Gaussian 16 GINC-CIBELES2-060 LAMSABHI Optimization 9-agua-BF3/ CONF419 water EM64L-G16RevC.01 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1536,-2.2218,1.0714;-.488,-2.2483,-.2979;-1.3118,-2.5107,1.8228;.7938,-3.2209,1.3183;.5667,-.7913,2.3123;-2.2364,.7637,1.0985;2.2501,1.1805,-2.7859;-1.3362,1.4321,-.6009;1.9897,2.0844,.5322;-.7152,.5179,1.0301;.8746,2.9217,1.1739;2.4413,.2654,-1.5727;.2679,4.2161,-1.8896;1.0335,3.277,-.9097;-3.7273,.0078,2.5428;-3.0576,-1.0834,1.7244;-.3232,-1.1427,-1.8763;.7159,-.2777,-2.634;-.5057,2.3333,-1.7238;-.856,.7425,-2.0432;3.2513,.1204,.6327;1.7217,-.1261,.5923;.3617,-.894,1.3759;-1.3924,1.1993,.8407;1.662,3.0039,.6267;2.3338,.2507,-2.5472;.6223,3.3233,-1.8118;-3.5547,-.2618,1.6347;-.2489,-.5002,-2.5964;-1.2333,1.6099,-1.6227;2.4441,.4068,.1929; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124603/Gau-116311.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124603/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #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 9-agua-BF3/ CONF419 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 23 24 28 26 24 30 25 31 23 24 25 26 31 27 25 27 28 28 29 26 29 27 30 29 30 31 23 31 1.4098 1.4104 1.3988 1.4566 0.9641 0.9841 1.7542 0.9636 1.4613 1.0423 0.9807 1.7709 1.809 0.9792 0.9623 0.9805 1.7712 0.9638 1.6823 0.9924 0.9628 0.9645 0.9679 1.7042 0.9909 1.5034 1.0309 1.4896 1.0351 0.9629 1.7473 0.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 9 9 9 12 12 21 1 1 1 1 1 1 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 5 10 22 10 22 22 8 10 10 11 14 14 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 12 21 22 21 22 22 108.5879 108.5876 107.7006 108.4126 111.4613 111.9993 112.0454 117.4484 125.6086 103.244 102.9021 91.9877 111.2194 103.5567 105.9679 104.3661 100.8979 103.1461 103.9581 101.7798 99.1726 105.6002 109.8058 103.1157 105.0301 97.9925 104.0746 104.5986 104.2557 102.9165 106.586 106.933 106.9152 105.4423 114.1634 104.3175 115.6506 111.1491 105.625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 25 23 26 25 26 27 29 23 24 24 25 23 26 25 26 27 29 23 6 8 9 10 12 14 18 19 20 22 6 8 9 10 12 14 18 19 20 22 28 30 31 24 31 27 29 30 30 31 28 30 31 24 31 27 29 30 30 31 1 2 6 7 2 1 1 5 1 8 1 2 6 7 2 1 1 5 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.8511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8235 176.3168 183.9473 177.711 172.9644 177.3956 176.0379 178.2033 176.0102 177.4211 183.62 173.9656 173.7357 187.0701 180.1069 172.9289 181.5121 177.1949 174.2046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 4 4 4 1 1 5 5 22 22 1 1 1 5 5 5 10 10 10 8 8 10 10 6 6 10 10 9 9 11 11 11 11 11 14 14 14 7 7 12 12 7 7 7 18 18 18 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 28 28 28 28 30 30 30 30 27 27 27 27 31 31 31 31 31 31 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 30 5 10 22 5 10 22 5 10 22 6 8 6 8 6 8 9 12 21 9 12 21 9 12 21 15 16 15 16 19 20 19 20 13 19 13 19 12 21 22 12 21 22 17 20 17 20 9 21 22 9 21 22 8 20 8 20 8 19 8 19 176.9163 57.6504 -57.1881 57.9041 -61.3618 -176.2003 -63.7554 176.9787 62.1402 36.5978 -78.8553 -86.2412 158.3057 169.338 53.885 155.4502 43.786 -85.1437 -73.8161 174.5196 45.5899 29.723 -81.9413 149.129 -152.9007 101.2104 96.2689 -9.6201 160.8606 -85.9887 -87.07 26.0807 -178.4917 66.705 74.6153 -40.188 122.1643 -109.7028 5.998 16.7964 144.9292 -99.3699 -144.2413 -37.0359 -38.5135 68.6919 11.275 -116.114 122.368 -92.067 140.5441 19.026 -96.7699 150.3406 15.3269 -97.5626 11.4564 124.3906 -97.0249 15.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1064.5969580981 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= 1.52D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 48 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00273 0.00302 0.00339 0.00374 0.00435 0.00579 0.00683 0.00711 0.00799 0.01104 0.01268 0.01484 0.01516 0.01868 0.02039 0.02282 0.02341 0.02505 0.02941 0.02991 0.03379 0.03641 0.03915 0.04096 0.04352 0.04590 0.04646 0.04755 0.05308 0.05377 0.05675 0.05937 0.05969 0.06310 0.06420 0.06487 0.06672 0.06818 0.06926 0.07333 0.07575 0.07708 0.07876 0.08018 0.08255 0.08444 0.08630 0.09020 0.09408 0.09825 0.10195 0.10318 0.11049 0.11184 0.12121 0.12432 0.14009 0.14361 0.16035 0.20803 0.23412 0.25070 0.30915 0.32862 0.37313 0.39973 0.41151 0.42464 0.42536 0.44963 0.46370 0.47602 0.49092 0.50605 0.50791 0.51137 0.51607 0.54052 0.54394 0.54597 0.54692 0.54913 0.55183 0.55808 0.57902 0.82399 -6.89898929e-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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.69039 2.71139 2.66833 2.73535 1.82488 1.85897 3.40761 1.83979 2.82843 1.96210 1.85323 3.46279 3.33500 1.86425 1.83512 1.85301 3.40734 1.82441 3.30885 1.87062 1.82436 1.83880 1.83847 3.34101 1.86767 3.02435 1.91356 2.89407 1.94669 1.82375 3.33892 1.85963 1.88226 1.90269 1.88925 1.87888 1.94655 1.96232 1.94506 1.98090 2.20884 1.83027 1.83972 1.60442 1.92241 1.80335 1.88177 1.81161 1.74937 1.74973 1.80994 1.73354 1.71331 1.87141 2.05676 1.73675 1.95520 1.63826 1.83260 1.83773 1.82918 1.70944 1.85346 1.85038 1.84672 1.63285 2.09878 1.73410 2.10633 2.00707 1.85322 2.83008 3.13176 3.00586 3.21489 3.08307 2.85433 3.12628 2.96446 3.10307 2.98881 3.16755 3.21304 3.02278 3.12161 3.28577 3.12481 2.90466 3.20332 3.01038 3.01216 -3.06995 1.15163 -0.79603 1.14527 -0.91633 -2.86399 -0.96714 -3.02875 1.30678 0.77882 -1.24642 -1.33185 2.92610 3.08662 1.06138 2.54807 0.89120 -1.57692 -1.36709 -3.02395 0.79111 0.46372 -1.19314 2.62193 -2.69725 1.74568 1.66470 -0.17556 2.70061 -1.64163 -1.62102 0.31993 -2.62653 1.52601 1.82770 -0.30294 1.79835 -2.22908 -0.21701 0.02634 2.28210 -1.98902 -2.18785 -0.34713 -0.36250 1.47822 0.01740 -2.22272 1.77642 -1.73495 2.30811 0.02408 -1.98446 2.38460 0.02515 -1.88898 0.23559 2.16660 -1.63697 0.29404 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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 0.00001 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 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00014 -0.00022 -0.00003 -0.00011 0.00001 0.00001 -0.00047 0.00007 -0.00136 0.00041 -0.00003 0.00067 0.00049 0.00002 -0.00006 -0.00001 -0.00090 -0.00002 0.00074 -0.00008 -0.00002 -0.00006 -0.00003 0.00177 -0.00011 -0.00105 0.00004 0.00058 -0.00017 -0.00002 -0.00043 -0.00005 0.00004 -0.00006 -0.00014 0.00004 0.00013 -0.00001 -0.00008 -0.00053 -0.00220 0.00245 0.00166 -0.00051 0.00001 0.00002 0.00067 -0.00003 0.00061 -0.00062 0.00002 -0.00019 -0.00134 0.00006 0.00069 0.00106 0.00001 0.00069 0.00006 -0.00012 -0.00041 -0.00037 0.00008 -0.00034 0.00008 -0.00060 -0.00039 -0.00016 -0.00106 0.00224 0.00017 0.00001 0.00050 -0.00056 0.00126 0.00069 -0.00046 -0.00023 -0.00004 -0.00031 -0.00018 0.00021 -0.00037 -0.00036 -0.00037 -0.00108 -0.00012 -0.00002 -0.00010 0.00018 0.00033 -0.00117 -0.00389 -0.00097 -0.00120 -0.00393 -0.00101 -0.00134 -0.00406 -0.00114 0.00109 0.00100 0.00017 0.00008 -0.00186 -0.00195 0.00007 0.00063 -0.00028 -0.00019 0.00037 -0.00054 0.00228 0.00284 0.00193 0.00166 0.00125 0.00091 0.00049 0.00068 0.00083 0.00113 0.00128 0.00055 -0.00082 0.00061 -0.00076 0.00030 -0.00183 -0.00184 0.00092 -0.00121 -0.00121 0.00100 0.00040 0.00081 0.00022 -0.00166 -0.00004 -0.00171 -0.00139 0.00023 -0.00144 -0.00095 -0.00064 0.00014 0.00045 -0.00046 -0.00046 -0.00015 -0.00015 -0.00006 0.00011 0.00006 0.00006 -0.00000 -0.00003 0.00070 -0.00005 0.00166 -0.00050 0.00001 -0.00050 -0.00046 0.00003 0.00008 -0.00002 0.00102 0.00001 -0.00079 0.00009 0.00001 0.00004 0.00003 -0.00168 0.00011 0.00108 -0.00006 -0.00082 0.00023 0.00002 0.00076 -0.00000 -0.00003 0.00001 0.00011 -0.00004 -0.00003 -0.00001 0.00004 0.00067 0.00279 -0.00294 -0.00221 0.00068 0.00004 0.00011 -0.00081 -0.00002 -0.00036 0.00051 -0.00003 0.00016 0.00170 -0.00007 -0.00098 -0.00134 0.00004 -0.00090 -0.00006 0.00008 0.00056 0.00034 -0.00001 0.00021 -0.00011 0.00075 0.00049 0.00010 0.00128 -0.00274 -0.00013 -0.00035 -0.00051 0.00032 -0.00151 -0.00060 0.00059 0.00027 -0.00005 0.00053 -0.00001 0.00016 0.00034 -0.00022 0.00032 0.00092 0.00006 -0.00025 0.00024 0.00018 -0.00003 0.00162 0.00491 0.00114 0.00161 0.00490 0.00113 0.00170 0.00499 0.00122 -0.00132 -0.00130 -0.00016 -0.00015 0.00246 0.00248 0.00012 -0.00054 0.00063 0.00030 -0.00036 0.00081 -0.00265 -0.00331 -0.00215 -0.00179 -0.00126 -0.00083 -0.00030 -0.00089 -0.00108 -0.00125 -0.00144 -0.00037 0.00150 -0.00040 0.00147 -0.00097 0.00158 0.00169 -0.00144 0.00111 0.00122 -0.00144 -0.00075 -0.00123 -0.00054 0.00194 -0.00006 0.00196 0.00162 -0.00039 0.00163 0.00108 0.00092 -0.00032 -0.00048 0.00057 0.00070 0.00025 0.00037 0.00008 -0.00011 0.00002 -0.00005 0.00001 -0.00002 0.00023 0.00002 0.00030 -0.00009 -0.00002 0.00017 0.00003 0.00004 0.00002 -0.00003 0.00012 -0.00000 -0.00005 0.00001 -0.00001 -0.00003 0.00001 0.00009 0.00000 0.00003 -0.00002 -0.00025 0.00006 -0.00001 0.00034 -0.00005 0.00001 -0.00004 -0.00003 -0.00001 0.00010 -0.00002 -0.00004 0.00014 0.00060 -0.00049 -0.00054 0.00017 0.00005 0.00013 -0.00015 -0.00005 0.00025 -0.00011 -0.00001 -0.00003 0.00037 -0.00001 -0.00029 -0.00028 0.00004 -0.00021 0.00001 -0.00004 0.00014 -0.00003 0.00007 -0.00013 -0.00002 0.00015 0.00010 -0.00007 0.00022 -0.00050 0.00003 -0.00034 -0.00001 -0.00024 -0.00025 0.00009 0.00013 0.00004 -0.00009 0.00022 -0.00018 0.00036 -0.00003 -0.00058 -0.00005 -0.00015 -0.00005 -0.00027 0.00014 0.00036 0.00030 0.00046 0.00101 0.00017 0.00041 0.00097 0.00012 0.00037 0.00093 0.00008 -0.00023 -0.00030 0.00001 -0.00007 0.00060 0.00053 0.00019 0.00009 0.00034 0.00011 0.00001 0.00027 -0.00037 -0.00047 -0.00021 -0.00013 -0.00001 0.00007 0.00019 -0.00021 -0.00025 -0.00012 -0.00016 0.00018 0.00068 0.00020 0.00071 -0.00068 -0.00025 -0.00015 -0.00052 -0.00009 0.00001 -0.00044 -0.00035 -0.00042 -0.00033 0.00028 -0.00010 0.00024 0.00023 -0.00016 0.00019 0.00013 0.00028 -0.00018 -0.00003 0.00011 0.00024 0.00009 0.00022 2.69047 2.71128 2.66835 2.73530 1.82489 1.85895 3.40784 1.83981 2.82873 1.96201 1.85321 3.46296 3.33503 1.86430 1.83514 1.85298 3.40746 1.82440 3.30880 1.87063 1.82435 1.83877 1.83848 3.34109 1.86767 3.02437 1.91354 2.89383 1.94675 1.82375 3.33926 1.85959 1.88227 1.90265 1.88922 1.87887 1.94665 1.96230 1.94502 1.98104 2.20944 1.82978 1.83917 1.60459 1.92246 1.80348 1.88163 1.81156 1.74962 1.74962 1.80993 1.73350 1.71368 1.87140 2.05647 1.73646 1.95524 1.63806 1.83260 1.83769 1.82932 1.70941 1.85353 1.85025 1.84670 1.63299 2.09888 1.73404 2.10655 2.00656 1.85325 2.82973 3.13175 3.00562 3.21464 3.08316 2.85446 3.12633 2.96437 3.10330 2.98863 3.16792 3.21301 3.02220 3.12156 3.28562 3.12475 2.90438 3.20346 3.01074 3.01246 -3.06950 1.15264 -0.79586 1.14568 -0.91537 -2.86387 -0.96678 -3.02782 1.30686 0.77859 -1.24672 -1.33184 2.92604 3.08722 1.06191 2.54825 0.89129 -1.57657 -1.36698 -3.02394 0.79138 0.46335 -1.19361 2.62171 -2.69738 1.74567 1.66477 -0.17536 2.70040 -1.64188 -1.62114 0.31977 -2.62635 1.52670 1.82790 -0.30224 1.79767 -2.22933 -0.21716 0.02583 2.28201 -1.98901 -2.18829 -0.34748 -0.36292 1.47789 0.01768 -2.22282 1.77667 -1.73472 2.30796 0.02426 -1.98433 2.38489 0.02496 -1.88901 0.23570 2.16683 -1.63688 0.29426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001344 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.449464e-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 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 23 24 28 26 24 30 25 31 23 24 25 26 31 27 25 27 28 28 29 26 29 27 30 29 30 31 23 31 1.4237 1.4348 1.412 1.4475 0.9657 0.9837 1.8032 0.9736 1.4967 1.0383 0.9807 1.8324 1.7648 0.9865 0.9711 0.9806 1.8031 0.9654 1.751 0.9899 0.9654 0.973 0.9729 1.768 0.9883 1.6004 1.0126 1.5315 1.0301 0.9651 1.7669 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 9 9 9 12 12 21 1 1 1 1 1 1 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 5 10 22 10 22 22 8 10 10 11 14 14 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 12 21 22 21 22 22 107.8458 109.016 108.246 107.6517 111.5289 112.4328 111.4436 113.4972 126.5571 104.8668 105.4081 91.9262 110.1458 103.3244 107.8176 103.7975 100.2318 100.2522 103.702 99.3243 98.1655 107.224 117.8435 99.5082 112.0245 93.8655 105.0002 105.2944 104.8044 97.9436 106.1953 106.0187 105.8092 93.5552 120.2511 99.3569 120.6835 114.9965 106.1816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 25 23 26 25 26 27 29 23 24 24 25 23 26 25 26 27 29 6 8 9 10 12 14 18 19 20 22 6 8 9 10 12 14 18 19 20 28 30 31 24 31 27 29 30 30 31 28 30 31 24 31 27 29 30 30 1 2 6 7 2 1 1 5 1 8 1 2 6 7 2 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 162.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4367 172.2231 184.1998 176.6469 163.5412 179.1228 169.8509 177.793 171.2461 181.4875 184.0936 173.1924 178.8551 188.2609 179.0384 166.4245 183.5366 172.482 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 3 3 3 4 4 4 1 1 5 5 22 22 1 1 1 5 5 5 10 10 10 8 8 10 10 6 6 10 10 9 9 11 11 11 11 11 14 14 14 7 7 12 12 7 7 7 18 18 18 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 28 28 28 28 30 30 30 30 27 27 27 27 31 31 31 31 31 31 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 5 10 22 5 10 22 5 10 22 6 8 6 8 6 8 9 12 21 9 12 21 9 12 21 15 16 15 16 19 20 19 20 13 19 13 19 12 21 22 12 21 22 17 20 17 20 9 21 22 9 21 22 8 20 8 20 8 19 8 -175.8954 65.9834 -45.609 65.6192 -52.502 -164.0944 -55.4132 -173.5344 74.8732 44.6229 -71.4146 -76.3091 167.6534 176.8502 60.8127 145.9935 51.0622 -90.3506 -78.3285 -173.2598 45.3274 26.5694 -68.3619 150.2253 -154.541 100.0199 95.3804 -10.0586 154.7335 -94.0583 -92.8776 18.3307 -150.4889 87.4341 104.7196 -17.3574 103.0379 -127.7169 -12.434 1.5094 130.7547 -113.9624 -125.3547 -19.8889 -20.7697 84.696 0.9968 -127.3527 101.7815 -99.4054 132.2451 1.3794 -113.701 136.6277 1.4408 -108.2305 13.4982 124.1369 -93.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326424700 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1536,-2.2219,1.0714;-.488,-2.2483,-.2979;-1.3118,-2.5107,1.8228;.7938,-3.2209,1.3183;.5667,-.7913,2.3123;-2.2364,.7637,1.0985;2.2501,1.1805,-2.7859;-1.3362,1.4321,-.6009;1.9897,2.0844,.5322;-.7152,.5179,1.0301;.8746,2.9217,1.1739;2.4413,.2654,-1.5727;.2679,4.2161,-1.8895;1.0335,3.277,-.9097;-3.7273,.0078,2.5428;-3.0576,-1.0834,1.7244;-.3232,-1.1427,-1.8763;.7159,-.2777,-2.634;-.5057,2.3333,-1.7238;-.856,.7425,-2.0432;3.2513,.1204,.6327;1.7217,-.1261,.5923;.3617,-.894,1.3759;-1.3924,1.1993,.8407;1.662,3.0039,.6267;2.3338,.2507,-2.5472;.6223,3.3233,-1.8118;-3.5548,-.2618,1.6347;-.2489,-.5002,-2.5963;-1.2333,1.6099,-1.6228;2.4441,.4068,.1929; 0.000000 1.409813 0.000000 1.410444 2.290110 0.000000 1.398783 2.280647 2.278653 0.000000 2.026137 3.169956 2.593228 2.634856 0.000000 3.640365 3.752155 3.478674 5.010710 3.427634 0.000000 5.677352 5.044206 6.895757 6.191719 5.719540 5.949013 0.000000 4.188817 3.788951 4.628171 5.465364 4.129286 2.035886 4.207065 0.000000 4.840290 5.059712 5.803480 5.494934 3.669227 4.463707 3.448868 3.573675 0.000000 2.797013 3.076848 3.186941 4.042089 2.236334 1.542449 4.877898 1.970159 3.165165 0.000000 5.246299 5.545400 5.891705 6.144790 3.895767 3.786921 4.539075 3.202542 1.534967 2.885529 0.000000 4.462168 4.065043 5.772449 4.819353 4.441141 5.409639 1.531598 4.071266 2.818430 4.098991 4.129647 0.000000 7.098764 6.700245 7.843898 8.116414 6.543633 5.207583 3.734680 3.461901 3.657040 4.813299 3.380562 4.520250 0.000000 5.964165 5.763505 6.816456 6.873424 5.210585 4.587107 3.065202 3.019036 2.101381 3.799137 2.119616 3.389881 1.558276 0.000000 4.461786 4.863347 3.563130 5.688916 4.373793 2.209131 8.093178 4.198631 6.406149 3.408989 5.616249 7.419908 7.301868 6.728493 0.000000 3.186838 3.471232 2.257189 4.423494 3.683330 2.116125 7.323933 3.833754 6.077163 2.921171 5.639705 6.551959 7.225268 6.533665 1.519505 0.000000 3.143563 1.934075 4.065886 3.971375 4.296451 4.017960 3.584203 3.046708 4.643768 3.370220 5.220841 3.117230 5.391351 4.723186 5.695599 4.521676 0.000000 4.273833 3.284808 5.381476 4.928416 4.975115 4.871522 2.122074 3.356772 4.150536 4.013295 4.976007 2.097203 4.577021 3.963528 6.828061 5.821004 1.549861 0.000000 5.355946 4.798341 6.057369 6.464654 5.215637 3.663874 3.170427 1.662179 3.373201 3.305061 3.263075 3.603315 2.042301 1.980491 5.830113 5.484143 3.484125 3.022890 0.000000 4.356786 3.482291 5.073139 5.452549 4.831873 3.431621 3.223573 1.669232 4.065880 3.084720 4.253581 3.364701 3.654102 3.358318 5.460353 4.730310 1.966205 1.964872 1.659876 0.000000 4.155977 4.523231 5.400089 4.204004 3.295372 5.544895 3.716542 4.928260 2.336502 4.006147 3.713351 2.353894 5.660199 4.154758 7.236188 6.514913 4.546128 4.154272 4.956317 4.941407 0.000000 2.852794 3.190470 4.049986 3.311441 2.175991 4.088354 3.660382 3.633536 2.227544 2.558313 3.216364 2.314772 5.208499 3.782980 5.789141 5.004031 3.362851 3.382818 4.046511 3.787472 1.549875 0.000000 1.456561 2.314700 2.369433 2.367398 0.964105 3.094332 5.018899 3.492964 3.497531 1.809021 3.855248 3.789798 6.065036 4.803322 4.346823 3.442295 3.332753 4.072348 4.557975 3.981304 3.151360 1.747324 0.000000 3.645856 3.741675 3.838642 4.954370 3.156961 0.984117 5.140070 1.461285 3.509603 0.979225 2.866532 4.625357 4.394530 3.642205 3.125475 2.960512 3.743007 4.324308 2.940833 2.968665 4.771985 3.393583 2.783020 0.000000 5.549985 5.750023 6.378433 6.322944 4.294657 4.520866 3.913613 3.600937 0.980671 3.463204 0.962337 3.597788 3.121663 1.682337 6.456956 6.339208 5.234496 4.721841 3.267010 4.310713 3.292499 3.130764 4.176718 3.554109 0.000000 5.039267 4.389349 6.325439 5.418955 5.274709 5.868578 0.963624 4.318856 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3.918124 0.000000 6.235840 5.768966 6.930109 7.353079 5.915663 4.798216 1.950946 2.996344 2.992288 4.240517 2.986165 3.113511 0.965434 0.989889 7.131961 6.629474 4.482701 3.457888 1.600415 2.999677 4.799077 4.401160 5.321757 3.934629 2.714747 2.888370 0.000000 3.826632 4.267423 2.826715 5.021886 4.053087 1.803232 6.958737 3.573416 5.746547 2.965095 4.715065 6.706838 7.117807 6.207265 0.965412 0.973050 4.902367 5.997654 5.197849 4.648077 6.837405 5.331710 3.882818 2.755942 5.653473 7.082506 6.502505 0.000000 3.992498 2.798734 4.733238 4.982280 5.015168 4.462722 2.990980 2.989158 4.561507 3.773306 4.725649 3.028576 4.747094 4.290962 6.306140 5.104726 0.972877 0.988330 2.947932 1.531477 4.861638 3.836602 4.059085 4.001320 4.952204 2.741048 3.924466 5.406663 0.000000 4.760673 4.148309 5.078782 6.085442 5.044071 3.038980 3.187713 1.038300 3.831326 2.974320 3.226629 3.798373 3.217676 2.891462 5.195573 4.551009 2.952676 2.824554 1.012612 1.030143 5.371350 4.246131 4.297280 2.533515 3.687128 3.656316 2.602239 4.396051 2.556550 0.000000 3.828449 3.914053 5.039475 4.354703 3.132001 4.714100 3.092103 4.044355 1.832431 3.209453 3.111097 1.803087 4.866329 3.466632 6.611668 5.715643 3.780858 3.424947 4.167120 4.148524 0.965089 0.984076 2.738695 3.869203 2.802970 2.776540 3.984775 6.124259 4.040765 4.406298 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3155,-.8359,-.0497;1.645,-1.1066,1.1767;3.1998,.2728,.168;3.1065,-1.9525,-.3979;1.7199,-.4015,-1.9223;.7635,2.4157,-.3224;-3.2396,-1.0903,.5684;-.9067,1.6688,.6129;-1.8592,-.1566,-2.0525;.4347,.9635,-.7363;-1.5244,1.326,-1.8314;-2.155,-1.9384,-.1142;-4.5188,1.28,.1114;-3.329,.7914,-.796;2.8536,3.4605,-.493;2.778,2.0882,.197;.0092,-.9226,1.9711;-1.498,-1.2904,1.8166;-2.464,1.2861,.9566;-1.2668,.6296,1.8458;-.9868,-2.4566,-2.194;-.1776,-1.4213,-1.3558;1.3183,-.5308,-1.0536;.0064,1.8349,-.5614;-2.2303,.7449,-2.1586;-2.7153,-1.9016,.6896;-3.7139,.747,.1149;2.392,2.9814,.2065;-.8674,-.7568,2.3593;-1.5744,1.5008,1.3901;-1.0868,-1.7416,-1.5535; 0.5962037 0.3358727 0.2972493 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= 405 402 402 402 405 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= 1.45D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -2.67458063e+00 2.29529899e+00 -3.03271047e+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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.001996782 0.008521658 0.001103599 -0.002679948 0.001446065 -0.010635143 -0.008869163 -0.000258208 0.004853101 0.007766359 -0.007763735 0.002863048 -0.000089004 -0.001107985 0.001251906 -0.000686209 -0.000134236 0.000043590 0.000237771 0.002780871 -0.001571421 -0.000006046 0.000229871 -0.001725611 0.001327862 -0.002987088 -0.000510622 0.002516954 -0.003207635 0.000817993 -0.003164089 0.000018376 0.002809647 0.000414817 0.000230694 0.003141426 -0.000574651 0.002237645 -0.000897483 0.000767253 0.000121401 0.000273772 -0.001660535 0.001261876 0.003199958 0.003330883 -0.004799675 -0.000337098 -0.000783311 -0.003297464 0.003234495 0.000128448 -0.000108067 -0.000334823 -0.002326376 -0.002348495 -0.000256266 -0.001231077 0.002251205 0.000918128 0.002531078 -0.000672467 0.000953275 -0.002971862 -0.002215563 0.001450840 0.000395539 0.003005625 -0.000700047 -0.000394487 0.002565715 0.001490674 0.001889611 0.002255341 -0.000672759 0.000635731 -0.001380517 -0.001719010 0.001646699 0.000650780 -0.001427645 -0.001366596 0.001286988 -0.002180923 0.000315535 -0.001464741 -0.002423972 0.000211006 0.001119280 -0.000813358 0.000691028 0.001762484 -0.002199273 0.010635143 0.002721565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04316773886 -1013.04317840698 -0.000010668121 -1013.04317835696 0.000000050024 -1013.04317855057 -0.000000193614 -1013.04317855126 -0.000000000686 -1013.04317855149 -0.000000000228 -1013.04317855151 -0.000000000017 -1013.04317855 7 1.009726960497e+03 -4.557793320251e+03 1.456064144909e+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) PT46013.100S Wed Mar 13 18:34:54 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.086737 -0.517422 -0.493498 -0.461552 0.311704 0.466474 0.303033 0.542751 0.389455 0.421311 0.300004 0.384506 0.347410 0.442086 0.318133 0.326548 0.338064 0.420660 0.507010 0.494115 0.337213 0.418608 -0.842706 -0.875512 -0.667405 -0.672476 -0.782401 -0.636652 -0.736053 -0.733088 -0.737058 -0.00000 -24.64654 -24.64256 -24.63724 -19.17353 -19.13887 -19.13233 -19.13209 -19.13081 -19.12983 -19.12533 -19.12320 -19.11826 -6.85509 -1.19652 -1.15527 -1.14955 -1.07924 -1.03014 -1.02824 -1.02380 -1.01977 -1.01308 -1.00920 -1.00437 -0.99824 -0.57952 -0.57133 -0.56824 -0.54662 -0.54616 -0.54485 -0.54020 -0.53922 -0.52682 -0.52485 -0.51898 -0.49946 -0.49418 -0.45275 -0.43418 -0.42925 -0.41739 -0.41583 -0.41512 -0.41216 -0.40740 -0.40390 -0.39919 -0.38639 -0.38279 -0.37860 -0.36909 -0.35845 -0.34211 -0.33482 -0.33248 -0.33131 -0.32857 -0.32362 -0.32281 -0.31846 -0.00595 0.02048 0.02561 0.02960 0.04929 0.06999 0.07143 0.07870 0.09350 0.09510 0.11327 0.11555 0.11779 0.12944 0.13600 0.13921 0.14404 0.14824 0.15831 0.16649 0.17196 0.17349 0.18023 0.18669 0.19251 0.19569 0.20418 0.20697 0.20944 0.21088 0.21811 0.22452 0.22849 0.23159 0.23326 0.23830 0.24417 0.25266 0.25868 0.26262 0.26713 0.26957 0.27250 0.27338 0.27622 0.28134 0.28540 0.29181 0.29282 0.30324 0.30640 0.31061 0.31471 0.32279 0.32947 0.33181 0.34142 0.34458 0.36174 0.37069 0.38559 0.39659 0.41334 0.42820 0.42970 0.44465 0.46025 0.47764 0.48488 0.49102 0.50783 0.51071 0.51561 0.51918 0.53325 0.54151 0.54630 0.55248 0.56303 0.57026 0.57371 0.58176 0.59084 0.59673 0.60144 0.62344 0.63819 0.64428 0.65323 0.66350 0.67631 0.68339 0.68848 0.69870 0.71251 0.78831 0.93611 0.93712 0.94654 0.95996 0.96809 0.97349 0.98030 0.99061 1.00093 1.00617 1.01671 1.02897 1.03462 1.04572 1.05163 1.06559 1.06779 1.07579 1.08342 1.09206 1.09959 1.11102 1.12329 1.13706 1.14255 1.16201 1.17322 1.19500 1.21085 1.23368 1.24153 1.24757 1.27088 1.27324 1.29210 1.29669 1.31788 1.32498 1.32708 1.34121 1.34894 1.35764 1.36118 1.36796 1.37303 1.38195 1.39196 1.39856 1.41060 1.42037 1.42422 1.43232 1.44072 1.44739 1.46507 1.46912 1.47731 1.48180 1.49612 1.50261 1.53388 1.54484 1.55733 1.55942 1.57121 1.57506 1.60353 1.60533 1.62074 1.63330 1.64783 1.65816 1.68892 1.69406 1.70730 1.72240 1.74782 1.75433 1.76740 1.78841 1.79660 1.82006 1.82832 1.86399 1.89033 1.95366 2.01421 2.03447 2.03853 2.04212 2.07203 2.10503 2.15025 2.16223 2.16995 2.22799 2.24864 2.25477 2.28094 2.29018 2.30780 2.31843 2.33508 2.36682 2.39317 2.41358 2.42679 2.44321 2.48803 2.52851 2.57824 2.59107 2.61687 2.66536 2.68437 2.69185 2.70598 2.72918 2.73647 2.75628 2.77362 2.78306 2.81861 2.83364 2.84812 2.86562 2.91757 2.92488 3.07346 3.07705 3.08909 3.09551 3.09854 3.11865 3.12117 3.13128 3.14636 3.15033 3.16083 3.16299 3.16706 3.18299 3.18912 3.20131 3.22965 3.27759 3.29967 3.31413 3.31966 3.32355 3.32916 3.34288 3.37995 3.39956 3.48782 3.52770 3.67895 3.68408 3.70743 3.72123 3.73173 3.75483 3.76660 3.78109 3.80430 3.81434 3.81555 3.84193 3.84712 3.87551 3.88949 3.89283 3.90454 3.90978 3.92277 3.92494 3.93460 3.95123 3.95676 3.96080 3.97070 4.01113 4.09926 4.21208 4.23858 4.37789 4.64612 4.67563 4.98935 4.99968 5.00527 5.02293 5.02646 5.03952 5.04863 5.13069 5.22221 5.35333 5.38282 5.39296 5.41116 5.45683 5.46940 5.48211 5.51878 5.56152 5.63407 5.65215 5.66802 5.69001 5.70018 5.70860 5.73848 5.75263 5.76353 6.29496 6.33825 6.35386 6.39040 6.42396 6.44586 6.46022 6.63519 6.67997 14.56326 49.87320 49.89134 49.91981 49.92267 49.93018 49.94189 49.94615 49.96413 49.98175 66.82702 66.84176 66.85344 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.122193 -0.530638 -0.513445 -0.465258 0.320184 0.476723 0.350714 0.543548 0.362266 0.424577 0.320507 0.383446 0.373967 0.405473 0.324302 0.349045 0.358354 0.383141 0.463386 0.481477 0.351896 0.401120 -0.820146 -0.892685 -0.662052 -0.711118 -0.778226 -0.686842 -0.730881 -0.657626 -0.747402 -0.00000 -2.52949564e+00 2.20481912e+00 -2.73499627e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4293 5.6041 -6.9517 11.0031 -87.9777 -85.8908 -89.0006 2.2161 -9.7342 6.1887 -0.3547 1.7323 -1.3776 2.2161 -9.7342 6.1887 -118.3821 24.2818 -33.8042 2.0808 103.3133 -14.0180 32.8020 -17.1815 -45.8693 -36.2292 -2346.6600 -1183.1321 -899.5654 -87.7094 -71.0790 39.9888 -17.9863 -47.1471 86.8301 -637.4229 -598.0675 -321.5356 -9.9968 -15.4743 22.0657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0431786 2.103E-9 1.274E-5 2.2875225,-6.5117376,4.2242151,-3.8705651,0.5570525,-5.4422745 C01 [X(B1F3H18O9)] 0.5791974 4.0559343 1.3977509 -0.000015419 -0.000010826 0.000013948 0.000005917 0.000006199 -0.000014000 0.000014205 -0.000009652 -0.000021972 -0.000011989 0.000008227 -0.000022309 0.000006646 -0.000013444 -0.000002693 0.000007046 0.000013257 -0.000007093 -0.000004898 0.000021164 0.000007538 0.000006138 -0.000006063 -0.000011341 -0.000009283 0.000002529 0.000022663 0.000007131 -0.000007081 -0.000009994 -0.000000261 -0.000007477 0.000006274 -0.000004240 0.000007297 -0.000005410 -0.000007535 0.000008226 0.000020946 -0.000003144 0.000007188 0.000008768 -0.000003270 -0.000014548 -0.000013079 -0.000010211 0.000011604 -0.000009328 0.000003759 0.000011285 -0.000015803 -0.000013001 0.000006469 -0.000000532 -0.000005625 0.000013430 0.000003395 0.000010381 0.000004234 0.000005773 -0.000004416 -0.000000056 -0.000004023 0.000021288 0.000015061 -0.000009167 -0.000015566 -0.000023378 -0.000030676 -0.000026408 -0.000018031 0.000021484 0.000009688 -0.000004828 0.000006891 0.000023600 0.000004583 0.000016264 0.000007811 -0.000004919 0.000019929 0.000007039 -0.000031113 0.000000786 -0.000000758 0.000008191 0.000002568 0.000010096 0.000025191 0.000004177 -0.000004719 -0.000022718 0.000016019 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,-2.2068,1.0356;-.3551,-2.2569,-.382;-1.5504,-2.3069,1.5944;.5045,-3.3287,1.4736;.5658,-.9008,2.3419;-2.0471,.9132,1.2048;1.8221,1.6232,-2.4877;-1.2672,1.4366,-.6227;1.8255,1.9732,.5983;-.5806,.4625,1.0195;.4263,2.4996,.9507;2.3971,.5434,-1.5576;.682,4.0929,-2.2335;1.0434,3.2132,-.9791;-3.5943,-.0038,2.7064;-2.8238,-.9582,1.7788;-.2498,-1.1798,-1.855;.698,-.2071,-2.6205;-.5297,2.2764,-1.8231;-.9107,.7105,-2.0633;3.3584,.0444,.6299;1.8266,-.2431,.6276;.4018,-.9555,1.3918;-1.1823,1.2272,.8569;1.3143,2.8037,.7016;2.1959,.7244,-2.5001;.7859,3.1809,-1.9344;-3.3788,-.159,1.7783;-.2279,-.5519,-2.5978;-1.2533,1.5895,-1.6496;2.5263,.3212,.2271; Gaussian 16 GINC-CIBELES2-060 LAMSABHI Optimization 9-agua-BF3/ CONF419 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,-2.2068,1.0356;-.3551,-2.2569,-.382;-1.5504,-2.3069,1.5944;.5045,-3.3287,1.4736;.5658,-.9008,2.3419;-2.0471,.9132,1.2048;1.8221,1.6232,-2.4877;-1.2672,1.4366,-.6227;1.8255,1.9732,.5983;-.5806,.4625,1.0195;.4263,2.4996,.9507;2.3971,.5434,-1.5576;.682,4.0929,-2.2335;1.0434,3.2132,-.9791;-3.5943,-.0038,2.7064;-2.8238,-.9582,1.7788;-.2498,-1.1798,-1.855;.698,-.2071,-2.6205;-.5297,2.2764,-1.8231;-.9107,.7105,-2.0633;3.3584,.0444,.6299;1.8266,-.2431,.6276;.4018,-.9555,1.3918;-1.1823,1.2272,.8569;1.3143,2.8037,.7016;2.1959,.7244,-2.5001;.7859,3.1809,-1.9344;-3.3788,-.159,1.7783;-.2279,-.5519,-2.5978;-1.2533,1.5895,-1.6496;2.5263,.3212,.2271; Optimization 9-agua-BF3/ CONF419 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF419/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 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 23 24 28 26 24 30 25 31 23 24 25 26 31 27 25 27 28 28 29 26 29 27 30 29 30 31 23 31 1.4237 1.4348 1.412 1.4475 0.9657 0.9837 1.8032 0.9736 1.4967 1.0383 0.9807 1.8324 1.7648 0.9865 0.9711 0.9806 1.8031 0.9654 1.751 0.9899 0.9654 0.973 0.9729 1.768 0.9883 1.6004 1.0126 1.5315 1.0301 0.9651 1.7669 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 9 9 9 12 12 21 1 1 1 1 1 1 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 5 10 22 10 22 22 8 10 10 11 14 14 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 12 21 22 21 22 22 107.8458 109.016 108.246 107.6517 111.5289 112.4328 111.4436 113.4972 126.5571 104.8668 105.4081 91.9262 110.1458 103.3244 107.8176 103.7975 100.2318 100.2522 103.702 99.3243 98.1655 107.224 117.8435 99.5082 112.0245 93.8655 105.0002 105.2944 104.8044 97.9436 106.1953 106.0187 105.8092 93.5552 120.2511 99.3569 120.6835 114.9965 106.1816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 25 23 26 25 26 27 29 23 24 24 25 23 26 25 26 27 29 23 6 8 9 10 12 14 18 19 20 22 6 8 9 10 12 14 18 19 20 22 28 30 31 24 31 27 29 30 30 31 28 30 31 24 31 27 29 30 30 31 1 2 6 7 2 1 1 5 1 8 1 2 6 7 2 1 1 5 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 162.1514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4367 172.2231 184.1998 176.6469 163.5412 179.1228 169.8509 177.793 171.2461 181.4875 184.0936 173.1924 178.8551 188.2609 179.0384 166.4245 183.5366 172.482 172.5838 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 4 4 4 1 1 5 5 22 22 1 1 1 5 5 5 10 10 10 8 8 10 10 6 6 10 10 9 9 11 11 11 11 11 14 14 14 7 7 12 12 7 7 7 18 18 18 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 28 28 28 28 30 30 30 30 27 27 27 27 31 31 31 31 31 31 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 30 5 10 22 5 10 22 5 10 22 6 8 6 8 6 8 9 12 21 9 12 21 9 12 21 15 16 15 16 19 20 19 20 13 19 13 19 12 21 22 12 21 22 17 20 17 20 9 21 22 9 21 22 8 20 8 20 8 19 8 19 -175.8954 65.9834 -45.609 65.6192 -52.502 -164.0944 -55.4132 -173.5344 74.8732 44.6229 -71.4146 -76.3091 167.6534 176.8502 60.8127 145.9935 51.0622 -90.3506 -78.3285 -173.2598 45.3274 26.5694 -68.3619 150.2253 -154.541 100.0199 95.3804 -10.0586 154.7335 -94.0583 -92.8776 18.3307 -150.4889 87.4341 104.7196 -17.3574 103.0379 -127.7169 -12.434 1.5094 130.7547 -113.9624 -125.3547 -19.8889 -20.7697 84.696 0.9968 -127.3527 101.7815 -99.4054 132.2451 1.3794 -113.701 136.6277 1.4408 -108.2305 13.4982 124.1369 -93.7913 16.8474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00116 0.00146 0.00192 0.00205 0.00264 0.00280 0.00282 0.00354 0.00465 0.00511 0.00560 0.00610 0.00648 0.00761 0.00774 0.00784 0.00861 0.00922 0.01037 0.01050 0.01089 0.01148 0.01236 0.01298 0.01380 0.01491 0.01533 0.01566 0.01586 0.01680 0.01821 0.01906 0.02057 0.02082 0.02209 0.02324 0.02519 0.02628 0.02670 0.02970 0.03068 0.03311 0.03541 0.03808 0.04163 0.04488 0.04564 0.05137 0.05705 0.05986 0.06415 0.06846 0.07058 0.07218 0.07358 0.07795 0.08216 0.08673 0.11509 0.15430 0.16447 0.17729 0.21440 0.24339 0.26271 0.32386 0.33407 0.36490 0.37124 0.38022 0.39077 0.42549 0.43505 0.45631 0.46004 0.46521 0.47504 0.47937 0.48353 0.48708 0.49384 0.52254 0.52567 0.52645 0.52763 0.54978 Angle between quadratic step and forces= 70.94 degrees. 1 2 3 0.00113273 0.00000129 0.00000000 0.00000062 0.00000023 0.00000023 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.69039 2.71139 2.66833 2.73535 1.82488 1.85897 3.40761 1.83979 2.82843 1.96210 1.85323 3.46279 3.33500 1.86425 1.83512 1.85301 3.40734 1.82441 3.30885 1.87062 1.82436 1.83880 1.83847 3.34101 1.86767 3.02435 1.91356 2.89407 1.94669 1.82375 3.33892 1.85963 1.88226 1.90269 1.88925 1.87888 1.94655 1.96232 1.94506 1.98090 2.20884 1.83027 1.83972 1.60442 1.92241 1.80335 1.88177 1.81161 1.74937 1.74973 1.80994 1.73354 1.71331 1.87141 2.05676 1.73675 1.95520 1.63826 1.83260 1.83773 1.82918 1.70944 1.85346 1.85038 1.84672 1.63285 2.09878 1.73410 2.10633 2.00707 1.85322 2.83008 3.13176 3.00586 3.21489 3.08307 2.85433 3.12628 2.96446 3.10307 2.98881 3.16755 3.21304 3.02278 3.12161 3.28577 3.12481 2.90466 3.20332 3.01038 3.01216 -3.06995 1.15163 -0.79603 1.14527 -0.91633 -2.86399 -0.96714 -3.02875 1.30678 0.77882 -1.24642 -1.33185 2.92610 3.08662 1.06138 2.54807 0.89120 -1.57692 -1.36709 -3.02395 0.79111 0.46372 -1.19314 2.62193 -2.69725 1.74568 1.66470 -0.17556 2.70061 -1.64163 -1.62102 0.31993 -2.62653 1.52601 1.82770 -0.30294 1.79835 -2.22908 -0.21701 0.02634 2.28210 -1.98902 -2.18785 -0.34713 -0.36250 1.47822 0.01740 -2.22272 1.77642 -1.73495 2.30811 0.02408 -1.98446 2.38460 0.02515 -1.88898 0.23559 2.16660 -1.63697 0.29404 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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 0.00001 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 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 -0.00005 -0.00004 0.00002 -0.00010 0.00081 0.00000 0.00089 -0.00028 -0.00007 0.00087 -0.00001 0.00002 0.00005 -0.00002 -0.00008 0.00001 0.00005 -0.00000 -0.00002 -0.00005 0.00001 0.00089 -0.00007 -0.00073 0.00011 -0.00038 0.00009 -0.00002 0.00100 -0.00012 -0.00001 -0.00001 -0.00004 0.00000 0.00007 -0.00001 -0.00013 0.00007 0.00151 -0.00054 -0.00187 0.00077 0.00056 0.00023 -0.00052 -0.00007 0.00040 -0.00055 0.00003 -0.00027 0.00022 -0.00004 -0.00100 0.00018 0.00038 -0.00039 0.00004 0.00002 0.00043 0.00009 -0.00008 -0.00019 0.00002 0.00016 0.00091 0.00001 0.00016 -0.00136 0.00009 -0.00076 -0.00021 -0.00011 -0.00047 0.00016 0.00005 0.00029 -0.00009 0.00008 -0.00057 -0.00000 0.00048 -0.00082 0.00067 -0.00029 -0.00011 -0.00024 -0.00016 0.00018 -0.00016 0.00133 0.00206 -0.00027 0.00133 0.00206 -0.00027 0.00129 0.00202 -0.00031 -0.00003 -0.00078 0.00033 -0.00043 0.00221 0.00145 0.00062 0.00072 0.00162 -0.00023 -0.00013 0.00077 -0.00070 -0.00060 0.00029 -0.00062 -0.00041 -0.00005 0.00017 -0.00105 -0.00127 -0.00077 -0.00099 -0.00034 0.00078 -0.00025 0.00086 -0.00126 -0.00050 0.00014 -0.00065 0.00010 0.00075 -0.00031 0.00014 -0.00030 0.00015 0.00041 -0.00101 0.00037 0.00061 -0.00081 0.00057 0.00050 0.00073 0.00013 0.00037 0.00016 0.00006 0.00002 -0.00008 0.00007 -0.00009 -0.00005 -0.00004 0.00002 -0.00010 0.00081 0.00000 0.00089 -0.00028 -0.00007 0.00087 -0.00001 0.00002 0.00005 -0.00002 -0.00008 0.00001 0.00005 -0.00000 -0.00002 -0.00005 0.00001 0.00089 -0.00007 -0.00073 0.00011 -0.00038 0.00009 -0.00002 0.00100 -0.00012 -0.00001 -0.00001 -0.00004 0.00000 0.00007 -0.00001 -0.00012 0.00006 0.00151 -0.00054 -0.00187 0.00077 0.00056 0.00023 -0.00052 -0.00007 0.00040 -0.00055 0.00003 -0.00027 0.00022 -0.00004 -0.00100 0.00018 0.00038 -0.00039 0.00004 0.00002 0.00043 0.00009 -0.00008 -0.00019 0.00002 0.00015 0.00091 0.00001 0.00016 -0.00136 0.00009 -0.00076 -0.00021 -0.00011 -0.00047 0.00016 0.00005 0.00029 -0.00009 0.00008 -0.00057 -0.00000 0.00048 -0.00082 0.00067 -0.00029 -0.00011 -0.00024 -0.00016 0.00018 -0.00016 0.00133 0.00206 -0.00027 0.00133 0.00206 -0.00027 0.00129 0.00202 -0.00031 -0.00003 -0.00078 0.00033 -0.00043 0.00221 0.00145 0.00062 0.00072 0.00162 -0.00023 -0.00013 0.00077 -0.00070 -0.00060 0.00029 -0.00062 -0.00041 -0.00005 0.00017 -0.00105 -0.00127 -0.00077 -0.00099 -0.00034 0.00078 -0.00025 0.00086 -0.00126 -0.00050 0.00014 -0.00065 0.00010 0.00075 -0.00031 0.00014 -0.00030 0.00015 0.00041 -0.00101 0.00037 0.00061 -0.00081 0.00057 0.00050 0.00073 0.00013 0.00037 0.00016 0.00006 0.00002 -0.00008 2.69046 2.71129 2.66827 2.73531 1.82490 1.85887 3.40842 1.83980 2.82932 1.96182 1.85316 3.46367 3.33500 1.86427 1.83518 1.85299 3.40726 1.82441 3.30891 1.87062 1.82435 1.83875 1.83848 3.34190 1.86760 3.02362 1.91367 2.89369 1.94678 1.82374 3.33993 1.85951 1.88225 1.90268 1.88920 1.87888 1.94662 1.96231 1.94493 1.98096 2.21035 1.82973 1.83785 1.60518 1.92297 1.80358 1.88125 1.81154 1.74978 1.74918 1.80997 1.73326 1.71353 1.87137 2.05576 1.73693 1.95557 1.63787 1.83264 1.83775 1.82961 1.70952 1.85337 1.85018 1.84674 1.63300 2.09969 1.73411 2.10648 2.00571 1.85331 2.82931 3.13155 3.00575 3.21443 3.08323 2.85439 3.12657 2.96437 3.10315 2.98824 3.16755 3.21352 3.02195 3.12228 3.28548 3.12470 2.90442 3.20316 3.01056 3.01199 -3.06862 1.15369 -0.79630 1.14660 -0.91427 -2.86426 -0.96585 -3.02673 1.30647 0.77879 -1.24720 -1.33152 2.92567 3.08883 1.06284 2.54869 0.89193 -1.57529 -1.36732 -3.02408 0.79188 0.46302 -1.19374 2.62222 -2.69787 1.74527 1.66465 -0.17539 2.69956 -1.64290 -1.62179 0.31894 -2.62687 1.52679 1.82745 -0.30208 1.79709 -2.22958 -0.21687 0.02569 2.28220 -1.98827 -2.18816 -0.34699 -0.36280 1.47838 0.01780 -2.22374 1.77679 -1.73434 2.30730 0.02465 -1.98396 2.38534 0.02527 -1.88861 0.23575 2.16665 -1.63695 0.29396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.004004 0.001133 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.779098e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.9815018325 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) -0.0345963976 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423694 0.000000 1.434805 2.310320 0.000000 1.412019 2.308837 2.298072 0.000000 2.012413 3.179043 2.648411 2.579162 0.000000 3.613259 3.928202 3.281419 4.957474 3.378019 0.000000 5.595121 4.922352 6.594222 6.476858 5.592332 5.395377 0.000000 4.134593 3.812075 4.360020 5.499207 4.196698 2.054791 3.613435 0.000000 4.679754 4.858931 5.541494 5.533609 3.589822 4.060635 3.105781 3.368030 0.000000 2.691983 3.067587 2.990112 3.969460 2.218473 1.545399 4.406882 2.029060 2.872073 0.000000 4.753171 5.001129 5.236866 5.852236 3.676667 2.949474 3.813019 2.544379 1.535917 2.273443 0.000000 4.604819 4.098545 5.800199 5.269102 4.543724 5.245829 1.536761 3.885695 2.649282 3.938819 3.741950 0.000000 7.156162 6.695052 7.784254 8.297839 6.773852 5.420439 2.731958 3.667457 3.717509 5.035474 3.569774 3.999601 0.000000 5.921535 5.677530 6.619866 7.007329 5.308715 4.428418 2.326019 2.936351 2.153526 3.768028 2.148072 3.048753 1.574137 0.000000 4.352634 5.010734 3.273885 5.419814 4.271258 2.342930 7.678774 4.309666 6.142193 3.485042 5.051226 7.374115 7.711871 6.740926 0.000000 2.970727 3.528500 1.863980 4.097498 3.436529 2.105956 6.815560 3.731711 5.621651 2.761732 4.817277 6.375284 7.341935 6.321581 1.537894 0.000000 3.067641 1.827821 3.854917 4.033133 4.284486 4.119923 3.542643 3.065827 4.501878 3.327045 4.676290 3.172381 5.367802 4.662439 5.777130 4.458604 0.000000 4.269892 3.212707 5.218252 5.152016 5.012371 4.839864 2.152066 3.248867 4.047892 3.915692 4.489320 2.140037 4.317435 3.809482 6.844086 5.685200 1.559020 0.000000 5.325349 4.760016 5.807540 6.584391 5.351783 3.650884 2.529715 1.640105 3.391471 3.372353 2.942432 3.411689 2.221865 2.016086 5.925119 5.357160 3.467654 2.882883 0.000000 4.309660 3.455527 4.784599 5.552196 4.917489 3.465986 2.912342 1.652143 4.020617 3.110271 3.751418 3.350385 3.742585 3.355260 5.519214 4.605004 2.013288 1.934055 1.629403 0.000000 4.257832 4.484407 5.527731 4.498289 3.409285 5.505063 3.817405 4.990385 2.463954 3.980275 3.837756 2.441002 5.634947 4.241459 7.256342 6.367539 4.548949 4.207862 5.110450 5.091431 0.000000 2.874673 3.135987 4.074127 3.461901 2.227352 4.083646 3.631562 3.735813 2.216431 2.538907 3.096387 2.391463 5.319456 3.891135 5.810750 4.843886 3.369319 3.438758 4.231513 3.955126 1.558571 0.000000 1.447486 2.326492 2.382892 2.376741 0.965685 3.086159 4.870136 3.544880 3.351740 1.764809 3.483321 3.863578 6.221614 4.838559 4.313046 3.248704 3.319119 4.092245 4.652792 4.054106 3.212848 1.766883 0.000000 3.567417 3.789212 3.628998 4.897098 3.128814 0.983727 4.513227 1.496742 3.109640 0.986521 2.053141 4.371351 4.608495 3.502625 3.279349 2.884615 3.744002 4.205342 2.951034 2.977923 4.697709 3.356721 2.749504 0.000000 5.254571 5.437880 5.926395 6.233602 4.119990 3.889297 3.438453 3.207344 0.980685 3.028687 0.971106 3.374171 3.267517 1.750969 5.999637 5.695333 4.985085 4.525602 3.170577 4.120318 3.434716 3.090416 3.929525 2.956731 0.000000 5.195311 4.458897 6.323666 5.922718 5.361289 5.636109 0.973576 4.003131 3.361074 4.490545 4.265122 0.980572 3.702685 3.136273 7.820776 6.807198 3.166012 1.767985 3.208766 3.137230 3.407470 3.294671 4.603056 4.788960 3.918124 0.000000 6.235840 5.768966 6.930109 7.353079 5.915663 4.798216 1.950946 2.996344 2.992288 4.240517 2.986165 3.113511 0.965434 0.989889 7.131961 6.629474 4.482701 3.457888 1.600415 2.999677 4.799077 4.401160 5.321757 3.934629 2.714747 2.888370 0.000000 3.826632 4.267423 2.826715 5.021886 4.053087 1.803232 6.958737 3.573416 5.746547 2.965095 4.715065 6.706838 7.117807 6.207265 0.965412 0.973050 4.902367 5.997654 5.197849 4.648077 6.837405 5.331710 3.882818 2.755942 5.653473 7.082506 6.502505 0.000000 3.992498 2.798734 4.733238 4.982280 5.015168 4.462722 2.990980 2.989158 4.561507 3.773306 4.725649 3.028576 4.747094 4.290962 6.306140 5.104726 0.972877 0.988330 2.947932 1.531477 4.861638 3.836602 4.059085 4.001320 4.952204 2.741048 3.924466 5.406663 0.000000 4.760673 4.148309 5.078782 6.085442 5.044071 3.038980 3.187713 1.038300 3.831326 2.974320 3.226629 3.798373 3.217676 2.891462 5.195573 4.551009 2.952676 2.824554 1.012612 1.030143 5.371350 4.246131 4.297280 2.533515 3.687128 3.656316 2.602239 4.396051 2.556550 0.000000 3.828449 3.914053 5.039475 4.354703 3.132001 4.714100 3.092103 4.044355 1.832431 3.209453 3.111097 1.803087 4.866329 3.466632 6.611668 5.715643 3.780858 3.424947 4.167120 4.148524 0.965089 0.984076 2.738695 3.869203 2.802970 2.776540 3.984775 6.124259 4.040765 4.406298 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3155,-.8359,-.0497;1.645,-1.1066,1.1767;3.1998,.2728,.168;3.1065,-1.9525,-.3979;1.7199,-.4015,-1.9223;.7635,2.4157,-.3224;-3.2396,-1.0903,.5684;-.9067,1.6688,.6129;-1.8592,-.1566,-2.0525;.4347,.9635,-.7363;-1.5244,1.326,-1.8314;-2.155,-1.9384,-.1142;-4.5188,1.28,.1114;-3.329,.7914,-.796;2.8536,3.4605,-.493;2.778,2.0882,.197;.0092,-.9226,1.9711;-1.498,-1.2904,1.8166;-2.464,1.2861,.9566;-1.2668,.6296,1.8458;-.9868,-2.4566,-2.194;-.1776,-1.4213,-1.3558;1.3183,-.5308,-1.0536;.0064,1.8349,-.5614;-2.2303,.7449,-2.1586;-2.7153,-1.9016,.6896;-3.7139,.747,.1149;2.392,2.9814,.2065;-.8674,-.7568,2.3593;-1.5744,1.5008,1.3901;-1.0868,-1.7416,-1.5535; 0.5962037 0.3358727 0.2972493 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= 1.45D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04317855150 -1013.04317855 1 1.009726961433e+03 -4.557793316863e+03 1.456064140585e+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= 860000000 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= 4.48D+01 1.16D+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= 1.86D+00 1.48D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.78D-02 1.90D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.13D-04 8.37D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.29D-07 4.80D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.93D-10 1.62D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.86D-13 4.73D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.37D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.161 0.679 116.573 -0.864 -0.443 113.230 113.314 0.057 110.021 -1.566 0.093 106.133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9766S Wed Mar 13 18:55:21 2024 -24.64654 -24.64256 -24.63724 -19.17353 -19.13887 -19.13233 -19.13209 -19.13081 -19.12983 -19.12533 -19.12320 -19.11826 -6.85509 -1.19652 -1.15527 -1.14955 -1.07924 -1.03014 -1.02824 -1.02380 -1.01977 -1.01308 -1.00920 -1.00437 -0.99824 -0.57952 -0.57133 -0.56824 -0.54662 -0.54616 -0.54485 -0.54020 -0.53922 -0.52682 -0.52485 -0.51898 -0.49946 -0.49418 -0.45275 -0.43418 -0.42925 -0.41739 -0.41583 -0.41512 -0.41216 -0.40740 -0.40390 -0.39919 -0.38639 -0.38279 -0.37860 -0.36909 -0.35845 -0.34211 -0.33482 -0.33248 -0.33131 -0.32857 -0.32362 -0.32281 -0.31846 -0.00595 0.02048 0.02561 0.02960 0.04929 0.06999 0.07143 0.07870 0.09350 0.09510 0.11327 0.11555 0.11779 0.12944 0.13600 0.13921 0.14404 0.14824 0.15831 0.16649 0.17196 0.17349 0.18023 0.18669 0.19251 0.19569 0.20418 0.20697 0.20944 0.21088 0.21811 0.22452 0.22849 0.23159 0.23326 0.23830 0.24417 0.25266 0.25868 0.26262 0.26713 0.26957 0.27250 0.27338 0.27622 0.28134 0.28540 0.29181 0.29282 0.30324 0.30640 0.31061 0.31471 0.32279 0.32947 0.33181 0.34142 0.34458 0.36174 0.37069 0.38559 0.39659 0.41334 0.42820 0.42970 0.44465 0.46025 0.47764 0.48488 0.49102 0.50783 0.51071 0.51561 0.51918 0.53325 0.54151 0.54630 0.55248 0.56303 0.57026 0.57371 0.58176 0.59084 0.59673 0.60144 0.62344 0.63819 0.64428 0.65323 0.66350 0.67631 0.68339 0.68848 0.69870 0.71251 0.78831 0.93611 0.93712 0.94654 0.95996 0.96809 0.97349 0.98030 0.99061 1.00093 1.00617 1.01671 1.02897 1.03462 1.04572 1.05163 1.06559 1.06779 1.07579 1.08342 1.09206 1.09959 1.11102 1.12329 1.13706 1.14255 1.16201 1.17322 1.19500 1.21085 1.23368 1.24153 1.24757 1.27088 1.27324 1.29210 1.29669 1.31788 1.32498 1.32708 1.34121 1.34894 1.35764 1.36118 1.36796 1.37303 1.38195 1.39196 1.39856 1.41060 1.42037 1.42422 1.43232 1.44072 1.44739 1.46507 1.46912 1.47731 1.48180 1.49612 1.50261 1.53388 1.54484 1.55733 1.55942 1.57121 1.57506 1.60353 1.60533 1.62074 1.63330 1.64783 1.65816 1.68892 1.69406 1.70730 1.72240 1.74782 1.75433 1.76740 1.78841 1.79660 1.82006 1.82832 1.86399 1.89033 1.95366 2.01421 2.03447 2.03853 2.04212 2.07203 2.10503 2.15025 2.16223 2.16995 2.22799 2.24864 2.25477 2.28094 2.29018 2.30780 2.31843 2.33508 2.36682 2.39317 2.41358 2.42679 2.44321 2.48803 2.52851 2.57824 2.59107 2.61687 2.66536 2.68437 2.69185 2.70598 2.72918 2.73647 2.75628 2.77362 2.78306 2.81861 2.83364 2.84812 2.86562 2.91757 2.92488 3.07346 3.07705 3.08909 3.09551 3.09854 3.11865 3.12117 3.13128 3.14636 3.15033 3.16083 3.16299 3.16706 3.18299 3.18912 3.20131 3.22965 3.27759 3.29967 3.31413 3.31966 3.32355 3.32916 3.34288 3.37995 3.39956 3.48782 3.52770 3.67895 3.68408 3.70743 3.72123 3.73173 3.75483 3.76660 3.78109 3.80430 3.81434 3.81555 3.84193 3.84712 3.87551 3.88949 3.89283 3.90454 3.90978 3.92277 3.92494 3.93460 3.95123 3.95676 3.96080 3.97070 4.01113 4.09926 4.21208 4.23858 4.37789 4.64612 4.67563 4.98935 4.99968 5.00527 5.02293 5.02646 5.03952 5.04863 5.13069 5.22221 5.35333 5.38282 5.39296 5.41116 5.45683 5.46940 5.48211 5.51878 5.56152 5.63407 5.65215 5.66802 5.69001 5.70018 5.70860 5.73848 5.75263 5.76353 6.29496 6.33825 6.35386 6.39040 6.42396 6.44586 6.46022 6.63519 6.67997 14.56326 49.87320 49.89134 49.91981 49.92267 49.93018 49.94189 49.94615 49.96413 49.98175 66.82702 66.84176 66.85344 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.122193 -0.530638 -0.513445 -0.465258 0.320184 0.476723 0.350714 0.543548 0.362266 0.424577 0.320507 0.383446 0.373967 0.405473 0.324302 0.349045 0.358353 0.383141 0.463386 0.481477 0.351896 0.401120 -0.820146 -0.892685 -0.662052 -0.711118 -0.778226 -0.686842 -0.730881 -0.657626 -0.747402 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 1.122193 -0.530638 -0.513445 -0.465258 -0.499961 0.008614 0.020721 0.023042 0.001215 -0.013495 0.010613 0.830786 0.005614 0.00000 -2.52949594e+00 2.20481899e+00 -2.73499566e+00 1.21161067e+02 6.78754310e-01 1.16573458e+02 -8.63625265e-01 -4.42947767e-01 1.13229773e+02 -11.6294 -0.0013 -0.0010 0.0006 5.8261 8.7714 18.0866 30.9239 46.9481 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 15.7629 30.8945 46.8613 52.9916 54.7885 64.7230 68.6448 80.1056 85.3730 101.3635 118.2495 140.9181 152.8661 154.4702 169.1618 182.9522 187.2477 209.0118 217.6069 228.7651 233.3793 242.3789 273.9720 278.3221 295.6491 302.0872 320.5241 351.8268 358.1925 366.7677 388.5857 417.0267 451.4180 469.5272 489.1750 495.0034 506.6639 510.9026 522.7167 536.8324 543.1606 579.8272 605.3919 687.2554 697.4100 706.7186 716.4495 740.7106 749.4892 785.1817 802.8679 831.4107 892.1957 941.9846 954.1294 957.7543 1015.6612 1026.4665 1136.7872 1391.8456 1596.1015 1600.3562 1605.1946 1644.9697 1648.4209 1653.5537 1662.6125 1733.5299 1769.8199 2360.4744 2578.0590 2919.3027 3299.6679 3330.7535 3370.5171 3417.6863 3437.8142 3483.2733 3516.8471 3646.9598 3663.6355 3678.4501 3707.1773 3811.4096 3827.6888 3832.3874 3833.2454 12.0985 6.8877 7.2942 6.8338 8.1708 7.2331 6.5127 6.5550 6.4695 7.0513 6.6752 6.1896 5.1260 6.4984 5.9273 5.1103 4.1402 2.8524 5.3282 3.6422 1.6470 4.6046 1.8791 2.0736 1.8295 1.9077 2.9687 4.9961 3.1425 1.4930 1.1909 1.3405 1.2458 1.0609 4.8653 2.1468 1.2831 4.4156 1.2343 1.1721 1.2034 1.0363 1.0641 1.0457 1.0828 1.0424 1.0625 1.7288 1.9587 1.0585 1.0610 1.0715 4.0364 3.0991 1.0955 1.2092 1.1965 4.7614 1.5260 1.0948 1.0779 1.0764 1.0730 1.0738 1.0717 1.0672 1.0707 1.0407 1.0412 1.1220 1.0849 1.0543 1.0661 1.0659 1.0677 1.0643 1.0660 1.0632 1.0617 1.0689 1.0573 1.0665 1.0680 1.0657 1.0670 1.0717 1.0675 0.0018 0.0039 0.0094 0.0113 0.0145 0.0179 0.0181 0.0248 0.0278 0.0427 0.0550 0.0724 0.0706 0.0914 0.0999 0.1008 0.0855 0.0734 0.1487 0.1123 0.0529 0.1594 0.0831 0.0946 0.0942 0.1026 0.1797 0.3644 0.2376 0.1183 0.1059 0.1374 0.1496 0.1378 0.6859 0.3099 0.1941 0.6791 0.1987 0.1990 0.2092 0.2053 0.2298 0.2910 0.3103 0.3068 0.3213 0.5588 0.6483 0.3845 0.4030 0.4364 1.8931 1.6202 0.5876 0.6535 0.7272 2.9558 1.1619 1.2496 1.6179 1.6242 1.6290 1.7120 1.7158 1.7192 1.7438 1.8427 1.9216 3.6834 4.2485 5.2939 6.8386 6.9674 7.1467 7.3246 7.4231 7.6002 7.7366 8.3763 8.3611 8.5026 8.6480 9.1211 9.2102 9.2738 9.2418 0.1252 1.4760 0.3512 0.9972 5.2426 4.7369 4.2245 6.0001 2.2045 25.3633 2.1653 25.8813 2.4697 6.0779 6.9952 25.6323 63.0621 34.5554 77.3157 87.2108 231.0046 21.1216 73.7919 249.7114 7.9784 223.0787 8.0016 32.1120 73.2043 153.4241 12.2374 103.5489 191.5038 35.1054 19.7234 164.9149 105.3672 40.8639 65.2145 95.3573 266.4191 193.4628 191.2930 420.1426 32.9042 280.2973 14.9627 148.7697 33.2715 200.6235 89.3994 229.6985 536.2139 360.9328 258.2450 275.8812 216.2077 844.8368 315.6815 520.7415 147.1157 210.5938 114.8296 213.0086 185.0802 106.2810 51.0091 46.8595 73.4842 3613.4685 2636.3020 1604.2972 1275.4832 1053.9832 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,-2.2068,1.0356;-.3551,-2.2569,-.382;-1.5504,-2.3069,1.5944;.5045,-3.3287,1.4736;.5658,-.9008,2.3419;-2.0471,.9132,1.2048;1.8221,1.6232,-2.4877;-1.2672,1.4366,-.6227;1.8255,1.9732,.5983;-.5806,.4625,1.0195;.4263,2.4996,.9507;2.3971,.5434,-1.5576;.682,4.0929,-2.2335;1.0434,3.2132,-.9791;-3.5943,-.0038,2.7064;-2.8238,-.9582,1.7788;-.2498,-1.1798,-1.855;.698,-.2071,-2.6205;-.5297,2.2764,-1.8231;-.9107,.7105,-2.0633;3.3584,.0444,.6299;1.8266,-.2431,.6276;.4018,-.9555,1.3918;-1.1823,1.2272,.8569;1.3143,2.8037,.7016;2.1959,.7244,-2.5001;.7859,3.1809,-1.9344;-3.3788,-.159,1.7783;-.2279,-.5519,-2.5978;-1.2533,1.5895,-1.6496;2.5263,.3212,.2271; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,-2.2068,1.0356;-.3551,-2.2569,-.382;-1.5504,-2.3069,1.5944;.5045,-3.3287,1.4736;.5658,-.9008,2.3419;-2.0471,.9132,1.2048;1.8221,1.6232,-2.4877;-1.2672,1.4366,-.6227;1.8255,1.9732,.5983;-.5806,.4625,1.0195;.4263,2.4996,.9507;2.3971,.5434,-1.5576;.682,4.0929,-2.2335;1.0434,3.2132,-.9791;-3.5943,-.0038,2.7064;-2.8238,-.9582,1.7788;-.2498,-1.1798,-1.855;.698,-.2071,-2.6205;-.5297,2.2764,-1.8231;-.9107,.7105,-2.0633;3.3584,.0444,.6299;1.8266,-.2431,.6276;.4018,-.9555,1.3918;-1.1823,1.2272,.8569;1.3143,2.8037,.7016;2.1959,.7244,-2.5001;.7859,3.1809,-1.9344;-3.3788,-.159,1.7783;-.2279,-.5519,-2.5978;-1.2533,1.5895,-1.6496;2.5263,.3212,.2271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF419 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1078.9815018325 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) -0.0345963976 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423694 0.000000 1.434805 2.310320 0.000000 1.412019 2.308837 2.298072 0.000000 2.012413 3.179043 2.648411 2.579162 0.000000 3.613259 3.928202 3.281419 4.957474 3.378019 0.000000 5.595121 4.922352 6.594222 6.476858 5.592332 5.395377 0.000000 4.134593 3.812075 4.360020 5.499207 4.196698 2.054791 3.613435 0.000000 4.679754 4.858931 5.541494 5.533609 3.589822 4.060635 3.105781 3.368030 0.000000 2.691983 3.067587 2.990112 3.969460 2.218473 1.545399 4.406882 2.029060 2.872073 0.000000 4.753171 5.001129 5.236866 5.852236 3.676667 2.949474 3.813019 2.544379 1.535917 2.273443 0.000000 4.604819 4.098545 5.800199 5.269102 4.543724 5.245829 1.536761 3.885695 2.649282 3.938819 3.741950 0.000000 7.156162 6.695052 7.784254 8.297839 6.773852 5.420439 2.731958 3.667457 3.717509 5.035474 3.569774 3.999601 0.000000 5.921535 5.677530 6.619866 7.007329 5.308715 4.428418 2.326019 2.936351 2.153526 3.768028 2.148072 3.048753 1.574137 0.000000 4.352634 5.010734 3.273885 5.419814 4.271258 2.342930 7.678774 4.309666 6.142193 3.485042 5.051226 7.374115 7.711871 6.740926 0.000000 2.970727 3.528500 1.863980 4.097498 3.436529 2.105956 6.815560 3.731711 5.621651 2.761732 4.817277 6.375284 7.341935 6.321581 1.537894 0.000000 3.067641 1.827821 3.854917 4.033133 4.284486 4.119923 3.542643 3.065827 4.501878 3.327045 4.676290 3.172381 5.367802 4.662439 5.777130 4.458604 0.000000 4.269892 3.212707 5.218252 5.152016 5.012371 4.839864 2.152066 3.248867 4.047892 3.915692 4.489320 2.140037 4.317435 3.809482 6.844086 5.685200 1.559020 0.000000 5.325349 4.760016 5.807540 6.584391 5.351783 3.650884 2.529715 1.640105 3.391471 3.372353 2.942432 3.411689 2.221865 2.016086 5.925119 5.357160 3.467654 2.882883 0.000000 4.309660 3.455527 4.784599 5.552196 4.917489 3.465986 2.912342 1.652143 4.020617 3.110271 3.751418 3.350385 3.742585 3.355260 5.519214 4.605004 2.013288 1.934055 1.629403 0.000000 4.257832 4.484407 5.527731 4.498289 3.409285 5.505063 3.817405 4.990385 2.463954 3.980275 3.837756 2.441002 5.634947 4.241459 7.256342 6.367539 4.548949 4.207862 5.110450 5.091431 0.000000 2.874673 3.135987 4.074127 3.461901 2.227352 4.083646 3.631562 3.735813 2.216431 2.538907 3.096387 2.391463 5.319456 3.891135 5.810750 4.843886 3.369319 3.438758 4.231513 3.955126 1.558571 0.000000 1.447486 2.326492 2.382892 2.376741 0.965685 3.086159 4.870136 3.544880 3.351740 1.764809 3.483321 3.863578 6.221614 4.838559 4.313046 3.248704 3.319119 4.092245 4.652792 4.054106 3.212848 1.766883 0.000000 3.567417 3.789212 3.628998 4.897098 3.128814 0.983727 4.513227 1.496742 3.109640 0.986521 2.053141 4.371351 4.608495 3.502625 3.279349 2.884615 3.744002 4.205342 2.951034 2.977923 4.697709 3.356721 2.749504 0.000000 5.254571 5.437880 5.926395 6.233602 4.119990 3.889297 3.438453 3.207344 0.980685 3.028687 0.971106 3.374171 3.267517 1.750969 5.999637 5.695333 4.985085 4.525602 3.170577 4.120318 3.434716 3.090416 3.929525 2.956731 0.000000 5.195311 4.458897 6.323666 5.922718 5.361289 5.636109 0.973576 4.003131 3.361074 4.490545 4.265122 0.980572 3.702685 3.136273 7.820776 6.807198 3.166012 1.767985 3.208766 3.137230 3.407470 3.294671 4.603056 4.788960 3.918124 0.000000 6.235840 5.768966 6.930109 7.353079 5.915663 4.798216 1.950946 2.996344 2.992288 4.240517 2.986165 3.113511 0.965434 0.989889 7.131961 6.629474 4.482701 3.457888 1.600415 2.999677 4.799077 4.401160 5.321757 3.934629 2.714747 2.888370 0.000000 3.826632 4.267423 2.826715 5.021886 4.053087 1.803232 6.958737 3.573416 5.746547 2.965095 4.715065 6.706838 7.117807 6.207265 0.965412 0.973050 4.902367 5.997654 5.197849 4.648077 6.837405 5.331710 3.882818 2.755942 5.653473 7.082506 6.502505 0.000000 3.992498 2.798734 4.733238 4.982280 5.015168 4.462722 2.990980 2.989158 4.561507 3.773306 4.725649 3.028576 4.747094 4.290962 6.306140 5.104726 0.972877 0.988330 2.947932 1.531477 4.861638 3.836602 4.059085 4.001320 4.952204 2.741048 3.924466 5.406663 0.000000 4.760673 4.148309 5.078782 6.085442 5.044071 3.038980 3.187713 1.038300 3.831326 2.974320 3.226629 3.798373 3.217676 2.891462 5.195573 4.551009 2.952676 2.824554 1.012612 1.030143 5.371350 4.246131 4.297280 2.533515 3.687128 3.656316 2.602239 4.396051 2.556550 0.000000 3.828449 3.914053 5.039475 4.354703 3.132001 4.714100 3.092103 4.044355 1.832431 3.209453 3.111097 1.803087 4.866329 3.466632 6.611668 5.715643 3.780858 3.424947 4.167120 4.148524 0.965089 0.984076 2.738695 3.869203 2.802970 2.776540 3.984775 6.124259 4.040765 4.406298 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3155,-.8359,-.0497;1.645,-1.1066,1.1767;3.1998,.2728,.168;3.1065,-1.9525,-.3979;1.7199,-.4015,-1.9223;.7635,2.4157,-.3224;-3.2396,-1.0903,.5684;-.9067,1.6688,.6129;-1.8592,-.1566,-2.0525;.4347,.9635,-.7363;-1.5244,1.326,-1.8314;-2.155,-1.9384,-.1142;-4.5188,1.28,.1114;-3.329,.7914,-.796;2.8536,3.4605,-.493;2.778,2.0882,.197;.0092,-.9226,1.9711;-1.498,-1.2904,1.8166;-2.464,1.2861,.9566;-1.2668,.6296,1.8458;-.9868,-2.4566,-2.194;-.1776,-1.4213,-1.3558;1.3183,-.5308,-1.0536;.0064,1.8349,-.5614;-2.2303,.7449,-2.1586;-2.7153,-1.9016,.6896;-3.7139,.747,.1149;2.392,2.9814,.2065;-.8674,-.7568,2.3593;-1.5744,1.5008,1.3901;-1.0868,-1.7416,-1.5535; 0.5962037 0.3358727 0.2972493 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= 1.45D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04317855152 -1013.04317855 1 1.009726959540e+03 -4.557793314688e+03 1.456064140302e+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. PT125.900S Wed Mar 13 18:55:38 2024 -24.64654 -24.64256 -24.63724 -19.17353 -19.13887 -19.13233 -19.13209 -19.13081 -19.12983 -19.12533 -19.12320 -19.11826 -6.85509 -1.19652 -1.15527 -1.14955 -1.07924 -1.03014 -1.02824 -1.02380 -1.01977 -1.01308 -1.00920 -1.00437 -0.99824 -0.57952 -0.57133 -0.56824 -0.54662 -0.54616 -0.54485 -0.54020 -0.53922 -0.52682 -0.52485 -0.51898 -0.49946 -0.49418 -0.45275 -0.43418 -0.42925 -0.41739 -0.41583 -0.41512 -0.41216 -0.40740 -0.40390 -0.39919 -0.38639 -0.38279 -0.37860 -0.36909 -0.35845 -0.34211 -0.33482 -0.33248 -0.33131 -0.32857 -0.32362 -0.32281 -0.31846 -0.00595 0.02048 0.02561 0.02960 0.04929 0.06999 0.07143 0.07870 0.09350 0.09510 0.11327 0.11555 0.11779 0.12944 0.13600 0.13921 0.14404 0.14824 0.15831 0.16649 0.17196 0.17349 0.18023 0.18669 0.19251 0.19569 0.20418 0.20697 0.20944 0.21088 0.21811 0.22452 0.22849 0.23159 0.23326 0.23830 0.24417 0.25266 0.25868 0.26262 0.26713 0.26957 0.27250 0.27338 0.27622 0.28134 0.28540 0.29181 0.29282 0.30324 0.30640 0.31061 0.31471 0.32279 0.32947 0.33181 0.34142 0.34458 0.36174 0.37069 0.38559 0.39659 0.41334 0.42820 0.42970 0.44465 0.46025 0.47764 0.48488 0.49102 0.50783 0.51071 0.51561 0.51918 0.53325 0.54151 0.54630 0.55248 0.56303 0.57026 0.57371 0.58176 0.59084 0.59673 0.60144 0.62344 0.63819 0.64428 0.65323 0.66350 0.67631 0.68339 0.68848 0.69870 0.71251 0.78831 0.93611 0.93712 0.94654 0.95996 0.96809 0.97349 0.98030 0.99061 1.00093 1.00617 1.01671 1.02897 1.03462 1.04572 1.05163 1.06559 1.06779 1.07579 1.08342 1.09206 1.09959 1.11102 1.12329 1.13706 1.14255 1.16201 1.17322 1.19500 1.21085 1.23368 1.24153 1.24757 1.27088 1.27324 1.29210 1.29669 1.31788 1.32498 1.32708 1.34121 1.34894 1.35764 1.36118 1.36796 1.37303 1.38195 1.39196 1.39856 1.41060 1.42037 1.42422 1.43232 1.44072 1.44739 1.46507 1.46912 1.47731 1.48180 1.49612 1.50261 1.53388 1.54484 1.55733 1.55942 1.57121 1.57506 1.60353 1.60533 1.62074 1.63330 1.64783 1.65816 1.68892 1.69406 1.70730 1.72240 1.74782 1.75433 1.76740 1.78841 1.79660 1.82006 1.82832 1.86399 1.89033 1.95366 2.01421 2.03447 2.03853 2.04212 2.07203 2.10503 2.15025 2.16223 2.16995 2.22799 2.24864 2.25477 2.28094 2.29018 2.30780 2.31843 2.33508 2.36682 2.39317 2.41358 2.42679 2.44321 2.48803 2.52851 2.57824 2.59107 2.61687 2.66536 2.68437 2.69185 2.70598 2.72918 2.73647 2.75628 2.77362 2.78306 2.81861 2.83364 2.84812 2.86562 2.91757 2.92488 3.07346 3.07705 3.08909 3.09551 3.09854 3.11865 3.12117 3.13128 3.14636 3.15033 3.16083 3.16299 3.16706 3.18299 3.18912 3.20131 3.22965 3.27759 3.29967 3.31413 3.31966 3.32355 3.32916 3.34288 3.37995 3.39956 3.48782 3.52770 3.67895 3.68408 3.70743 3.72123 3.73173 3.75483 3.76660 3.78109 3.80430 3.81434 3.81555 3.84193 3.84712 3.87551 3.88949 3.89283 3.90454 3.90978 3.92277 3.92494 3.93460 3.95123 3.95676 3.96080 3.97070 4.01113 4.09926 4.21208 4.23858 4.37789 4.64612 4.67563 4.98935 4.99968 5.00527 5.02293 5.02646 5.03952 5.04863 5.13069 5.22221 5.35333 5.38282 5.39296 5.41116 5.45683 5.46940 5.48211 5.51878 5.56152 5.63407 5.65215 5.66802 5.69001 5.70018 5.70860 5.73848 5.75263 5.76353 6.29496 6.33825 6.35386 6.39040 6.42396 6.44586 6.46022 6.63519 6.67997 14.56326 49.87320 49.89134 49.91981 49.92267 49.93018 49.94189 49.94615 49.96413 49.98175 66.82702 66.84176 66.85344 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.122193 -0.530638 -0.513445 -0.465258 0.320184 0.476723 0.350714 0.543548 0.362266 0.424577 0.320507 0.383446 0.373967 0.405473 0.324302 0.349045 0.358354 0.383141 0.463386 0.481477 0.351896 0.401120 -0.820146 -0.892685 -0.662052 -0.711119 -0.778226 -0.686842 -0.730881 -0.657626 -0.747402 -0.00000 -6.4293 5.6041 -6.9517 11.0031 -87.9777 -85.8908 -89.0006 2.2161 -9.7342 6.1887 -0.3547 1.7323 -1.3776 2.2161 -9.7342 6.1887 -118.3821 24.2818 -33.8042 2.0808 103.3133 -14.0180 32.8020 -17.1815 -45.8693 -36.2292 -2346.6600 -1183.1321 -899.5654 -87.7094 -71.0790 39.9888 -17.9863 -47.1471 86.8301 -637.4229 -598.0675 -321.5356 -9.9968 -15.4743 22.0657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-060 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/CONF419 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431786 RMSD=1.715e-09 Dipole=0.5791975,4.0559342,1.397751 Quadrupole=2.287522,-6.511736,4.224214,-3.8705642,0.5570523,-5.4422754 PG=C01 [X(B1F3H18O9)] 0 -0.2327192553 -2.2068475364 1.0355646101 0 -0.3550517796 -2.2568886237 -0.3819806382 0 -1.5504180714 -2.3068994721 1.5944247212 0 0.5044672969 -3.3286579445 1.4736238279 0 0.5657823563 -0.9008111034 2.3418832479 0 -2.0471486458 0.9132228299 1.2048309012 0 1.8221026179 1.6232464132 -2.4877099325 0 -1.267215423 1.4366083822 -0.6227183047 0 1.8254934571 1.9731820379 0.598292021 0 -0.5806013496 0.4625141321 1.0194715622 0 0.4263271218 2.4996473482 0.9507262469 0 2.3970561482 0.5434494608 -1.5576010744 0 0.6820450937 4.0929119428 -2.2335170614 0 1.0433566341 3.2132328414 -0.9791141015 0 -3.594273173 -0.0037730499 2.7064449618 0 -2.8238169193 -0.9582421088 1.778812147 0 -0.2498122798 -1.1798162523 -1.8549947548 0 0.6980348555 -0.2071162742 -2.6204915215 0 -0.5297370607 2.2763740161 -1.8230787408 0 -0.9107349132 0.7104558447 -2.0632743099 0 3.3584367636 0.044412301 0.6299084016 0 1.8266077395 -0.2430548815 0.6275980328 0 0.4017519136 -0.955547112 1.3918067572 0 -1.1822565987 1.2272335923 0.8568699411 0 1.3143164456 2.8037067714 0.7015889854 0 2.1959016435 0.7243742962 -2.5001104301 0 0.7858639845 3.1808811154 -1.9343792311 0 -3.378773496 -0.158962233 1.7782768695 0 -0.2279304463 -0.5518882354 -2.5977712511 0 -1.2532760584 1.5895110061 -1.6496039432 0 2.5262833984 0.3212464955 0.2270690601 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,-2.2068,1.0356;-.3551,-2.2569,-.382;-1.5504,-2.3069,1.5944;.5045,-3.3287,1.4736;.5658,-.9008,2.3419;-2.0471,.9132,1.2048;1.8221,1.6232,-2.4877;-1.2672,1.4366,-.6227;1.8255,1.9732,.5983;-.5806,.4625,1.0195;.4263,2.4996,.9507;2.3971,.5434,-1.5576;.682,4.0929,-2.2335;1.0434,3.2132,-.9791;-3.5943,-.0038,2.7064;-2.8238,-.9582,1.7788;-.2498,-1.1798,-1.855;.698,-.2071,-2.6205;-.5297,2.2764,-1.8231;-.9107,.7105,-2.0633;3.3584,.0444,.6299;1.8266,-.2431,.6276;.4018,-.9555,1.3918;-1.1823,1.2272,.8569;1.3143,2.8037,.7016;2.1959,.7244,-2.5001;.7859,3.1809,-1.9344;-3.3788,-.159,1.7783;-.2279,-.5519,-2.5978;-1.2533,1.5895,-1.6496;2.5263,.3212,.2271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF419 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1078.9815018325 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) -0.0345963976 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423694 0.000000 1.434805 2.310320 0.000000 1.412019 2.308837 2.298072 0.000000 2.012413 3.179043 2.648411 2.579162 0.000000 3.613259 3.928202 3.281419 4.957474 3.378019 0.000000 5.595121 4.922352 6.594222 6.476858 5.592332 5.395377 0.000000 4.134593 3.812075 4.360020 5.499207 4.196698 2.054791 3.613435 0.000000 4.679754 4.858931 5.541494 5.533609 3.589822 4.060635 3.105781 3.368030 0.000000 2.691983 3.067587 2.990112 3.969460 2.218473 1.545399 4.406882 2.029060 2.872073 0.000000 4.753171 5.001129 5.236866 5.852236 3.676667 2.949474 3.813019 2.544379 1.535917 2.273443 0.000000 4.604819 4.098545 5.800199 5.269102 4.543724 5.245829 1.536761 3.885695 2.649282 3.938819 3.741950 0.000000 7.156162 6.695052 7.784254 8.297839 6.773852 5.420439 2.731958 3.667457 3.717509 5.035474 3.569774 3.999601 0.000000 5.921535 5.677530 6.619866 7.007329 5.308715 4.428418 2.326019 2.936351 2.153526 3.768028 2.148072 3.048753 1.574137 0.000000 4.352634 5.010734 3.273885 5.419814 4.271258 2.342930 7.678774 4.309666 6.142193 3.485042 5.051226 7.374115 7.711871 6.740926 0.000000 2.970727 3.528500 1.863980 4.097498 3.436529 2.105956 6.815560 3.731711 5.621651 2.761732 4.817277 6.375284 7.341935 6.321581 1.537894 0.000000 3.067641 1.827821 3.854917 4.033133 4.284486 4.119923 3.542643 3.065827 4.501878 3.327045 4.676290 3.172381 5.367802 4.662439 5.777130 4.458604 0.000000 4.269892 3.212707 5.218252 5.152016 5.012371 4.839864 2.152066 3.248867 4.047892 3.915692 4.489320 2.140037 4.317435 3.809482 6.844086 5.685200 1.559020 0.000000 5.325349 4.760016 5.807540 6.584391 5.351783 3.650884 2.529715 1.640105 3.391471 3.372353 2.942432 3.411689 2.221865 2.016086 5.925119 5.357160 3.467654 2.882883 0.000000 4.309660 3.455527 4.784599 5.552196 4.917489 3.465986 2.912342 1.652143 4.020617 3.110271 3.751418 3.350385 3.742585 3.355260 5.519214 4.605004 2.013288 1.934055 1.629403 0.000000 4.257832 4.484407 5.527731 4.498289 3.409285 5.505063 3.817405 4.990385 2.463954 3.980275 3.837756 2.441002 5.634947 4.241459 7.256342 6.367539 4.548949 4.207862 5.110450 5.091431 0.000000 2.874673 3.135987 4.074127 3.461901 2.227352 4.083646 3.631562 3.735813 2.216431 2.538907 3.096387 2.391463 5.319456 3.891135 5.810750 4.843886 3.369319 3.438758 4.231513 3.955126 1.558571 0.000000 1.447486 2.326492 2.382892 2.376741 0.965685 3.086159 4.870136 3.544880 3.351740 1.764809 3.483321 3.863578 6.221614 4.838559 4.313046 3.248704 3.319119 4.092245 4.652792 4.054106 3.212848 1.766883 0.000000 3.567417 3.789212 3.628998 4.897098 3.128814 0.983727 4.513227 1.496742 3.109640 0.986521 2.053141 4.371351 4.608495 3.502625 3.279349 2.884615 3.744002 4.205342 2.951034 2.977923 4.697709 3.356721 2.749504 0.000000 5.254571 5.437880 5.926395 6.233602 4.119990 3.889297 3.438453 3.207344 0.980685 3.028687 0.971106 3.374171 3.267517 1.750969 5.999637 5.695333 4.985085 4.525602 3.170577 4.120318 3.434716 3.090416 3.929525 2.956731 0.000000 5.195311 4.458897 6.323666 5.922718 5.361289 5.636109 0.973576 4.003131 3.361074 4.490545 4.265122 0.980572 3.702685 3.136273 7.820776 6.807198 3.166012 1.767985 3.208766 3.137230 3.407470 3.294671 4.603056 4.788960 3.918124 0.000000 6.235840 5.768966 6.930109 7.353079 5.915663 4.798216 1.950946 2.996344 2.992288 4.240517 2.986165 3.113511 0.965434 0.989889 7.131961 6.629474 4.482701 3.457888 1.600415 2.999677 4.799077 4.401160 5.321757 3.934629 2.714747 2.888370 0.000000 3.826632 4.267423 2.826715 5.021886 4.053087 1.803232 6.958737 3.573416 5.746547 2.965095 4.715065 6.706838 7.117807 6.207265 0.965412 0.973050 4.902367 5.997654 5.197849 4.648077 6.837405 5.331710 3.882818 2.755942 5.653473 7.082506 6.502505 0.000000 3.992498 2.798734 4.733238 4.982280 5.015168 4.462722 2.990980 2.989158 4.561507 3.773306 4.725649 3.028576 4.747094 4.290962 6.306140 5.104726 0.972877 0.988330 2.947932 1.531477 4.861638 3.836602 4.059085 4.001320 4.952204 2.741048 3.924466 5.406663 0.000000 4.760673 4.148309 5.078782 6.085442 5.044071 3.038980 3.187713 1.038300 3.831326 2.974320 3.226629 3.798373 3.217676 2.891462 5.195573 4.551009 2.952676 2.824554 1.012612 1.030143 5.371350 4.246131 4.297280 2.533515 3.687128 3.656316 2.602239 4.396051 2.556550 0.000000 3.828449 3.914053 5.039475 4.354703 3.132001 4.714100 3.092103 4.044355 1.832431 3.209453 3.111097 1.803087 4.866329 3.466632 6.611668 5.715643 3.780858 3.424947 4.167120 4.148524 0.965089 0.984076 2.738695 3.869203 2.802970 2.776540 3.984775 6.124259 4.040765 4.406298 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3155,-.8359,-.0497;1.645,-1.1066,1.1767;3.1998,.2728,.168;3.1065,-1.9525,-.3979;1.7199,-.4015,-1.9223;.7635,2.4157,-.3224;-3.2396,-1.0903,.5684;-.9067,1.6688,.6129;-1.8592,-.1566,-2.0525;.4347,.9635,-.7363;-1.5244,1.326,-1.8314;-2.155,-1.9384,-.1142;-4.5188,1.28,.1114;-3.329,.7914,-.796;2.8536,3.4605,-.493;2.778,2.0882,.197;.0092,-.9226,1.9711;-1.498,-1.2904,1.8166;-2.464,1.2861,.9566;-1.2668,.6296,1.8458;-.9868,-2.4566,-2.194;-.1776,-1.4213,-1.3558;1.3183,-.5308,-1.0536;.0064,1.8349,-.5614;-2.2303,.7449,-2.1586;-2.7153,-1.9016,.6896;-3.7139,.747,.1149;2.392,2.9814,.2065;-.8674,-.7568,2.3593;-1.5744,1.5008,1.3901;-1.0868,-1.7416,-1.5535; 0.5962037 0.3358727 0.2972493 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= 1.45D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04317855152 -1013.04317855 1 1.009726959540e+03 -4.557793314688e+03 1.456064140302e+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. PT3928S Wed Mar 13 19:04:59 2024 -24.64654 -24.64256 -24.63724 -19.17353 -19.13887 -19.13233 -19.13209 -19.13081 -19.12983 -19.12533 -19.12320 -19.11826 -6.85509 -1.19652 -1.15527 -1.14955 -1.07924 -1.03014 -1.02824 -1.02380 -1.01977 -1.01308 -1.00920 -1.00437 -0.99824 -0.57952 -0.57133 -0.56824 -0.54662 -0.54616 -0.54485 -0.54020 -0.53922 -0.52682 -0.52485 -0.51898 -0.49946 -0.49418 -0.45275 -0.43418 -0.42925 -0.41739 -0.41583 -0.41512 -0.41216 -0.40740 -0.40390 -0.39919 -0.38639 -0.38279 -0.37860 -0.36909 -0.35845 -0.34211 -0.33482 -0.33248 -0.33131 -0.32857 -0.32362 -0.32281 -0.31846 -0.00595 0.02048 0.02561 0.02960 0.04929 0.06999 0.07143 0.07870 0.09350 0.09510 0.11327 0.11555 0.11779 0.12944 0.13600 0.13921 0.14404 0.14824 0.15831 0.16649 0.17196 0.17349 0.18023 0.18669 0.19251 0.19569 0.20418 0.20697 0.20944 0.21088 0.21811 0.22452 0.22849 0.23159 0.23326 0.23830 0.24417 0.25266 0.25868 0.26262 0.26713 0.26957 0.27250 0.27338 0.27622 0.28134 0.28540 0.29181 0.29282 0.30324 0.30640 0.31061 0.31471 0.32279 0.32947 0.33181 0.34142 0.34458 0.36174 0.37069 0.38559 0.39659 0.41334 0.42820 0.42970 0.44465 0.46025 0.47764 0.48488 0.49102 0.50783 0.51071 0.51561 0.51918 0.53325 0.54151 0.54630 0.55248 0.56303 0.57026 0.57371 0.58176 0.59084 0.59673 0.60144 0.62344 0.63819 0.64428 0.65323 0.66350 0.67631 0.68339 0.68848 0.69870 0.71251 0.78831 0.93611 0.93712 0.94654 0.95996 0.96809 0.97349 0.98030 0.99061 1.00093 1.00617 1.01671 1.02897 1.03462 1.04572 1.05163 1.06559 1.06779 1.07579 1.08342 1.09206 1.09959 1.11102 1.12329 1.13706 1.14255 1.16201 1.17322 1.19500 1.21085 1.23368 1.24153 1.24757 1.27088 1.27324 1.29210 1.29669 1.31788 1.32498 1.32708 1.34121 1.34894 1.35764 1.36118 1.36796 1.37303 1.38195 1.39196 1.39856 1.41060 1.42037 1.42422 1.43232 1.44072 1.44739 1.46507 1.46912 1.47731 1.48180 1.49612 1.50261 1.53388 1.54484 1.55733 1.55942 1.57121 1.57506 1.60353 1.60533 1.62074 1.63330 1.64783 1.65816 1.68892 1.69406 1.70730 1.72240 1.74782 1.75433 1.76740 1.78841 1.79660 1.82006 1.82832 1.86399 1.89033 1.95366 2.01421 2.03447 2.03853 2.04212 2.07203 2.10503 2.15025 2.16223 2.16995 2.22799 2.24864 2.25477 2.28094 2.29018 2.30780 2.31843 2.33508 2.36682 2.39317 2.41358 2.42679 2.44321 2.48803 2.52851 2.57824 2.59107 2.61687 2.66536 2.68437 2.69185 2.70598 2.72918 2.73647 2.75628 2.77362 2.78306 2.81861 2.83364 2.84812 2.86562 2.91757 2.92488 3.07346 3.07705 3.08909 3.09551 3.09854 3.11865 3.12117 3.13128 3.14636 3.15033 3.16083 3.16299 3.16706 3.18299 3.18912 3.20131 3.22965 3.27759 3.29967 3.31413 3.31966 3.32355 3.32916 3.34288 3.37995 3.39956 3.48782 3.52770 3.67895 3.68408 3.70743 3.72123 3.73173 3.75483 3.76660 3.78109 3.80430 3.81434 3.81555 3.84193 3.84712 3.87551 3.88949 3.89283 3.90454 3.90978 3.92277 3.92494 3.93460 3.95123 3.95676 3.96080 3.97070 4.01113 4.09926 4.21208 4.23858 4.37789 4.64612 4.67563 4.98935 4.99968 5.00527 5.02293 5.02646 5.03952 5.04863 5.13069 5.22221 5.35333 5.38282 5.39296 5.41116 5.45683 5.46940 5.48211 5.51878 5.56152 5.63407 5.65215 5.66802 5.69001 5.70018 5.70860 5.73848 5.75263 5.76353 6.29496 6.33825 6.35386 6.39040 6.42396 6.44586 6.46022 6.63519 6.67997 14.56326 49.87320 49.89134 49.91981 49.92267 49.93018 49.94189 49.94615 49.96413 49.98175 66.82702 66.84176 66.85344 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.122193 -0.530638 -0.513445 -0.465258 0.320184 0.476723 0.350714 0.543548 0.362266 0.424577 0.320507 0.383446 0.373967 0.405473 0.324302 0.349045 0.358354 0.383141 0.463386 0.481477 0.351896 0.401120 -0.820146 -0.892685 -0.662052 -0.711119 -0.778226 -0.686842 -0.730881 -0.657626 -0.747402 -0.00000 -6.4293 5.6041 -6.9517 11.0031 -87.9777 -85.8908 -89.0006 2.2161 -9.7342 6.1887 -0.3547 1.7323 -1.3776 2.2161 -9.7342 6.1887 -118.3821 24.2818 -33.8042 2.0808 103.3133 -14.0180 32.8020 -17.1815 -45.8693 -36.2292 -2346.6600 -1183.1321 -899.5654 -87.7094 -71.0790 39.9888 -17.9863 -47.1471 86.8301 -637.4229 -598.0675 -321.5356 -9.9968 -15.4743 22.0657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-060 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF419 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431786 RMSD=1.715e-09 Dipole=0.5791975,4.0559342,1.397751 Quadrupole=2.287522,-6.511736,4.224214,-3.8705642,0.5570523,-5.4422754 PG=C01 [X(B1F3H18O9)] 0 -0.2327192553 -2.2068475364 1.0355646101 0 -0.3550517796 -2.2568886237 -0.3819806382 0 -1.5504180714 -2.3068994721 1.5944247212 0 0.5044672969 -3.3286579445 1.4736238279 0 0.5657823563 -0.9008111034 2.3418832479 0 -2.0471486458 0.9132228299 1.2048309012 0 1.8221026179 1.6232464132 -2.4877099325 0 -1.267215423 1.4366083822 -0.6227183047 0 1.8254934571 1.9731820379 0.598292021 0 -0.5806013496 0.4625141321 1.0194715622 0 0.4263271218 2.4996473482 0.9507262469 0 2.3970561482 0.5434494608 -1.5576010744 0 0.6820450937 4.0929119428 -2.2335170614 0 1.0433566341 3.2132328414 -0.9791141015 0 -3.594273173 -0.0037730499 2.7064449618 0 -2.8238169193 -0.9582421088 1.778812147 0 -0.2498122798 -1.1798162523 -1.8549947548 0 0.6980348555 -0.2071162742 -2.6204915215 0 -0.5297370607 2.2763740161 -1.8230787408 0 -0.9107349132 0.7104558447 -2.0632743099 0 3.3584367636 0.044412301 0.6299084016 0 1.8266077395 -0.2430548815 0.6275980328 0 0.4017519136 -0.955547112 1.3918067572 0 -1.1822565987 1.2272335923 0.8568699411 0 1.3143164456 2.8037067714 0.7015889854 0 2.1959016435 0.7243742962 -2.5001104301 0 0.7858639845 3.1808811154 -1.9343792311 0 -3.378773496 -0.158962233 1.7782768695 0 -0.2279304463 -0.5518882354 -2.5977712511 0 -1.2532760584 1.5895110061 -1.6496039432 0 2.5262833984 0.3212464955 0.2270690601 Gaussian 16 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,-2.2068,1.0356;-.3551,-2.2569,-.382;-1.5504,-2.3069,1.5944;.5045,-3.3287,1.4736;.5658,-.9008,2.3419;-2.0471,.9132,1.2048;1.8221,1.6232,-2.4877;-1.2672,1.4366,-.6227;1.8255,1.9732,.5983;-.5806,.4625,1.0195;.4263,2.4996,.9507;2.3971,.5434,-1.5576;.682,4.0929,-2.2335;1.0434,3.2132,-.9791;-3.5943,-.0038,2.7064;-2.8238,-.9582,1.7788;-.2498,-1.1798,-1.855;.698,-.2071,-2.6205;-.5297,2.2764,-1.8231;-.9107,.7105,-2.0633;3.3584,.0444,.6299;1.8266,-.2431,.6276;.4018,-.9555,1.3918;-1.1823,1.2272,.8569;1.3143,2.8037,.7016;2.1959,.7244,-2.5001;.7859,3.1809,-1.9344;-3.3788,-.159,1.7783;-.2279,-.5519,-2.5978;-1.2533,1.5895,-1.6496;2.5263,.3212,.2271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF419 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1078.9815018325 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) -0.0345963976 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423694 0.000000 1.434805 2.310320 0.000000 1.412019 2.308837 2.298072 0.000000 2.012413 3.179043 2.648411 2.579162 0.000000 3.613259 3.928202 3.281419 4.957474 3.378019 0.000000 5.595121 4.922352 6.594222 6.476858 5.592332 5.395377 0.000000 4.134593 3.812075 4.360020 5.499207 4.196698 2.054791 3.613435 0.000000 4.679754 4.858931 5.541494 5.533609 3.589822 4.060635 3.105781 3.368030 0.000000 2.691983 3.067587 2.990112 3.969460 2.218473 1.545399 4.406882 2.029060 2.872073 0.000000 4.753171 5.001129 5.236866 5.852236 3.676667 2.949474 3.813019 2.544379 1.535917 2.273443 0.000000 4.604819 4.098545 5.800199 5.269102 4.543724 5.245829 1.536761 3.885695 2.649282 3.938819 3.741950 0.000000 7.156162 6.695052 7.784254 8.297839 6.773852 5.420439 2.731958 3.667457 3.717509 5.035474 3.569774 3.999601 0.000000 5.921535 5.677530 6.619866 7.007329 5.308715 4.428418 2.326019 2.936351 2.153526 3.768028 2.148072 3.048753 1.574137 0.000000 4.352634 5.010734 3.273885 5.419814 4.271258 2.342930 7.678774 4.309666 6.142193 3.485042 5.051226 7.374115 7.711871 6.740926 0.000000 2.970727 3.528500 1.863980 4.097498 3.436529 2.105956 6.815560 3.731711 5.621651 2.761732 4.817277 6.375284 7.341935 6.321581 1.537894 0.000000 3.067641 1.827821 3.854917 4.033133 4.284486 4.119923 3.542643 3.065827 4.501878 3.327045 4.676290 3.172381 5.367802 4.662439 5.777130 4.458604 0.000000 4.269892 3.212707 5.218252 5.152016 5.012371 4.839864 2.152066 3.248867 4.047892 3.915692 4.489320 2.140037 4.317435 3.809482 6.844086 5.685200 1.559020 0.000000 5.325349 4.760016 5.807540 6.584391 5.351783 3.650884 2.529715 1.640105 3.391471 3.372353 2.942432 3.411689 2.221865 2.016086 5.925119 5.357160 3.467654 2.882883 0.000000 4.309660 3.455527 4.784599 5.552196 4.917489 3.465986 2.912342 1.652143 4.020617 3.110271 3.751418 3.350385 3.742585 3.355260 5.519214 4.605004 2.013288 1.934055 1.629403 0.000000 4.257832 4.484407 5.527731 4.498289 3.409285 5.505063 3.817405 4.990385 2.463954 3.980275 3.837756 2.441002 5.634947 4.241459 7.256342 6.367539 4.548949 4.207862 5.110450 5.091431 0.000000 2.874673 3.135987 4.074127 3.461901 2.227352 4.083646 3.631562 3.735813 2.216431 2.538907 3.096387 2.391463 5.319456 3.891135 5.810750 4.843886 3.369319 3.438758 4.231513 3.955126 1.558571 0.000000 1.447486 2.326492 2.382892 2.376741 0.965685 3.086159 4.870136 3.544880 3.351740 1.764809 3.483321 3.863578 6.221614 4.838559 4.313046 3.248704 3.319119 4.092245 4.652792 4.054106 3.212848 1.766883 0.000000 3.567417 3.789212 3.628998 4.897098 3.128814 0.983727 4.513227 1.496742 3.109640 0.986521 2.053141 4.371351 4.608495 3.502625 3.279349 2.884615 3.744002 4.205342 2.951034 2.977923 4.697709 3.356721 2.749504 0.000000 5.254571 5.437880 5.926395 6.233602 4.119990 3.889297 3.438453 3.207344 0.980685 3.028687 0.971106 3.374171 3.267517 1.750969 5.999637 5.695333 4.985085 4.525602 3.170577 4.120318 3.434716 3.090416 3.929525 2.956731 0.000000 5.195311 4.458897 6.323666 5.922718 5.361289 5.636109 0.973576 4.003131 3.361074 4.490545 4.265122 0.980572 3.702685 3.136273 7.820776 6.807198 3.166012 1.767985 3.208766 3.137230 3.407470 3.294671 4.603056 4.788960 3.918124 0.000000 6.235840 5.768966 6.930109 7.353079 5.915663 4.798216 1.950946 2.996344 2.992288 4.240517 2.986165 3.113511 0.965434 0.989889 7.131961 6.629474 4.482701 3.457888 1.600415 2.999677 4.799077 4.401160 5.321757 3.934629 2.714747 2.888370 0.000000 3.826632 4.267423 2.826715 5.021886 4.053087 1.803232 6.958737 3.573416 5.746547 2.965095 4.715065 6.706838 7.117807 6.207265 0.965412 0.973050 4.902367 5.997654 5.197849 4.648077 6.837405 5.331710 3.882818 2.755942 5.653473 7.082506 6.502505 0.000000 3.992498 2.798734 4.733238 4.982280 5.015168 4.462722 2.990980 2.989158 4.561507 3.773306 4.725649 3.028576 4.747094 4.290962 6.306140 5.104726 0.972877 0.988330 2.947932 1.531477 4.861638 3.836602 4.059085 4.001320 4.952204 2.741048 3.924466 5.406663 0.000000 4.760673 4.148309 5.078782 6.085442 5.044071 3.038980 3.187713 1.038300 3.831326 2.974320 3.226629 3.798373 3.217676 2.891462 5.195573 4.551009 2.952676 2.824554 1.012612 1.030143 5.371350 4.246131 4.297280 2.533515 3.687128 3.656316 2.602239 4.396051 2.556550 0.000000 3.828449 3.914053 5.039475 4.354703 3.132001 4.714100 3.092103 4.044355 1.832431 3.209453 3.111097 1.803087 4.866329 3.466632 6.611668 5.715643 3.780858 3.424947 4.167120 4.148524 0.965089 0.984076 2.738695 3.869203 2.802970 2.776540 3.984775 6.124259 4.040765 4.406298 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3155,-.8359,-.0497;1.645,-1.1066,1.1767;3.1998,.2728,.168;3.1065,-1.9525,-.3979;1.7199,-.4015,-1.9223;.7635,2.4157,-.3224;-3.2396,-1.0903,.5684;-.9067,1.6688,.6129;-1.8592,-.1566,-2.0525;.4347,.9635,-.7363;-1.5244,1.326,-1.8314;-2.155,-1.9384,-.1142;-4.5188,1.28,.1114;-3.329,.7914,-.796;2.8536,3.4605,-.493;2.778,2.0882,.197;.0092,-.9226,1.9711;-1.498,-1.2904,1.8166;-2.464,1.2861,.9566;-1.2668,.6296,1.8458;-.9868,-2.4566,-2.194;-.1776,-1.4213,-1.3558;1.3183,-.5308,-1.0536;.0064,1.8349,-.5614;-2.2303,.7449,-2.1586;-2.7153,-1.9016,.6896;-3.7139,.747,.1149;2.392,2.9814,.2065;-.8674,-.7568,2.3593;-1.5744,1.5008,1.3901;-1.0868,-1.7416,-1.5535; 0.5962037 0.3358727 0.2972493 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= 4.96D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04999428944 -1013.06920562993 -0.019211340491 -1013.08876001186 -0.019554381930 -1013.08889013066 -0.000130118799 -1013.08889922216 -0.000009091498 -1013.08890017275 -0.000000950594 -1013.08890019628 -0.000000023532 -1013.08890020694 -0.000000010650 -1013.08890020695 -0.000000000015 -1013.08890021 9 1.009594731548e+03 -4.558137420809e+03 1.456494752760e+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. PT2812.100S Wed Mar 13 19:10:52 2024 -24.64489 -24.64084 -24.63549 -19.17305 -19.13848 -19.13197 -19.13182 -19.13046 -19.12946 -19.12329 -19.12309 -19.11822 -6.84494 -1.19296 -1.15247 -1.14666 -1.07817 -1.02903 -1.02709 -1.02271 -1.01847 -1.01180 -1.00768 -1.00287 -0.99698 -0.57637 -0.57024 -0.56707 -0.54545 -0.54480 -0.54313 -0.53860 -0.53795 -0.52579 -0.52375 -0.51655 -0.49667 -0.49136 -0.45242 -0.43320 -0.42908 -0.41649 -0.41552 -0.41450 -0.41142 -0.40732 -0.40389 -0.39914 -0.38562 -0.38226 -0.37852 -0.36840 -0.35744 -0.34230 -0.33491 -0.33252 -0.33149 -0.32872 -0.32365 -0.32234 -0.31874 -0.00654 0.01977 0.02503 0.02900 0.04801 0.06802 0.07002 0.07708 0.09131 0.09254 0.11145 0.11350 0.11593 0.12605 0.13268 0.13620 0.14242 0.14584 0.15464 0.16444 0.16856 0.17113 0.17540 0.18211 0.18776 0.19177 0.19933 0.20179 0.20594 0.20721 0.21429 0.21769 0.22029 0.22494 0.22744 0.23364 0.23975 0.24786 0.24882 0.25599 0.25754 0.26001 0.26173 0.26818 0.27057 0.27611 0.27900 0.28558 0.28678 0.29324 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1.26590 1.26877 1.27328 1.27835 1.29637 1.30142 1.30634 1.30946 1.32023 1.32604 1.33615 1.33937 1.34540 1.34823 1.35547 1.36609 1.37944 1.39006 1.39330 1.40004 1.40463 1.41055 1.41802 1.43131 1.43806 1.44803 1.45981 1.46497 1.47852 1.48525 1.49487 1.50393 1.51907 1.52426 1.53614 1.54421 1.54786 1.55912 1.57667 1.58826 1.58839 1.60343 1.61835 1.62716 1.63478 1.64080 1.65428 1.65630 1.66645 1.67973 1.68825 1.70551 1.72174 1.73573 1.74302 1.76161 1.78411 1.78769 1.79905 1.82887 1.84064 1.85353 1.87537 1.89162 1.89234 1.90440 1.92463 1.95561 1.96518 1.98058 2.00704 2.02656 2.03653 2.06543 2.08356 2.11980 2.12538 2.13549 2.16483 2.19807 2.21848 2.25221 2.25495 2.26154 2.26958 2.30211 2.30489 2.32322 2.35230 2.37014 2.38968 2.40825 2.44925 2.52801 2.55020 2.65165 2.67372 2.70942 2.72331 2.73024 2.74473 2.76418 2.77396 2.78705 2.79557 2.79786 2.82550 2.84099 2.86700 2.88147 2.88422 2.89179 2.93153 2.95626 2.99277 3.01174 3.04624 3.06398 3.11118 3.13017 3.14007 3.15979 3.16790 3.18978 3.20924 3.23240 3.24745 3.25705 3.28407 3.28931 3.30643 3.31327 3.32696 3.33107 3.33770 3.34280 3.35416 3.37710 3.38485 3.38932 3.40704 3.41158 3.42805 3.44018 3.45428 3.47035 3.47452 3.47923 3.49105 3.49540 3.49984 3.51489 3.52416 3.53720 3.54899 3.56293 3.57622 3.58503 3.60366 3.60697 3.61590 3.62834 3.64823 3.68503 3.72449 3.82806 3.83606 3.88873 3.89562 3.93328 3.93635 3.95099 3.97235 4.02801 4.03420 4.04917 4.05497 4.06880 4.09961 4.11454 4.12893 4.13246 4.14619 4.15907 4.18285 4.20339 4.20612 4.21573 4.22222 4.24257 4.25077 4.29033 4.29628 4.31949 4.33008 4.35029 4.35883 4.36951 4.38853 4.40690 4.40888 4.44673 4.63344 4.64470 4.64628 4.65297 4.66008 4.66985 4.68288 4.68691 4.69247 4.71322 4.73082 4.74585 4.75566 4.76896 4.77420 4.78492 4.79872 4.82694 4.83806 4.85759 4.86672 4.88025 4.88785 4.90148 4.90328 4.91441 4.92382 4.93220 4.95870 4.98192 5.00516 5.01747 5.02376 5.03008 5.03786 5.04965 5.06132 5.09216 5.12618 5.12711 5.14760 5.15518 5.16531 5.16814 5.18993 5.19615 5.20804 5.21730 5.24467 5.24720 5.26726 5.27718 5.27914 5.29393 5.30369 5.31250 5.32091 5.33487 5.34913 5.35226 5.36565 5.36728 5.37737 5.38080 5.39553 5.40393 5.42328 5.42668 5.43062 5.43963 5.44488 5.45601 5.47253 5.47605 5.49063 5.50059 5.51324 5.52756 5.54770 5.56452 5.57948 5.58410 5.59820 5.59983 5.60464 5.60851 5.61440 5.61847 5.62674 5.63696 5.65359 5.66833 5.69013 5.71852 5.74754 5.75425 5.76093 5.77000 5.78851 5.81494 5.82880 5.84053 5.87219 5.88569 5.90286 5.93078 5.95759 5.97475 5.99360 6.12573 6.39062 6.42640 6.46730 6.51142 6.56236 6.57780 6.64984 6.65437 6.65492 6.66764 6.68474 6.72270 6.72699 6.74028 6.74512 6.75766 6.78392 6.86023 6.87781 6.90684 6.95292 6.95862 6.97056 6.97760 6.99224 7.00086 7.01981 7.02320 7.02829 7.03436 7.04971 7.06460 7.08361 7.09688 7.12006 7.12570 7.15113 7.16664 7.18784 7.23582 7.32211 7.35934 7.40338 7.42504 7.44425 7.65867 8.04683 8.06998 14.35416 14.36746 14.37403 14.37841 14.38100 14.38738 14.39127 14.40414 14.40786 14.41186 14.41652 14.42823 14.42981 14.43791 14.43840 14.45171 14.45937 14.46232 14.47400 14.47582 14.48247 14.48625 14.50182 14.51089 14.52558 14.55021 14.60790 14.67034 14.67113 14.67537 14.68101 14.68635 14.69602 14.70529 14.71042 14.85340 14.89722 15.00440 15.05106 15.05840 15.06976 15.07649 15.08547 15.08895 15.09619 15.99719 19.32938 19.35132 19.36883 19.37403 19.38158 19.38522 19.40382 19.41053 19.45670 19.47231 19.52878 19.56416 19.57600 19.64439 19.68106 50.00980 50.01877 50.04525 50.05738 50.06231 50.07807 50.08135 50.09153 50.18198 66.99719 67.06276 67.07598 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.385704 -0.562488 -0.537774 -0.522983 0.317865 0.466745 0.340913 0.699874 0.409631 0.570140 0.302161 0.429988 0.328412 0.446621 0.295629 0.433922 0.402317 0.445250 0.539165 0.571748 0.315489 0.531206 -1.093294 -0.993443 -0.721146 -0.789241 -0.760702 -0.748330 -0.846839 -0.854074 -0.802466 -0.00000 -6.6643 5.6350 -6.6033 10.9439 -87.1687 -84.7380 -87.7691 2.2647 -9.5600 6.1324 -0.6101 1.8206 -1.2105 2.2647 -9.5600 6.1324 -120.2498 25.5943 -31.7661 0.9755 100.9525 -12.9389 30.4858 -16.5589 -44.0446 -34.9531 -2335.0933 -1169.0328 -886.5755 -88.6023 -70.7206 43.7903 -16.0844 -45.5641 84.5250 -632.9418 -590.7872 -317.9115 -11.1368 -15.2112 21.5982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-060 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF419 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0889002 RMSD=7.613e-09 Dipole=0.5390778,4.0878198,1.2401163 Quadrupole=2.3674075,-6.5366032,4.1691957,-3.8580847,0.6000208,-5.2405116 PG=C01 [X(B1F3H18O9)] 0 -0.2327192553 -2.2068475364 1.0355646101 0 -0.3550517796 -2.2568886237 -0.3819806382 0 -1.5504180714 -2.3068994721 1.5944247212 0 0.5044672969 -3.3286579445 1.4736238279 0 0.5657823563 -0.9008111034 2.3418832479 0 -2.0471486458 0.9132228299 1.2048309012 0 1.8221026179 1.6232464132 -2.4877099325 0 -1.267215423 1.4366083822 -0.6227183047 0 1.8254934571 1.9731820379 0.598292021 0 -0.5806013496 0.4625141321 1.0194715622 0 0.4263271218 2.4996473482 0.9507262469 0 2.3970561482 0.5434494608 -1.5576010744 0 0.6820450937 4.0929119428 -2.2335170614 0 1.0433566341 3.2132328414 -0.9791141015 0 -3.594273173 -0.0037730499 2.7064449618 0 -2.8238169193 -0.9582421088 1.778812147 0 -0.2498122798 -1.1798162523 -1.8549947548 0 0.6980348555 -0.2071162742 -2.6204915215 0 -0.5297370607 2.2763740161 -1.8230787408 0 -0.9107349132 0.7104558447 -2.0632743099 0 3.3584367636 0.044412301 0.6299084016 0 1.8266077395 -0.2430548815 0.6275980328 0 0.4017519136 -0.955547112 1.3918067572 0 -1.1822565987 1.2272335923 0.8568699411 0 1.3143164456 2.8037067714 0.7015889854 0 2.1959016435 0.7243742962 -2.5001104301 0 0.7858639845 3.1808811154 -1.9343792311 0 -3.378773496 -0.158962233 1.7782768695 0 -0.2279304463 -0.5518882354 -2.5977712511 0 -1.2532760584 1.5895110061 -1.6496039432 0 2.5262833984 0.3212464955 0.2270690601