Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 9Agua-BF3 CONF308 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6499,-1.5116,.6232;-.0699,-1.8772,1.761;1.876,-2.1551,.5806;-.1107,-1.8317,-.5126;.9082,-.043,.6897;.0998,.5713,.5141;1.7573,.3342,.1849;-1.6248,-.8403,3.0318;1.0355,1.7904,-2.6345;-1.761,1.3375,3.0613;2.8692,.8978,-.4779;2.5415,1.0825,-1.4098;-1.0621,1.4867,.2988;-1.8411,.8945,.2082;3.5315,.203,-.5685;-1.1695,1.8962,1.1966;1.8726,1.3231,-2.8477;1.6033,.405,-3.0546;-2.4288,-.3165,3.1162;-2.8118,-.3484,2.223;-1.3691,2.2157,2.8601;-.4741,2.164,3.2111;-3.1743,-.2697,.3531;-4.0305,.0062,.0089;-2.9572,-1.0787,-.1231;-.4525,2.6314,-2.1804;-.685,2.2937,-1.2956;-.1828,3.5423,-2.0275;1.1666,-1.3387,-3.2189;2.0032,-1.783,-3.0444;.6506,-1.4922,-2.4182; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212143/Gau-1015.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212143/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF308 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 10 11 11 12 13 13 13 14 16 17 18 19 20 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 19 21 12 15 17 14 16 27 23 21 18 29 20 23 22 24 25 27 28 30 31 1.395 1.3854 1.404 1.4926 1.0304 1.0574 1.4947 1.4117 0.9632 0.9821 1.7685 1.7846 0.9825 1.005 0.9641 1.604 0.9827 0.9926 1.8263 1.7759 1.7057 0.9788 1.8051 0.9724 1.9064 0.9628 0.9632 0.9635 0.9752 0.9622 0.9632 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 10 10 10 16 14 14 14 20 20 24 9 9 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 27 16 27 27 12 18 18 10 20 20 16 22 22 20 24 25 24 25 25 27 28 28 30 31 31 111.0974 108.6964 108.1084 110.4071 107.7714 110.7402 116.3035 117.9495 109.6315 104.5932 107.3063 105.622 105.0953 101.9201 103.6404 104.2529 110.4546 129.023 103.4245 104.9314 99.4114 100.8897 103.3225 98.5998 94.5229 104.3667 103.6909 87.9537 116.771 109.9342 122.0996 114.0324 105.3219 105.5979 104.783 104.503 102.6486 101.9755 103.9276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 19 11 13 13 17 19 13 5 5 17 19 11 13 13 17 19 13 6 7 9 10 12 14 16 18 20 27 6 7 9 10 12 14 16 18 20 27 13 11 26 21 17 23 21 29 23 26 13 11 26 21 17 23 21 29 23 26 8 26 1 1 4 1 2 5 1 11 8 26 1 1 4 1 2 5 1 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.368 178.4438 172.1899 174.7706 174.9677 167.0508 173.423 169.5755 176.7612 178.2477 177.9357 178.2258 173.004 177.3945 170.4925 184.1347 183.2486 187.7553 174.7851 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 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 27 27 6 6 6 16 16 16 27 27 27 6 6 14 14 16 16 12 12 18 18 9 9 12 12 8 8 20 20 8 8 8 10 10 10 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 29 29 21 21 21 21 23 23 23 23 23 23 6 7 6 7 6 7 12 15 12 15 14 16 27 14 16 27 9 18 9 18 10 22 10 22 10 22 20 24 25 20 24 25 20 24 25 9 28 9 28 9 28 27 28 27 28 30 31 30 31 16 22 16 22 14 24 25 14 24 25 -73.1318 153.5123 166.7026 33.3467 45.8452 -87.5107 87.3102 -24.9494 -49.0498 -161.3094 4.4446 112.8407 -111.8543 142.2497 -109.3543 25.9507 49.5944 -57.6736 161.7536 54.4855 -74.4254 30.3104 32.1416 136.8774 166.7924 -88.4718 72.4379 -163.732 -41.1052 -31.9229 91.9072 -145.466 -175.3476 -51.5175 71.1092 3.0815 -107.1759 -107.9858 141.7569 120.8283 10.5709 -29.9994 79.6957 73.3715 -176.9333 -156.7204 -50.1211 -51.3691 55.2302 73.5576 -30.0844 -31.0186 -134.6606 -74.5476 166.7378 34.5837 26.9105 -91.8041 136.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1062.6515287395 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= 1.12D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 71 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00137 0.00167 0.00209 0.00295 0.00297 0.00412 0.00486 0.00565 0.00682 0.00923 0.01041 0.01201 0.01237 0.01458 0.01491 0.01696 0.01909 0.02117 0.02192 0.02528 0.02892 0.03112 0.03264 0.03668 0.03877 0.04094 0.04506 0.04647 0.04873 0.05068 0.05236 0.05433 0.05552 0.05734 0.05971 0.06171 0.06345 0.06522 0.06727 0.06950 0.07285 0.07397 0.07435 0.07971 0.08023 0.08488 0.08769 0.08955 0.09236 0.09992 0.10284 0.11329 0.11945 0.12556 0.12946 0.14102 0.14775 0.16321 0.20741 0.21905 0.25263 0.27385 0.30670 0.37420 0.39386 0.41024 0.44430 0.45578 0.47092 0.47369 0.48661 0.49712 0.50486 0.51745 0.52053 0.52685 0.54584 0.54802 0.54976 0.55022 0.55135 0.55220 0.56922 0.58470 0.69850 1.42612 -4.23630691e-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 2.65877 2.63021 2.68881 2.81308 1.94499 1.95417 2.87417 2.83549 1.83332 1.85607 3.41663 3.41048 1.86031 1.88196 1.82575 3.19678 1.85825 1.86588 3.39889 3.37722 3.34490 1.85317 3.42842 1.84451 3.55657 1.82432 1.82502 1.82965 1.85361 1.82403 1.82461 1.83384 1.94221 1.89625 1.89192 1.91786 1.88993 1.92567 2.01857 2.00955 1.90912 1.81892 1.91510 1.84967 1.80890 1.85664 1.86771 1.82877 1.91535 2.15700 1.77447 1.83852 1.75528 1.75504 1.80037 1.74498 1.60195 1.83558 1.91982 1.48891 2.16170 1.78703 2.29038 1.80794 1.85136 1.75561 1.91184 1.83355 1.92607 1.84989 1.83096 3.13939 3.10178 3.06393 3.00915 3.05229 2.93249 2.96726 3.06142 2.86865 3.05384 3.15550 3.11733 3.10079 2.96712 3.03709 3.04691 3.28954 3.20461 3.22466 3.01786 -1.22575 2.80235 2.94826 0.69318 0.84869 -1.40639 1.64896 -0.32995 -0.66003 -2.63895 -0.35023 1.57220 -2.37179 1.94707 -2.41369 -0.07449 1.03254 -0.84263 3.04020 1.16504 -1.20261 0.63289 0.65138 2.48688 2.84344 -1.60424 1.41842 -2.45788 -0.37171 -0.47529 1.93160 -2.26542 -2.89750 -0.49062 1.59555 0.63168 -1.33669 -1.29239 3.02244 2.80719 0.83882 -0.94791 0.96348 0.85783 2.76922 2.92407 -1.40362 -1.53742 0.41808 1.17748 -0.72856 -0.64710 -2.55314 -1.33693 2.64595 0.42912 0.42794 -1.87236 2.19399 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00037 -0.00035 0.00049 0.00030 -0.00066 0.00005 0.00241 -0.00085 -0.00013 -0.00014 0.00258 0.00256 -0.00018 -0.00041 -0.00001 0.00252 0.00003 -0.00015 -0.00025 -0.00191 0.00129 0.00002 -0.00076 -0.00003 0.00156 0.00002 -0.00013 0.00019 0.00004 0.00006 0.00002 -0.00011 0.00020 -0.00002 0.00020 -0.00004 -0.00003 -0.00031 0.00117 0.00103 0.00000 0.00085 0.00024 0.00019 -0.00253 -0.00151 0.00370 -0.00015 -0.00249 0.00208 0.00214 0.00060 -0.00465 -0.00147 0.00016 -0.00084 0.00178 -0.00028 -0.00039 0.00342 0.00107 -0.00763 0.00230 -0.00312 0.00107 -0.00071 -0.00411 -0.00046 -0.00302 0.00347 -0.00022 0.00138 -0.00033 0.00256 -0.00014 -0.00098 -0.00475 -0.00035 -0.00057 0.00016 0.00045 -0.00103 -0.00125 -0.00196 0.00221 0.00138 0.00076 0.00111 0.00170 0.00194 0.00065 -0.00142 -0.00363 -0.00175 -0.00396 -0.00150 -0.00371 0.00259 0.00158 -0.00039 -0.00140 0.00094 -0.00054 0.00327 0.00376 0.00228 0.00609 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0.00102 0.00496 0.00023 0.00063 -0.00043 -0.00041 0.00107 0.00130 0.00165 -0.00207 -0.00173 -0.00074 -0.00119 -0.00153 -0.00183 -0.00053 0.00148 0.00361 0.00180 0.00393 0.00156 0.00369 -0.00297 -0.00188 -0.00004 0.00105 -0.00082 0.00063 -0.00343 -0.00360 -0.00215 -0.00621 0.00399 0.00405 0.00338 0.00344 -0.00237 -0.00267 0.00090 0.00060 0.00504 0.00473 -0.00025 -0.00905 -0.00222 -0.00320 -0.01200 -0.00518 -0.00122 -0.01002 -0.00320 0.00858 0.00354 0.00650 0.00146 0.00470 -0.00034 -0.00722 -0.00531 -0.00353 -0.00161 -0.01063 -0.01031 -0.01150 -0.01118 -0.00294 -0.00255 -0.00310 -0.00270 0.00302 0.01099 0.01008 0.00461 0.01258 0.01167 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00019 -0.00009 -0.00001 -0.00001 0.00003 0.00016 -0.00002 -0.00002 -0.00000 0.00003 0.00002 -0.00000 -0.00014 -0.00024 0.00004 0.00002 -0.00031 -0.00000 0.00005 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00003 -0.00004 0.00003 0.00006 -0.00003 -0.00019 0.00002 -0.00003 -0.00011 -0.00053 0.00002 0.00047 0.00016 -0.00023 0.00006 0.00011 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00019 -0.00004 0.00016 -0.00046 0.00019 0.00009 0.00015 0.00023 -0.00003 0.00042 0.00006 -0.00004 0.00000 0.00018 -0.00001 0.00012 0.00004 0.00022 -0.00011 0.00006 -0.00027 0.00005 0.00004 0.00005 -0.00031 0.00014 -0.00034 0.00001 -0.00007 0.00017 0.00011 0.00012 0.00006 -0.00002 0.00005 -0.00003 0.00007 -0.00001 -0.00038 -0.00030 -0.00043 -0.00035 0.00011 0.00008 -0.00017 0.00016 0.00013 -0.00012 0.00007 0.00005 -0.00012 -0.00014 -0.00028 -0.00032 -0.00034 -0.00038 0.00062 0.00058 0.00002 -0.00048 -0.00018 0.00011 -0.00039 -0.00009 -0.00042 -0.00092 -0.00062 0.00063 0.00032 0.00069 0.00038 -0.00000 -0.00031 -0.00063 -0.00056 -0.00059 -0.00051 0.00053 0.00067 0.00034 0.00049 0.00007 0.00008 0.00006 0.00006 -0.00006 0.00013 0.00009 -0.00011 0.00009 0.00005 2.65874 2.63019 2.68881 2.81310 1.94494 1.95420 2.87436 2.83540 1.83331 1.85606 3.41667 3.41064 1.86030 1.88194 1.82575 3.19681 1.85827 1.86587 3.39875 3.37697 3.34494 1.85318 3.42811 1.84450 3.55661 1.82432 1.82502 1.82963 1.85362 1.82403 1.82461 1.83384 1.94223 1.89627 1.89192 1.91786 1.88993 1.92564 2.01853 2.00958 1.90917 1.81889 1.91491 1.84969 1.80887 1.85653 1.86717 1.82879 1.91582 2.15716 1.77424 1.83858 1.75538 1.75503 1.80037 1.74499 1.60193 1.83556 1.91979 1.48909 2.16167 1.78718 2.28992 1.80813 1.85145 1.75576 1.91207 1.83352 1.92649 1.84994 1.83092 3.13939 3.10196 3.06392 3.00927 3.05233 2.93271 2.96715 3.06148 2.86838 3.05389 3.15553 3.11738 3.10048 2.96726 3.03675 3.04692 3.28946 3.20478 3.22477 3.01798 -1.22569 2.80234 2.94831 0.69315 0.84876 -1.40640 1.64859 -0.33025 -0.66046 -2.63930 -0.35011 1.57228 -2.37196 1.94724 -2.41356 -0.07461 1.03260 -0.84258 3.04009 1.16490 -1.20289 0.63257 0.65104 2.48650 2.84406 -1.60367 1.41844 -2.45836 -0.37189 -0.47518 1.93121 -2.26551 -2.89793 -0.49154 1.59492 0.63230 -1.33637 -1.29170 3.02282 2.80718 0.83851 -0.94854 0.96293 0.85724 2.76871 2.92460 -1.40294 -1.53707 0.41857 1.17756 -0.72848 -0.64704 -2.55308 -1.33699 2.64608 0.42921 0.42783 -1.87228 2.19404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001633 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.980677e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 10 11 11 12 13 13 13 14 16 17 18 19 20 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 19 21 12 15 17 14 16 27 23 21 18 29 20 23 22 24 25 27 28 30 31 1.407 1.3918 1.4229 1.4886 1.0292 1.0341 1.5209 1.5005 0.9702 0.9822 1.808 1.8047 0.9844 0.9959 0.9661 1.6917 0.9833 0.9874 1.7986 1.7871 1.77 0.9807 1.8142 0.9761 1.8821 0.9654 0.9658 0.9682 0.9809 0.9652 0.9655 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 10 10 10 16 14 14 14 20 20 24 9 9 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 27 16 27 27 12 18 18 10 20 20 16 22 22 20 24 25 24 25 25 27 28 28 30 31 31 111.2806 108.6471 108.3992 109.8852 108.2852 110.333 115.6555 115.1388 109.3843 104.2166 109.7272 105.9781 103.6423 106.3778 107.0116 104.781 109.7417 123.5869 101.6698 105.3394 100.57 100.5566 103.1537 99.9801 91.7851 105.1708 109.9975 85.308 123.8565 102.3891 131.2291 103.5871 106.0752 100.5891 109.5402 105.0547 110.356 105.9906 104.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 19 11 13 13 17 19 13 5 5 17 19 11 13 13 17 19 6 7 9 10 12 14 16 18 20 27 6 7 9 10 12 14 16 18 20 13 11 26 21 17 23 21 29 23 26 13 11 26 21 17 23 21 29 23 8 26 1 1 4 1 2 5 1 11 8 26 1 1 4 1 2 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7189 175.5503 172.4116 174.8833 168.0195 170.0113 175.4063 164.3617 174.9723 180.7967 178.6099 177.6622 170.0035 174.0122 174.575 188.4765 183.6104 184.7595 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 27 27 6 6 6 16 16 16 27 27 27 6 6 14 14 16 16 12 12 18 18 9 9 12 12 8 8 20 20 8 8 8 10 10 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 29 29 21 21 21 21 23 23 23 23 23 6 7 6 7 6 7 12 15 12 15 14 16 27 14 16 27 9 18 9 18 10 22 10 22 10 22 20 24 25 20 24 25 20 24 25 9 28 9 28 9 28 27 28 27 28 30 31 30 31 16 22 16 22 14 24 25 14 24 -70.2305 160.5629 168.9227 39.7162 48.6262 -80.5804 94.4787 -18.9049 -37.8168 -151.2004 -20.0665 90.0804 -135.8935 111.559 -138.2941 -4.268 59.16 -48.279 174.1909 66.7519 -68.9044 36.262 37.3215 142.488 162.9171 -91.9164 81.2694 -140.8264 -21.2977 -27.2318 110.6724 -129.7989 -166.0147 -28.1106 91.4182 36.1923 -76.5865 -74.0482 173.1729 160.8399 48.061 -54.3114 55.2035 49.1498 158.6647 167.5369 -80.4213 -88.0876 23.9542 67.4648 -41.7434 -37.0759 -146.2841 -76.6005 151.6018 24.5867 24.5193 -107.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0318139703 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6499,-1.5116,.6232;-.0699,-1.8772,1.761;1.876,-2.1551,.5807;-.1107,-1.8317,-.5126;.9082,-.043,.6898;.0998,.5713,.5141;1.7574,.3342,.1849;-1.6249,-.8403,3.0318;1.0355,1.7904,-2.6345;-1.761,1.3375,3.0613;2.8692,.8978,-.4779;2.5415,1.0825,-1.4098;-1.0621,1.4867,.2988;-1.8411,.8945,.2082;3.5315,.203,-.5685;-1.1695,1.8962,1.1966;1.8726,1.3231,-2.8477;1.6033,.405,-3.0546;-2.4288,-.3165,3.1162;-2.8118,-.3484,2.223;-1.3691,2.2157,2.8601;-.474,2.164,3.2111;-3.1743,-.2697,.3531;-4.0305,.0062,.0089;-2.9572,-1.0787,-.1231;-.4525,2.6314,-2.1804;-.685,2.2937,-1.2956;-.1828,3.5422,-2.0275;1.1666,-1.3387,-3.219;2.0032,-1.783,-3.0444;.6506,-1.4922,-2.4182; 0.000000 1.395036 0.000000 1.385404 2.292778 0.000000 1.403951 2.274390 2.290600 0.000000 1.492640 2.338485 2.325867 2.383964 0.000000 2.157062 2.752926 3.254660 2.621549 1.030444 0.000000 2.196753 3.273098 2.523415 2.944031 1.057445 1.706509 0.000000 3.380271 2.260138 4.471359 3.979728 3.540812 3.362402 4.574238 0.000000 4.654516 5.830352 5.158537 4.351513 3.798402 3.503583 3.254254 6.790031 0.000000 4.457980 3.858112 5.619579 5.053675 3.828115 3.246174 4.653887 2.182241 6.361344 0.000000 3.455833 4.620700 3.380397 4.041136 2.468541 2.959764 1.411732 5.961118 2.968123 5.844407 0.000000 3.800112 5.062891 3.858372 4.041247 2.888326 3.150353 1.928172 6.386187 2.066115 6.210207 1.004961 0.000000 3.467800 3.799727 4.687701 3.546108 2.524845 1.494712 3.048020 3.633232 3.618911 2.853364 4.050308 4.008586 0.000000 3.488042 3.637374 4.822422 3.308449 2.944405 1.991211 3.641885 3.320930 4.142304 2.888323 4.759984 4.675540 0.982702 0.000000 3.558624 4.766912 3.101931 4.172375 2.919798 3.617233 1.931939 6.374832 3.608016 6.517085 0.964150 1.568878 4.847801 5.472318 0.000000 3.905358 3.970657 5.105654 4.235474 2.886913 1.957614 3.468399 3.326175 4.421575 2.034433 4.484605 4.607279 0.992577 1.559233 5.299234 0.000000 4.645207 5.937582 4.883817 4.397591 3.912764 3.874220 3.191826 7.175006 0.982083 6.936763 2.605779 1.604025 4.305784 4.828454 3.033373 5.093037 0.000000 4.255454 5.585482 4.454640 3.795049 3.834558 3.876000 3.243910 7.001115 1.554997 7.042094 2.912836 2.011101 4.418079 4.769619 3.152694 5.290009 0.978847 0.000000 4.137764 3.136365 5.323594 4.564766 4.134984 3.735343 5.151676 0.963189 7.036371 1.784645 6.516154 6.866268 3.613416 3.204370 7.026506 3.188525 7.533793 7.406512 0.000000 3.986856 3.173100 5.285505 4.120555 4.035147 3.499031 5.049421 1.518174 6.555225 2.156251 6.412542 6.625867 3.182956 2.558548 6.952217 2.964580 7.102735 6.921907 0.972363 0.000000 4.792995 4.432623 5.901784 5.416668 3.872788 3.219591 4.524549 3.071478 6.012789 0.982476 5.553571 5.899935 2.680690 3.000172 6.310482 1.705684 6.624542 6.862746 2.756980 3.010366 0.000000 4.633556 4.312439 5.576427 5.473840 3.624700 3.184312 4.181500 3.222086 6.048865 1.536739 5.137015 5.622789 3.047263 3.535172 5.845941 2.147933 6.551538 6.831370 3.159573 3.571194 0.962760 0.000000 4.029840 3.768791 5.395572 3.546076 4.102656 3.384171 4.971339 3.146741 5.558056 3.451827 6.211035 6.132416 2.747562 1.775873 6.785304 3.069480 6.184890 5.906979 2.862301 1.906360 3.965059 4.624111 0.000000 4.958557 4.722697 6.315485 4.360577 4.985700 4.199246 5.799829 3.954972 5.986270 4.029930 6.974055 6.809000 3.329749 2.371140 7.586571 3.628758 6.688854 6.425211 3.510691 2.552126 4.482737 5.249614 0.963172 0.000000 3.708824 3.538942 5.001379 2.970035 4.083471 3.531732 4.931322 3.432996 5.520873 4.172431 6.162663 6.046621 3.217162 2.291005 6.629016 3.713075 6.043038 5.620718 3.369426 2.461404 4.719626 5.272324 0.963472 1.531799 0.000000 5.122506 6.000696 5.996348 4.776755 4.152319 3.436464 3.969271 6.371345 1.768516 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4.873319 0.000000 4.677491 5.325336 5.696222 4.625426 3.524489 2.673758 3.500362 5.271827 2.209710 4.516893 3.922838 3.473451 1.798617 2.323108 4.809143 2.484917 3.098967 3.296197 5.293274 4.778214 4.158895 4.591005 3.907751 4.282611 4.175190 0.980889 0.000000 5.794795 6.541631 6.611179 5.886526 4.472301 3.811793 4.168733 6.672702 2.316883 5.774604 4.103007 3.626528 3.217790 3.858379 5.024182 3.741527 3.234419 3.822705 6.737493 6.287165 5.247378 5.525981 5.440849 5.763957 5.662032 0.965233 1.544558 0.000000 3.938411 5.065877 4.455942 2.852496 4.042494 3.945485 3.848380 5.593249 3.213907 6.451983 4.060672 3.431128 4.259421 3.828829 4.158708 5.183846 2.791595 1.814244 5.906992 5.163567 6.754989 7.220393 3.622088 3.725854 2.957443 4.460413 4.280451 5.244551 0.000000 4.405713 5.583562 4.665531 3.314780 4.670977 4.729104 4.386940 6.272250 3.868838 7.306684 4.418478 3.819633 5.183034 4.766468 4.313486 6.100619 3.252488 2.332904 6.647505 5.931557 7.647891 8.077774 4.442160 4.504212 3.692264 5.290577 5.178561 6.035500 0.965544 0.000000 3.016721 4.128453 3.579971 1.889809 3.320470 3.332822 3.273295 4.769179 3.527078 5.817952 3.769543 3.354308 3.869106 3.444208 3.846542 4.725414 3.172476 2.281058 5.176680 4.516047 6.194685 6.599660 3.216120 3.537767 2.419996 4.627053 4.259014 5.357153 0.970428 1.534947 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4513,-1.8002,-.3533;1.8488,-1.8458,-.5103;-.1432,-2.9865,-.7735;.155,-1.5699,1.0191;-.0795,-.6897,-1.1905;.1461,.2605,-.8656;-1.0888,-.7473,-1.4081;3.0774,-.5821,.2517;-2.956,1.662,-.0193;3.3144,1.4103,-.6504;-2.5515,-.7638,-1.7425;-2.97,-.1986,-1.0374;.4741,1.659,-.3656;.6946,1.5205,.5826;-2.9053,-1.6537,-1.6148;1.3295,1.9124,-.7887;-3.4699,.8518,.1908;-3.0189,.4518,.9643;3.5147,.183,.6575;2.8505,.5058,1.2956;3.0168,2.0959,-1.2911;3.1467,1.7009,-2.1624;1.2344,.908,2.1724;1.0589,1.3564,3.0096;.7865,.0514,2.228;-1.9136,3.0618,-.4916;-1.0312,2.6336,-.5034;-2.0893,3.2996,-1.4104;-2.1319,-.4245,2.2821;-2.6895,-1.1165,2.6597;-1.4061,-.8988,1.8462; 0.4986715 0.3853945 0.3108668 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= 407 407 407 407 407 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= 1.19D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 4.03057613e-01 1.13165761e+00 6.12577114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000068333 0.008836752 0.000588603 -0.005518601 -0.002023242 0.008188917 0.008420331 -0.004517955 -0.000603221 -0.003353581 -0.000082130 -0.008616271 0.000229203 0.000919905 0.000175436 0.001618639 -0.002361242 0.000062999 -0.003671615 -0.002737241 0.001738495 0.004398995 -0.003189223 -0.000477194 -0.001665428 0.001119937 -0.000154034 -0.001080955 -0.001781695 0.000501643 0.002543216 0.002122261 -0.000614911 0.000629835 0.000265698 0.000674252 -0.001598556 0.002031041 -0.000974338 -0.000744363 -0.000372186 0.000236686 0.002245776 -0.001360888 0.000121406 0.000148556 -0.000209294 -0.001968277 0.001503626 0.001300836 -0.001885387 -0.000753701 -0.001899527 -0.000981469 -0.001897352 0.001587868 0.002565870 -0.001551230 0.000115690 -0.004059101 -0.001471564 0.002639371 0.000431623 0.002927715 0.000923264 0.001611465 0.001607782 0.000985584 0.002476254 -0.002843321 0.001106459 -0.000917989 0.001107283 -0.002894228 -0.001348439 0.000102464 -0.000974697 -0.002809265 -0.001262666 -0.001915879 0.004206443 0.000553230 0.003715070 -0.000219331 -0.000340441 0.001442433 -0.002723565 0.002673412 -0.001785039 -0.000340293 -0.002888355 -0.001007704 0.005112996 0.008836752 0.002661187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03840090839 -1013.03851045304 -0.000109544649 -1013.03851055546 -0.000000102425 -1013.03851177600 -0.000001220532 -1013.03851179069 -0.000000014691 -1013.03851179174 -0.000000001050 -1013.03851179204 -0.000000000306 -1013.03851179 7 1.009726580358e+03 -4.555752594141e+03 1.454939648823e+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) PT63449.900S Fri Sep 30 01:24:31 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.026386 -0.445488 -0.437691 -0.437374 -1.007135 0.613300 0.620985 0.303848 0.424286 0.391085 -0.761943 0.467271 -0.913948 0.447799 0.319899 0.456684 -0.801209 0.383537 -0.637619 0.363888 -0.701623 0.306921 -0.664123 0.346865 0.322228 -0.733145 0.419814 0.312913 -0.597233 0.296094 0.314725 -0.00000 -24.65953 -24.65645 -24.65229 -19.16550 -19.14475 -19.13512 -19.13424 -19.13296 -19.12570 -19.12413 -19.12297 -19.11423 -6.87543 -1.21342 -1.16980 -1.16863 -1.06641 -1.03660 -1.02591 -1.02371 -1.01998 -1.01656 -1.00976 -1.00279 -0.99532 -0.59969 -0.58446 -0.55891 -0.54888 -0.54229 -0.54089 -0.53579 -0.53136 -0.53110 -0.52733 -0.52549 -0.51262 -0.50392 -0.45017 -0.43530 -0.43337 -0.42963 -0.42723 -0.41452 -0.40796 -0.40557 -0.40278 -0.39876 -0.39666 -0.38433 -0.38229 -0.37759 -0.37196 -0.34269 -0.33930 -0.33485 -0.32997 -0.32560 -0.32323 -0.32015 -0.31620 -0.00760 0.01803 0.02347 0.02653 0.05381 0.06268 0.07129 0.07346 0.08666 0.10453 0.10756 0.12035 0.12220 0.12744 0.13038 0.13181 0.14152 0.14911 0.15365 0.15758 0.15947 0.16558 0.17018 0.17511 0.17965 0.18675 0.19452 0.19817 0.20528 0.20638 0.21164 0.21434 0.22653 0.23008 0.23376 0.23607 0.23799 0.24451 0.25596 0.25697 0.26506 0.26788 0.27203 0.27260 0.27468 0.28013 0.28436 0.28662 0.29200 0.29773 0.30096 0.30550 0.31104 0.31854 0.32681 0.32819 0.34079 0.35200 0.35737 0.37594 0.38025 0.39109 0.39819 0.41401 0.42249 0.43226 0.43572 0.44898 0.45859 0.47845 0.48927 0.50093 0.50569 0.51295 0.52774 0.53705 0.55437 0.55589 0.56236 0.56962 0.57933 0.58149 0.58730 0.59495 0.59908 0.61343 0.62019 0.62999 0.64526 0.65577 0.67238 0.68514 0.71169 0.72574 0.72709 0.77658 0.94224 0.94756 0.95632 0.96228 0.97413 0.98240 0.98378 0.99667 1.00241 1.01768 1.03190 1.03455 1.04000 1.04652 1.05311 1.05966 1.06847 1.07314 1.08228 1.08941 1.09884 1.10123 1.11510 1.12498 1.13319 1.13915 1.15828 1.18999 1.20302 1.23250 1.24300 1.25561 1.27166 1.27451 1.28043 1.29307 1.30117 1.31077 1.31470 1.32444 1.33334 1.34590 1.35405 1.35577 1.35814 1.36214 1.38314 1.39426 1.39812 1.40165 1.41353 1.42411 1.43817 1.44057 1.44304 1.45960 1.46429 1.47983 1.48580 1.49480 1.51920 1.53115 1.54026 1.55724 1.55780 1.58083 1.59841 1.60619 1.60840 1.62581 1.63418 1.64006 1.66868 1.67744 1.68388 1.71699 1.73052 1.73348 1.74676 1.76828 1.80377 1.81716 1.84251 1.84873 1.91451 1.99077 2.00915 2.01471 2.02192 2.03225 2.03490 2.04212 2.08227 2.14002 2.18046 2.19308 2.21194 2.22793 2.26698 2.27784 2.30106 2.31977 2.33835 2.35909 2.37785 2.38817 2.39221 2.42190 2.45713 2.49270 2.55151 2.56618 2.60123 2.61965 2.63608 2.66378 2.69840 2.71491 2.72190 2.72822 2.74695 2.76325 2.77551 2.82932 2.85327 2.86938 2.89566 2.93205 3.07392 3.07672 3.08583 3.09412 3.10146 3.10932 3.12548 3.13158 3.13690 3.13934 3.14926 3.15371 3.17184 3.17290 3.18267 3.20328 3.23029 3.26681 3.29893 3.30549 3.31217 3.32291 3.32487 3.34324 3.35171 3.37031 3.46570 3.61781 3.68683 3.70226 3.71392 3.71775 3.72701 3.73078 3.73944 3.77296 3.79465 3.79587 3.81952 3.82882 3.83058 3.83548 3.87634 3.89495 3.90581 3.90939 3.91454 3.91995 3.93837 3.94159 3.94782 3.95060 3.96661 3.97995 4.08080 4.23474 4.24722 4.38218 4.64525 4.65397 4.98065 5.00950 5.01699 5.02426 5.02509 5.03161 5.04384 5.08059 5.12590 5.36695 5.37334 5.38093 5.40194 5.42611 5.45530 5.46867 5.48930 5.56650 5.62430 5.63986 5.65836 5.66860 5.67152 5.67439 5.72265 5.73587 5.79555 6.31584 6.32316 6.35101 6.40272 6.42292 6.44182 6.48526 6.63700 6.66419 14.55169 49.87396 49.88615 49.89144 49.90487 49.90763 49.92556 49.93536 49.95948 49.98159 66.82873 66.84066 66.85757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.018735 -0.431485 -0.418782 -0.421969 -0.964830 0.619503 0.612292 0.307910 0.408828 0.393184 -0.768329 0.445328 -0.885691 0.424308 0.326910 0.462502 -0.787766 0.391049 -0.658647 0.352764 -0.722851 0.314173 -0.674086 0.367832 0.312578 -0.724074 0.408852 0.309452 -0.669484 0.324182 0.327612 -0.00000 -8.15361860e-01 3.32037837e-01 7.86008752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0724 0.8440 1.9978 2.9998 -105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653 -15.1943 -8.7375 23.9318 13.0655 -2.5327 -7.9653 -30.7395 -8.1768 37.2123 -32.0193 -63.8418 -19.1455 13.0066 19.1182 2.9919 24.9746 -2796.6848 -1691.5644 -692.1451 100.6752 -113.6571 2.8276 -60.7759 -52.5828 -24.6452 -658.3078 -438.5339 -298.6191 -42.7493 78.3456 51.8816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0385118 5.337E-9 1.232E-5 2.4327059,3.701465,-6.134171,5.0746114,5.6999212,17.009062 C01 [X(B1F3H18O9)] -0.2167858 -0.0500026 -1.1590416 0.000003719 0.000010442 0.000012352 0.000012019 0.000012958 0.000000543 -0.000001528 0.000017325 0.000014284 0.000013923 -0.000000269 0.000012189 -0.000002815 -0.000000474 0.000010444 -0.000014618 0.000015127 0.000006570 0.000022612 0.000013456 -0.000008194 -0.000006568 0.000004578 0.000001251 0.000011224 -0.000016826 -0.000017665 -0.000003920 0.000026388 -0.000003815 -0.000009584 0.000006274 -0.000013642 0.000012577 -0.000001509 0.000017491 -0.000021091 -0.000005040 -0.000013096 0.000003674 0.000005218 -0.000007845 -0.000004633 0.000010780 0.000016545 -0.000000432 0.000000487 -0.000008640 -0.000024343 -0.000001231 0.000001322 0.000009596 -0.000010436 0.000000553 0.000002739 0.000003453 0.000001522 -0.000007218 -0.000006395 -0.000005612 -0.000011497 -0.000000112 -0.000012563 -0.000015420 0.000009349 -0.000013750 0.000020823 -0.000040297 -0.000014799 -0.000000369 -0.000006621 0.000013185 -0.000005002 0.000012280 0.000015549 -0.000005631 -0.000012202 -0.000023345 -0.000007021 -0.000008135 0.000002151 -0.000010175 -0.000004889 -0.000014158 0.000022731 0.000001109 0.000010216 0.000008706 -0.000017205 0.000024063 0.000007522 -0.000017583 -0.000003106 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9291,-1.2792,1.0994;.2636,-1.4099,2.3321;2.1453,-1.956,1.1076;.0924,-1.8,.0731;1.2,.1653,.8626;.375,.7457,.658;1.9409,.3654,.1694;-1.5717,-.9369,2.6405;.8637,1.8407,-2.6383;-2.1456,1.1751,2.8644;2.9923,.7215,-.8401;2.4837,.8579,-1.6853;-.8509,1.5886,.342;-1.5167,.928,.0467;3.5666,-.0399,-.9952;-1.1915,1.9201,1.2075;1.4344,1.1209,-2.9859;.8852,.3097,-2.9409;-2.4735,-.5809,2.6071;-2.6756,-.5771,1.6522;-1.9155,2.1306,2.8089;-1.2237,2.2626,3.4692;-2.5342,-.5162,-.2236;-3.2056,-.5796,-.9149;-1.8773,-1.1985,-.4244;-.1392,3.1242,-1.8536;-.4108,2.6633,-1.0315;.4314,3.8453,-1.56;-.0176,-1.2489,-2.7234;.409,-1.9566,-3.2228;.0968,-1.4964,-1.7921; Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 9Agua-BF3 CONF308 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9291,-1.2792,1.0994;.2636,-1.4099,2.3321;2.1453,-1.956,1.1076;.0924,-1.8,.0731;1.2,.1653,.8626;.375,.7457,.658;1.9409,.3654,.1694;-1.5717,-.9369,2.6405;.8637,1.8407,-2.6383;-2.1456,1.1751,2.8644;2.9923,.7215,-.8401;2.4837,.8579,-1.6853;-.8509,1.5886,.342;-1.5167,.928,.0467;3.5666,-.0399,-.9952;-1.1915,1.9201,1.2075;1.4344,1.1209,-2.9859;.8852,.3097,-2.9409;-2.4735,-.5809,2.6071;-2.6756,-.5771,1.6522;-1.9155,2.1306,2.8089;-1.2237,2.2626,3.4692;-2.5342,-.5162,-.2236;-3.2056,-.5796,-.9149;-1.8773,-1.1985,-.4244;-.1392,3.1242,-1.8536;-.4108,2.6633,-1.0315;.4314,3.8453,-1.5599;-.0176,-1.2489,-2.7234;.409,-1.9566,-3.2228;.0968,-1.4964,-1.7921; Optimization 9Agua-BF3 CONF308 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF308/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 10 11 11 12 13 13 13 14 16 17 18 19 20 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 19 21 12 15 17 14 16 27 23 21 18 29 20 23 22 24 25 27 28 30 31 1.407 1.3918 1.4229 1.4886 1.0292 1.0341 1.5209 1.5005 0.9702 0.9822 1.808 1.8047 0.9844 0.9959 0.9661 1.6917 0.9833 0.9874 1.7986 1.7871 1.77 0.9807 1.8142 0.9761 1.8821 0.9654 0.9658 0.9682 0.9809 0.9652 0.9655 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 10 10 10 16 14 14 14 20 20 24 9 9 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 27 16 27 27 12 18 18 10 20 20 16 22 22 20 24 25 24 25 25 27 28 28 30 31 31 111.2806 108.6471 108.3992 109.8852 108.2852 110.333 115.6555 115.1388 109.3843 104.2166 109.7272 105.9781 103.6423 106.3778 107.0116 104.781 109.7417 123.5869 101.6698 105.3394 100.57 100.5566 103.1537 99.9801 91.7851 105.1708 109.9975 85.308 123.8565 102.3891 131.2291 103.5871 106.0752 100.5891 109.5402 105.0547 110.356 105.9906 104.9062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 17 19 11 13 13 17 19 13 5 5 17 19 11 13 13 17 19 13 6 7 9 10 12 14 16 18 20 27 6 7 9 10 12 14 16 18 20 27 13 11 26 21 17 23 21 29 23 26 13 11 26 21 17 23 21 29 23 26 8 26 1 1 4 1 2 5 1 11 8 26 1 1 4 1 2 5 1 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7189 175.5503 172.4116 174.8833 168.0195 170.0113 175.4063 164.3617 174.9723 180.7967 178.6099 177.6622 170.0035 174.0122 174.575 188.4765 183.6104 184.7595 172.9104 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 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 27 27 6 6 6 16 16 16 27 27 27 6 6 14 14 16 16 12 12 18 18 9 9 12 12 8 8 20 20 8 8 8 10 10 10 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 29 29 21 21 21 21 23 23 23 23 23 23 6 7 6 7 6 7 12 15 12 15 14 16 27 14 16 27 9 18 9 18 10 22 10 22 10 22 20 24 25 20 24 25 20 24 25 9 28 9 28 9 28 27 28 27 28 30 31 30 31 16 22 16 22 14 24 25 14 24 25 -70.2305 160.5629 168.9227 39.7162 48.6262 -80.5804 94.4787 -18.9049 -37.8168 -151.2004 -20.0665 90.0804 -135.8935 111.559 -138.2941 -4.268 59.16 -48.279 174.1909 66.7519 -68.9044 36.262 37.3215 142.488 162.9171 -91.9164 81.2694 -140.8264 -21.2977 -27.2318 110.6724 -129.7989 -166.0147 -28.1106 91.4182 36.1923 -76.5865 -74.0482 173.1729 160.8399 48.061 -54.3114 55.2035 49.1498 158.6647 167.5369 -80.4213 -88.0876 23.9542 67.4648 -41.7434 -37.0759 -146.2841 -76.6005 151.6018 24.5867 24.5193 -107.2784 125.7065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00077 0.00113 0.00135 0.00159 0.00173 0.00186 0.00230 0.00260 0.00351 0.00374 0.00500 0.00528 0.00547 0.00592 0.00712 0.00733 0.00749 0.00803 0.00892 0.00965 0.01038 0.01080 0.01094 0.01168 0.01212 0.01250 0.01328 0.01363 0.01377 0.01475 0.01572 0.01606 0.01611 0.01696 0.01718 0.01898 0.01959 0.02090 0.02267 0.02346 0.02522 0.02775 0.02960 0.03326 0.03754 0.04294 0.04514 0.04935 0.05406 0.05699 0.06121 0.06476 0.06732 0.07110 0.08189 0.08403 0.09683 0.10430 0.14579 0.18773 0.19307 0.21342 0.26738 0.27988 0.29503 0.33169 0.34383 0.39267 0.40367 0.42758 0.43602 0.45085 0.45542 0.45826 0.47198 0.47306 0.48917 0.50032 0.50121 0.51581 0.52339 0.52607 0.52622 0.52629 0.52660 0.76960 Angle between quadratic step and forces= 73.84 degrees. 1 2 3 0.00106081 0.00000104 0.00000000 0.00000100 0.00000031 0.00000031 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 2.65877 2.63021 2.68881 2.81308 1.94499 1.95417 2.87417 2.83549 1.83332 1.85607 3.41663 3.41048 1.86031 1.88196 1.82575 3.19678 1.85825 1.86588 3.39889 3.37722 3.34490 1.85317 3.42842 1.84451 3.55657 1.82432 1.82502 1.82965 1.85361 1.82403 1.82461 1.83384 1.94221 1.89625 1.89192 1.91786 1.88993 1.92567 2.01857 2.00955 1.90912 1.81892 1.91510 1.84967 1.80890 1.85664 1.86771 1.82877 1.91535 2.15700 1.77447 1.83852 1.75528 1.75504 1.80037 1.74498 1.60195 1.83558 1.91982 1.48891 2.16170 1.78703 2.29038 1.80794 1.85136 1.75561 1.91184 1.83355 1.92607 1.84989 1.83096 3.13939 3.10178 3.06393 3.00915 3.05229 2.93249 2.96726 3.06142 2.86865 3.05384 3.15550 3.11733 3.10079 2.96712 3.03709 3.04691 3.28954 3.20461 3.22466 3.01786 -1.22575 2.80235 2.94826 0.69318 0.84869 -1.40639 1.64896 -0.32995 -0.66003 -2.63895 -0.35023 1.57220 -2.37179 1.94707 -2.41369 -0.07449 1.03254 -0.84263 3.04020 1.16504 -1.20261 0.63289 0.65138 2.48688 2.84344 -1.60424 1.41842 -2.45788 -0.37171 -0.47529 1.93160 -2.26542 -2.89750 -0.49062 1.59555 0.63168 -1.33669 -1.29239 3.02244 2.80719 0.83882 -0.94791 0.96348 0.85783 2.76922 2.92407 -1.40362 -1.53742 0.41808 1.17748 -0.72856 -0.64710 -2.55314 -1.33693 2.64595 0.42912 0.42794 -1.87236 2.19399 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00016 0.00009 -0.00045 -0.00002 -0.00004 0.00002 0.00056 -0.00005 -0.00008 -0.00001 0.00052 -0.00005 0.00000 -0.00020 0.00034 -0.00015 -0.00001 -0.00060 0.00005 -0.00097 -0.00000 -0.00002 -0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00007 -0.00005 0.00020 0.00028 -0.00063 0.00003 0.00023 -0.00030 -0.00146 0.00003 0.00035 0.00106 -0.00075 0.00006 -0.00032 -0.00009 -0.00003 0.00009 0.00024 -0.00005 -0.00008 0.00061 0.00064 0.00008 -0.00169 0.00048 0.00018 0.00113 -0.00004 -0.00002 0.00240 0.00085 -0.00006 -0.00012 0.00051 -0.00028 -0.00003 0.00002 -0.00028 0.00009 -0.00022 0.00020 0.00030 -0.00004 0.00028 -0.00038 0.00021 -0.00029 -0.00026 0.00012 -0.00057 0.00023 -0.00018 0.00009 -0.00009 0.00008 -0.00010 0.00011 -0.00007 -0.00026 -0.00012 -0.00032 -0.00018 -0.00035 -0.00035 -0.00026 -0.00026 -0.00026 -0.00017 -0.00052 -0.00032 -0.00108 -0.00088 -0.00057 -0.00054 -0.00038 -0.00035 0.00104 0.00107 -0.00003 -0.00143 -0.00058 0.00029 -0.00111 -0.00026 -0.00153 -0.00293 -0.00208 0.00084 0.00036 0.00109 0.00061 -0.00020 -0.00067 -0.00028 0.00010 -0.00092 -0.00054 -0.00079 0.00066 -0.00175 -0.00029 0.00047 0.00046 0.00048 0.00048 -0.00030 -0.00077 -0.00020 -0.00038 -0.00085 -0.00028 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00016 0.00009 -0.00045 -0.00002 -0.00004 0.00002 0.00056 -0.00005 -0.00008 -0.00001 0.00052 -0.00005 0.00000 -0.00020 0.00034 -0.00015 -0.00001 -0.00061 0.00005 -0.00097 -0.00000 -0.00002 -0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00007 -0.00005 0.00020 0.00028 -0.00063 0.00003 0.00023 -0.00030 -0.00146 0.00003 0.00035 0.00106 -0.00075 0.00005 -0.00032 -0.00009 -0.00003 0.00009 0.00024 -0.00005 -0.00008 0.00061 0.00064 0.00008 -0.00169 0.00048 0.00017 0.00113 -0.00004 -0.00002 0.00240 0.00085 -0.00006 -0.00012 0.00051 -0.00028 -0.00003 0.00002 -0.00028 0.00009 -0.00022 0.00020 0.00030 -0.00004 0.00028 -0.00038 0.00021 -0.00029 -0.00026 0.00012 -0.00057 0.00023 -0.00018 0.00009 -0.00009 0.00008 -0.00010 0.00011 -0.00007 -0.00026 -0.00012 -0.00032 -0.00018 -0.00035 -0.00035 -0.00026 -0.00026 -0.00026 -0.00017 -0.00052 -0.00032 -0.00108 -0.00088 -0.00057 -0.00054 -0.00038 -0.00035 0.00104 0.00107 -0.00003 -0.00143 -0.00058 0.00029 -0.00111 -0.00026 -0.00153 -0.00293 -0.00208 0.00084 0.00036 0.00109 0.00061 -0.00020 -0.00067 -0.00028 0.00010 -0.00092 -0.00054 -0.00079 0.00066 -0.00175 -0.00029 0.00047 0.00046 0.00048 0.00048 -0.00030 -0.00077 -0.00020 -0.00038 -0.00085 -0.00028 2.65872 2.63022 2.68881 2.81306 1.94499 1.95433 2.87426 2.83505 1.83330 1.85603 3.41665 3.41104 1.86026 1.88188 1.82574 3.19729 1.85820 1.86588 3.39869 3.37756 3.34476 1.85316 3.42782 1.84456 3.55559 1.82432 1.82500 1.82959 1.85363 1.82403 1.82460 1.83383 1.94221 1.89625 1.89195 1.91783 1.88993 1.92569 2.01850 2.00950 1.90932 1.81920 1.91447 1.84970 1.80913 1.85634 1.86625 1.82881 1.91570 2.15805 1.77372 1.83857 1.75496 1.75495 1.80035 1.74507 1.60219 1.83552 1.91974 1.48952 2.16235 1.78711 2.28869 1.80842 1.85154 1.75674 1.91179 1.83353 1.92848 1.85074 1.83090 3.13927 3.10229 3.06365 3.00912 3.05231 2.93221 2.96735 3.06119 2.86886 3.05414 3.15546 3.11761 3.10041 2.96733 3.03680 3.04665 3.28965 3.20404 3.22489 3.01767 -1.22566 2.80226 2.94834 0.69308 0.84880 -1.40646 1.64871 -0.33007 -0.66035 -2.63912 -0.35058 1.57185 -2.37205 1.94681 -2.41395 -0.07466 1.03201 -0.84295 3.03913 1.16416 -1.20318 0.63235 0.65100 2.48653 2.84448 -1.60317 1.41839 -2.45931 -0.37229 -0.47499 1.93049 -2.26567 -2.89903 -0.49355 1.59347 0.63252 -1.33632 -1.29130 3.02304 2.80699 0.83815 -0.94820 0.96358 0.85691 2.76869 2.92328 -1.40295 -1.53917 0.41779 1.17795 -0.72810 -0.64661 -2.55266 -1.33723 2.64518 0.42892 0.42756 -1.87321 2.19371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.004137 0.001061 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.717740e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.0683439418 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) -0.0331186885 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406959 0.000000 1.391849 2.310462 0.000000 1.422856 2.298744 2.304121 0.000000 1.488618 2.348971 2.335241 2.390078 0.000000 2.145237 2.731597 3.261158 2.627324 1.029243 0.000000 2.143186 3.262244 2.512160 2.848734 1.034101 1.683811 0.000000 2.957404 1.920193 4.147803 3.178933 3.472489 3.248228 4.487794 0.000000 4.869116 5.969197 5.485393 4.604531 3.895669 3.507653 3.349642 6.442954 0.000000 4.311938 3.573512 5.594804 4.653094 4.027466 3.377306 4.961658 2.199966 6.307048 0.000000 3.467138 4.695897 3.417561 3.949888 2.533916 3.015838 1.500478 5.974521 3.002952 6.350420 0.000000 3.839069 5.119700 3.979082 3.984359 2.935847 3.154412 1.994292 6.195162 2.120984 6.498555 0.995891 0.000000 3.459250 3.767460 4.704001 3.527763 2.550127 1.520945 3.052863 3.490091 3.447542 2.865290 4.113377 3.970322 0.000000 3.458612 3.722678 4.780536 3.167370 2.937371 1.996435 3.505227 3.195075 3.702525 2.897579 4.600110 4.359853 0.983345 0.000000 3.588793 4.884419 3.180159 4.038500 3.015621 3.679178 2.040473 6.358047 3.679974 7.000150 0.966146 1.566829 4.894313 5.278505 0.000000 3.839792 3.804064 5.115474 4.095643 2.986257 2.033491 3.647795 3.218712 4.361215 2.052008 4.809780 4.796212 0.987379 1.561186 5.597570 0.000000 4.765021 6.004741 5.170089 4.437421 3.972269 3.813325 3.283798 6.702813 0.982189 6.859012 2.681679 1.691661 4.064052 4.235967 3.139513 5.011868 0.000000 4.341668 5.580987 4.807447 3.763483 3.819164 3.660950 3.285009 6.224321 1.560760 6.605786 3.003807 2.105236 3.927740 3.882977 3.331288 4.910708 0.980653 0.000000 3.786678 2.873127 5.047084 3.806757 4.134643 3.697716 5.130776 0.970152 6.671979 1.804747 6.592050 6.713356 3.531342 3.122142 7.053540 3.139615 7.032076 6.546341 0.000000 3.713836 3.129660 5.043726 3.413344 4.024316 3.470522 4.939513 1.524758 6.064683 2.195542 6.326401 6.310031 3.120317 2.487117 6.801636 2.938692 6.425530 5.878961 0.976071 0.000000 4.758270 4.184653 6.007052 5.192899 4.166210 3.433769 4.995444 3.091288 6.122094 0.984435 6.275970 6.416441 2.740943 3.038923 7.016803 1.770047 6.769161 6.649809 2.775678 3.040957 0.000000 4.774434 4.122242 5.892690 5.456250 4.131332 3.572065 4.950005 3.323351 6.468138 1.548712 6.222550 6.502846 3.220654 3.685176 6.941126 2.287747 7.073733 7.025001 3.223493 3.670632 0.965391 0.000000 3.785085 3.893280 5.073753 2.938601 3.948217 3.291380 4.577972 3.050623 4.788658 3.542157 5.696894 5.404077 2.753818 1.787146 6.167810 3.128228 5.104950 4.445041 2.832053 1.882054 4.072372 4.803712 0.000000 4.652122 4.823602 5.883619 3.652706 4.808678 4.129316 5.343648 3.929121 5.038520 4.299469 6.333456 5.918424 3.438816 2.459609 6.794109 3.848253 5.358209 4.650833 3.597252 2.621198 4.782915 5.588049 0.965757 0.000000 3.194400 3.496585 4.370603 2.118736 3.603581 3.166129 4.168514 3.091199 4.653013 4.064733 5.250916 4.983629 3.067358 2.207667 5.594972 3.585869 4.786235 4.029713 3.150716 2.309916 4.640977 5.250387 0.968207 1.545297 0.000000 5.408450 6.183894 6.308421 5.292850 4.233939 3.497139 4.003756 6.224270 1.808005 5.484953 4.075157 3.470424 2.772239 3.214391 4.947823 3.453645 2.787760 3.186403 6.250997 5.694179 5.087398 5.500064 4.652491 4.899225 4.873319 0.000000 4.677491 5.325336 5.696222 4.625426 3.524489 2.673758 3.500362 5.271827 2.209710 4.516893 3.922838 3.473451 1.798617 2.323108 4.809143 2.484917 3.098967 3.296197 5.293274 4.778214 4.158895 4.591005 3.907751 4.282611 4.175190 0.980889 0.000000 5.794795 6.541631 6.611179 5.886526 4.472301 3.811793 4.168733 6.672702 2.316883 5.774604 4.103007 3.626528 3.217790 3.858379 5.024182 3.741527 3.234419 3.822705 6.737493 6.287165 5.247378 5.525981 5.440849 5.763957 5.662032 0.965233 1.544558 0.000000 3.938411 5.065877 4.455942 2.852496 4.042494 3.945485 3.848380 5.593249 3.213907 6.451983 4.060672 3.431128 4.259421 3.828829 4.158708 5.183846 2.791595 1.814244 5.906992 5.163567 6.754989 7.220393 3.622088 3.725854 2.957443 4.460413 4.280451 5.244551 0.000000 4.405713 5.583562 4.665531 3.314780 4.670977 4.729104 4.386940 6.272250 3.868838 7.306684 4.418478 3.819633 5.183034 4.766468 4.313486 6.100619 3.252488 2.332904 6.647505 5.931557 7.647891 8.077774 4.442160 4.504212 3.692264 5.290577 5.178561 6.035500 0.965544 0.000000 3.016721 4.128453 3.579971 1.889809 3.320470 3.332822 3.273295 4.769179 3.527078 5.817952 3.769543 3.354308 3.869106 3.444208 3.846542 4.725414 3.172476 2.281058 5.176680 4.516047 6.194685 6.599660 3.216120 3.537767 2.419996 4.627053 4.259014 5.357153 0.970428 1.534947 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4513,-1.8002,-.3533;1.8488,-1.8458,-.5103;-.1432,-2.9865,-.7735;.155,-1.5699,1.0191;-.0795,-.6897,-1.1905;.1461,.2605,-.8656;-1.0888,-.7473,-1.4081;3.0774,-.5821,.2517;-2.956,1.662,-.0193;3.3144,1.4103,-.6504;-2.5515,-.7638,-1.7425;-2.97,-.1986,-1.0374;.4741,1.659,-.3656;.6946,1.5205,.5826;-2.9053,-1.6537,-1.6148;1.3295,1.9124,-.7887;-3.4699,.8518,.1908;-3.0189,.4518,.9643;3.5147,.183,.6575;2.8505,.5058,1.2956;3.0168,2.0959,-1.2911;3.1467,1.7009,-2.1624;1.2344,.908,2.1724;1.0589,1.3564,3.0096;.7865,.0514,2.228;-1.9136,3.0618,-.4916;-1.0312,2.6336,-.5034;-2.0893,3.2996,-1.4104;-2.1319,-.4245,2.2821;-2.6895,-1.1165,2.6597;-1.4061,-.8988,1.8462; 0.4986715 0.3853945 0.3108668 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= 1.19D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03851179201 -1013.03851179 1 1.009726600888e+03 -4.555752587969e+03 1.454939622122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.34D+01 1.04D+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= 1.98D+00 1.37D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.81D-02 3.04D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.21D-04 1.07D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-07 3.41D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.70D-10 1.05D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.15D-13 5.02D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.24D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.626 0.953 114.943 -0.105 -0.075 113.830 109.208 1.390 108.411 -0.925 0.490 107.754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10739.100S Fri Sep 30 01:48:37 2022 -24.65953 -24.65645 -24.65229 -19.16550 -19.14476 -19.13512 -19.13424 -19.13296 -19.12570 -19.12414 -19.12297 -19.11423 -6.87543 -1.21342 -1.16980 -1.16863 -1.06641 -1.03661 -1.02591 -1.02371 -1.01998 -1.01656 -1.00976 -1.00279 -0.99532 -0.59969 -0.58446 -0.55891 -0.54888 -0.54229 -0.54089 -0.53579 -0.53136 -0.53110 -0.52733 -0.52549 -0.51262 -0.50392 -0.45017 -0.43530 -0.43337 -0.42963 -0.42723 -0.41452 -0.40796 -0.40557 -0.40278 -0.39876 -0.39666 -0.38433 -0.38229 -0.37759 -0.37196 -0.34269 -0.33930 -0.33485 -0.32997 -0.32560 -0.32323 -0.32015 -0.31620 -0.00760 0.01803 0.02347 0.02653 0.05381 0.06268 0.07129 0.07346 0.08666 0.10453 0.10756 0.12035 0.12220 0.12744 0.13038 0.13181 0.14152 0.14911 0.15365 0.15758 0.15947 0.16558 0.17018 0.17511 0.17965 0.18675 0.19452 0.19817 0.20528 0.20638 0.21164 0.21434 0.22653 0.23008 0.23376 0.23607 0.23799 0.24451 0.25596 0.25697 0.26506 0.26788 0.27203 0.27260 0.27468 0.28013 0.28436 0.28662 0.29200 0.29773 0.30095 0.30550 0.31104 0.31854 0.32681 0.32819 0.34079 0.35200 0.35737 0.37594 0.38025 0.39109 0.39819 0.41401 0.42249 0.43226 0.43572 0.44898 0.45859 0.47845 0.48927 0.50093 0.50569 0.51295 0.52774 0.53705 0.55437 0.55589 0.56236 0.56962 0.57933 0.58149 0.58730 0.59495 0.59908 0.61343 0.62019 0.62999 0.64526 0.65577 0.67238 0.68514 0.71169 0.72574 0.72709 0.77657 0.94224 0.94756 0.95632 0.96228 0.97413 0.98240 0.98378 0.99667 1.00241 1.01768 1.03190 1.03455 1.04000 1.04652 1.05311 1.05966 1.06847 1.07314 1.08228 1.08941 1.09884 1.10123 1.11510 1.12498 1.13319 1.13915 1.15828 1.18999 1.20302 1.23250 1.24300 1.25561 1.27166 1.27451 1.28043 1.29307 1.30117 1.31077 1.31470 1.32444 1.33334 1.34590 1.35405 1.35577 1.35814 1.36214 1.38314 1.39426 1.39812 1.40165 1.41353 1.42411 1.43817 1.44057 1.44304 1.45960 1.46429 1.47983 1.48580 1.49480 1.51920 1.53115 1.54026 1.55724 1.55780 1.58083 1.59841 1.60619 1.60840 1.62581 1.63418 1.64006 1.66868 1.67744 1.68388 1.71699 1.73052 1.73348 1.74676 1.76828 1.80377 1.81716 1.84251 1.84873 1.91451 1.99077 2.00915 2.01471 2.02192 2.03225 2.03490 2.04212 2.08227 2.14002 2.18046 2.19308 2.21194 2.22793 2.26698 2.27784 2.30106 2.31977 2.33835 2.35909 2.37785 2.38817 2.39221 2.42190 2.45713 2.49270 2.55151 2.56618 2.60123 2.61965 2.63608 2.66378 2.69840 2.71491 2.72190 2.72822 2.74695 2.76325 2.77551 2.82932 2.85327 2.86938 2.89566 2.93205 3.07392 3.07672 3.08583 3.09412 3.10146 3.10932 3.12548 3.13158 3.13690 3.13934 3.14926 3.15371 3.17184 3.17290 3.18267 3.20328 3.23029 3.26681 3.29893 3.30549 3.31217 3.32291 3.32487 3.34324 3.35171 3.37031 3.46570 3.61781 3.68683 3.70226 3.71392 3.71775 3.72701 3.73078 3.73944 3.77296 3.79465 3.79587 3.81952 3.82882 3.83058 3.83547 3.87634 3.89495 3.90581 3.90939 3.91454 3.91995 3.93837 3.94159 3.94782 3.95060 3.96661 3.97995 4.08080 4.23474 4.24722 4.38218 4.64525 4.65397 4.98065 5.00950 5.01699 5.02426 5.02509 5.03161 5.04384 5.08059 5.12590 5.36695 5.37334 5.38093 5.40194 5.42611 5.45530 5.46867 5.48930 5.56650 5.62429 5.63986 5.65836 5.66860 5.67152 5.67439 5.72265 5.73587 5.79555 6.31584 6.32316 6.35101 6.40272 6.42292 6.44182 6.48526 6.63700 6.66419 14.55169 49.87396 49.88615 49.89144 49.90487 49.90763 49.92556 49.93536 49.95948 49.98159 66.82873 66.84066 66.85757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.018736 -0.431486 -0.418782 -0.421969 -0.964831 0.619503 0.612293 0.307909 0.408827 0.393184 -0.768329 0.445328 -0.885690 0.424307 0.326910 0.462502 -0.787766 0.391049 -0.658646 0.352764 -0.722851 0.314173 -0.674087 0.367832 0.312578 -0.724075 0.408852 0.309452 -0.669484 0.324182 0.327612 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.018736 -0.431486 -0.418782 -0.421969 0.266965 0.003909 0.001119 0.012110 0.002028 -0.015493 0.006324 -0.005771 -0.017689 -0.00000 -8.15362569e-01 3.32038325e-01 7.86009069e-01 1.17625869e+02 9.52833095e-01 1.14943106e+02 -1.05028995e-01 -7.47115565e-02 1.13829586e+02 -9.0076 -0.0012 -0.0009 -0.0008 3.5645 10.6463 31.5125 33.7406 41.0472 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 31.1825 33.0770 40.8294 47.8272 48.5859 55.3095 61.5299 77.7519 82.2949 88.4765 94.0151 115.0192 129.5049 142.9632 145.4267 171.5979 179.7443 193.4248 215.7361 218.0674 222.7243 228.0862 233.2406 245.7552 253.2880 270.6771 279.9409 289.2849 296.9635 302.6089 345.8344 364.4241 371.7495 392.5109 404.5780 431.9894 437.1110 491.9925 494.6959 505.1591 507.9737 516.7573 542.8918 585.6012 610.3425 642.0031 671.1102 691.4706 740.2754 743.8342 769.8763 803.7560 853.7642 875.9272 932.1043 978.1222 1034.0616 1062.5458 1160.8885 1332.1137 1579.5725 1606.3664 1622.5375 1625.1082 1629.9993 1642.2760 1644.1707 1662.2752 1728.5272 2413.7222 2602.3369 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0385118 4.43E-9 1.232E-5 0.233743 0.2606942 -1012.7778176 -1012.7768734 -1012.8620599 2.4327059,3.701466,-6.134172,5.0746153,5.6999143,17.0090656 C01 [X(B1F3H18O9)] -0.2167858 -0.0500023 -1.1590425 2.3055997 0.0213878 0.0449572 0.0567697 2.401232 -0.0770006 -0.0303215 -0.0415053 2.3506086 -0.8953492 -0.0084805 0.336556 -0.0176624 -0.6155808 0.0812002 0.3508072 0.0750915 -1.1574674 -1.1256124 0.3218444 -0.0340195 0.3138685 -0.7978616 0.0408412 0.0008339 0.0135295 -0.5875463 -0.9041271 -0.1586445 -0.3351395 -0.1488775 -0.7302977 -0.1578929 -0.3383057 -0.1797618 -1.1355767 -1.5123241 0.0984376 0.289732 0.093446 -1.4846373 0.2506791 0.2535055 0.2697046 -1.0118091 1.2506735 -0.6618232 0.168836 -0.6362035 0.8035186 -0.0709006 0.1911891 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9291,-1.2792,1.0994;.2636,-1.4099,2.3321;2.1453,-1.956,1.1076;.0924,-1.8,.0731;1.2,.1653,.8626;.375,.7457,.658;1.9409,.3654,.1694;-1.5717,-.9369,2.6405;.8637,1.8407,-2.6383;-2.1456,1.1751,2.8644;2.9923,.7215,-.8401;2.4837,.8579,-1.6853;-.8509,1.5886,.342;-1.5167,.928,.0467;3.5666,-.0399,-.9952;-1.1915,1.9201,1.2075;1.4344,1.1209,-2.9859;.8852,.3097,-2.9409;-2.4735,-.5809,2.6071;-2.6756,-.5771,1.6522;-1.9155,2.1306,2.8089;-1.2237,2.2626,3.4692;-2.5342,-.5162,-.2236;-3.2056,-.5796,-.9149;-1.8773,-1.1985,-.4244;-.1392,3.1242,-1.8536;-.4108,2.6633,-1.0315;.4314,3.8453,-1.56;-.0176,-1.2489,-2.7234;.409,-1.9566,-3.2228;.0968,-1.4964,-1.7921; Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9291,-1.2792,1.0994;.2636,-1.4099,2.3321;2.1453,-1.956,1.1076;.0924,-1.8,.0731;1.2,.1653,.8626;.375,.7457,.658;1.9409,.3654,.1694;-1.5717,-.9369,2.6405;.8637,1.8407,-2.6383;-2.1456,1.1751,2.8644;2.9923,.7215,-.8401;2.4837,.8579,-1.6853;-.8509,1.5886,.342;-1.5167,.928,.0467;3.5666,-.0399,-.9952;-1.1915,1.9201,1.2075;1.4344,1.1209,-2.9859;.8852,.3097,-2.9409;-2.4735,-.5809,2.6071;-2.6756,-.5771,1.6522;-1.9155,2.1306,2.8089;-1.2237,2.2626,3.4692;-2.5342,-.5162,-.2236;-3.2056,-.5796,-.9149;-1.8773,-1.1985,-.4244;-.1392,3.1242,-1.8536;-.4108,2.6633,-1.0315;.4314,3.8453,-1.5599;-.0176,-1.2489,-2.7234;.409,-1.9566,-3.2228;.0968,-1.4964,-1.7921; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF308 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.0683439418 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) -0.0331186885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406959 0.000000 1.391849 2.310462 0.000000 1.422856 2.298744 2.304121 0.000000 1.488618 2.348971 2.335241 2.390078 0.000000 2.145237 2.731597 3.261158 2.627324 1.029243 0.000000 2.143186 3.262244 2.512160 2.848734 1.034101 1.683811 0.000000 2.957404 1.920193 4.147803 3.178933 3.472489 3.248228 4.487794 0.000000 4.869116 5.969197 5.485393 4.604531 3.895669 3.507653 3.349642 6.442954 0.000000 4.311938 3.573512 5.594804 4.653094 4.027466 3.377306 4.961658 2.199966 6.307048 0.000000 3.467138 4.695897 3.417561 3.949888 2.533916 3.015838 1.500478 5.974521 3.002952 6.350420 0.000000 3.839069 5.119700 3.979082 3.984359 2.935847 3.154412 1.994292 6.195162 2.120984 6.498555 0.995891 0.000000 3.459250 3.767460 4.704001 3.527763 2.550127 1.520945 3.052863 3.490091 3.447542 2.865290 4.113377 3.970322 0.000000 3.458612 3.722678 4.780536 3.167370 2.937371 1.996435 3.505227 3.195075 3.702525 2.897579 4.600110 4.359853 0.983345 0.000000 3.588793 4.884419 3.180159 4.038500 3.015621 3.679178 2.040473 6.358047 3.679974 7.000150 0.966146 1.566829 4.894313 5.278505 0.000000 3.839792 3.804064 5.115474 4.095643 2.986257 2.033491 3.647795 3.218712 4.361215 2.052008 4.809780 4.796212 0.987379 1.561186 5.597570 0.000000 4.765021 6.004741 5.170089 4.437421 3.972269 3.813325 3.283798 6.702813 0.982189 6.859012 2.681679 1.691661 4.064052 4.235967 3.139513 5.011868 0.000000 4.341668 5.580987 4.807447 3.763483 3.819164 3.660950 3.285009 6.224321 1.560760 6.605786 3.003807 2.105236 3.927740 3.882977 3.331288 4.910708 0.980653 0.000000 3.786678 2.873127 5.047084 3.806757 4.134643 3.697716 5.130776 0.970152 6.671979 1.804747 6.592050 6.713356 3.531342 3.122142 7.053540 3.139615 7.032076 6.546341 0.000000 3.713836 3.129660 5.043726 3.413344 4.024316 3.470522 4.939513 1.524758 6.064683 2.195542 6.326401 6.310031 3.120317 2.487117 6.801636 2.938692 6.425530 5.878961 0.976071 0.000000 4.758270 4.184653 6.007052 5.192899 4.166210 3.433769 4.995444 3.091288 6.122094 0.984435 6.275970 6.416441 2.740943 3.038923 7.016803 1.770047 6.769161 6.649809 2.775678 3.040957 0.000000 4.774434 4.122242 5.892690 5.456250 4.131332 3.572065 4.950005 3.323351 6.468138 1.548712 6.222550 6.502846 3.220654 3.685176 6.941126 2.287747 7.073733 7.025001 3.223493 3.670632 0.965391 0.000000 3.785085 3.893280 5.073753 2.938601 3.948217 3.291380 4.577972 3.050623 4.788658 3.542157 5.696894 5.404077 2.753818 1.787146 6.167810 3.128228 5.104950 4.445041 2.832053 1.882054 4.072372 4.803712 0.000000 4.652122 4.823602 5.883619 3.652706 4.808678 4.129316 5.343648 3.929121 5.038520 4.299469 6.333456 5.918424 3.438816 2.459609 6.794109 3.848253 5.358209 4.650833 3.597252 2.621198 4.782915 5.588049 0.965757 0.000000 3.194400 3.496585 4.370603 2.118736 3.603581 3.166129 4.168514 3.091199 4.653013 4.064733 5.250916 4.983629 3.067358 2.207667 5.594972 3.585869 4.786235 4.029713 3.150716 2.309916 4.640977 5.250387 0.968207 1.545297 0.000000 5.408450 6.183894 6.308421 5.292850 4.233939 3.497139 4.003756 6.224270 1.808005 5.484953 4.075157 3.470424 2.772239 3.214391 4.947823 3.453645 2.787760 3.186403 6.250997 5.694179 5.087398 5.500064 4.652491 4.899225 4.873319 0.000000 4.677491 5.325336 5.696222 4.625426 3.524489 2.673758 3.500362 5.271827 2.209710 4.516893 3.922838 3.473451 1.798617 2.323108 4.809143 2.484917 3.098967 3.296197 5.293274 4.778214 4.158895 4.591005 3.907751 4.282611 4.175190 0.980889 0.000000 5.794795 6.541631 6.611179 5.886526 4.472301 3.811793 4.168733 6.672702 2.316883 5.774604 4.103007 3.626528 3.217790 3.858379 5.024182 3.741527 3.234419 3.822705 6.737493 6.287165 5.247378 5.525981 5.440849 5.763957 5.662032 0.965233 1.544558 0.000000 3.938411 5.065877 4.455942 2.852496 4.042494 3.945485 3.848380 5.593249 3.213907 6.451983 4.060672 3.431128 4.259421 3.828829 4.158708 5.183846 2.791595 1.814244 5.906992 5.163567 6.754989 7.220393 3.622088 3.725854 2.957443 4.460413 4.280451 5.244551 0.000000 4.405713 5.583562 4.665531 3.314780 4.670977 4.729104 4.386940 6.272250 3.868838 7.306684 4.418478 3.819633 5.183034 4.766468 4.313486 6.100619 3.252488 2.332904 6.647505 5.931557 7.647891 8.077774 4.442160 4.504212 3.692264 5.290577 5.178561 6.035500 0.965544 0.000000 3.016721 4.128453 3.579971 1.889809 3.320470 3.332822 3.273295 4.769179 3.527078 5.817952 3.769543 3.354308 3.869106 3.444208 3.846542 4.725414 3.172476 2.281058 5.176680 4.516047 6.194685 6.599660 3.216120 3.537767 2.419996 4.627053 4.259014 5.357153 0.970428 1.534947 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4513,-1.8002,-.3533;1.8488,-1.8458,-.5103;-.1432,-2.9865,-.7735;.155,-1.5699,1.0191;-.0795,-.6897,-1.1905;.1461,.2605,-.8656;-1.0888,-.7473,-1.4081;3.0774,-.5821,.2517;-2.956,1.662,-.0193;3.3144,1.4103,-.6504;-2.5515,-.7638,-1.7425;-2.97,-.1986,-1.0374;.4741,1.659,-.3656;.6946,1.5205,.5826;-2.9053,-1.6537,-1.6148;1.3295,1.9124,-.7887;-3.4699,.8518,.1908;-3.0189,.4518,.9643;3.5147,.183,.6575;2.8505,.5058,1.2956;3.0168,2.0959,-1.2911;3.1467,1.7009,-2.1624;1.2344,.908,2.1724;1.0589,1.3564,3.0096;.7865,.0514,2.228;-1.9136,3.0618,-.4916;-1.0312,2.6336,-.5034;-2.0893,3.2996,-1.4104;-2.1319,-.4245,2.2821;-2.6895,-1.1165,2.6597;-1.4061,-.8988,1.8462; 0.4986715 0.3853945 0.3108668 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= 1.19D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03851179207 -1013.03851179 1 1.009726572124e+03 -4.555752578200e+03 1.454939641116e+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. PT166.300S Fri Sep 30 01:49:01 2022 -24.65953 -24.65645 -24.65229 -19.16550 -19.14475 -19.13512 -19.13424 -19.13296 -19.12570 -19.12413 -19.12297 -19.11423 -6.87543 -1.21342 -1.16980 -1.16863 -1.06641 -1.03660 -1.02591 -1.02371 -1.01998 -1.01656 -1.00976 -1.00279 -0.99532 -0.59969 -0.58446 -0.55891 -0.54888 -0.54229 -0.54089 -0.53579 -0.53136 -0.53110 -0.52733 -0.52549 -0.51262 -0.50392 -0.45017 -0.43530 -0.43337 -0.42963 -0.42723 -0.41452 -0.40796 -0.40557 -0.40278 -0.39876 -0.39666 -0.38433 -0.38229 -0.37759 -0.37196 -0.34269 -0.33930 -0.33485 -0.32997 -0.32560 -0.32323 -0.32015 -0.31620 -0.00760 0.01803 0.02347 0.02653 0.05381 0.06268 0.07129 0.07346 0.08666 0.10453 0.10756 0.12035 0.12220 0.12744 0.13038 0.13181 0.14152 0.14911 0.15365 0.15758 0.15947 0.16558 0.17018 0.17511 0.17965 0.18675 0.19452 0.19817 0.20528 0.20638 0.21164 0.21434 0.22653 0.23008 0.23376 0.23607 0.23799 0.24451 0.25596 0.25697 0.26506 0.26788 0.27203 0.27260 0.27468 0.28013 0.28436 0.28662 0.29200 0.29773 0.30096 0.30550 0.31104 0.31854 0.32681 0.32819 0.34079 0.35200 0.35737 0.37594 0.38025 0.39109 0.39819 0.41401 0.42249 0.43226 0.43572 0.44898 0.45859 0.47845 0.48927 0.50093 0.50569 0.51295 0.52774 0.53705 0.55437 0.55589 0.56236 0.56962 0.57933 0.58149 0.58730 0.59495 0.59908 0.61343 0.62019 0.62999 0.64526 0.65577 0.67238 0.68514 0.71169 0.72574 0.72709 0.77658 0.94224 0.94756 0.95632 0.96228 0.97413 0.98240 0.98378 0.99667 1.00241 1.01768 1.03190 1.03455 1.04000 1.04652 1.05311 1.05966 1.06847 1.07314 1.08228 1.08941 1.09884 1.10123 1.11510 1.12498 1.13319 1.13915 1.15828 1.18999 1.20302 1.23250 1.24300 1.25561 1.27166 1.27451 1.28043 1.29307 1.30117 1.31077 1.31470 1.32444 1.33334 1.34590 1.35405 1.35577 1.35814 1.36214 1.38314 1.39426 1.39812 1.40165 1.41353 1.42411 1.43817 1.44057 1.44304 1.45960 1.46429 1.47983 1.48580 1.49480 1.51920 1.53115 1.54026 1.55724 1.55780 1.58083 1.59841 1.60619 1.60840 1.62581 1.63418 1.64006 1.66868 1.67744 1.68388 1.71699 1.73052 1.73348 1.74676 1.76828 1.80377 1.81716 1.84251 1.84873 1.91451 1.99077 2.00915 2.01471 2.02192 2.03225 2.03490 2.04212 2.08227 2.14002 2.18046 2.19308 2.21194 2.22793 2.26698 2.27784 2.30106 2.31977 2.33835 2.35909 2.37785 2.38817 2.39221 2.42190 2.45713 2.49270 2.55151 2.56618 2.60123 2.61965 2.63608 2.66378 2.69840 2.71491 2.72190 2.72822 2.74695 2.76325 2.77551 2.82932 2.85327 2.86938 2.89566 2.93205 3.07392 3.07672 3.08583 3.09412 3.10146 3.10932 3.12548 3.13158 3.13690 3.13934 3.14926 3.15371 3.17184 3.17290 3.18267 3.20328 3.23029 3.26681 3.29893 3.30549 3.31217 3.32291 3.32487 3.34324 3.35171 3.37031 3.46570 3.61781 3.68683 3.70226 3.71392 3.71775 3.72701 3.73078 3.73944 3.77296 3.79465 3.79587 3.81952 3.82882 3.83058 3.83548 3.87634 3.89495 3.90581 3.90939 3.91454 3.91995 3.93837 3.94159 3.94782 3.95060 3.96661 3.97995 4.08080 4.23474 4.24722 4.38218 4.64525 4.65397 4.98065 5.00950 5.01699 5.02426 5.02509 5.03161 5.04384 5.08059 5.12590 5.36695 5.37334 5.38093 5.40194 5.42611 5.45530 5.46867 5.48930 5.56650 5.62430 5.63986 5.65836 5.66860 5.67152 5.67439 5.72265 5.73587 5.79555 6.31584 6.32316 6.35101 6.40272 6.42292 6.44182 6.48526 6.63700 6.66419 14.55169 49.87396 49.88615 49.89144 49.90487 49.90763 49.92556 49.93536 49.95948 49.98159 66.82873 66.84066 66.85757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.018735 -0.431485 -0.418782 -0.421969 -0.964829 0.619503 0.612292 0.307910 0.408828 0.393184 -0.768329 0.445328 -0.885691 0.424308 0.326910 0.462502 -0.787766 0.391049 -0.658647 0.352765 -0.722850 0.314173 -0.674086 0.367832 0.312578 -0.724074 0.408852 0.309451 -0.669484 0.324182 0.327612 -0.00000 -2.0724 0.8440 1.9978 2.9998 -105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653 -15.1943 -8.7375 23.9318 13.0655 -2.5327 -7.9653 -30.7395 -8.1768 37.2123 -32.0193 -63.8417 -19.1455 13.0066 19.1182 2.9919 24.9746 -2796.6849 -1691.5645 -692.1452 100.6753 -113.6571 2.8276 -60.7759 -52.5828 -24.6452 -658.3078 -438.5339 -298.6192 -42.7493 78.3455 51.8817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF308 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0385118 RMSD=6.351e-09 Dipole=-0.2167858,-0.0500025,-1.1590414 Quadrupole=2.4327057,3.7014633,-6.134169,5.0746072,5.6999251,17.0090598 PG=C01 [X(B1F3H18O9)] 0 0.929103058 -1.2791877707 1.0993757888 0 0.2635813782 -1.4099274376 2.3320649006 0 2.1453041183 -1.9559666004 1.1076487622 0 0.0923918892 -1.8000276973 0.0731401607 0 1.2000175406 0.1652865403 0.8625567026 0 0.3750295532 0.7457226642 0.6580350355 0 1.9408623547 0.3654224826 0.1694047407 0 -1.5716858561 -0.9368558272 2.6405116961 0 0.8636501676 1.8406989131 -2.6383127769 0 -2.1456250044 1.1750886294 2.8644208279 0 2.9923492275 0.7214615518 -0.8400728459 0 2.4836843467 0.8579159864 -1.6853174818 0 -0.8508997447 1.5886335102 0.342010793 0 -1.5167464727 0.92801309 0.0467210308 0 3.5665804568 -0.0398741578 -0.9952005317 0 -1.1915301252 1.9200674933 1.2074814281 0 1.4344057162 1.1209052348 -2.985920327 0 0.8852296235 0.3096979626 -2.9408718464 0 -2.4735450366 -0.5808646293 2.6071104049 0 -2.6756143037 -0.577057757 1.6521925519 0 -1.9154870414 2.1306353338 2.8089226755 0 -1.2236921165 2.2626484162 3.4692045259 0 -2.5342058252 -0.5161537104 -0.2235531606 0 -3.2055811275 -0.5795870853 -0.9148696531 0 -1.8772782552 -1.1984522847 -0.42440143 0 -0.1391633883 3.1242331593 -1.8535929685 0 -0.4107840965 2.6632937496 -1.0314613191 0 0.4314247265 3.845259067 -1.559950114 0 -0.0176100341 -1.2488533741 -2.7234363444 0 0.4090180489 -1.9566201895 -3.2227653104 0 0.0967993665 -1.4963901192 -1.7921116283 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9291,-1.2792,1.0994;.2636,-1.4099,2.3321;2.1453,-1.956,1.1076;.0924,-1.8,.0731;1.2,.1653,.8626;.375,.7457,.658;1.9409,.3654,.1694;-1.5717,-.9369,2.6405;.8637,1.8407,-2.6383;-2.1456,1.1751,2.8644;2.9923,.7215,-.8401;2.4837,.8579,-1.6853;-.8509,1.5886,.342;-1.5167,.928,.0467;3.5666,-.0399,-.9952;-1.1915,1.9201,1.2075;1.4344,1.1209,-2.9859;.8852,.3097,-2.9409;-2.4735,-.5809,2.6071;-2.6756,-.5771,1.6522;-1.9155,2.1306,2.8089;-1.2237,2.2626,3.4692;-2.5342,-.5162,-.2236;-3.2056,-.5796,-.9149;-1.8773,-1.1985,-.4244;-.1392,3.1242,-1.8536;-.4108,2.6633,-1.0315;.4314,3.8453,-1.5599;-.0176,-1.2489,-2.7234;.409,-1.9566,-3.2228;.0968,-1.4964,-1.7921; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF308 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.0683439418 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) -0.0331186885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406959 0.000000 1.391849 2.310462 0.000000 1.422856 2.298744 2.304121 0.000000 1.488618 2.348971 2.335241 2.390078 0.000000 2.145237 2.731597 3.261158 2.627324 1.029243 0.000000 2.143186 3.262244 2.512160 2.848734 1.034101 1.683811 0.000000 2.957404 1.920193 4.147803 3.178933 3.472489 3.248228 4.487794 0.000000 4.869116 5.969197 5.485393 4.604531 3.895669 3.507653 3.349642 6.442954 0.000000 4.311938 3.573512 5.594804 4.653094 4.027466 3.377306 4.961658 2.199966 6.307048 0.000000 3.467138 4.695897 3.417561 3.949888 2.533916 3.015838 1.500478 5.974521 3.002952 6.350420 0.000000 3.839069 5.119700 3.979082 3.984359 2.935847 3.154412 1.994292 6.195162 2.120984 6.498555 0.995891 0.000000 3.459250 3.767460 4.704001 3.527763 2.550127 1.520945 3.052863 3.490091 3.447542 2.865290 4.113377 3.970322 0.000000 3.458612 3.722678 4.780536 3.167370 2.937371 1.996435 3.505227 3.195075 3.702525 2.897579 4.600110 4.359853 0.983345 0.000000 3.588793 4.884419 3.180159 4.038500 3.015621 3.679178 2.040473 6.358047 3.679974 7.000150 0.966146 1.566829 4.894313 5.278505 0.000000 3.839792 3.804064 5.115474 4.095643 2.986257 2.033491 3.647795 3.218712 4.361215 2.052008 4.809780 4.796212 0.987379 1.561186 5.597570 0.000000 4.765021 6.004741 5.170089 4.437421 3.972269 3.813325 3.283798 6.702813 0.982189 6.859012 2.681679 1.691661 4.064052 4.235967 3.139513 5.011868 0.000000 4.341668 5.580987 4.807447 3.763483 3.819164 3.660950 3.285009 6.224321 1.560760 6.605786 3.003807 2.105236 3.927740 3.882977 3.331288 4.910708 0.980653 0.000000 3.786678 2.873127 5.047084 3.806757 4.134643 3.697716 5.130776 0.970152 6.671979 1.804747 6.592050 6.713356 3.531342 3.122142 7.053540 3.139615 7.032076 6.546341 0.000000 3.713836 3.129660 5.043726 3.413344 4.024316 3.470522 4.939513 1.524758 6.064683 2.195542 6.326401 6.310031 3.120317 2.487117 6.801636 2.938692 6.425530 5.878961 0.976071 0.000000 4.758270 4.184653 6.007052 5.192899 4.166210 3.433769 4.995444 3.091288 6.122094 0.984435 6.275970 6.416441 2.740943 3.038923 7.016803 1.770047 6.769161 6.649809 2.775678 3.040957 0.000000 4.774434 4.122242 5.892690 5.456250 4.131332 3.572065 4.950005 3.323351 6.468138 1.548712 6.222550 6.502846 3.220654 3.685176 6.941126 2.287747 7.073733 7.025001 3.223493 3.670632 0.965391 0.000000 3.785085 3.893280 5.073753 2.938601 3.948217 3.291380 4.577972 3.050623 4.788658 3.542157 5.696894 5.404077 2.753818 1.787146 6.167810 3.128228 5.104950 4.445041 2.832053 1.882054 4.072372 4.803712 0.000000 4.652122 4.823602 5.883619 3.652706 4.808678 4.129316 5.343648 3.929121 5.038520 4.299469 6.333456 5.918424 3.438816 2.459609 6.794109 3.848253 5.358209 4.650833 3.597252 2.621198 4.782915 5.588049 0.965757 0.000000 3.194400 3.496585 4.370603 2.118736 3.603581 3.166129 4.168514 3.091199 4.653013 4.064733 5.250916 4.983629 3.067358 2.207667 5.594972 3.585869 4.786235 4.029713 3.150716 2.309916 4.640977 5.250387 0.968207 1.545297 0.000000 5.408450 6.183894 6.308421 5.292850 4.233939 3.497139 4.003756 6.224270 1.808005 5.484953 4.075157 3.470424 2.772239 3.214391 4.947823 3.453645 2.787760 3.186403 6.250997 5.694179 5.087398 5.500064 4.652491 4.899225 4.873319 0.000000 4.677491 5.325336 5.696222 4.625426 3.524489 2.673758 3.500362 5.271827 2.209710 4.516893 3.922838 3.473451 1.798617 2.323108 4.809143 2.484917 3.098967 3.296197 5.293274 4.778214 4.158895 4.591005 3.907751 4.282611 4.175190 0.980889 0.000000 5.794795 6.541631 6.611179 5.886526 4.472301 3.811793 4.168733 6.672702 2.316883 5.774604 4.103007 3.626528 3.217790 3.858379 5.024182 3.741527 3.234419 3.822705 6.737493 6.287165 5.247378 5.525981 5.440849 5.763957 5.662032 0.965233 1.544558 0.000000 3.938411 5.065877 4.455942 2.852496 4.042494 3.945485 3.848380 5.593249 3.213907 6.451983 4.060672 3.431128 4.259421 3.828829 4.158708 5.183846 2.791595 1.814244 5.906992 5.163567 6.754989 7.220393 3.622088 3.725854 2.957443 4.460413 4.280451 5.244551 0.000000 4.405713 5.583562 4.665531 3.314780 4.670977 4.729104 4.386940 6.272250 3.868838 7.306684 4.418478 3.819633 5.183034 4.766468 4.313486 6.100619 3.252488 2.332904 6.647505 5.931557 7.647891 8.077774 4.442160 4.504212 3.692264 5.290577 5.178561 6.035500 0.965544 0.000000 3.016721 4.128453 3.579971 1.889809 3.320470 3.332822 3.273295 4.769179 3.527078 5.817952 3.769543 3.354308 3.869106 3.444208 3.846542 4.725414 3.172476 2.281058 5.176680 4.516047 6.194685 6.599660 3.216120 3.537767 2.419996 4.627053 4.259014 5.357153 0.970428 1.534947 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4513,-1.8002,-.3533;1.8488,-1.8458,-.5103;-.1432,-2.9865,-.7735;.155,-1.5699,1.0191;-.0795,-.6897,-1.1905;.1461,.2605,-.8656;-1.0888,-.7473,-1.4081;3.0774,-.5821,.2517;-2.956,1.662,-.0193;3.3144,1.4103,-.6504;-2.5515,-.7638,-1.7425;-2.97,-.1986,-1.0374;.4741,1.659,-.3656;.6946,1.5205,.5826;-2.9053,-1.6537,-1.6148;1.3295,1.9124,-.7887;-3.4699,.8518,.1908;-3.0189,.4518,.9643;3.5147,.183,.6575;2.8505,.5058,1.2956;3.0168,2.0959,-1.2911;3.1467,1.7009,-2.1624;1.2344,.908,2.1724;1.0589,1.3564,3.0096;.7865,.0514,2.228;-1.9136,3.0618,-.4916;-1.0312,2.6336,-.5034;-2.0893,3.2996,-1.4104;-2.1319,-.4245,2.2821;-2.6895,-1.1165,2.6597;-1.4061,-.8988,1.8462; 0.4986715 0.3853945 0.3108668 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= 1.19D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03851179207 -1013.03851179 1 1.009726572124e+03 -4.555752578200e+03 1.454939641116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6571 161.92 0.0269 0.000 61 62 0.67304 61 63 -0.13495 -1012.75712002 2 Singlet-A 7.7399 160.19 0.0350 0.000 58 62 0.10676 60 62 0.65129 60 63 0.22670 3 Singlet-A 7.8170 158.61 0.0380 0.000 57 62 -0.32069 58 62 0.10876 59 62 0.56817 4 Singlet-A 7.8800 157.34 0.0394 0.000 58 62 0.63543 58 63 0.20280 59 62 -0.10511 5 Singlet-A 7.9158 156.63 0.0664 0.000 57 62 0.58107 57 63 -0.10523 57 64 0.10758 59 62 0.32710 59 65 0.12047 6 Singlet-A 8.0988 153.09 0.0373 0.000 55 62 -0.13889 56 62 0.64600 7 Singlet-A 8.1510 152.11 0.1405 0.000 54 62 0.19512 55 62 0.61225 56 62 0.15387 8 Singlet-A 8.2957 149.46 0.0483 0.000 54 62 0.63141 55 62 -0.22112 56 63 0.12380 9 Singlet-A 8.4860 146.10 0.0204 0.000 61 62 0.15264 61 63 0.64351 61 65 -0.13552 10 Singlet-A 8.4964 145.93 0.0189 0.000 60 62 -0.23578 60 63 0.59344 60 64 -0.18723 61 63 -0.11355 11 Singlet-A 8.6081 144.03 0.0210 0.000 59 62 -0.15991 59 65 0.26710 59 66 0.16164 61 63 0.12817 61 65 0.52184 61 66 0.21545 12 Singlet-A 8.6397 143.50 0.0209 0.000 58 62 -0.23836 58 63 0.56122 58 64 -0.17006 58 65 0.10463 60 63 0.12924 60 65 -0.15486 13 Singlet-A 8.6713 142.98 0.0051 0.000 61 64 0.65219 61 65 -0.14929 14 Singlet-A 8.7214 142.16 0.0103 0.000 57 63 -0.12269 59 63 0.59949 59 65 -0.15635 61 63 0.11159 61 65 0.19304 15 Singlet-A 8.7537 141.64 0.0034 0.000 58 64 0.12340 59 63 -0.10542 59 65 -0.19925 60 63 0.16742 60 64 0.56218 60 65 -0.15710 61 65 0.11486 16 Singlet-A 8.7587 141.56 0.0137 0.000 57 63 -0.15052 59 63 0.18524 59 65 0.44484 59 66 0.18097 60 64 0.29055 61 64 -0.12814 61 65 -0.24543 17 Singlet-A 8.8162 140.63 0.0073 0.000 56 63 -0.13150 57 62 0.13996 57 63 0.56837 57 64 -0.11225 57 67 -0.10119 59 63 0.19417 59 64 0.12958 18 Singlet-A 8.8365 140.31 0.0081 0.000 56 63 -0.30329 57 63 -0.13626 58 63 0.21841 58 64 0.15674 59 63 -0.11148 59 65 -0.11335 60 64 0.12095 60 65 0.46148 19 Singlet-A 8.8540 140.03 0.0089 0.000 53 62 -0.13304 56 62 0.10260 56 63 0.41699 56 64 0.11137 58 64 -0.13261 60 65 0.43652 20 Singlet-A 8.8903 139.46 0.0036 0.000 56 63 0.13601 57 63 -0.19109 57 64 -0.17116 59 64 0.60726 PT6570.400S Fri Sep 30 02:03:56 2022 -24.65953 -24.65645 -24.65229 -19.16550 -19.14475 -19.13512 -19.13424 -19.13296 -19.12570 -19.12413 -19.12297 -19.11423 -6.87543 -1.21342 -1.16980 -1.16863 -1.06641 -1.03660 -1.02591 -1.02371 -1.01998 -1.01656 -1.00976 -1.00279 -0.99532 -0.59969 -0.58446 -0.55891 -0.54888 -0.54229 -0.54089 -0.53579 -0.53136 -0.53110 -0.52733 -0.52549 -0.51262 -0.50392 -0.45017 -0.43530 -0.43337 -0.42963 -0.42723 -0.41452 -0.40796 -0.40557 -0.40278 -0.39876 -0.39666 -0.38433 -0.38229 -0.37759 -0.37196 -0.34269 -0.33930 -0.33485 -0.32997 -0.32560 -0.32323 -0.32015 -0.31620 -0.00760 0.01803 0.02347 0.02653 0.05381 0.06268 0.07129 0.07346 0.08666 0.10453 0.10756 0.12035 0.12220 0.12744 0.13038 0.13181 0.14152 0.14911 0.15365 0.15758 0.15947 0.16558 0.17018 0.17511 0.17965 0.18675 0.19452 0.19817 0.20528 0.20638 0.21164 0.21434 0.22653 0.23008 0.23376 0.23607 0.23799 0.24451 0.25596 0.25697 0.26506 0.26788 0.27203 0.27260 0.27468 0.28013 0.28436 0.28662 0.29200 0.29773 0.30096 0.30550 0.31104 0.31854 0.32681 0.32819 0.34079 0.35200 0.35737 0.37594 0.38025 0.39109 0.39819 0.41401 0.42249 0.43226 0.43572 0.44898 0.45859 0.47845 0.48927 0.50093 0.50569 0.51295 0.52774 0.53705 0.55437 0.55589 0.56236 0.56962 0.57933 0.58149 0.58730 0.59495 0.59908 0.61343 0.62019 0.62999 0.64526 0.65577 0.67238 0.68514 0.71169 0.72574 0.72709 0.77658 0.94224 0.94756 0.95632 0.96228 0.97413 0.98240 0.98378 0.99667 1.00241 1.01768 1.03190 1.03455 1.04000 1.04652 1.05311 1.05966 1.06847 1.07314 1.08228 1.08941 1.09884 1.10123 1.11510 1.12498 1.13319 1.13915 1.15828 1.18999 1.20302 1.23250 1.24300 1.25561 1.27166 1.27451 1.28043 1.29307 1.30117 1.31077 1.31470 1.32444 1.33334 1.34590 1.35405 1.35577 1.35814 1.36214 1.38314 1.39426 1.39812 1.40165 1.41353 1.42411 1.43817 1.44057 1.44304 1.45960 1.46429 1.47983 1.48580 1.49480 1.51920 1.53115 1.54026 1.55724 1.55780 1.58083 1.59841 1.60619 1.60840 1.62581 1.63418 1.64006 1.66868 1.67744 1.68388 1.71699 1.73052 1.73348 1.74676 1.76828 1.80377 1.81716 1.84251 1.84873 1.91451 1.99077 2.00915 2.01471 2.02192 2.03225 2.03490 2.04212 2.08227 2.14002 2.18046 2.19308 2.21194 2.22793 2.26698 2.27784 2.30106 2.31977 2.33835 2.35909 2.37785 2.38817 2.39221 2.42190 2.45713 2.49270 2.55151 2.56618 2.60123 2.61965 2.63608 2.66378 2.69840 2.71491 2.72190 2.72822 2.74695 2.76325 2.77551 2.82932 2.85327 2.86938 2.89566 2.93205 3.07392 3.07672 3.08583 3.09412 3.10146 3.10932 3.12548 3.13158 3.13690 3.13934 3.14926 3.15371 3.17184 3.17290 3.18267 3.20328 3.23029 3.26681 3.29893 3.30549 3.31217 3.32291 3.32487 3.34324 3.35171 3.37031 3.46570 3.61781 3.68683 3.70226 3.71392 3.71775 3.72701 3.73078 3.73944 3.77296 3.79465 3.79587 3.81952 3.82882 3.83058 3.83548 3.87634 3.89495 3.90581 3.90939 3.91454 3.91995 3.93837 3.94159 3.94782 3.95060 3.96661 3.97995 4.08080 4.23474 4.24722 4.38218 4.64525 4.65397 4.98065 5.00950 5.01699 5.02426 5.02509 5.03161 5.04384 5.08059 5.12590 5.36695 5.37334 5.38093 5.40194 5.42611 5.45530 5.46867 5.48930 5.56650 5.62430 5.63986 5.65836 5.66860 5.67152 5.67439 5.72265 5.73587 5.79555 6.31584 6.32316 6.35101 6.40272 6.42292 6.44182 6.48526 6.63700 6.66419 14.55169 49.87396 49.88615 49.89144 49.90487 49.90763 49.92556 49.93536 49.95948 49.98159 66.82873 66.84066 66.85757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.018735 -0.431485 -0.418782 -0.421969 -0.964829 0.619503 0.612292 0.307910 0.408828 0.393184 -0.768329 0.445328 -0.885691 0.424308 0.326910 0.462502 -0.787766 0.391049 -0.658647 0.352765 -0.722850 0.314173 -0.674086 0.367832 0.312578 -0.724074 0.408852 0.309451 -0.669484 0.324182 0.327612 -0.00000 -2.0724 0.8440 1.9978 2.9998 -105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653 -15.1943 -8.7375 23.9318 13.0655 -2.5327 -7.9653 -30.7395 -8.1768 37.2123 -32.0193 -63.8417 -19.1455 13.0066 19.1182 2.9919 24.9746 -2796.6849 -1691.5645 -692.1452 100.6753 -113.6571 2.8276 -60.7759 -52.5828 -24.6452 -658.3078 -438.5339 -298.6192 -42.7493 78.3455 51.8817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF308 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0385118 RMSD=6.351e-09 PG=C01 [X(B1F3H18O9)] 0 0.929103058 -1.2791877707 1.0993757888 0 0.2635813782 -1.4099274376 2.3320649006 0 2.1453041183 -1.9559666004 1.1076487622 0 0.0923918892 -1.8000276973 0.0731401607 0 1.2000175406 0.1652865403 0.8625567026 0 0.3750295532 0.7457226642 0.6580350355 0 1.9408623547 0.3654224826 0.1694047407 0 -1.5716858561 -0.9368558272 2.6405116961 0 0.8636501676 1.8406989131 -2.6383127769 0 -2.1456250044 1.1750886294 2.8644208279 0 2.9923492275 0.7214615518 -0.8400728459 0 2.4836843467 0.8579159864 -1.6853174818 0 -0.8508997447 1.5886335102 0.342010793 0 -1.5167464727 0.92801309 0.0467210308 0 3.5665804568 -0.0398741578 -0.9952005317 0 -1.1915301252 1.9200674933 1.2074814281 0 1.4344057162 1.1209052348 -2.985920327 0 0.8852296235 0.3096979626 -2.9408718464 0 -2.4735450366 -0.5808646293 2.6071104049 0 -2.6756143037 -0.577057757 1.6521925519 0 -1.9154870414 2.1306353338 2.8089226755 0 -1.2236921165 2.2626484162 3.4692045259 0 -2.5342058252 -0.5161537104 -0.2235531606 0 -3.2055811275 -0.5795870853 -0.9148696531 0 -1.8772782552 -1.1984522847 -0.42440143 0 -0.1391633883 3.1242331593 -1.8535929685 0 -0.4107840965 2.6632937496 -1.0314613191 0 0.4314247265 3.845259067 -1.559950114 0 -0.0176100341 -1.2488533741 -2.7234363444 0 0.4090180489 -1.9566201895 -3.2227653104 0 0.0967993665 -1.4963901192 -1.7921116283 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9291,-1.2792,1.0994;.2636,-1.4099,2.3321;2.1453,-1.956,1.1076;.0924,-1.8,.0731;1.2,.1653,.8626;.375,.7457,.658;1.9409,.3654,.1694;-1.5717,-.9369,2.6405;.8637,1.8407,-2.6383;-2.1456,1.1751,2.8644;2.9923,.7215,-.8401;2.4837,.8579,-1.6853;-.8509,1.5886,.342;-1.5167,.928,.0467;3.5666,-.0399,-.9952;-1.1915,1.9201,1.2075;1.4344,1.1209,-2.9859;.8852,.3097,-2.9409;-2.4735,-.5809,2.6071;-2.6756,-.5771,1.6522;-1.9155,2.1306,2.8089;-1.2237,2.2626,3.4692;-2.5342,-.5162,-.2236;-3.2056,-.5796,-.9149;-1.8773,-1.1985,-.4244;-.1392,3.1242,-1.8536;-.4108,2.6633,-1.0315;.4314,3.8453,-1.5599;-.0176,-1.2489,-2.7234;.409,-1.9566,-3.2228;.0968,-1.4964,-1.7921; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF308 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1078.0683439418 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) -0.0331186885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406959 0.000000 1.391849 2.310462 0.000000 1.422856 2.298744 2.304121 0.000000 1.488618 2.348971 2.335241 2.390078 0.000000 2.145237 2.731597 3.261158 2.627324 1.029243 0.000000 2.143186 3.262244 2.512160 2.848734 1.034101 1.683811 0.000000 2.957404 1.920193 4.147803 3.178933 3.472489 3.248228 4.487794 0.000000 4.869116 5.969197 5.485393 4.604531 3.895669 3.507653 3.349642 6.442954 0.000000 4.311938 3.573512 5.594804 4.653094 4.027466 3.377306 4.961658 2.199966 6.307048 0.000000 3.467138 4.695897 3.417561 3.949888 2.533916 3.015838 1.500478 5.974521 3.002952 6.350420 0.000000 3.839069 5.119700 3.979082 3.984359 2.935847 3.154412 1.994292 6.195162 2.120984 6.498555 0.995891 0.000000 3.459250 3.767460 4.704001 3.527763 2.550127 1.520945 3.052863 3.490091 3.447542 2.865290 4.113377 3.970322 0.000000 3.458612 3.722678 4.780536 3.167370 2.937371 1.996435 3.505227 3.195075 3.702525 2.897579 4.600110 4.359853 0.983345 0.000000 3.588793 4.884419 3.180159 4.038500 3.015621 3.679178 2.040473 6.358047 3.679974 7.000150 0.966146 1.566829 4.894313 5.278505 0.000000 3.839792 3.804064 5.115474 4.095643 2.986257 2.033491 3.647795 3.218712 4.361215 2.052008 4.809780 4.796212 0.987379 1.561186 5.597570 0.000000 4.765021 6.004741 5.170089 4.437421 3.972269 3.813325 3.283798 6.702813 0.982189 6.859012 2.681679 1.691661 4.064052 4.235967 3.139513 5.011868 0.000000 4.341668 5.580987 4.807447 3.763483 3.819164 3.660950 3.285009 6.224321 1.560760 6.605786 3.003807 2.105236 3.927740 3.882977 3.331288 4.910708 0.980653 0.000000 3.786678 2.873127 5.047084 3.806757 4.134643 3.697716 5.130776 0.970152 6.671979 1.804747 6.592050 6.713356 3.531342 3.122142 7.053540 3.139615 7.032076 6.546341 0.000000 3.713836 3.129660 5.043726 3.413344 4.024316 3.470522 4.939513 1.524758 6.064683 2.195542 6.326401 6.310031 3.120317 2.487117 6.801636 2.938692 6.425530 5.878961 0.976071 0.000000 4.758270 4.184653 6.007052 5.192899 4.166210 3.433769 4.995444 3.091288 6.122094 0.984435 6.275970 6.416441 2.740943 3.038923 7.016803 1.770047 6.769161 6.649809 2.775678 3.040957 0.000000 4.774434 4.122242 5.892690 5.456250 4.131332 3.572065 4.950005 3.323351 6.468138 1.548712 6.222550 6.502846 3.220654 3.685176 6.941126 2.287747 7.073733 7.025001 3.223493 3.670632 0.965391 0.000000 3.785085 3.893280 5.073753 2.938601 3.948217 3.291380 4.577972 3.050623 4.788658 3.542157 5.696894 5.404077 2.753818 1.787146 6.167810 3.128228 5.104950 4.445041 2.832053 1.882054 4.072372 4.803712 0.000000 4.652122 4.823602 5.883619 3.652706 4.808678 4.129316 5.343648 3.929121 5.038520 4.299469 6.333456 5.918424 3.438816 2.459609 6.794109 3.848253 5.358209 4.650833 3.597252 2.621198 4.782915 5.588049 0.965757 0.000000 3.194400 3.496585 4.370603 2.118736 3.603581 3.166129 4.168514 3.091199 4.653013 4.064733 5.250916 4.983629 3.067358 2.207667 5.594972 3.585869 4.786235 4.029713 3.150716 2.309916 4.640977 5.250387 0.968207 1.545297 0.000000 5.408450 6.183894 6.308421 5.292850 4.233939 3.497139 4.003756 6.224270 1.808005 5.484953 4.075157 3.470424 2.772239 3.214391 4.947823 3.453645 2.787760 3.186403 6.250997 5.694179 5.087398 5.500064 4.652491 4.899225 4.873319 0.000000 4.677491 5.325336 5.696222 4.625426 3.524489 2.673758 3.500362 5.271827 2.209710 4.516893 3.922838 3.473451 1.798617 2.323108 4.809143 2.484917 3.098967 3.296197 5.293274 4.778214 4.158895 4.591005 3.907751 4.282611 4.175190 0.980889 0.000000 5.794795 6.541631 6.611179 5.886526 4.472301 3.811793 4.168733 6.672702 2.316883 5.774604 4.103007 3.626528 3.217790 3.858379 5.024182 3.741527 3.234419 3.822705 6.737493 6.287165 5.247378 5.525981 5.440849 5.763957 5.662032 0.965233 1.544558 0.000000 3.938411 5.065877 4.455942 2.852496 4.042494 3.945485 3.848380 5.593249 3.213907 6.451983 4.060672 3.431128 4.259421 3.828829 4.158708 5.183846 2.791595 1.814244 5.906992 5.163567 6.754989 7.220393 3.622088 3.725854 2.957443 4.460413 4.280451 5.244551 0.000000 4.405713 5.583562 4.665531 3.314780 4.670977 4.729104 4.386940 6.272250 3.868838 7.306684 4.418478 3.819633 5.183034 4.766468 4.313486 6.100619 3.252488 2.332904 6.647505 5.931557 7.647891 8.077774 4.442160 4.504212 3.692264 5.290577 5.178561 6.035500 0.965544 0.000000 3.016721 4.128453 3.579971 1.889809 3.320470 3.332822 3.273295 4.769179 3.527078 5.817952 3.769543 3.354308 3.869106 3.444208 3.846542 4.725414 3.172476 2.281058 5.176680 4.516047 6.194685 6.599660 3.216120 3.537767 2.419996 4.627053 4.259014 5.357153 0.970428 1.534947 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4513,-1.8002,-.3533;1.8488,-1.8458,-.5103;-.1432,-2.9865,-.7735;.155,-1.5699,1.0191;-.0795,-.6897,-1.1905;.1461,.2605,-.8656;-1.0888,-.7473,-1.4081;3.0774,-.5821,.2517;-2.956,1.662,-.0193;3.3144,1.4103,-.6504;-2.5515,-.7638,-1.7425;-2.97,-.1986,-1.0374;.4741,1.659,-.3656;.6946,1.5205,.5826;-2.9053,-1.6537,-1.6148;1.3295,1.9124,-.7887;-3.4699,.8518,.1908;-3.0189,.4518,.9643;3.5147,.183,.6575;2.8505,.5058,1.2956;3.0168,2.0959,-1.2911;3.1467,1.7009,-2.1624;1.2344,.908,2.1724;1.0589,1.3564,3.0096;.7865,.0514,2.228;-1.9136,3.0618,-.4916;-1.0312,2.6336,-.5034;-2.0893,3.2996,-1.4104;-2.1319,-.4245,2.2821;-2.6895,-1.1165,2.6597;-1.4061,-.8988,1.8462; 0.4986715 0.3853945 0.3108668 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= 3.60D-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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04545556816 -1013.08491328184 -0.039457713679 -1013.08509075211 -0.000177470268 -1013.08524657690 -0.000155824797 -1013.08525709312 -0.000010516218 -1013.08525801943 -0.000000926313 -1013.08525805001 -0.000000030577 -1013.08525806089 -0.000000010879 -1013.08525806090 -0.000000000010 -1013.08525806100 -0.000000000096 -1013.08525806 10 1.009598769088e+03 -4.556100623314e+03 1.455368742998e+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. PT3412.200S Fri Sep 30 02:11:37 2022 -24.65749 -24.65444 -24.65020 -19.16336 -19.14453 -19.13468 -19.13383 -19.13269 -19.12541 -19.12406 -19.12278 -19.11399 -6.86485 -1.20951 -1.16678 -1.16526 -1.06411 -1.03568 -1.02476 -1.02263 -1.01873 -1.01542 -1.00864 -1.00160 -0.99416 -0.59619 -0.58216 -0.55719 -0.54708 -0.54101 -0.53958 -0.53412 -0.53028 -0.52972 -0.52591 -0.52378 -0.51007 -0.50110 -0.44964 -0.43475 -0.43210 -0.42831 -0.42701 -0.41411 -0.40791 -0.40534 -0.40213 -0.39802 -0.39653 -0.38431 -0.38183 -0.37733 -0.37149 -0.34269 -0.33944 -0.33475 -0.33017 -0.32573 -0.32348 -0.32038 -0.31641 -0.00804 0.01734 0.02280 0.02559 0.05241 0.06065 0.06985 0.07154 0.08512 0.10286 0.10595 0.11835 0.11987 0.12589 0.12789 0.12929 0.13878 0.14682 0.15222 0.15584 0.15741 0.16272 0.16768 0.17219 0.17688 0.18287 0.19080 0.19478 0.20114 0.20215 0.20824 0.21013 0.22052 0.22354 0.22712 0.23191 0.23399 0.23907 0.24777 0.25258 0.25409 0.26320 0.26671 0.26851 0.26974 0.27324 0.27914 0.28072 0.28679 0.28971 0.29308 0.29570 0.29871 0.30379 0.31309 0.31973 0.32969 0.34332 0.35004 0.36204 0.37236 0.37997 0.38134 0.38852 0.40115 0.40966 0.42121 0.43045 0.43169 0.44380 0.45963 0.46556 0.47356 0.48162 0.48980 0.50066 0.50335 0.51194 0.52511 0.52731 0.53199 0.54145 0.55051 0.55645 0.55901 0.57061 0.57460 0.58116 0.58204 0.58954 0.59858 0.60408 0.61472 0.62403 0.62716 0.63961 0.64379 0.65416 0.65711 0.66696 0.67777 0.68780 0.69927 0.70021 0.71305 0.71739 0.72504 0.73822 0.74795 0.75589 0.76651 0.76904 0.78389 0.78700 0.79623 0.80722 0.81201 0.82192 0.82910 0.83030 0.84973 0.85680 0.86444 0.86947 0.87923 0.89148 0.89692 0.89957 0.91961 0.92303 0.92816 0.92980 0.94135 0.95299 0.95507 0.96511 0.96632 0.97097 0.97472 0.98702 0.99483 0.99853 1.00375 1.01307 1.01775 1.02348 1.03164 1.03861 1.04656 1.05382 1.05979 1.06325 1.07547 1.07753 1.07953 1.09341 1.09696 1.09818 1.10291 1.11760 1.12372 1.13227 1.13326 1.14603 1.15335 1.15857 1.16995 1.17171 1.18401 1.18794 1.19298 1.20145 1.20844 1.21666 1.22339 1.22711 1.24456 1.25062 1.25614 1.27280 1.28111 1.29373 1.30229 1.31444 1.31994 1.32252 1.34045 1.34422 1.34606 1.35136 1.35953 1.36709 1.37227 1.38575 1.38677 1.39083 1.39993 1.40534 1.41770 1.42380 1.43583 1.44410 1.45091 1.45499 1.46487 1.47582 1.47795 1.49408 1.50235 1.51601 1.52451 1.53043 1.53845 1.55492 1.56339 1.58049 1.58966 1.59510 1.60079 1.60649 1.62024 1.63206 1.64232 1.64641 1.65794 1.66962 1.68422 1.69958 1.70478 1.71900 1.73332 1.75071 1.75882 1.77653 1.78269 1.79768 1.83275 1.84425 1.85501 1.87022 1.87948 1.89716 1.90847 1.92385 1.96505 1.98411 1.99331 2.00102 2.03163 2.04962 2.06648 2.12633 2.14506 2.16516 2.18937 2.19510 2.21376 2.23035 2.23474 2.25523 2.29130 2.30512 2.31893 2.32308 2.34838 2.36817 2.39318 2.41949 2.52998 2.58006 2.63237 2.65066 2.68010 2.70101 2.71359 2.72511 2.74951 2.76063 2.76740 2.79089 2.80807 2.81888 2.82742 2.83239 2.84039 2.85341 2.87862 2.88992 2.91342 2.98417 3.02302 3.04901 3.09166 3.11037 3.12427 3.14804 3.16151 3.17640 3.18516 3.19758 3.20423 3.21149 3.24112 3.25282 3.27123 3.27880 3.29698 3.30626 3.32861 3.34088 3.34980 3.35278 3.37125 3.38095 3.38799 3.39392 3.40686 3.41776 3.42563 3.43657 3.44393 3.45765 3.46077 3.47424 3.48516 3.49833 3.50419 3.50752 3.51259 3.53061 3.55094 3.56447 3.57076 3.59156 3.60235 3.62031 3.62620 3.63857 3.68726 3.71499 3.75401 3.79861 3.80734 3.83246 3.84082 3.85818 3.94424 3.96281 3.97961 4.01344 4.03023 4.04291 4.05696 4.07511 4.08703 4.09988 4.10958 4.11933 4.13817 4.15378 4.15948 4.17362 4.18671 4.20862 4.23872 4.24403 4.27091 4.28766 4.31881 4.33252 4.34575 4.34804 4.35695 4.37648 4.40288 4.41605 4.45166 4.58573 4.63157 4.64063 4.64684 4.64982 4.65728 4.67255 4.68398 4.68988 4.70144 4.71190 4.72752 4.73488 4.74580 4.75008 4.77606 4.78451 4.79636 4.80869 4.83270 4.83783 4.86356 4.87014 4.87406 4.87765 4.89567 4.90746 4.93049 4.95553 4.97684 5.00980 5.01394 5.02293 5.03368 5.04021 5.05439 5.05994 5.07214 5.07581 5.10015 5.13333 5.14475 5.15753 5.16296 5.17392 5.18520 5.19259 5.21176 5.24167 5.24310 5.26038 5.26394 5.27068 5.28996 5.29523 5.29945 5.31037 5.31601 5.32211 5.33114 5.34271 5.34930 5.36264 5.37599 5.38023 5.38787 5.40347 5.40598 5.41281 5.41340 5.43128 5.44749 5.45073 5.47566 5.48086 5.48934 5.49703 5.51962 5.52670 5.53557 5.55401 5.57517 5.58246 5.59451 5.59710 5.60251 5.60741 5.62563 5.63096 5.65336 5.67023 5.67914 5.70034 5.71450 5.72171 5.73550 5.74894 5.75691 5.76315 5.78820 5.80000 5.82182 5.85237 5.85910 5.89988 5.90872 5.92014 5.94315 5.97539 6.09988 6.42930 6.46915 6.49409 6.50388 6.54331 6.59132 6.63950 6.64060 6.64401 6.65363 6.66664 6.71154 6.73633 6.75082 6.76899 6.77469 6.86311 6.89865 6.91302 6.93275 6.94435 6.95244 6.95710 6.98019 6.98347 6.99228 6.99859 7.01430 7.03170 7.03708 7.04139 7.05182 7.07042 7.08691 7.10238 7.12399 7.15162 7.16223 7.16846 7.22511 7.35386 7.37235 7.40157 7.44660 7.46871 7.65656 8.04491 8.05531 14.36051 14.36305 14.37575 14.38073 14.38131 14.38977 14.39100 14.39375 14.40149 14.40554 14.41490 14.42385 14.42969 14.43077 14.43655 14.44192 14.44702 14.45772 14.46291 14.46877 14.47495 14.47998 14.48125 14.49346 14.51867 14.52471 14.60422 14.66700 14.66957 14.67375 14.68090 14.68803 14.69701 14.70473 14.70982 14.77982 14.93429 15.03306 15.05447 15.06588 15.06647 15.07443 15.08171 15.08452 15.09889 15.99668 19.32895 19.34007 19.36443 19.36756 19.37320 19.39022 19.39413 19.41535 19.44046 19.48864 19.51119 19.57204 19.58632 19.63122 19.64669 50.00621 50.01946 50.02907 50.03543 50.04214 50.05744 50.06537 50.10909 50.13225 66.98440 67.06994 67.07674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.297190 -0.438904 -0.469106 -0.490131 -1.290799 0.756867 0.710001 0.336704 0.458809 0.476975 -0.852469 0.537532 -0.906161 0.426964 0.296370 0.469533 -0.896080 0.449929 -0.723903 0.355987 -0.786191 0.284110 -0.631796 0.328031 0.329589 -0.796612 0.492513 0.291692 -0.748380 0.304561 0.427178 -0.00000 -2.0509 1.1260 1.9648 3.0552 -103.4478 -97.6898 -65.7461 12.8175 -2.3048 -7.5411 -14.4865 -8.7286 23.2152 12.8175 -2.3048 -7.5411 -30.8565 -5.4747 36.1101 -30.9456 -60.4030 -18.2238 12.0326 19.2949 3.0195 24.2607 -2752.4306 -1674.7246 -688.9126 97.5616 -108.0919 2.8750 -59.3287 -50.8687 -22.1560 -648.8874 -435.8857 -298.0702 -41.4754 75.7730 51.6437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF308 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0852581 RMSD=2.382e-09 Dipole=-0.2701216,0.0478756,-1.1702798 Quadrupole=2.6063377,3.3333435,-5.9396811,4.982345,5.4225404,16.503699 PG=C01 [X(B1F3H18O9)] 0 0.929103058 -1.2791877707 1.0993757888 0 0.2635813782 -1.4099274376 2.3320649006 0 2.1453041183 -1.9559666004 1.1076487622 0 0.0923918892 -1.8000276973 0.0731401607 0 1.2000175406 0.1652865403 0.8625567026 0 0.3750295532 0.7457226642 0.6580350355 0 1.9408623547 0.3654224826 0.1694047407 0 -1.5716858561 -0.9368558272 2.6405116961 0 0.8636501676 1.8406989131 -2.6383127769 0 -2.1456250044 1.1750886294 2.8644208279 0 2.9923492275 0.7214615518 -0.8400728459 0 2.4836843467 0.8579159864 -1.6853174818 0 -0.8508997447 1.5886335102 0.342010793 0 -1.5167464727 0.92801309 0.0467210308 0 3.5665804568 -0.0398741578 -0.9952005317 0 -1.1915301252 1.9200674933 1.2074814281 0 1.4344057162 1.1209052348 -2.985920327 0 0.8852296235 0.3096979626 -2.9408718464 0 -2.4735450366 -0.5808646293 2.6071104049 0 -2.6756143037 -0.577057757 1.6521925519 0 -1.9154870414 2.1306353338 2.8089226755 0 -1.2236921165 2.2626484162 3.4692045259 0 -2.5342058252 -0.5161537104 -0.2235531606 0 -3.2055811275 -0.5795870853 -0.9148696531 0 -1.8772782552 -1.1984522847 -0.42440143 0 -0.1391633883 3.1242331593 -1.8535929685 0 -0.4107840965 2.6632937496 -1.0314613191 0 0.4314247265 3.845259067 -1.559950114 0 -0.0176100341 -1.2488533741 -2.7234363444 0 0.4090180489 -1.9566201895 -3.2227653104 0 0.0967993665 -1.4963901192 -1.7921116283