2.8994 -8.5805 97.9019 116.0637 -137.4539 -55.5724 -166.4432 48.9418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0328546077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.025,-1.802,-.0939;-1.3915,-1.8172,-.3593;.2219,-1.0614,1.0755;.4632,-3.0902,.0615;.6678,-1.1758,-1.2586;1.7042,-1.1743,-1.2025;.3457,-.2084,-1.5253;1.1936,1.9502,1.3757;-3.461,.7655,-2.4225;2.9851,1.4639,.4284;-.0986,1.0954,-1.9144;-1.0702,1.0036,-2.0007;3.1727,-1.1118,-1.1282;3.4414,-1.6569,-.38;.0104,1.6824,-1.1286;3.3501,-.1735,-.8476;-2.8311,.7116,-1.6964;-2.8151,-.2184,-1.4462;1.9528,1.5119,1.8149;1.6776,.5923,1.8862;3.4968,1.4206,-.4132;2.9394,1.8796,-1.0504;-.0629,2.5978,.3409;-.0073,3.5451,.1778;-1.008,2.4195,.5988;-2.5896,2.0134,.8759;-2.8248,1.6317,.015;-2.549,1.2438,1.4807;-2.3924,-.2242,2.5048;-1.5,-.4979,2.2677;-2.9548,-.851,2.0392; 0.000000 1.392077 0.000000 1.406080 2.287525 0.000000 1.386304 2.288482 2.280869 0.000000 1.492795 2.336768 2.379049 2.334391 0.000000 2.147810 3.272251 2.720154 2.609319 1.038009 0.000000 2.173896 2.639221 2.739921 3.291885 1.053922 1.697912 0.000000 4.209992 4.887347 3.178690 5.259871 4.121671 4.082948 3.714118 0.000000 4.880684 3.900092 5.397941 6.036261 4.708556 5.650810 4.030455 6.123355 0.000000 4.472123 5.526364 3.798856 5.218682 3.896710 3.355680 3.685170 2.084121 7.082980 0.000000 3.422634 3.545837 3.700521 4.662499 2.485118 2.984754 1.431324 3.636666 3.416532 3.890266 0.000000 3.549623 3.279416 3.923883 4.833550 2.884632 3.616353 1.923452 4.173858 2.439412 4.749550 0.979684 0.000000 3.430933 4.681915 3.683206 3.559667 2.509145 1.471654 2.994284 4.422900 7.014682 3.015316 4.023820 4.820583 0.000000 3.481239 4.835600 3.583107 3.334571 2.949022 1.981721 3.604680 4.598574 7.595024 3.255959 4.739381 5.482697 0.963970 0.000000 3.634929 3.847599 3.525758 4.939503 2.935693 3.321939 1.960839 2.782677 3.816473 3.364701 0.986865 1.545621 4.219872 4.845978 0.000000 3.822486 5.042094 3.777882 4.203352 2.892856 1.958690 3.080121 3.755497 7.053632 2.107695 3.826472 4.717436 0.995271 1.558078 3.831047 0.000000 4.093968 3.202434 4.488621 5.328820 3.999502 4.936588 3.311719 5.212456 0.962813 6.237698 2.767835 1.810673 6.300218 6.832823 3.055885 6.301650 0.000000 3.481606 2.400967 4.036493 4.611720 3.616970 4.625804 3.161813 5.360570 1.529184 6.323549 3.053593 2.201250 6.062453 6.507769 3.420099 6.194394 0.963208 0.000000 4.305481 5.195561 3.188171 5.145132 4.280348 4.047458 4.086473 0.980491 6.915341 1.729279 4.276594 4.894442 4.127160 4.132206 3.530730 3.447005 5.987872 6.030042 0.000000 3.542903 4.501848 2.347506 4.285395 3.746392 3.558263 3.748786 1.529326 6.708216 2.143490 4.225204 4.777804 3.771669 3.647696 3.613408 3.295033 5.759943 5.652106 0.962566 0.000000 4.784382 5.863576 4.370537 5.456712 3.931884 3.251136 3.717555 2.964033 7.271727 0.985885 3.909805 4.852996 2.651253 3.078218 3.568686 1.658721 6.495473 6.602567 2.712325 3.046779 0.000000 4.822503 5.735869 4.533605 5.662743 3.813023 3.297717 3.363433 2.989807 6.639983 1.536803 3.254401 4.212749 3.001406 3.634317 2.936705 2.103519 5.922807 6.137804 3.052626 3.445704 0.963000 0.000000 4.421396 4.663411 3.743026 5.719072 4.163219 4.442254 3.394784 1.751849 4.747711 3.253318 2.710141 3.006536 5.136938 5.559036 1.732864 4.554255 3.920542 4.324232 2.723010 3.072337 3.824412 3.386096 0.000000 5.354012 5.564016 4.698702 6.652928 4.980538 5.206457 4.136897 2.328245 5.139599 3.653623 3.222818 3.512079 5.788274 6.266253 2.275225 5.113845 4.417496 4.968341 3.264323 3.804791 4.140238 3.600790 0.962832 0.000000 4.389478 4.360598 3.722440 5.727980 4.380008 4.849370 3.640102 2.381343 4.228636 4.109423 2.982675 2.960778 5.738506 6.113339 2.136432 5.273395 3.392384 3.795536 3.326979 3.494060 4.723892 4.312007 0.995704 1.563782 0.000000 4.698412 4.199363 4.171154 6.002408 5.033633 5.737433 4.395242 3.816585 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3.211704 1.728778 0.000000 4.302226 3.640211 4.067969 5.637440 4.500929 5.335551 3.832039 4.004012 2.548397 5.951486 3.254507 2.584235 6.659864 7.223962 3.004644 6.619609 1.856862 2.343528 4.686387 4.362950 6.760367 6.872160 3.015565 3.596441 2.150626 0.977007 0.000000 4.278980 3.863500 3.570936 5.517528 4.800079 5.511817 4.328716 3.514906 3.913860 5.584698 4.093834 3.677878 6.722880 7.157218 3.634377 6.559685 3.155941 3.268643 4.032526 3.712885 6.500555 6.758620 3.065719 3.712610 2.176679 0.981252 1.543979 0.000000 3.848265 3.658336 2.835392 4.775352 4.817294 5.419810 4.720795 3.814392 5.022662 5.499632 5.027391 4.754067 6.532876 6.729784 4.661049 6.396124 4.247982 3.941085 3.891067 3.341904 6.413599 6.910786 4.179159 4.951637 3.541067 2.787784 3.142368 1.810018 0.000000 2.923505 2.928393 1.875496 3.834222 3.948116 4.519388 3.974762 3.459597 4.859599 4.874424 4.508246 4.329390 5.633250 5.796517 4.244169 5.556297 4.026470 3.572310 3.413515 2.691432 5.732830 6.282788 4.046055 4.921604 3.566330 3.110762 3.263725 2.228919 0.970946 0.000000 4.126507 3.695848 3.317878 4.914471 5.258286 5.938650 5.244885 4.749751 5.053115 6.359179 5.612830 5.218531 7.122653 7.257482 5.362756 7.085866 4.403419 4.008711 4.802411 4.176783 7.243363 7.770989 5.030522 5.800574 4.322488 3.275617 3.489704 2.336540 0.965479 1.535723 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3956,1.7679,-.2648;-.8771,2.2478,.0956;.2367,.8066,-1.3106;1.2173,2.7985,-.7111;1.0201,1.1415,.923;2.0091,.8672,.8202;.4833,.3909,1.4033;.2865,-2.3063,-.7121;-3.2802,1.2092,2.3186;2.5313,-2.0857,-.6229;-.308,-.6007,2.171;-1.1916,-.1764,2.1989;3.4577,.4639,.7384;3.9122,1.0316,.1023;-.4477,-1.4146,1.6364;3.5018,-.4547,.3653;-2.6738,.7625,1.7146;-2.2229,1.4622,1.215;.9532,-1.9727,-1.3502;.7816,-1.0196,-1.3933;3.4424,-2.0496,-.2417;3.4357,-2.6706,.4975;-.9541,-2.6956,.5065;-1.1475,-3.5881,.8185;-1.82,-2.2873,.2499;-3.1799,-1.2974,-.1494;-3.1145,-.5917,.5231;-2.905,-.8588,-.9831;-2.2309,-.0182,-2.4374;-1.4134,.3735,-2.0896;-2.7812,.7347,-2.6874; 0.5059338 0.3941235 0.3201881 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= 405 404 405 405 405 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -1.91096233e+00 -9.61276367e-01 2.11397390e+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 31 5 9 9 9 8 1 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 0.003120765 0.004674538 -0.005695969 -0.009380103 0.001840267 -0.002175867 0.000456097 0.006408666 0.008097779 0.004116860 -0.009069474 0.000932612 0.000674244 0.000097621 -0.001478415 -0.003943200 -0.000626837 0.000431117 0.000794528 -0.003674390 0.001644794 -0.002502873 0.001360386 -0.001678865 -0.002314395 0.001008305 -0.002340163 -0.000831998 0.000501410 0.001680739 0.000370498 0.001967461 -0.001556149 -0.001689173 0.000190139 -0.000073006 0.002286345 -0.000477943 -0.001319325 0.001162548 -0.001985231 0.001458634 0.000216347 0.000702361 0.000511320 0.000707151 0.000280458 -0.000123286 0.001778854 0.002891241 0.001609849 0.000749022 -0.005130401 0.001883606 0.002759528 0.001246708 0.002217658 -0.001734987 -0.004797573 0.000433651 0.002800698 -0.000016289 -0.000269533 -0.001230283 0.002028794 -0.002576769 0.001344892 -0.000670557 0.000521963 0.000475537 0.002824200 -0.000233634 0.000303280 0.000655490 -0.000018214 -0.001225412 0.002013287 0.001242514 -0.000737940 -0.001226846 -0.003785149 -0.000358301 -0.001435663 0.001656148 -0.001481155 0.003142306 0.002142788 0.006375608 -0.001968316 -0.001921374 -0.003062983 -0.002754119 -0.001219456 0.009380103 0.002709306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04091539121 -1013.04096453107 -0.000049139864 -1013.04096474490 -0.000000213832 -1013.04096502198 -0.000000277081 -1013.04096503961 -0.000000017625 -1013.04096504005 -0.000000000447 -1013.04096504024 -0.000000000189 -1013.04096504 7 1.009743148051e+03 -4.565337498174e+03 1.460148061365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT40854.700S Fri Sep 30 00:35:46 2022 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 31 B F F F O H 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 0.960925 -0.435932 -0.433212 -0.411270 -0.951686 0.579144 0.597465 0.379522 0.359708 0.397928 -0.791008 0.395382 -0.776338 0.325585 0.423182 0.466845 -0.654620 0.316631 -0.660955 0.303252 -0.706378 0.304184 -0.799396 0.332300 0.461289 -0.787888 0.373788 0.425395 -0.614816 0.320388 0.300587 -0.00000 -24.66167 -24.65813 -24.65176 -19.16320 -19.14128 -19.13566 -19.13205 -19.13056 -19.12975 -19.12452 -19.11984 -19.11561 -6.87602 -1.21446 -1.17161 -1.16873 -1.06420 -1.03342 -1.02626 -1.02420 -1.02116 -1.01208 -1.01137 -1.00127 -0.99639 -0.60118 -0.58496 -0.55701 -0.55146 -0.54369 -0.54250 -0.53804 -0.53321 -0.53226 -0.52695 -0.52238 -0.51180 -0.50463 -0.44596 -0.44484 -0.43392 -0.42807 -0.42547 -0.41686 -0.40979 -0.40528 -0.40091 -0.39727 -0.39506 -0.38537 -0.38276 -0.37560 -0.37112 -0.33912 -0.33678 -0.33272 -0.33059 -0.32721 -0.32567 -0.31901 -0.31823 -0.00580 0.01604 0.02494 0.02826 0.05630 0.06200 0.07097 0.08103 0.08709 0.10167 0.11288 0.11401 0.12196 0.12808 0.12927 0.13364 0.14315 0.14855 0.15317 0.16278 0.16353 0.17352 0.17672 0.17936 0.18393 0.18702 0.19204 0.20184 0.20724 0.20942 0.21872 0.22371 0.22722 0.22967 0.23165 0.24064 0.24260 0.25004 0.25254 0.25399 0.26340 0.26745 0.27252 0.27617 0.28138 0.28389 0.28783 0.29040 0.29478 0.29767 0.29959 0.30668 0.31019 0.31327 0.32533 0.32698 0.34513 0.35484 0.36394 0.36673 0.36828 0.38784 0.39647 0.40250 0.41746 0.43889 0.44796 0.46446 0.47073 0.47214 0.48436 0.50390 0.50658 0.51903 0.53244 0.53834 0.54706 0.55324 0.55880 0.56242 0.57095 0.57998 0.59157 0.59381 0.60052 0.60573 0.61930 0.63473 0.64908 0.65737 0.66071 0.67254 0.68930 0.70310 0.71215 0.79017 0.93891 0.94701 0.95954 0.96620 0.97149 0.97960 0.98380 0.99415 1.01116 1.01635 1.02297 1.02510 1.03376 1.04458 1.05391 1.06074 1.06232 1.07399 1.07612 1.08382 1.09907 1.10584 1.11787 1.11927 1.12592 1.13816 1.14800 1.15571 1.17274 1.24366 1.25748 1.26103 1.26690 1.26828 1.28249 1.29414 1.30372 1.31079 1.31999 1.32677 1.33001 1.33775 1.34581 1.35780 1.36587 1.36966 1.37843 1.38559 1.39391 1.39609 1.40912 1.41416 1.43211 1.44846 1.45103 1.45799 1.47302 1.48213 1.48656 1.52166 1.52657 1.54411 1.55547 1.56415 1.57134 1.57951 1.59039 1.61462 1.62502 1.63564 1.64277 1.65092 1.67410 1.68584 1.71487 1.72892 1.73188 1.73660 1.75026 1.78575 1.78942 1.80830 1.85253 1.86175 1.89849 1.97130 1.99658 2.01859 2.02838 2.03386 2.04360 2.04884 2.08932 2.10104 2.18271 2.20009 2.21940 2.24226 2.25238 2.28565 2.30438 2.34237 2.34615 2.35179 2.37489 2.39483 2.41036 2.42717 2.44580 2.46113 2.53508 2.58002 2.59745 2.60741 2.62554 2.67773 2.69511 2.70239 2.71276 2.73035 2.75595 2.76932 2.79340 2.81727 2.84139 2.85839 2.88869 2.91982 3.07439 3.08082 3.08513 3.09118 3.09857 3.10873 3.11186 3.12573 3.14286 3.14653 3.15343 3.16188 3.18029 3.18460 3.18665 3.20972 3.23290 3.26332 3.29312 3.30670 3.31139 3.32371 3.32688 3.34732 3.35775 3.36683 3.47139 3.60191 3.67281 3.68715 3.71093 3.71516 3.72102 3.72909 3.75341 3.77112 3.79432 3.80972 3.81371 3.82581 3.82975 3.83551 3.87959 3.88687 3.90544 3.91525 3.92052 3.92475 3.92992 3.93815 3.94258 3.94915 3.96753 3.97182 4.08127 4.23186 4.24648 4.39040 4.64526 4.65741 4.98140 4.99749 5.00384 5.01027 5.01821 5.03463 5.03781 5.06420 5.08429 5.36172 5.38286 5.39337 5.40309 5.42549 5.45273 5.45872 5.49378 5.57004 5.63760 5.64151 5.65363 5.66539 5.67168 5.67514 5.71867 5.74254 5.81268 6.31940 6.33307 6.36587 6.41581 6.43234 6.44590 6.53665 6.64686 6.66762 14.55287 49.88211 49.88940 49.89933 49.90684 49.91499 49.93513 49.94283 49.94422 49.97809 66.82357 66.84165 66.84533 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 31 B F F F O H 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 1.000678 -0.422020 -0.443226 -0.407368 -0.955488 0.607705 0.599560 0.393235 0.365727 0.423693 -0.776298 0.374966 -0.767849 0.325223 0.423987 0.458133 -0.683618 0.322023 -0.708881 0.322936 -0.750809 0.317568 -0.795731 0.351470 0.424433 -0.770130 0.387670 0.404518 -0.680310 0.338683 0.319521 -0.00000 -1.33310465e+00 -4.32522655e-01 1.94460791e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3884 -1.0994 4.9427 6.0926 -77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686 5.1172 0.4591 -5.5763 -10.6902 -5.4735 -9.8686 -10.0467 -79.1562 9.1816 -20.7544 65.9997 26.5764 -42.8426 32.1733 45.9469 -14.6962 -2215.5117 -1288.8606 -912.6991 -93.7927 -76.4105 -20.2819 -92.4480 -60.0208 -34.5162 -563.0682 -421.6273 -375.4086 -75.1109 24.7441 -67.0114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.040965 4.175E-9 9.873E-6 7.819957,0.5808327,-8.4007897,4.9570487,2.5818065,-7.2237169 C01 [X(B1F3H18O9)] -1.2850207 1.2140764 -1.618791 0.000009124 -0.000007330 -0.000032615 -0.000017831 0.000009825 -0.000008865 -0.000003585 0.000000168 0.000000402 -0.000008746 0.000000010 -0.000013861 -0.000005965 0.000015827 0.000011318 -0.000018183 -0.000005779 -0.000007795 0.000000759 -0.000005737 0.000000778 0.000004883 -0.000006529 0.000010587 0.000002605 0.000016603 -0.000008251 0.000006837 -0.000003350 0.000008889 0.000001014 0.000011788 -0.000003157 -0.000003387 0.000022415 0.000002034 0.000000425 -0.000004579 0.000000230 -0.000005375 -0.000009237 -0.000012878 0.000008098 0.000001899 0.000004090 -0.000000596 -0.000011880 -0.000008014 -0.000003430 0.000016003 0.000001697 -0.000005824 0.000007809 -0.000000987 -0.000001626 -0.000009626 0.000005652 0.000000842 -0.000013035 -0.000000008 0.000005267 -0.000028184 0.000002576 -0.000000164 -0.000003968 0.000003279 0.000015105 0.000005257 -0.000006434 0.000014459 0.000001919 0.000019112 -0.000006456 -0.000008393 0.000026136 0.000006444 0.000018011 0.000002739 0.000007475 0.000005450 0.000008754 -0.000000592 0.000000807 0.000002511 0.000009305 0.000006436 0.000001522 -0.000002068 -0.000013362 -0.000000487 -0.000008813 -0.000009238 -0.000008954 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0598,-1.7701,-.2339;-1.4333,-1.8216,-.5349;.1045,-1.0915,1.0133;.485,-3.0469,-.1356;.636,-1.0376,-1.3167;1.6667,-1.0459,-1.2764;.2893,-.084,-1.5459;.9406,1.9642,1.1316;-3.6043,.2895,-2.1551;3.0374,1.2357,.7212;-.2558,1.2291,-1.9672;-1.2202,1.0525,-1.982;3.1725,-1.0392,-1.2833;3.4977,-1.8403,-.8523;-.1428,1.8925,-1.2496;3.4805,-.2819,-.7207;-2.8663,.4104,-1.5447;-2.5876,-.4795,-1.275;1.5322,1.3306,1.5916;1.1173,.4679,1.439;3.8819,1.0763,.2333;3.9956,1.8446,-.34;-.2234,2.9342,.1935;-.1919,3.8956,.1171;-1.1495,2.6971,.4552;-2.6965,1.9989,.7838;-2.8606,1.4894,-.0335;-2.4981,1.313,1.4569;-1.9847,-.0015,2.5903;-1.3224,-.4801,2.0658;-2.6986,-.6365,2.7291; Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 9Agua-BF3 CONF131 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0598,-1.7701,-.2339;-1.4333,-1.8216,-.5349;.1045,-1.0915,1.0133;.485,-3.0469,-.1356;.636,-1.0376,-1.3167;1.6667,-1.0459,-1.2764;.2893,-.084,-1.5459;.9406,1.9642,1.1316;-3.6043,.2895,-2.1551;3.0374,1.2357,.7212;-.2558,1.2291,-1.9672;-1.2202,1.0525,-1.982;3.1725,-1.0392,-1.2833;3.4977,-1.8403,-.8523;-.1428,1.8925,-1.2496;3.4805,-.2819,-.7207;-2.8663,.4104,-1.5447;-2.5876,-.4795,-1.275;1.5322,1.3306,1.5916;1.1173,.4679,1.439;3.8819,1.0763,.2333;3.9956,1.8446,-.34;-.2234,2.9342,.1935;-.1919,3.8956,.1171;-1.1495,2.6971,.4552;-2.6965,1.9989,.7838;-2.8606,1.4894,-.0335;-2.4981,1.313,1.4569;-1.9847,-.0015,2.5903;-1.3224,-.4801,2.0658;-2.6986,-.6365,2.7291; Optimization 9Agua-BF3 CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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/water/CONF131/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 23 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 25 26 27 28 29 30 31 1.4071 1.4293 1.3916 1.481 1.0315 1.0402 1.5059 1.4829 0.9813 1.7821 0.9654 1.7413 0.9882 0.9806 0.9837 1.8202 0.9661 0.9924 1.7816 1.7076 0.9708 1.8569 0.9693 0.9654 0.965 0.9911 1.7288 0.977 0.9813 1.81 0.9709 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 10 10 10 16 8 8 8 15 15 24 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 12 18 27 18 27 27 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 30 31 31 108.4331 111.3246 108.6791 109.2105 110.4394 108.7542 115.9046 117.2539 110.4233 101.9035 110.3447 104.2096 161.6946 109.325 108.1276 105.9865 125.7107 106.2791 126.1421 97.4975 89.298 107.7959 108.7838 104.0599 104.052 101.7292 105.3948 109.2017 94.5114 124.2368 109.9478 121.125 96.6796 106.8397 101.6471 103.4024 104.0806 102.3069 110.9752 104.9466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 19 11 13 23 17 26 5 5 19 19 11 13 23 17 26 6 7 8 10 15 16 25 27 28 6 7 8 10 15 16 25 27 28 13 11 23 21 23 21 26 26 29 13 11 23 21 23 21 26 26 29 8 8 1 1 1 3 1 3 5 8 8 1 1 1 3 1 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.0157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.4649 172.7099 175.0536 173.4654 176.8042 169.7397 170.5768 174.1588 182.4361 180.7481 179.982 184.0488 190.3448 183.5131 182.6947 176.2376 178.6274 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 9 9 12 12 18 18 8 8 20 20 10 10 10 20 20 20 7 15 11 11 11 8 8 15 15 24 24 25 25 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 11 11 12 12 12 23 23 23 23 23 23 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 23 23 23 23 23 23 12 12 17 17 17 26 26 26 26 26 26 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 24 25 8 24 25 10 22 10 22 25 28 25 28 25 28 16 22 16 22 15 24 25 15 24 25 17 17 9 18 27 27 28 27 28 27 28 30 31 30 31 -171.8529 54.7891 69.318 -64.0399 -50.5084 176.1336 -43.5839 66.8283 178.436 -71.1518 28.0838 -87.4715 165.2083 49.6531 17.7949 155.1105 -92.4978 123.2224 -99.4621 12.9297 17.8264 -92.4633 -98.9459 150.7644 -134.462 120.3964 1.0711 -104.0706 97.9845 -7.1571 -93.5927 20.1933 16.4678 130.2538 58.7484 -73.8734 156.6346 -49.8497 177.5285 48.0364 37.4484 -77.3798 -154.327 -38.0434 69.8155 -103.5831 2.8994 -8.5805 97.9019 116.0637 -137.4539 -55.5724 -166.4432 48.9418 -61.9291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00047 0.00095 0.00104 0.00136 0.00168 0.00233 0.00261 0.00342 0.00349 0.00388 0.00442 0.00509 0.00618 0.00695 0.00727 0.00753 0.00787 0.00850 0.00892 0.00922 0.01031 0.01081 0.01120 0.01157 0.01297 0.01314 0.01391 0.01439 0.01489 0.01532 0.01578 0.01648 0.01720 0.01863 0.02001 0.02032 0.02177 0.02225 0.02350 0.02413 0.02632 0.02743 0.03093 0.03240 0.04117 0.04351 0.04531 0.04885 0.05665 0.05849 0.06445 0.06573 0.06827 0.07052 0.07902 0.08769 0.08976 0.09805 0.14575 0.14961 0.16769 0.20276 0.24094 0.28632 0.30226 0.33340 0.33940 0.38569 0.40028 0.41403 0.42436 0.43590 0.44059 0.46185 0.46326 0.47188 0.47786 0.49491 0.49874 0.50409 0.52406 0.52586 0.52608 0.52678 0.52769 0.98936 Angle between quadratic step and forces= 71.74 degrees. 1 2 0.00090132 0.00000075 0.00000065 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.65906 2.70103 2.62967 2.79859 1.94925 1.96576 2.84568 2.80224 1.85443 3.36762 1.82428 3.29067 1.86751 1.85300 1.85901 3.43969 1.82565 1.87543 3.36678 3.22689 1.83446 3.50896 1.83177 1.82433 1.82353 1.87298 3.26692 1.84628 1.85430 3.42044 1.83482 1.82449 1.89251 1.94298 1.89681 1.90608 1.92753 1.89812 2.02292 2.04647 1.92725 1.77855 1.92588 1.81880 2.82210 1.90808 1.88718 1.84981 2.19407 1.85492 2.20159 1.70165 1.55854 1.88139 1.89864 1.81619 1.81605 1.77551 1.83949 1.90593 1.64954 2.16834 1.91895 2.11403 1.68738 1.86470 1.77408 1.80471 1.81655 1.78559 1.93688 1.83166 3.15932 3.21952 3.01436 3.05526 3.02754 3.08581 2.96252 2.97713 3.03964 3.18411 3.15465 3.14128 3.21226 3.32214 3.20291 3.18862 3.07593 3.11764 -2.99940 0.95625 1.20983 -1.11771 -0.88154 3.07411 -0.76068 1.16637 3.11430 -1.24183 0.49015 -1.52667 2.88343 0.86661 0.31058 2.70719 -1.61439 2.15064 -1.73594 0.22567 0.31113 -1.61379 -1.72693 2.63134 -2.34680 2.10131 0.01869 -1.81637 1.71015 -0.12492 -1.63350 0.35244 0.28742 2.27336 1.02535 -1.28933 2.73379 -0.87004 3.09846 0.83839 0.65360 -1.35053 -2.69351 -0.66398 1.21851 -1.80787 0.05060 -0.14976 1.70871 2.02569 -2.39902 -0.96992 -2.90498 0.85419 -1.08087 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00008 -0.00009 -0.00006 0.00024 0.00020 0.00004 -0.00006 0.00001 0.00045 -0.00001 0.00003 -0.00002 -0.00004 -0.00000 -0.00003 0.00015 0.00022 0.00001 0.00069 -0.00000 0.00002 0.00001 0.00006 -0.00032 -0.00003 0.00001 0.00013 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00031 0.00016 0.00010 -0.00055 0.00003 0.00015 0.00021 0.00001 0.00005 -0.00134 -0.00004 0.00171 0.00005 -0.00054 -0.00016 -0.00074 -0.00002 -0.00040 0.00052 -0.00014 -0.00009 0.00168 -0.00138 -0.00087 0.00093 -0.00005 -0.00004 0.00027 -0.00030 -0.00005 0.00044 -0.00095 -0.00006 -0.00010 -0.00013 0.00012 -0.00021 -0.00064 0.00006 0.00029 -0.00018 0.00001 -0.00004 -0.00017 0.00032 -0.00068 0.00002 0.00013 0.00038 0.00012 0.00002 -0.00025 -0.00091 -0.00023 -0.00089 -0.00021 -0.00087 0.00105 0.00098 0.00052 0.00045 0.00070 0.00054 0.00134 0.00118 -0.00100 -0.00048 -0.00023 -0.00113 -0.00061 -0.00036 0.00034 0.00031 0.00002 -0.00000 0.00044 0.00073 -0.00082 -0.00053 -0.00090 -0.00061 0.00085 0.00077 0.00027 0.00019 0.00007 -0.00193 0.00053 0.00077 -0.00124 0.00123 -0.00246 -0.00191 0.00302 0.00235 0.00211 -0.00101 -0.00104 0.00072 0.00069 0.00169 0.00166 0.00015 0.00033 0.00034 0.00052 0.00004 0.00004 -0.00001 -0.00008 -0.00009 -0.00006 0.00024 0.00020 0.00004 -0.00006 0.00001 0.00045 -0.00001 0.00003 -0.00002 -0.00004 -0.00000 -0.00003 0.00015 0.00022 0.00001 0.00069 -0.00000 0.00002 0.00001 0.00006 -0.00032 -0.00003 0.00001 0.00013 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00031 0.00016 0.00010 -0.00055 0.00003 0.00015 0.00021 0.00001 0.00005 -0.00134 -0.00004 0.00171 0.00005 -0.00054 -0.00016 -0.00074 -0.00002 -0.00040 0.00052 -0.00014 -0.00009 0.00168 -0.00139 -0.00087 0.00093 -0.00005 -0.00004 0.00027 -0.00030 -0.00005 0.00044 -0.00095 -0.00006 -0.00010 -0.00013 0.00012 -0.00021 -0.00064 0.00006 0.00029 -0.00018 0.00001 -0.00004 -0.00017 0.00032 -0.00068 0.00002 0.00013 0.00038 0.00012 0.00002 -0.00025 -0.00091 -0.00023 -0.00089 -0.00021 -0.00087 0.00105 0.00098 0.00052 0.00045 0.00070 0.00054 0.00134 0.00118 -0.00100 -0.00048 -0.00023 -0.00113 -0.00060 -0.00036 0.00034 0.00031 0.00002 -0.00000 0.00044 0.00073 -0.00082 -0.00053 -0.00090 -0.00061 0.00085 0.00077 0.00027 0.00019 0.00008 -0.00193 0.00053 0.00077 -0.00124 0.00123 -0.00246 -0.00191 0.00302 0.00235 0.00211 -0.00101 -0.00104 0.00072 0.00069 0.00169 0.00166 0.00015 0.00033 0.00034 0.00052 2.65910 2.70107 2.62966 2.79851 1.94916 1.96571 2.84593 2.80244 1.85446 3.36756 1.82429 3.29112 1.86750 1.85302 1.85899 3.43965 1.82564 1.87540 3.36692 3.22711 1.83447 3.50965 1.83177 1.82436 1.82354 1.87304 3.26660 1.84625 1.85431 3.42056 1.83483 1.82451 1.89248 1.94300 1.89682 1.90606 1.92754 1.89813 2.02296 2.04678 1.92741 1.77865 1.92533 1.81883 2.82226 1.90829 1.88719 1.84987 2.19272 1.85488 2.20330 1.70171 1.55800 1.88123 1.89790 1.81617 1.81565 1.77603 1.83934 1.90584 1.65122 2.16696 1.91808 2.11496 1.68733 1.86467 1.77434 1.80441 1.81650 1.78603 1.93594 1.83161 3.15922 3.21939 3.01448 3.05505 3.02691 3.08588 2.96281 2.97695 3.03965 3.18407 3.15448 3.14160 3.21158 3.32216 3.20304 3.18900 3.07605 3.11765 -2.99965 0.95534 1.20960 -1.11860 -0.88175 3.07324 -0.75964 1.16735 3.11481 -1.24139 0.49085 -1.52613 2.88476 0.86779 0.30958 2.70671 -1.61462 2.14951 -1.73654 0.22531 0.31147 -1.61347 -1.72691 2.63133 -2.34636 2.10204 0.01787 -1.81691 1.70926 -0.12553 -1.63266 0.35321 0.28769 2.27355 1.02543 -1.29126 2.73432 -0.86928 3.09722 0.83962 0.65114 -1.35245 -2.69049 -0.66163 1.22062 -1.80888 0.04956 -0.14904 1.70940 2.02738 -2.39736 -0.96977 -2.90465 0.85454 -1.08035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002944 0.000901 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.727069e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1082.4255857519 31 31 31 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) -0.0328299891 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407114 0.000000 1.429324 2.301048 0.000000 1.391562 2.310959 2.299637 0.000000 1.480951 2.346907 2.390522 2.335554 0.000000 2.142880 3.280479 2.772250 2.588760 1.031496 0.000000 2.164773 2.647420 2.756595 3.287188 1.040238 1.701450 0.000000 4.100098 4.769234 3.170298 5.188908 3.885673 3.922556 3.433456 0.000000 4.527407 3.434414 5.069678 5.650849 4.521576 5.508084 3.958695 5.853598 0.000000 4.420360 5.559896 3.755457 5.058604 3.884330 3.327896 3.799138 2.257379 7.299445 0.000000 3.469641 3.570028 3.794573 4.710353 2.521215 3.057553 1.482882 3.402159 3.482985 4.251222 0.000000 3.517024 3.224858 3.914483 4.808423 2.873392 3.637957 1.939145 3.898088 2.509259 5.046588 0.980563 0.000000 3.476077 4.731383 3.832786 3.545516 2.536734 1.505870 3.048637 4.453537 6.960695 3.035060 4.167275 4.915171 0.000000 3.611543 4.941315 3.944081 3.323577 3.008262 2.040551 3.722873 4.994965 7.528160 3.485660 4.975286 5.648291 0.966092 0.000000 3.801786 3.996382 3.753209 5.102202 3.032596 3.450916 2.044760 2.617137 3.920743 3.798591 0.983748 1.550109 4.425735 5.229270 0.000000 3.871122 5.152800 3.880773 4.118360 3.002960 2.045126 3.302112 3.863609 7.251177 2.139769 4.218634 5.046576 0.992435 1.564091 4.258639 0.000000 3.788137 2.838171 4.198216 5.016928 3.796715 4.768731 3.194129 4.906126 0.965367 6.377278 2.768334 1.820207 6.215884 6.785771 3.114702 6.437454 0.000000 3.023225 1.918715 3.585848 4.162994 3.271869 4.291851 2.916619 4.920586 1.549093 6.210305 2.972561 2.171783 5.787291 6.250004 3.406522 6.096641 0.970755 0.000000 3.934555 4.822055 2.870401 4.820977 3.856118 3.727025 3.659142 0.981320 6.442481 1.741349 3.983969 4.519188 4.070817 4.459900 3.345697 3.426792 5.479934 5.335366 0.000000 3.031944 3.955229 1.907563 3.902931 3.176843 3.156999 3.146393 1.537781 5.936657 2.188967 3.750637 4.184356 3.729112 4.030453 3.293366 3.288089 4.977481 4.689335 0.969333 0.000000 4.884355 6.102418 4.424576 5.354963 4.172176 3.419051 4.173535 3.201020 7.897312 0.988243 4.688913 5.562299 2.697902 3.135731 4.366139 1.707597 7.010212 6.822769 2.725951 3.076829 0.000000 5.433542 6.553788 5.058983 6.024353 4.532992 3.828250 4.348562 3.393051 7.966916 1.554077 4.593519 5.525168 3.143843 3.753562 4.237380 2.220867 7.112917 7.043733 3.172340 3.653063 0.965396 0.000000 4.726484 4.961030 4.121364 6.031808 4.335239 4.644716 3.521015 1.782067 4.893001 3.714303 2.752608 3.044195 5.431445 6.142977 1.781621 4.989752 4.046696 4.404433 2.758267 3.071037 4.506267 4.389887 0.000000 5.678102 5.886644 5.075646 6.979939 5.203623 5.460204 4.339828 2.458032 5.460055 4.227081 3.385032 3.680618 6.134514 6.888658 2.425426 5.624909 4.696877 5.178682 3.424271 3.900067 4.955535 4.685063 0.964971 0.000000 4.649578 4.634621 4.029601 6.001160 4.502878 4.993899 3.716052 2.315881 4.317048 4.442607 2.970141 2.941035 5.971783 6.625316 2.137130 5.629774 3.489422 3.892615 3.217162 3.328035 5.290664 5.275477 0.991140 1.570882 0.000000 4.710983 4.234465 4.177135 6.035444 4.973728 5.705428 4.322127 3.653853 3.519067 5.784794 3.757349 3.274872 6.924445 7.468923 3.266141 6.754328 2.823851 3.223769 4.356658 4.161510 6.665516 6.787497 2.709135 3.211704 1.728778 0.000000 4.302226 3.640211 4.067969 5.637440 4.500929 5.335551 3.832039 4.004012 2.548397 5.951486 3.254507 2.584235 6.659864 7.223962 3.004644 6.619609 1.856862 2.343528 4.686387 4.362950 6.760367 6.872160 3.015565 3.596441 2.150626 0.977007 0.000000 4.278980 3.863500 3.570936 5.517528 4.800079 5.511817 4.328716 3.514906 3.913860 5.584698 4.093834 3.677878 6.722880 7.157218 3.634377 6.559685 3.155941 3.268643 4.032526 3.712885 6.500555 6.758620 3.065719 3.712610 2.176679 0.981252 1.543979 0.000000 3.848265 3.658336 2.835392 4.775352 4.817294 5.419810 4.720795 3.814392 5.022662 5.499632 5.027391 4.754067 6.532876 6.729784 4.661049 6.396124 4.247982 3.941085 3.891067 3.341904 6.413599 6.910786 4.179159 4.951637 3.541067 2.787784 3.142368 1.810018 0.000000 2.923505 2.928393 1.875496 3.834222 3.948116 4.519388 3.974762 3.459597 4.859599 4.874424 4.508246 4.329390 5.633250 5.796517 4.244169 5.556297 4.026470 3.572310 3.413515 2.691432 5.732830 6.282788 4.046055 4.921604 3.566330 3.110762 3.263725 2.228919 0.970946 0.000000 4.126507 3.695848 3.317878 4.914471 5.258286 5.938650 5.244885 4.749751 5.053115 6.359179 5.612830 5.218531 7.122653 7.257482 5.362756 7.085866 4.403419 4.008711 4.802411 4.176783 7.243363 7.770989 5.030522 5.800574 4.322488 3.275617 3.489704 2.336540 0.965479 1.535723 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3956,1.7679,-.2648;-.8771,2.2478,.0956;.2367,.8066,-1.3106;1.2173,2.7985,-.7111;1.0201,1.1415,.923;2.0091,.8672,.8202;.4833,.3909,1.4033;.2865,-2.3063,-.7121;-3.2802,1.2092,2.3186;2.5313,-2.0857,-.6229;-.308,-.6007,2.171;-1.1916,-.1764,2.1989;3.4577,.4639,.7384;3.9122,1.0316,.1023;-.4477,-1.4146,1.6364;3.5018,-.4547,.3653;-2.6738,.7625,1.7146;-2.2229,1.4622,1.215;.9532,-1.9727,-1.3502;.7816,-1.0196,-1.3933;3.4424,-2.0496,-.2417;3.4357,-2.6706,.4975;-.9541,-2.6956,.5065;-1.1475,-3.5881,.8185;-1.82,-2.2873,.2499;-3.1799,-1.2974,-.1494;-3.1145,-.5917,.5231;-2.905,-.8588,-.9831;-2.2309,-.0182,-2.4374;-1.4134,.3735,-2.0896;-2.7812,.7347,-2.6874; 0.5059338 0.3941235 0.3201881 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= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04096504030 -1013.04096504 1 1.009743170345e+03 -4.565337491283e+03 1.460148032179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D+00 1.32D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.90D-02 1.83D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.35D-05 9.38D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.48D-07 4.25D-05. 63 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-10 1.14D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.80D-13 2.60D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.046 -0.202 117.079 -1.247 -1.435 110.852 111.610 -0.052 111.098 -1.969 -2.146 103.655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10447.800S Fri Sep 30 00:57:34 2022 -24.66167 -24.65813 -24.65176 -19.16320 -19.14128 -19.13566 -19.13205 -19.13056 -19.12975 -19.12452 -19.11984 -19.11561 -6.87602 -1.21446 -1.17161 -1.16873 -1.06420 -1.03342 -1.02626 -1.02420 -1.02116 -1.01208 -1.01137 -1.00127 -0.99639 -0.60118 -0.58496 -0.55701 -0.55146 -0.54369 -0.54250 -0.53804 -0.53321 -0.53226 -0.52695 -0.52238 -0.51180 -0.50463 -0.44596 -0.44484 -0.43392 -0.42807 -0.42547 -0.41686 -0.40979 -0.40528 -0.40091 -0.39727 -0.39506 -0.38537 -0.38276 -0.37560 -0.37112 -0.33913 -0.33678 -0.33272 -0.33059 -0.32721 -0.32567 -0.31901 -0.31823 -0.00580 0.01604 0.02494 0.02826 0.05630 0.06200 0.07097 0.08103 0.08709 0.10167 0.11288 0.11401 0.12196 0.12808 0.12927 0.13364 0.14315 0.14855 0.15317 0.16278 0.16353 0.17352 0.17672 0.17936 0.18393 0.18702 0.19204 0.20184 0.20724 0.20942 0.21872 0.22371 0.22722 0.22967 0.23165 0.24064 0.24260 0.25004 0.25254 0.25399 0.26340 0.26745 0.27252 0.27617 0.28138 0.28389 0.28783 0.29040 0.29478 0.29767 0.29959 0.30668 0.31019 0.31327 0.32533 0.32698 0.34513 0.35484 0.36394 0.36673 0.36828 0.38784 0.39647 0.40250 0.41746 0.43889 0.44796 0.46446 0.47073 0.47214 0.48436 0.50390 0.50658 0.51903 0.53244 0.53834 0.54706 0.55324 0.55880 0.56242 0.57095 0.57998 0.59157 0.59381 0.60052 0.60573 0.61930 0.63473 0.64908 0.65737 0.66071 0.67254 0.68930 0.70310 0.71215 0.79017 0.93891 0.94701 0.95954 0.96620 0.97149 0.97960 0.98380 0.99415 1.01116 1.01635 1.02297 1.02510 1.03376 1.04458 1.05391 1.06074 1.06232 1.07399 1.07612 1.08382 1.09907 1.10584 1.11787 1.11927 1.12592 1.13816 1.14800 1.15571 1.17274 1.24366 1.25748 1.26103 1.26690 1.26828 1.28249 1.29414 1.30372 1.31079 1.31999 1.32677 1.33001 1.33775 1.34581 1.35780 1.36587 1.36966 1.37843 1.38559 1.39391 1.39609 1.40912 1.41416 1.43211 1.44846 1.45103 1.45799 1.47302 1.48213 1.48656 1.52166 1.52657 1.54411 1.55547 1.56415 1.57134 1.57951 1.59039 1.61462 1.62502 1.63564 1.64277 1.65092 1.67410 1.68584 1.71487 1.72892 1.73188 1.73660 1.75026 1.78575 1.78942 1.80830 1.85253 1.86175 1.89849 1.97130 1.99658 2.01859 2.02838 2.03386 2.04360 2.04884 2.08932 2.10104 2.18271 2.20009 2.21940 2.24226 2.25238 2.28565 2.30438 2.34237 2.34615 2.35179 2.37489 2.39483 2.41036 2.42717 2.44580 2.46113 2.53508 2.58002 2.59745 2.60741 2.62554 2.67773 2.69511 2.70239 2.71276 2.73035 2.75595 2.76932 2.79340 2.81727 2.84139 2.85839 2.88869 2.91982 3.07439 3.08082 3.08513 3.09118 3.09857 3.10873 3.11186 3.12573 3.14286 3.14653 3.15343 3.16188 3.18029 3.18460 3.18665 3.20972 3.23290 3.26332 3.29312 3.30670 3.31139 3.32371 3.32688 3.34732 3.35775 3.36683 3.47139 3.60191 3.67281 3.68715 3.71093 3.71516 3.72102 3.72909 3.75341 3.77112 3.79432 3.80972 3.81371 3.82581 3.82975 3.83551 3.87959 3.88687 3.90544 3.91525 3.92052 3.92475 3.92992 3.93815 3.94258 3.94915 3.96753 3.97182 4.08127 4.23186 4.24648 4.39040 4.64526 4.65741 4.98140 4.99749 5.00384 5.01027 5.01821 5.03463 5.03781 5.06420 5.08429 5.36172 5.38286 5.39337 5.40309 5.42549 5.45273 5.45872 5.49378 5.57004 5.63760 5.64151 5.65363 5.66539 5.67168 5.67514 5.71867 5.74254 5.81268 6.31940 6.33307 6.36587 6.41581 6.43234 6.44590 6.53665 6.64686 6.66762 14.55287 49.88211 49.88940 49.89933 49.90684 49.91499 49.93513 49.94283 49.94422 49.97809 66.82357 66.84165 66.84533 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 31 B F F F O H 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 1.000678 -0.422020 -0.443226 -0.407369 -0.955488 0.607705 0.599560 0.393235 0.365727 0.423693 -0.776298 0.374966 -0.767850 0.325223 0.423987 0.458133 -0.683618 0.322023 -0.708881 0.322936 -0.750809 0.317568 -0.795731 0.351470 0.424433 -0.770130 0.387670 0.404518 -0.680310 0.338683 0.319521 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.000678 -0.422020 -0.443226 -0.407369 0.251777 0.022655 0.015507 0.004132 0.007290 -0.009548 -0.019828 0.022058 -0.022107 -0.00000 -1.33310492e+00 -4.32522358e-01 1.94460736e+00 1.20046348e+02 -2.02235640e-01 1.17078828e+02 -1.24735120e+00 -1.43496728e+00 1.10851853e+02 -0.5929 -0.0012 -0.0007 0.0009 7.3542 10.3884 27.1841 31.7993 37.2214 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7857 31.1317 36.8673 42.9258 52.2862 58.5585 59.1738 67.1344 82.3918 88.2545 103.8954 130.9785 136.3132 151.6984 178.9946 185.0283 192.1494 203.9690 210.3263 216.3176 226.3489 247.4951 259.6246 268.0290 269.9837 271.4930 276.0575 282.2242 287.1228 289.3118 351.2637 360.3185 384.4424 414.0586 423.9034 452.9939 474.8778 487.4145 496.9478 503.1449 511.9632 533.9404 563.6014 572.9692 600.7503 631.6491 681.6582 721.0952 734.9410 740.5304 744.8677 816.5629 870.5018 884.0615 929.7677 983.5206 1034.3906 1072.2701 1139.4520 1312.2907 1583.7151 1597.9733 1599.5784 1620.0593 1633.3927 1646.9814 1654.3301 1661.0715 1737.2783 2311.5808 2546.3738 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1082.4255857519 31 31 31 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) -0.0328299891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407114 0.000000 1.429324 2.301048 0.000000 1.391562 2.310959 2.299637 0.000000 1.480951 2.346907 2.390522 2.335554 0.000000 2.142880 3.280479 2.772250 2.588760 1.031496 0.000000 2.164773 2.647420 2.756595 3.287188 1.040238 1.701450 0.000000 4.100098 4.769234 3.170298 5.188908 3.885673 3.922556 3.433456 0.000000 4.527407 3.434414 5.069678 5.650849 4.521576 5.508084 3.958695 5.853598 0.000000 4.420360 5.559896 3.755457 5.058604 3.884330 3.327896 3.799138 2.257379 7.299445 0.000000 3.469641 3.570028 3.794573 4.710353 2.521215 3.057553 1.482882 3.402159 3.482985 4.251222 0.000000 3.517024 3.224858 3.914483 4.808423 2.873392 3.637957 1.939145 3.898088 2.509259 5.046588 0.980563 0.000000 3.476077 4.731383 3.832786 3.545516 2.536734 1.505870 3.048637 4.453537 6.960695 3.035060 4.167275 4.915171 0.000000 3.611543 4.941315 3.944081 3.323577 3.008262 2.040551 3.722873 4.994965 7.528160 3.485660 4.975286 5.648291 0.966092 0.000000 3.801786 3.996382 3.753209 5.102202 3.032596 3.450916 2.044760 2.617137 3.920743 3.798591 0.983748 1.550109 4.425735 5.229270 0.000000 3.871122 5.152800 3.880773 4.118360 3.002960 2.045126 3.302112 3.863609 7.251177 2.139769 4.218634 5.046576 0.992435 1.564091 4.258639 0.000000 3.788137 2.838171 4.198216 5.016928 3.796715 4.768731 3.194129 4.906126 0.965367 6.377278 2.768334 1.820207 6.215884 6.785771 3.114702 6.437454 0.000000 3.023225 1.918715 3.585848 4.162994 3.271869 4.291851 2.916619 4.920586 1.549093 6.210305 2.972561 2.171783 5.787291 6.250004 3.406522 6.096641 0.970755 0.000000 3.934555 4.822055 2.870401 4.820977 3.856118 3.727025 3.659142 0.981320 6.442481 1.741349 3.983969 4.519188 4.070817 4.459900 3.345697 3.426792 5.479934 5.335366 0.000000 3.031944 3.955229 1.907563 3.902931 3.176843 3.156999 3.146393 1.537781 5.936657 2.188967 3.750637 4.184356 3.729112 4.030453 3.293366 3.288089 4.977481 4.689335 0.969333 0.000000 4.884355 6.102418 4.424576 5.354963 4.172176 3.419051 4.173535 3.201020 7.897312 0.988243 4.688913 5.562299 2.697902 3.135731 4.366139 1.707597 7.010212 6.822769 2.725951 3.076829 0.000000 5.433542 6.553788 5.058983 6.024353 4.532992 3.828250 4.348562 3.393051 7.966916 1.554077 4.593519 5.525168 3.143843 3.753562 4.237380 2.220867 7.112917 7.043733 3.172340 3.653063 0.965396 0.000000 4.726484 4.961030 4.121364 6.031808 4.335239 4.644716 3.521015 1.782067 4.893001 3.714303 2.752608 3.044195 5.431445 6.142977 1.781621 4.989752 4.046696 4.404433 2.758267 3.071037 4.506267 4.389887 0.000000 5.678102 5.886644 5.075646 6.979939 5.203623 5.460204 4.339828 2.458032 5.460055 4.227081 3.385032 3.680618 6.134514 6.888658 2.425426 5.624909 4.696877 5.178682 3.424271 3.900067 4.955535 4.685063 0.964971 0.000000 4.649578 4.634621 4.029601 6.001160 4.502878 4.993899 3.716052 2.315881 4.317048 4.442607 2.970141 2.941035 5.971783 6.625316 2.137130 5.629774 3.489422 3.892615 3.217162 3.328035 5.290664 5.275477 0.991140 1.570882 0.000000 4.710983 4.234465 4.177135 6.035444 4.973728 5.705428 4.322127 3.653853 3.519067 5.784794 3.757349 3.274872 6.924445 7.468923 3.266141 6.754328 2.823851 3.223769 4.356658 4.161510 6.665516 6.787497 2.709135 3.211704 1.728778 0.000000 4.302226 3.640211 4.067969 5.637440 4.500929 5.335551 3.832039 4.004012 2.548397 5.951486 3.254507 2.584235 6.659864 7.223962 3.004644 6.619609 1.856862 2.343528 4.686387 4.362950 6.760367 6.872160 3.015565 3.596441 2.150626 0.977007 0.000000 4.278980 3.863500 3.570936 5.517528 4.800079 5.511817 4.328716 3.514906 3.913860 5.584698 4.093834 3.677878 6.722880 7.157218 3.634377 6.559685 3.155941 3.268643 4.032526 3.712885 6.500555 6.758620 3.065719 3.712610 2.176679 0.981252 1.543979 0.000000 3.848265 3.658336 2.835392 4.775352 4.817294 5.419810 4.720795 3.814392 5.022662 5.499632 5.027391 4.754067 6.532876 6.729784 4.661049 6.396124 4.247982 3.941085 3.891067 3.341904 6.413599 6.910786 4.179159 4.951637 3.541067 2.787784 3.142368 1.810018 0.000000 2.923505 2.928393 1.875496 3.834222 3.948116 4.519388 3.974762 3.459597 4.859599 4.874424 4.508246 4.329390 5.633250 5.796517 4.244169 5.556297 4.026470 3.572310 3.413515 2.691432 5.732830 6.282788 4.046055 4.921604 3.566330 3.110762 3.263725 2.228919 0.970946 0.000000 4.126507 3.695848 3.317878 4.914471 5.258286 5.938650 5.244885 4.749751 5.053115 6.359179 5.612830 5.218531 7.122653 7.257482 5.362756 7.085866 4.403419 4.008711 4.802411 4.176783 7.243363 7.770989 5.030522 5.800574 4.322488 3.275617 3.489704 2.336540 0.965479 1.535723 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3956,1.7679,-.2648;-.8771,2.2478,.0956;.2367,.8066,-1.3106;1.2173,2.7985,-.7111;1.0201,1.1415,.923;2.0091,.8672,.8202;.4833,.3909,1.4033;.2865,-2.3063,-.7121;-3.2802,1.2092,2.3186;2.5313,-2.0857,-.6229;-.308,-.6007,2.171;-1.1916,-.1764,2.1989;3.4577,.4639,.7384;3.9122,1.0316,.1023;-.4477,-1.4146,1.6364;3.5018,-.4547,.3653;-2.6738,.7625,1.7146;-2.2229,1.4622,1.215;.9532,-1.9727,-1.3502;.7816,-1.0196,-1.3933;3.4424,-2.0496,-.2417;3.4357,-2.6706,.4975;-.9541,-2.6956,.5065;-1.1475,-3.5881,.8185;-1.82,-2.2873,.2499;-3.1799,-1.2974,-.1494;-3.1145,-.5917,.5231;-2.905,-.8588,-.9831;-2.2309,-.0182,-2.4374;-1.4134,.3735,-2.0896;-2.7812,.7347,-2.6874; 0.5059338 0.3941235 0.3201881 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= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04096504030 -1013.04096504 1 1.009743138554e+03 -4.565337480643e+03 1.460148053331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT135.500S Fri Sep 30 00:57:51 2022 -24.66167 -24.65813 -24.65176 -19.16320 -19.14128 -19.13566 -19.13205 -19.13056 -19.12975 -19.12452 -19.11984 -19.11561 -6.87602 -1.21446 -1.17161 -1.16873 -1.06420 -1.03342 -1.02626 -1.02420 -1.02116 -1.01208 -1.01137 -1.00127 -0.99639 -0.60118 -0.58496 -0.55701 -0.55146 -0.54369 -0.54250 -0.53804 -0.53321 -0.53226 -0.52695 -0.52238 -0.51180 -0.50463 -0.44596 -0.44484 -0.43392 -0.42807 -0.42547 -0.41686 -0.40979 -0.40528 -0.40091 -0.39727 -0.39506 -0.38537 -0.38276 -0.37560 -0.37112 -0.33912 -0.33678 -0.33272 -0.33059 -0.32721 -0.32567 -0.31901 -0.31823 -0.00580 0.01604 0.02494 0.02826 0.05630 0.06200 0.07097 0.08103 0.08709 0.10167 0.11288 0.11401 0.12196 0.12808 0.12927 0.13364 0.14315 0.14855 0.15317 0.16278 0.16353 0.17352 0.17672 0.17936 0.18393 0.18702 0.19204 0.20184 0.20724 0.20942 0.21872 0.22371 0.22722 0.22967 0.23165 0.24064 0.24260 0.25004 0.25254 0.25399 0.26340 0.26745 0.27252 0.27617 0.28138 0.28389 0.28783 0.29040 0.29478 0.29767 0.29959 0.30668 0.31019 0.31327 0.32533 0.32698 0.34513 0.35484 0.36394 0.36673 0.36828 0.38784 0.39647 0.40250 0.41746 0.43889 0.44796 0.46446 0.47073 0.47214 0.48436 0.50390 0.50658 0.51903 0.53244 0.53834 0.54706 0.55324 0.55880 0.56242 0.57095 0.57998 0.59157 0.59381 0.60052 0.60573 0.61930 0.63473 0.64908 0.65737 0.66071 0.67254 0.68930 0.70310 0.71215 0.79017 0.93891 0.94701 0.95954 0.96620 0.97149 0.97960 0.98380 0.99415 1.01116 1.01635 1.02297 1.02510 1.03376 1.04458 1.05391 1.06074 1.06232 1.07399 1.07612 1.08382 1.09907 1.10584 1.11787 1.11927 1.12592 1.13816 1.14800 1.15571 1.17274 1.24366 1.25748 1.26103 1.26690 1.26828 1.28249 1.29414 1.30372 1.31079 1.31999 1.32677 1.33001 1.33775 1.34581 1.35780 1.36587 1.36966 1.37843 1.38559 1.39391 1.39609 1.40912 1.41416 1.43211 1.44846 1.45103 1.45799 1.47302 1.48213 1.48656 1.52166 1.52657 1.54411 1.55547 1.56415 1.57134 1.57951 1.59039 1.61462 1.62502 1.63564 1.64277 1.65092 1.67410 1.68584 1.71487 1.72892 1.73188 1.73660 1.75026 1.78575 1.78942 1.80830 1.85253 1.86175 1.89849 1.97130 1.99658 2.01859 2.02838 2.03386 2.04360 2.04884 2.08932 2.10104 2.18271 2.20009 2.21940 2.24226 2.25238 2.28565 2.30438 2.34237 2.34615 2.35179 2.37489 2.39483 2.41036 2.42717 2.44580 2.46113 2.53508 2.58002 2.59745 2.60741 2.62554 2.67773 2.69511 2.70239 2.71276 2.73035 2.75595 2.76932 2.79340 2.81727 2.84139 2.85839 2.88869 2.91982 3.07439 3.08082 3.08513 3.09118 3.09857 3.10873 3.11186 3.12573 3.14286 3.14653 3.15343 3.16188 3.18029 3.18460 3.18665 3.20972 3.23290 3.26332 3.29312 3.30670 3.31139 3.32371 3.32688 3.34732 3.35775 3.36683 3.47139 3.60191 3.67281 3.68715 3.71093 3.71516 3.72102 3.72909 3.75341 3.77112 3.79432 3.80972 3.81371 3.82581 3.82975 3.83551 3.87959 3.88687 3.90544 3.91525 3.92052 3.92475 3.92992 3.93815 3.94258 3.94915 3.96753 3.97182 4.08127 4.23186 4.24648 4.39040 4.64526 4.65741 4.98140 4.99749 5.00384 5.01027 5.01821 5.03463 5.03781 5.06420 5.08429 5.36172 5.38286 5.39337 5.40309 5.42549 5.45273 5.45872 5.49378 5.57004 5.63760 5.64151 5.65363 5.66539 5.67168 5.67514 5.71867 5.74254 5.81268 6.31940 6.33307 6.36587 6.41581 6.43234 6.44590 6.53665 6.64686 6.66762 14.55287 49.88211 49.88940 49.89933 49.90684 49.91499 49.93514 49.94283 49.94422 49.97809 66.82357 66.84165 66.84534 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 31 B F F F O H 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 1.000677 -0.422020 -0.443226 -0.407368 -0.955488 0.607705 0.599560 0.393235 0.365727 0.423693 -0.776297 0.374966 -0.767849 0.325223 0.423987 0.458133 -0.683618 0.322023 -0.708881 0.322936 -0.750809 0.317568 -0.795731 0.351470 0.424433 -0.770129 0.387670 0.404518 -0.680310 0.338683 0.319521 -0.00000 -3.3884 -1.0994 4.9427 6.0926 -77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686 5.1172 0.4591 -5.5763 -10.6902 -5.4735 -9.8686 -10.0467 -79.1562 9.1816 -20.7545 65.9996 26.5764 -42.8426 32.1733 45.9469 -14.6962 -2215.5120 -1288.8606 -912.6992 -93.7927 -76.4105 -20.2819 -92.4480 -60.0208 -34.5162 -563.0682 -421.6274 -375.4086 -75.1109 24.7441 -67.0114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF131 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.040965 RMSD=3.865e-09 Dipole=-1.2850208,1.2140767,-1.6187912 Quadrupole=7.8199562,0.5808329,-8.4007891,4.9570457,2.5818037,-7.2237176 PG=C01 [X(B1F3H18O9)] 0 -0.0597616256 -1.7701158269 -0.2338629353 0 -1.433332421 -1.8215948387 -0.5348982257 0 0.1044521947 -1.091509025 1.0133317826 0 0.484963295 -3.0468589406 -0.1356449786 0 0.6359915855 -1.037615967 -1.3167230194 0 1.6666656833 -1.0458638851 -1.276379427 0 0.2893096399 -0.0839947218 -1.5458791002 0 0.9406263636 1.9642399817 1.1316465468 0 -3.6043474216 0.2894903171 -2.1551499728 0 3.0374170056 1.2356891934 0.7212312797 0 -0.2557744486 1.2291314341 -1.967212766 0 -1.2201787305 1.0524660388 -1.981982 0 3.1725050385 -1.0392073232 -1.2833099091 0 3.497741817 -1.8403287957 -0.8523124019 0 -0.1427602883 1.8925175819 -1.2496422664 0 3.4805340377 -0.2818778495 -0.7207292783 0 -2.8663175839 0.4104475196 -1.544727757 0 -2.587646739 -0.4794606908 -1.274965858 0 1.5321634579 1.330570923 1.5915782729 0 1.1173048552 0.4678861793 1.4390225668 0 3.8818930339 1.0762928456 0.2332991866 0 3.9955630526 1.8446377909 -0.3400379347 0 -0.2233684751 2.9341642295 0.1934961287 0 -0.1918510969 3.8955895989 0.1170993752 0 -1.1494867518 2.6971307223 0.4551819885 0 -2.6964678307 1.9988998902 0.7838129925 0 -2.8605618986 1.489412906 -0.0335235533 0 -2.4980749652 1.3130039783 1.4568970522 0 -1.9847157807 -0.0015456752 2.5902924484 0 -1.322431061 -0.4800929828 2.0657863668 0 -2.6986409596 -0.6365139897 2.7291289523 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0598,-1.7701,-.2339;-1.4333,-1.8216,-.5349;.1045,-1.0915,1.0133;.485,-3.0469,-.1356;.636,-1.0376,-1.3167;1.6667,-1.0459,-1.2764;.2893,-.084,-1.5459;.9406,1.9642,1.1316;-3.6043,.2895,-2.1551;3.0374,1.2357,.7212;-.2558,1.2291,-1.9672;-1.2202,1.0525,-1.982;3.1725,-1.0392,-1.2833;3.4977,-1.8403,-.8523;-.1428,1.8925,-1.2496;3.4805,-.2819,-.7207;-2.8663,.4104,-1.5447;-2.5876,-.4795,-1.275;1.5322,1.3306,1.5916;1.1173,.4679,1.439;3.8819,1.0763,.2333;3.9956,1.8446,-.34;-.2234,2.9342,.1935;-.1919,3.8956,.1171;-1.1495,2.6971,.4552;-2.6965,1.9989,.7838;-2.8606,1.4894,-.0335;-2.4981,1.313,1.4569;-1.9847,-.0015,2.5903;-1.3224,-.4801,2.0658;-2.6986,-.6365,2.7291; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1082.4255857519 31 31 31 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) -0.0328299891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407114 0.000000 1.429324 2.301048 0.000000 1.391562 2.310959 2.299637 0.000000 1.480951 2.346907 2.390522 2.335554 0.000000 2.142880 3.280479 2.772250 2.588760 1.031496 0.000000 2.164773 2.647420 2.756595 3.287188 1.040238 1.701450 0.000000 4.100098 4.769234 3.170298 5.188908 3.885673 3.922556 3.433456 0.000000 4.527407 3.434414 5.069678 5.650849 4.521576 5.508084 3.958695 5.853598 0.000000 4.420360 5.559896 3.755457 5.058604 3.884330 3.327896 3.799138 2.257379 7.299445 0.000000 3.469641 3.570028 3.794573 4.710353 2.521215 3.057553 1.482882 3.402159 3.482985 4.251222 0.000000 3.517024 3.224858 3.914483 4.808423 2.873392 3.637957 1.939145 3.898088 2.509259 5.046588 0.980563 0.000000 3.476077 4.731383 3.832786 3.545516 2.536734 1.505870 3.048637 4.453537 6.960695 3.035060 4.167275 4.915171 0.000000 3.611543 4.941315 3.944081 3.323577 3.008262 2.040551 3.722873 4.994965 7.528160 3.485660 4.975286 5.648291 0.966092 0.000000 3.801786 3.996382 3.753209 5.102202 3.032596 3.450916 2.044760 2.617137 3.920743 3.798591 0.983748 1.550109 4.425735 5.229270 0.000000 3.871122 5.152800 3.880773 4.118360 3.002960 2.045126 3.302112 3.863609 7.251177 2.139769 4.218634 5.046576 0.992435 1.564091 4.258639 0.000000 3.788137 2.838171 4.198216 5.016928 3.796715 4.768731 3.194129 4.906126 0.965367 6.377278 2.768334 1.820207 6.215884 6.785771 3.114702 6.437454 0.000000 3.023225 1.918715 3.585848 4.162994 3.271869 4.291851 2.916619 4.920586 1.549093 6.210305 2.972561 2.171783 5.787291 6.250004 3.406522 6.096641 0.970755 0.000000 3.934555 4.822055 2.870401 4.820977 3.856118 3.727025 3.659142 0.981320 6.442481 1.741349 3.983969 4.519188 4.070817 4.459900 3.345697 3.426792 5.479934 5.335366 0.000000 3.031944 3.955229 1.907563 3.902931 3.176843 3.156999 3.146393 1.537781 5.936657 2.188967 3.750637 4.184356 3.729112 4.030453 3.293366 3.288089 4.977481 4.689335 0.969333 0.000000 4.884355 6.102418 4.424576 5.354963 4.172176 3.419051 4.173535 3.201020 7.897312 0.988243 4.688913 5.562299 2.697902 3.135731 4.366139 1.707597 7.010212 6.822769 2.725951 3.076829 0.000000 5.433542 6.553788 5.058983 6.024353 4.532992 3.828250 4.348562 3.393051 7.966916 1.554077 4.593519 5.525168 3.143843 3.753562 4.237380 2.220867 7.112917 7.043733 3.172340 3.653063 0.965396 0.000000 4.726484 4.961030 4.121364 6.031808 4.335239 4.644716 3.521015 1.782067 4.893001 3.714303 2.752608 3.044195 5.431445 6.142977 1.781621 4.989752 4.046696 4.404433 2.758267 3.071037 4.506267 4.389887 0.000000 5.678102 5.886644 5.075646 6.979939 5.203623 5.460204 4.339828 2.458032 5.460055 4.227081 3.385032 3.680618 6.134514 6.888658 2.425426 5.624909 4.696877 5.178682 3.424271 3.900067 4.955535 4.685063 0.964971 0.000000 4.649578 4.634621 4.029601 6.001160 4.502878 4.993899 3.716052 2.315881 4.317048 4.442607 2.970141 2.941035 5.971783 6.625316 2.137130 5.629774 3.489422 3.892615 3.217162 3.328035 5.290664 5.275477 0.991140 1.570882 0.000000 4.710983 4.234465 4.177135 6.035444 4.973728 5.705428 4.322127 3.653853 3.519067 5.784794 3.757349 3.274872 6.924445 7.468923 3.266141 6.754328 2.823851 3.223769 4.356658 4.161510 6.665516 6.787497 2.709135 3.211704 1.728778 0.000000 4.302226 3.640211 4.067969 5.637440 4.500929 5.335551 3.832039 4.004012 2.548397 5.951486 3.254507 2.584235 6.659864 7.223962 3.004644 6.619609 1.856862 2.343528 4.686387 4.362950 6.760367 6.872160 3.015565 3.596441 2.150626 0.977007 0.000000 4.278980 3.863500 3.570936 5.517528 4.800079 5.511817 4.328716 3.514906 3.913860 5.584698 4.093834 3.677878 6.722880 7.157218 3.634377 6.559685 3.155941 3.268643 4.032526 3.712885 6.500555 6.758620 3.065719 3.712610 2.176679 0.981252 1.543979 0.000000 3.848265 3.658336 2.835392 4.775352 4.817294 5.419810 4.720795 3.814392 5.022662 5.499632 5.027391 4.754067 6.532876 6.729784 4.661049 6.396124 4.247982 3.941085 3.891067 3.341904 6.413599 6.910786 4.179159 4.951637 3.541067 2.787784 3.142368 1.810018 0.000000 2.923505 2.928393 1.875496 3.834222 3.948116 4.519388 3.974762 3.459597 4.859599 4.874424 4.508246 4.329390 5.633250 5.796517 4.244169 5.556297 4.026470 3.572310 3.413515 2.691432 5.732830 6.282788 4.046055 4.921604 3.566330 3.110762 3.263725 2.228919 0.970946 0.000000 4.126507 3.695848 3.317878 4.914471 5.258286 5.938650 5.244885 4.749751 5.053115 6.359179 5.612830 5.218531 7.122653 7.257482 5.362756 7.085866 4.403419 4.008711 4.802411 4.176783 7.243363 7.770989 5.030522 5.800574 4.322488 3.275617 3.489704 2.336540 0.965479 1.535723 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3956,1.7679,-.2648;-.8771,2.2478,.0956;.2367,.8066,-1.3106;1.2173,2.7985,-.7111;1.0201,1.1415,.923;2.0091,.8672,.8202;.4833,.3909,1.4033;.2865,-2.3063,-.7121;-3.2802,1.2092,2.3186;2.5313,-2.0857,-.6229;-.308,-.6007,2.171;-1.1916,-.1764,2.1989;3.4577,.4639,.7384;3.9122,1.0316,.1023;-.4477,-1.4146,1.6364;3.5018,-.4547,.3653;-2.6738,.7625,1.7146;-2.2229,1.4622,1.215;.9532,-1.9727,-1.3502;.7816,-1.0196,-1.3933;3.4424,-2.0496,-.2417;3.4357,-2.6706,.4975;-.9541,-2.6956,.5065;-1.1475,-3.5881,.8185;-1.82,-2.2873,.2499;-3.1799,-1.2974,-.1494;-3.1145,-.5917,.5231;-2.905,-.8588,-.9831;-2.2309,-.0182,-2.4374;-1.4134,.3735,-2.0896;-2.7812,.7347,-2.6874; 0.5059338 0.3941235 0.3201881 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= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04096504030 -1013.04096504 1 1.009743138554e+03 -4.565337480643e+03 1.460148053331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 1 Singlet-A 7.7146 160.71 0.0082 0.000 61 62 0.66446 61 64 -0.11721 -1012.75745785 2 Singlet-A 7.7409 160.17 0.0634 0.000 60 62 0.66505 60 63 -0.11757 61 63 0.11813 3 Singlet-A 7.8756 157.43 0.0467 0.000 58 62 0.64601 58 63 -0.17523 58 65 -0.16573 4 Singlet-A 7.9356 156.24 0.0153 0.000 59 62 0.63460 59 63 0.17462 59 64 -0.14007 5 Singlet-A 8.0443 154.13 0.0327 0.000 55 62 -0.10712 55 63 0.12157 57 62 0.64176 59 63 0.11886 6 Singlet-A 8.1216 152.66 0.0915 0.000 56 62 0.66987 56 64 -0.11245 7 Singlet-A 8.1520 152.09 0.1320 0.000 54 62 -0.13851 54 63 0.17055 55 62 0.61407 55 65 0.10839 57 62 0.12414 57 63 0.12201 8 Singlet-A 8.2487 150.31 0.0300 0.000 54 62 0.63024 54 63 0.10017 55 62 0.13240 55 63 0.19247 9 Singlet-A 8.4732 146.32 0.0112 0.000 59 62 0.11708 60 63 0.26188 61 62 -0.11697 61 63 0.60088 61 64 -0.10909 10 Singlet-A 8.5484 145.04 0.0004 0.000 60 62 0.14845 60 63 0.61877 61 63 -0.26986 11 Singlet-A 8.6448 143.42 0.0234 0.000 57 62 -0.11599 57 63 0.10071 59 62 -0.21445 59 63 0.58034 59 64 -0.13748 61 63 0.11606 61 64 0.14515 12 Singlet-A 8.6811 142.82 0.0083 0.000 59 63 -0.14866 60 64 0.26286 61 63 0.10937 61 64 0.57321 13 Singlet-A 8.6980 142.54 0.0133 0.000 58 62 0.23490 58 63 0.58821 58 64 -0.12137 58 65 0.20579 14 Singlet-A 8.7460 141.76 0.0313 0.000 60 64 0.56871 60 65 -0.17691 60 66 -0.13573 61 64 -0.27141 61 65 0.12897 15 Singlet-A 8.7615 141.51 0.0156 0.000 53 62 0.10932 54 62 -0.15150 54 63 0.12027 55 62 -0.19311 55 63 0.18249 56 63 -0.30411 57 63 0.50226 16 Singlet-A 8.7922 141.02 0.0108 0.000 60 64 0.18722 60 65 0.49604 61 65 -0.42323 17 Singlet-A 8.8464 140.15 0.0092 0.000 55 63 -0.12067 59 64 -0.28578 60 65 0.39295 61 65 0.41589 18 Singlet-A 8.8517 140.07 0.0003 0.000 54 63 0.13411 55 63 0.19224 56 63 -0.13117 57 63 -0.19072 59 63 0.18847 59 64 0.37920 60 65 0.18935 61 65 0.29486 19 Singlet-A 8.8845 139.55 0.0036 0.000 56 63 0.51811 57 63 0.33153 57 64 -0.11893 59 64 0.24102 20 Singlet-A 8.8924 139.43 0.0092 0.000 54 62 -0.16875 54 63 0.19112 55 63 0.44605 55 65 -0.10710 56 62 0.10962 56 63 0.25572 57 63 -0.10523 57 65 0.10675 59 64 -0.23003 PT6426.100S Fri Sep 30 01:11:41 2022 -24.66167 -24.65813 -24.65176 -19.16320 -19.14128 -19.13566 -19.13205 -19.13056 -19.12975 -19.12452 -19.11984 -19.11561 -6.87602 -1.21446 -1.17161 -1.16873 -1.06420 -1.03342 -1.02626 -1.02420 -1.02116 -1.01208 -1.01137 -1.00127 -0.99639 -0.60118 -0.58496 -0.55701 -0.55146 -0.54369 -0.54250 -0.53804 -0.53321 -0.53226 -0.52695 -0.52238 -0.51180 -0.50463 -0.44596 -0.44484 -0.43392 -0.42807 -0.42547 -0.41686 -0.40979 -0.40528 -0.40091 -0.39727 -0.39506 -0.38537 -0.38276 -0.37560 -0.37112 -0.33912 -0.33678 -0.33272 -0.33059 -0.32721 -0.32567 -0.31901 -0.31823 -0.00580 0.01604 0.02494 0.02826 0.05630 0.06200 0.07097 0.08103 0.08709 0.10167 0.11288 0.11401 0.12196 0.12808 0.12927 0.13364 0.14315 0.14855 0.15317 0.16278 0.16353 0.17352 0.17672 0.17936 0.18393 0.18702 0.19204 0.20184 0.20724 0.20942 0.21872 0.22371 0.22722 0.22967 0.23165 0.24064 0.24260 0.25004 0.25254 0.25399 0.26340 0.26745 0.27252 0.27617 0.28138 0.28389 0.28783 0.29040 0.29478 0.29767 0.29959 0.30668 0.31019 0.31327 0.32533 0.32698 0.34513 0.35484 0.36394 0.36673 0.36828 0.38784 0.39647 0.40250 0.41746 0.43889 0.44796 0.46446 0.47073 0.47214 0.48436 0.50390 0.50658 0.51903 0.53244 0.53834 0.54706 0.55324 0.55880 0.56242 0.57095 0.57998 0.59157 0.59381 0.60052 0.60573 0.61930 0.63473 0.64908 0.65737 0.66071 0.67254 0.68930 0.70310 0.71215 0.79017 0.93891 0.94701 0.95954 0.96620 0.97149 0.97960 0.98380 0.99415 1.01116 1.01635 1.02297 1.02510 1.03376 1.04458 1.05391 1.06074 1.06232 1.07399 1.07612 1.08382 1.09907 1.10584 1.11787 1.11927 1.12592 1.13816 1.14800 1.15571 1.17274 1.24366 1.25748 1.26103 1.26690 1.26828 1.28249 1.29414 1.30372 1.31079 1.31999 1.32677 1.33001 1.33775 1.34581 1.35780 1.36587 1.36966 1.37843 1.38559 1.39391 1.39609 1.40912 1.41416 1.43211 1.44846 1.45103 1.45799 1.47302 1.48213 1.48656 1.52166 1.52657 1.54411 1.55547 1.56415 1.57134 1.57951 1.59039 1.61462 1.62502 1.63564 1.64277 1.65092 1.67410 1.68584 1.71487 1.72892 1.73188 1.73660 1.75026 1.78575 1.78942 1.80830 1.85253 1.86175 1.89849 1.97130 1.99658 2.01859 2.02838 2.03386 2.04360 2.04884 2.08932 2.10104 2.18271 2.20009 2.21940 2.24226 2.25238 2.28565 2.30438 2.34237 2.34615 2.35179 2.37489 2.39483 2.41036 2.42717 2.44580 2.46113 2.53508 2.58002 2.59745 2.60741 2.62554 2.67773 2.69511 2.70239 2.71276 2.73035 2.75595 2.76932 2.79340 2.81727 2.84139 2.85839 2.88869 2.91982 3.07439 3.08082 3.08513 3.09118 3.09857 3.10873 3.11186 3.12573 3.14286 3.14653 3.15343 3.16188 3.18029 3.18460 3.18665 3.20972 3.23290 3.26332 3.29312 3.30670 3.31139 3.32371 3.32688 3.34732 3.35775 3.36683 3.47139 3.60191 3.67281 3.68715 3.71093 3.71516 3.72102 3.72909 3.75341 3.77112 3.79432 3.80972 3.81371 3.82581 3.82975 3.83551 3.87959 3.88687 3.90544 3.91525 3.92052 3.92475 3.92992 3.93815 3.94258 3.94915 3.96753 3.97182 4.08127 4.23186 4.24648 4.39040 4.64526 4.65741 4.98140 4.99749 5.00384 5.01027 5.01821 5.03463 5.03781 5.06420 5.08429 5.36172 5.38286 5.39337 5.40309 5.42549 5.45273 5.45872 5.49378 5.57004 5.63760 5.64151 5.65363 5.66539 5.67168 5.67514 5.71867 5.74254 5.81268 6.31940 6.33307 6.36587 6.41581 6.43234 6.44590 6.53665 6.64686 6.66762 14.55287 49.88211 49.88940 49.89933 49.90684 49.91499 49.93514 49.94283 49.94422 49.97809 66.82357 66.84165 66.84534 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 31 B F F F O H 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 1.000677 -0.422020 -0.443226 -0.407368 -0.955488 0.607705 0.599560 0.393235 0.365727 0.423693 -0.776297 0.374966 -0.767849 0.325223 0.423987 0.458133 -0.683618 0.322023 -0.708881 0.322936 -0.750809 0.317568 -0.795731 0.351470 0.424433 -0.770129 0.387670 0.404518 -0.680310 0.338683 0.319521 -0.00000 -3.3884 -1.0994 4.9427 6.0926 -77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686 5.1172 0.4591 -5.5763 -10.6902 -5.4735 -9.8686 -10.0467 -79.1562 9.1816 -20.7545 65.9996 26.5764 -42.8426 32.1733 45.9469 -14.6962 -2215.5120 -1288.8606 -912.6992 -93.7927 -76.4105 -20.2819 -92.4480 -60.0208 -34.5162 -563.0682 -421.6274 -375.4086 -75.1109 24.7441 -67.0114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF131 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.040965 RMSD=3.865e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0597616256 -1.7701158269 -0.2338629353 0 -1.433332421 -1.8215948387 -0.5348982257 0 0.1044521947 -1.091509025 1.0133317826 0 0.484963295 -3.0468589406 -0.1356449786 0 0.6359915855 -1.037615967 -1.3167230194 0 1.6666656833 -1.0458638851 -1.276379427 0 0.2893096399 -0.0839947218 -1.5458791002 0 0.9406263636 1.9642399817 1.1316465468 0 -3.6043474216 0.2894903171 -2.1551499728 0 3.0374170056 1.2356891934 0.7212312797 0 -0.2557744486 1.2291314341 -1.967212766 0 -1.2201787305 1.0524660388 -1.981982 0 3.1725050385 -1.0392073232 -1.2833099091 0 3.497741817 -1.8403287957 -0.8523124019 0 -0.1427602883 1.8925175819 -1.2496422664 0 3.4805340377 -0.2818778495 -0.7207292783 0 -2.8663175839 0.4104475196 -1.544727757 0 -2.587646739 -0.4794606908 -1.274965858 0 1.5321634579 1.330570923 1.5915782729 0 1.1173048552 0.4678861793 1.4390225668 0 3.8818930339 1.0762928456 0.2332991866 0 3.9955630526 1.8446377909 -0.3400379347 0 -0.2233684751 2.9341642295 0.1934961287 0 -0.1918510969 3.8955895989 0.1170993752 0 -1.1494867518 2.6971307223 0.4551819885 0 -2.6964678307 1.9988998902 0.7838129925 0 -2.8605618986 1.489412906 -0.0335235533 0 -2.4980749652 1.3130039783 1.4568970522 0 -1.9847157807 -0.0015456752 2.5902924484 0 -1.322431061 -0.4800929828 2.0657863668 0 -2.6986409596 -0.6365139897 2.7291289523 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0598,-1.7701,-.2339;-1.4333,-1.8216,-.5349;.1045,-1.0915,1.0133;.485,-3.0469,-.1356;.636,-1.0376,-1.3167;1.6667,-1.0459,-1.2764;.2893,-.084,-1.5459;.9406,1.9642,1.1316;-3.6043,.2895,-2.1551;3.0374,1.2357,.7212;-.2558,1.2291,-1.9672;-1.2202,1.0525,-1.982;3.1725,-1.0392,-1.2833;3.4977,-1.8403,-.8523;-.1428,1.8925,-1.2496;3.4805,-.2819,-.7207;-2.8663,.4104,-1.5447;-2.5876,-.4795,-1.275;1.5322,1.3306,1.5916;1.1173,.4679,1.439;3.8819,1.0763,.2333;3.9956,1.8446,-.34;-.2234,2.9342,.1935;-.1919,3.8956,.1171;-1.1495,2.6971,.4552;-2.6965,1.9989,.7838;-2.8606,1.4894,-.0335;-2.4981,1.313,1.4569;-1.9847,-.0015,2.5903;-1.3224,-.4801,2.0658;-2.6986,-.6365,2.7291; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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 747 A 669 A 669 952 747 61 61 1082.4255857519 31 31 31 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) -0.0328299891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407114 0.000000 1.429324 2.301048 0.000000 1.391562 2.310959 2.299637 0.000000 1.480951 2.346907 2.390522 2.335554 0.000000 2.142880 3.280479 2.772250 2.588760 1.031496 0.000000 2.164773 2.647420 2.756595 3.287188 1.040238 1.701450 0.000000 4.100098 4.769234 3.170298 5.188908 3.885673 3.922556 3.433456 0.000000 4.527407 3.434414 5.069678 5.650849 4.521576 5.508084 3.958695 5.853598 0.000000 4.420360 5.559896 3.755457 5.058604 3.884330 3.327896 3.799138 2.257379 7.299445 0.000000 3.469641 3.570028 3.794573 4.710353 2.521215 3.057553 1.482882 3.402159 3.482985 4.251222 0.000000 3.517024 3.224858 3.914483 4.808423 2.873392 3.637957 1.939145 3.898088 2.509259 5.046588 0.980563 0.000000 3.476077 4.731383 3.832786 3.545516 2.536734 1.505870 3.048637 4.453537 6.960695 3.035060 4.167275 4.915171 0.000000 3.611543 4.941315 3.944081 3.323577 3.008262 2.040551 3.722873 4.994965 7.528160 3.485660 4.975286 5.648291 0.966092 0.000000 3.801786 3.996382 3.753209 5.102202 3.032596 3.450916 2.044760 2.617137 3.920743 3.798591 0.983748 1.550109 4.425735 5.229270 0.000000 3.871122 5.152800 3.880773 4.118360 3.002960 2.045126 3.302112 3.863609 7.251177 2.139769 4.218634 5.046576 0.992435 1.564091 4.258639 0.000000 3.788137 2.838171 4.198216 5.016928 3.796715 4.768731 3.194129 4.906126 0.965367 6.377278 2.768334 1.820207 6.215884 6.785771 3.114702 6.437454 0.000000 3.023225 1.918715 3.585848 4.162994 3.271869 4.291851 2.916619 4.920586 1.549093 6.210305 2.972561 2.171783 5.787291 6.250004 3.406522 6.096641 0.970755 0.000000 3.934555 4.822055 2.870401 4.820977 3.856118 3.727025 3.659142 0.981320 6.442481 1.741349 3.983969 4.519188 4.070817 4.459900 3.345697 3.426792 5.479934 5.335366 0.000000 3.031944 3.955229 1.907563 3.902931 3.176843 3.156999 3.146393 1.537781 5.936657 2.188967 3.750637 4.184356 3.729112 4.030453 3.293366 3.288089 4.977481 4.689335 0.969333 0.000000 4.884355 6.102418 4.424576 5.354963 4.172176 3.419051 4.173535 3.201020 7.897312 0.988243 4.688913 5.562299 2.697902 3.135731 4.366139 1.707597 7.010212 6.822769 2.725951 3.076829 0.000000 5.433542 6.553788 5.058983 6.024353 4.532992 3.828250 4.348562 3.393051 7.966916 1.554077 4.593519 5.525168 3.143843 3.753562 4.237380 2.220867 7.112917 7.043733 3.172340 3.653063 0.965396 0.000000 4.726484 4.961030 4.121364 6.031808 4.335239 4.644716 3.521015 1.782067 4.893001 3.714303 2.752608 3.044195 5.431445 6.142977 1.781621 4.989752 4.046696 4.404433 2.758267 3.071037 4.506267 4.389887 0.000000 5.678102 5.886644 5.075646 6.979939 5.203623 5.460204 4.339828 2.458032 5.460055 4.227081 3.385032 3.680618 6.134514 6.888658 2.425426 5.624909 4.696877 5.178682 3.424271 3.900067 4.955535 4.685063 0.964971 0.000000 4.649578 4.634621 4.029601 6.001160 4.502878 4.993899 3.716052 2.315881 4.317048 4.442607 2.970141 2.941035 5.971783 6.625316 2.137130 5.629774 3.489422 3.892615 3.217162 3.328035 5.290664 5.275477 0.991140 1.570882 0.000000 4.710983 4.234465 4.177135 6.035444 4.973728 5.705428 4.322127 3.653853 3.519067 5.784794 3.757349 3.274872 6.924445 7.468923 3.266141 6.754328 2.823851 3.223769 4.356658 4.161510 6.665516 6.787497 2.709135 3.211704 1.728778 0.000000 4.302226 3.640211 4.067969 5.637440 4.500929 5.335551 3.832039 4.004012 2.548397 5.951486 3.254507 2.584235 6.659864 7.223962 3.004644 6.619609 1.856862 2.343528 4.686387 4.362950 6.760367 6.872160 3.015565 3.596441 2.150626 0.977007 0.000000 4.278980 3.863500 3.570936 5.517528 4.800079 5.511817 4.328716 3.514906 3.913860 5.584698 4.093834 3.677878 6.722880 7.157218 3.634377 6.559685 3.155941 3.268643 4.032526 3.712885 6.500555 6.758620 3.065719 3.712610 2.176679 0.981252 1.543979 0.000000 3.848265 3.658336 2.835392 4.775352 4.817294 5.419810 4.720795 3.814392 5.022662 5.499632 5.027391 4.754067 6.532876 6.729784 4.661049 6.396124 4.247982 3.941085 3.891067 3.341904 6.413599 6.910786 4.179159 4.951637 3.541067 2.787784 3.142368 1.810018 0.000000 2.923505 2.928393 1.875496 3.834222 3.948116 4.519388 3.974762 3.459597 4.859599 4.874424 4.508246 4.329390 5.633250 5.796517 4.244169 5.556297 4.026470 3.572310 3.413515 2.691432 5.732830 6.282788 4.046055 4.921604 3.566330 3.110762 3.263725 2.228919 0.970946 0.000000 4.126507 3.695848 3.317878 4.914471 5.258286 5.938650 5.244885 4.749751 5.053115 6.359179 5.612830 5.218531 7.122653 7.257482 5.362756 7.085866 4.403419 4.008711 4.802411 4.176783 7.243363 7.770989 5.030522 5.800574 4.322488 3.275617 3.489704 2.336540 0.965479 1.535723 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3956,1.7679,-.2648;-.8771,2.2478,.0956;.2367,.8066,-1.3106;1.2173,2.7985,-.7111;1.0201,1.1415,.923;2.0091,.8672,.8202;.4833,.3909,1.4033;.2865,-2.3063,-.7121;-3.2802,1.2092,2.3186;2.5313,-2.0857,-.6229;-.308,-.6007,2.171;-1.1916,-.1764,2.1989;3.4577,.4639,.7384;3.9122,1.0316,.1023;-.4477,-1.4146,1.6364;3.5018,-.4547,.3653;-2.6738,.7625,1.7146;-2.2229,1.4622,1.215;.9532,-1.9727,-1.3502;.7816,-1.0196,-1.3933;3.4424,-2.0496,-.2417;3.4357,-2.6706,.4975;-.9541,-2.6956,.5065;-1.1475,-3.5881,.8185;-1.82,-2.2873,.2499;-3.1799,-1.2974,-.1494;-3.1145,-.5917,.5231;-2.905,-.8588,-.9831;-2.2309,-.0182,-2.4374;-1.4134,.3735,-2.0896;-2.7812,.7347,-2.6874; 0.5059338 0.3941235 0.3201881 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= 669 RedAO= T EigKep= 4.14D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 733 733 733 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04795306835 -1013.08703399946 -0.039080931109 -1013.08720469694 -0.000170697480 -1013.08735752847 -0.000152831532 -1013.08736761552 -0.000010087052 -1013.08736854860 -0.000000933078 -1013.08736858504 -0.000000036436 -1013.08736859632 -0.000000011286 -1013.08736859636 -0.000000000038 -1013.08736859637 -0.000000000011 -1013.08736860 10 1.009614522303e+03 -4.565672279419e+03 1.460565064802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3429.400S Fri Sep 30 01:19:17 2022 -24.65967 -24.65608 -24.64980 -19.16101 -19.14096 -19.13528 -19.13180 -19.13020 -19.12949 -19.12430 -19.11977 -19.11551 -6.86548 -1.21060 -1.16860 -1.16543 -1.06192 -1.03242 -1.02512 -1.02325 -1.02001 -1.01092 -1.01026 -1.00019 -0.99535 -0.59767 -0.58269 -0.55515 -0.54924 -0.54253 -0.54125 -0.53651 -0.53206 -0.53105 -0.52589 -0.52076 -0.50914 -0.50188 -0.44552 -0.44407 -0.43289 -0.42708 -0.42486 -0.41662 -0.40936 -0.40462 -0.40059 -0.39679 -0.39488 -0.38534 -0.38203 -0.37550 -0.37073 -0.33909 -0.33691 -0.33286 -0.33067 -0.32742 -0.32580 -0.31923 -0.31849 -0.00629 0.01546 0.02421 0.02729 0.05442 0.06064 0.06892 0.07916 0.08574 0.09883 0.11110 0.11221 0.12035 0.12523 0.12765 0.13188 0.14155 0.14588 0.15197 0.16031 0.16207 0.17129 0.17314 0.17697 0.18163 0.18470 0.18919 0.19749 0.20306 0.20420 0.21299 0.22054 0.22095 0.22418 0.22730 0.23300 0.23684 0.24539 0.24786 0.24814 0.25710 0.25720 0.26377 0.26828 0.27581 0.27656 0.27863 0.28310 0.28723 0.29122 0.29324 0.29511 0.30111 0.30592 0.31443 0.31874 0.33144 0.34642 0.35209 0.35720 0.35766 0.37113 0.38370 0.38713 0.39734 0.41034 0.41392 0.43339 0.44172 0.44406 0.45495 0.46326 0.47184 0.47408 0.49118 0.49494 0.50804 0.51308 0.52051 0.52237 0.53456 0.53695 0.54008 0.54371 0.55156 0.56062 0.57378 0.57969 0.58284 0.58916 0.59800 0.60424 0.61037 0.61843 0.62869 0.63370 0.64128 0.64532 0.65329 0.66598 0.67354 0.68476 0.68811 0.69859 0.70865 0.71991 0.72919 0.73441 0.74748 0.75692 0.78521 0.78867 0.79518 0.80774 0.81062 0.81647 0.82003 0.82693 0.83104 0.84678 0.85215 0.85945 0.86450 0.86866 0.88004 0.88628 0.89598 0.89894 0.91243 0.91704 0.92660 0.93372 0.94095 0.95214 0.95311 0.96306 0.96783 0.97814 0.98524 0.98944 1.00097 1.00164 1.01111 1.02029 1.02774 1.03130 1.04033 1.04162 1.05233 1.05810 1.06255 1.07041 1.07923 1.08892 1.09092 1.09304 1.09571 1.10563 1.11008 1.11808 1.12242 1.13049 1.13431 1.14331 1.15385 1.15848 1.17015 1.17568 1.18249 1.18736 1.20163 1.20892 1.21979 1.22407 1.22539 1.23688 1.24648 1.26092 1.26512 1.27016 1.27998 1.28671 1.29673 1.30945 1.31436 1.32114 1.32992 1.33746 1.34314 1.34619 1.35822 1.36552 1.37246 1.37935 1.38643 1.39622 1.40861 1.41476 1.41698 1.43059 1.43645 1.44332 1.45325 1.46454 1.47589 1.48894 1.50450 1.50700 1.51928 1.52570 1.53355 1.54801 1.55025 1.55243 1.56827 1.58084 1.58598 1.59441 1.60060 1.60796 1.61315 1.61828 1.63425 1.64408 1.65085 1.66522 1.66882 1.68201 1.70116 1.72710 1.73132 1.75150 1.76182 1.77862 1.79006 1.80467 1.82491 1.84149 1.85272 1.86376 1.88891 1.89721 1.90979 1.92963 1.95675 1.99854 2.01659 2.04551 2.06338 2.08076 2.10925 2.14229 2.14733 2.18182 2.19701 2.21461 2.22349 2.24961 2.26633 2.28712 2.28880 2.29759 2.31684 2.32692 2.34052 2.34827 2.36787 2.41110 2.58197 2.58958 2.62708 2.63907 2.69146 2.71761 2.73138 2.74483 2.75650 2.76262 2.77639 2.79048 2.80681 2.82413 2.82798 2.82995 2.83743 2.85925 2.88463 2.89072 2.89845 2.97118 3.00848 3.02120 3.08343 3.12954 3.13759 3.15824 3.16361 3.18398 3.18855 3.20127 3.21655 3.22583 3.23786 3.25181 3.28322 3.28670 3.30122 3.30218 3.32099 3.33840 3.33982 3.35623 3.36805 3.37133 3.38004 3.39647 3.41814 3.42938 3.43988 3.44394 3.44946 3.46298 3.46540 3.47908 3.49057 3.49381 3.50484 3.51499 3.52018 3.52958 3.54483 3.56100 3.56610 3.57795 3.59402 3.60565 3.62787 3.65375 3.68114 3.72523 3.76431 3.77762 3.80679 3.82910 3.84940 3.86840 3.94070 3.96401 3.98908 4.01597 4.02087 4.02740 4.03969 4.04492 4.08081 4.10608 4.11724 4.13572 4.13889 4.16165 4.16968 4.18991 4.21252 4.22281 4.23325 4.24157 4.26213 4.27985 4.30405 4.32817 4.33513 4.34198 4.35766 4.37160 4.37928 4.41518 4.46509 4.62159 4.62850 4.63617 4.64428 4.65105 4.66089 4.67561 4.67931 4.69072 4.70051 4.71569 4.72570 4.74645 4.74975 4.76882 4.78522 4.78983 4.81395 4.81889 4.83868 4.85347 4.85992 4.87240 4.87708 4.88501 4.90068 4.91063 4.94569 4.96398 4.98306 4.98848 5.02306 5.04315 5.05050 5.05513 5.05932 5.08025 5.08499 5.11663 5.13383 5.14031 5.14736 5.16188 5.17369 5.18475 5.19489 5.20227 5.20557 5.21629 5.24054 5.25441 5.26726 5.28262 5.28934 5.29855 5.29886 5.30679 5.31416 5.31712 5.33682 5.34226 5.35505 5.36505 5.37910 5.39244 5.40453 5.40588 5.41237 5.42681 5.42944 5.44704 5.44906 5.45890 5.46550 5.48451 5.49062 5.50221 5.51448 5.53556 5.55979 5.56438 5.56892 5.57650 5.58285 5.58732 5.59669 5.59890 5.61021 5.62807 5.63916 5.65220 5.67838 5.69478 5.70751 5.71882 5.72844 5.75060 5.75429 5.76637 5.78234 5.78822 5.82248 5.84114 5.86072 5.88120 5.89748 5.93940 5.95159 5.97554 6.09810 6.40932 6.45849 6.49563 6.50214 6.56278 6.63523 6.64061 6.64665 6.65611 6.66360 6.69409 6.71451 6.72711 6.73185 6.75515 6.80739 6.86204 6.89549 6.91625 6.94128 6.95020 6.95158 6.97576 6.97894 6.98860 7.00403 7.00990 7.01841 7.03223 7.03429 7.05144 7.05664 7.07222 7.09093 7.10401 7.11296 7.16055 7.17436 7.18576 7.22177 7.35813 7.36551 7.39206 7.44825 7.47547 7.66129 8.04019 8.05972 14.36320 14.37797 14.38229 14.38392 14.38774 14.39600 14.39807 14.40200 14.41130 14.41828 14.42029 14.42437 14.42823 14.43305 14.43844 14.44186 14.44504 14.44946 14.45504 14.46253 14.47396 14.48011 14.48854 14.50513 14.51406 14.52963 14.60690 14.66627 14.67026 14.67259 14.67724 14.68149 14.69403 14.69694 14.70001 14.78245 14.92740 15.03684 15.05299 15.05691 15.06305 15.07822 15.08104 15.08415 15.09159 16.00429 19.33833 19.34131 19.36132 19.36834 19.37468 19.38490 19.41748 19.44341 19.45215 19.48141 19.53253 19.56826 19.57920 19.63047 19.64079 50.01761 50.02314 50.02876 50.03221 50.04379 50.06394 50.07332 50.09918 50.12594 66.97846 67.06738 67.07908 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 31 B F F F O H 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 1.300702 -0.477506 -0.459585 -0.468978 -1.282791 0.706084 0.771355 0.435811 0.325946 0.516886 -0.881028 0.390001 -0.817656 0.294642 0.454084 0.525234 -0.659646 0.357667 -0.796688 0.340007 -0.827606 0.292132 -0.803985 0.308670 0.493200 -0.855241 0.404239 0.449194 -0.715122 0.385014 0.294966 -0.00000 -3.2183 -1.2800 4.8995 6.0000 -76.5866 -81.8672 -87.3405 -10.2391 -5.2817 -9.3626 5.3448 0.0642 -5.4090 -10.2391 -5.2817 -9.3626 -8.4729 -78.7704 9.3157 -20.3971 62.9266 26.1438 -41.9400 30.6904 44.8164 -14.2697 -2186.7554 -1283.9423 -902.7880 -90.2411 -75.3894 -18.7657 -90.4460 -57.4630 -31.6222 -557.8176 -415.8973 -372.8541 -71.0419 24.3924 -65.6563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF131 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0873686 RMSD=2.257e-09 Dipole=-1.200766,1.260219,-1.5944859 Quadrupole=7.7811724,0.2994976,-8.08067,4.594366,2.4592798,-6.9053399 PG=C01 [X(B1F3H18O9)] 0 -0.0597616256 -1.7701158269 -0.2338629353 0 -1.433332421 -1.8215948387 -0.5348982257 0 0.1044521947 -1.091509025 1.0133317826 0 0.484963295 -3.0468589406 -0.1356449786 0 0.6359915855 -1.037615967 -1.3167230194 0 1.6666656833 -1.0458638851 -1.276379427 0 0.2893096399 -0.0839947218 -1.5458791002 0 0.9406263636 1.9642399817 1.1316465468 0 -3.6043474216 0.2894903171 -2.1551499728 0 3.0374170056 1.2356891934 0.7212312797 0 -0.2557744486 1.2291314341 -1.967212766 0 -1.2201787305 1.0524660388 -1.981982 0 3.1725050385 -1.0392073232 -1.2833099091 0 3.497741817 -1.8403287957 -0.8523124019 0 -0.1427602883 1.8925175819 -1.2496422664 0 3.4805340377 -0.2818778495 -0.7207292783 0 -2.8663175839 0.4104475196 -1.544727757 0 -2.587646739 -0.4794606908 -1.274965858 0 1.5321634579 1.330570923 1.5915782729 0 1.1173048552 0.4678861793 1.4390225668 0 3.8818930339 1.0762928456 0.2332991866 0 3.9955630526 1.8446377909 -0.3400379347 0 -0.2233684751 2.9341642295 0.1934961287 0 -0.1918510969 3.8955895989 0.1170993752 0 -1.1494867518 2.6971307223 0.4551819885 0 -2.6964678307 1.9988998902 0.7838129925 0 -2.8605618986 1.489412906 -0.0335235533 0 -2.4980749652 1.3130039783 1.4568970522 0 -1.9847157807 -0.0015456752 2.5902924484 0 -1.322431061 -0.4800929828 2.0657863668 0 -2.6986409596 -0.6365139897 2.7291289523