Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 9Agua-BF3 CONF272 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:.5511,-1.5961,.4503;.0934,-2.0374,1.6961;1.6924,-2.2935,.0854;-.4645,-1.7801,-.4964;.901,-.151,.5584;.1187,.5193,.4732;1.7152,.2044,-.0114;-1.3867,-1.0335,2.8012;.8278,1.9782,-2.6569;-1.4659,1.2499,3.1946;2.7911,.7501,-.7608;2.3806,1.0578,-1.6234;-.9803,1.5185,.3683;-1.8035,.9748,.2984;3.3648,.0131,-1.0025;-1.0098,1.8877,1.2859;1.5956,1.4564,-2.9789;1.2411,.567,-3.1747;-2.1385,-.4853,3.058;-2.5754,-.9719,3.7648;-1.072,2.1211,3.0039;-.1516,2.0272,3.2711;-3.1444,-.1156,.4562;-2.8229,-.8842,-.0267;-2.9508,-.3237,1.3895;-.4828,2.9415,-1.9787;-.6842,2.4894,-1.1372;-.0536,3.7607,-1.7126;.8157,-1.2126,-3.2665;.1902,-1.3258,-2.5432;1.6301,-1.5921,-2.9211; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212129/Gau-27363.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212129/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #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 CONF272 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 19 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 25 22 24 25 27 28 30 31 1.3987 1.3864 1.4006 1.4908 1.0336 1.0555 1.489 1.4202 0.9653 0.9826 1.7623 1.866 0.975 1.0036 0.9648 1.6163 0.989 0.9896 1.8158 1.7355 1.7348 0.9773 1.832 0.963 1.8627 0.963 0.963 0.9756 0.9762 0.9624 0.963 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 19 7 7 12 6 6 6 14 14 16 9 9 12 8 8 8 10 10 20 10 10 16 14 14 24 19 9 9 27 18 18 30 1 1 1 1 1 1 5 5 5 10 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 21 12 15 15 14 16 27 16 27 27 12 18 18 10 20 25 20 25 25 16 22 22 24 25 25 23 27 28 28 30 31 31 110.1902 108.8616 108.5475 110.6644 108.275 110.2749 116.4277 117.9261 108.7227 164.2041 105.1605 106.8048 105.1965 104.5053 101.9525 107.2708 104.2326 111.7776 125.0432 103.6313 105.4021 96.8766 105.4777 105.1628 98.6654 125.4308 98.1716 120.23 95.05 104.1678 103.1466 101.4146 93.8819 104.0725 164.1344 103.4197 103.8834 104.3485 103.1404 99.6999 103.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 17 11 13 13 17 13 5 5 17 11 13 13 17 13 6 7 9 12 14 16 18 27 6 7 9 12 14 16 18 27 13 11 26 17 23 21 29 26 13 11 26 17 23 21 29 26 8 26 1 4 1 2 5 11 8 26 1 4 1 2 5 11 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.6381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0462 178.6403 174.3064 173.9348 166.4357 171.5492 176.1071 178.3054 177.8184 176.1829 179.5962 170.9232 184.1946 188.4878 176.5868 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 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 16 16 27 27 6 6 14 14 16 16 12 12 18 18 21 21 21 19 19 9 9 12 12 8 10 20 14 24 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 17 17 17 17 10 10 10 10 10 17 17 17 17 19 19 19 23 23 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 26 26 26 26 26 26 26 26 26 26 19 19 19 21 21 29 29 29 29 25 25 25 25 25 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 24 25 24 25 24 25 9 28 9 28 9 28 27 28 27 28 8 20 25 16 22 30 31 30 31 23 23 23 19 19 -82.4675 145.5326 157.9167 25.9167 36.7065 -95.2934 90.8082 -21.0308 -44.6884 -156.5274 3.922 112.3012 -115.1688 140.4779 -111.1429 21.3871 50.5432 -56.5622 161.8921 54.7866 -71.4863 33.1015 34.3515 138.9393 167.3492 -88.063 -35.6821 68.6952 -139.9191 -35.5419 80.7505 -174.8722 8.7475 -99.1276 -104.2912 147.8337 127.1283 19.2532 -35.3862 72.8165 65.4679 173.6706 63.7629 -174.225 -37.6396 6.5046 -98.4349 -34.5549 -139.8397 69.5888 -35.696 -62.782 44.3515 -176.0501 -12.6989 90.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1069.7477682297 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= 9.84D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 42 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00136 0.00251 0.00258 0.00363 0.00481 0.00559 0.00676 0.00810 0.00925 0.01119 0.01350 0.01510 0.01516 0.01727 0.01895 0.01968 0.02437 0.02672 0.02950 0.03681 0.03883 0.04014 0.04207 0.04550 0.04768 0.04893 0.05152 0.05364 0.05523 0.05662 0.05793 0.06013 0.06090 0.06413 0.06631 0.06693 0.07057 0.07189 0.07615 0.07701 0.08257 0.08884 0.08938 0.09444 0.09780 0.10297 0.10788 0.11002 0.11552 0.11699 0.12074 0.12645 0.13232 0.14157 0.15218 0.16287 0.20236 0.21089 0.21184 0.25262 0.26275 0.26913 0.31806 0.35990 0.38427 0.40576 0.43325 0.45163 0.47207 0.47945 0.48682 0.49758 0.51024 0.51293 0.52047 0.52311 0.54148 0.54571 0.54798 0.54858 0.54920 0.55100 0.55476 0.58079 0.71966 1.11006 -5.71803695e-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 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 2.66443 2.63020 2.68393 2.81112 1.94868 1.95384 2.86140 2.83708 1.83718 1.85619 3.41503 3.44348 1.85280 1.88213 1.82575 3.19540 1.86527 1.86557 3.39506 3.37593 3.34630 1.85362 3.42032 1.82452 3.50371 1.82441 1.82788 1.84974 1.85415 1.82400 1.83418 1.82450 1.93937 1.89490 1.88979 1.91993 1.89107 1.92880 2.01721 2.00672 1.90775 2.89782 1.81584 1.91044 1.84926 1.80208 1.84997 1.87405 1.82206 1.94473 2.14111 1.77309 1.83477 1.76201 1.83099 1.84913 1.70808 2.13344 1.72959 2.14848 1.63809 1.83410 1.92483 1.71049 1.62156 1.81133 2.85620 1.74536 1.91531 1.83354 1.84889 1.94667 1.83085 3.14314 3.10162 3.05627 3.05637 2.96890 2.96625 3.05874 3.05071 3.15248 3.12283 3.11140 3.03578 3.00281 3.28730 3.18333 3.02760 -1.22745 2.80685 2.95057 0.70168 0.84587 -1.40302 1.65203 -0.32169 -0.64923 -2.62295 -0.32370 1.58696 -2.37823 1.96794 -2.40458 -0.08658 1.04494 -0.82770 3.04666 1.17403 -1.18974 0.65927 0.65355 2.50256 2.87068 -1.56350 -0.43192 1.37933 -2.31588 -0.50463 1.57048 -2.90146 0.64545 -1.32152 -1.28737 3.02884 2.80190 0.83492 -0.96648 0.94130 0.84382 2.75160 1.26260 -2.92151 -0.49534 -0.09488 -2.05336 -1.43539 2.88069 0.38560 -1.58150 -0.87079 0.98916 -2.87630 -0.47758 1.24986 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00010 0.00014 -0.00004 0.00004 0.00003 -0.00026 0.00001 -0.00001 0.00013 -0.00009 0.00002 -0.00004 0.00002 0.00040 -0.00005 -0.00001 0.00003 0.00034 0.00001 -0.00001 -0.00014 0.00001 -0.00024 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00006 0.00001 -0.00003 0.00002 -0.00012 0.00005 -0.00005 -0.00004 0.00001 0.00017 0.00015 0.00005 -0.00003 0.00034 0.00028 -0.00019 0.00006 -0.00002 -0.00033 -0.00012 0.00001 0.00016 -0.00002 -0.00002 -0.00005 -0.00034 0.00032 0.00013 -0.00025 -0.00002 0.00026 -0.00033 -0.00021 0.00014 -0.00001 -0.00005 -0.00018 -0.00001 0.00033 0.00008 0.00002 -0.00003 0.00001 -0.00019 -0.00014 -0.00029 -0.00030 -0.00013 0.00014 -0.00005 0.00017 0.00000 -0.00005 0.00029 0.00028 0.00026 0.00011 -0.00007 -0.00000 -0.00006 0.00001 -0.00005 0.00002 -0.00009 -0.00012 0.00007 0.00004 0.00008 0.00037 0.00002 0.00002 0.00031 -0.00005 0.00013 0.00012 0.00021 0.00020 0.00030 0.00015 0.00066 0.00051 0.00040 0.00025 -0.00039 -0.00027 -0.00078 -0.00066 -0.00056 -0.00044 0.00029 0.00048 -0.00003 0.00016 0.00024 0.00043 -0.00028 -0.00038 -0.00018 -0.00029 0.00163 0.00135 0.00159 -0.00177 -0.00196 -0.00072 -0.00092 -0.00081 -0.00101 -0.00165 -0.00162 -0.00164 0.00159 0.00121 0.00013 -0.00002 0.00005 -0.00015 0.00000 0.00002 0.00005 0.00008 0.00001 0.00001 0.00010 0.00030 -0.00001 0.00004 -0.00001 -0.00019 0.00005 -0.00000 0.00004 -0.00034 0.00005 0.00002 0.00006 -0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00001 0.00002 -0.00000 0.00011 -0.00003 0.00001 0.00010 -0.00002 -0.00014 -0.00020 0.00002 0.00002 -0.00016 -0.00024 0.00012 -0.00000 0.00022 0.00000 -0.00006 -0.00003 -0.00019 -0.00009 0.00000 0.00014 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00012 0.00029 0.00017 -0.00010 0.00009 -0.00005 -0.00017 -0.00004 -0.00006 0.00012 0.00002 -0.00002 -0.00011 0.00009 0.00024 0.00022 0.00024 0.00029 -0.00017 -0.00000 -0.00019 0.00009 -0.00002 -0.00027 -0.00034 -0.00034 0.00006 -0.00011 -0.00020 -0.00007 -0.00016 -0.00012 -0.00021 -0.00009 -0.00006 -0.00023 -0.00021 0.00007 -0.00008 -0.00016 0.00021 0.00006 -0.00001 0.00024 0.00031 0.00025 0.00032 -0.00010 -0.00003 -0.00024 -0.00017 0.00019 0.00026 0.00002 -0.00006 0.00032 0.00023 0.00029 0.00020 -0.00008 0.00018 -0.00004 0.00022 -0.00035 -0.00010 -0.00007 -0.00016 -0.00027 -0.00036 0.00055 0.00047 0.00043 -0.00016 -0.00004 0.00039 0.00026 0.00032 0.00019 0.00011 0.00004 -0.00001 -0.00013 0.00021 0.00007 0.00005 -0.00005 -0.00000 -0.00003 0.00005 0.00008 -0.00018 0.00002 -0.00001 0.00023 0.00020 0.00001 -0.00000 0.00001 0.00020 -0.00001 -0.00001 0.00007 0.00001 0.00006 0.00001 -0.00008 0.00001 -0.00019 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00006 -0.00000 0.00003 -0.00005 0.00007 -0.00001 0.00018 0.00004 -0.00007 0.00006 0.00020 -0.00033 -0.00017 -0.00002 -0.00003 -0.00011 -0.00002 0.00009 -0.00034 0.00028 0.00013 -0.00023 0.00001 0.00014 -0.00003 -0.00004 0.00004 0.00008 -0.00010 -0.00035 -0.00004 0.00028 0.00021 0.00005 -0.00005 -0.00010 -0.00009 0.00010 -0.00007 -0.00007 0.00016 -0.00004 -0.00005 -0.00002 0.00009 -0.00007 0.00002 -0.00005 -0.00008 0.00017 -0.00018 -0.00020 -0.00013 -0.00015 -0.00017 -0.00019 -0.00018 -0.00018 -0.00016 -0.00017 0.00015 0.00030 -0.00014 0.00023 0.00038 -0.00006 0.00037 0.00043 0.00045 0.00052 0.00020 0.00012 0.00042 0.00034 0.00059 0.00052 -0.00036 -0.00033 -0.00046 -0.00043 -0.00027 -0.00024 0.00022 0.00066 -0.00007 0.00037 -0.00011 0.00033 -0.00035 -0.00054 -0.00046 -0.00065 0.00217 0.00183 0.00201 -0.00194 -0.00201 -0.00033 -0.00066 -0.00049 -0.00082 -0.00154 -0.00157 -0.00165 0.00146 0.00142 2.66451 2.63025 2.68388 2.81112 1.94865 1.95390 2.86148 2.83690 1.83720 1.85618 3.41526 3.44368 1.85281 1.88213 1.82576 3.19560 1.86526 1.86557 3.39513 3.37593 3.34635 1.85363 3.42024 1.82453 3.50352 1.82442 1.82788 1.84975 1.85416 1.82402 1.83418 1.82451 1.93934 1.89490 1.88978 1.91995 1.89106 1.92882 2.01717 2.00678 1.90775 2.89785 1.81579 1.91051 1.84925 1.80227 1.85001 1.87398 1.82212 1.94493 2.14078 1.77292 1.83475 1.76198 1.83088 1.84912 1.70817 2.13310 1.72987 2.14861 1.63786 1.83411 1.92497 1.71045 1.62152 1.81137 2.85628 1.74526 1.91496 1.83350 1.84917 1.94687 1.83090 3.14308 3.10152 3.05618 3.05647 2.96882 2.96619 3.05890 3.05067 3.15243 3.12281 3.11150 3.03571 3.00283 3.28724 3.18326 3.02777 -1.22763 2.80665 2.95043 0.70153 0.84570 -1.40321 1.65185 -0.32187 -0.64939 -2.62311 -0.32355 1.58726 -2.37837 1.96818 -2.40420 -0.08664 1.04530 -0.82726 3.04711 1.17455 -1.18954 0.65940 0.65397 2.50291 2.87127 -1.56298 -0.43228 1.37900 -2.31634 -0.50506 1.57020 -2.90170 0.64566 -1.32086 -1.28745 3.02921 2.80178 0.83526 -0.96683 0.94076 0.84336 2.75095 1.26478 -2.91969 -0.49332 -0.09682 -2.05537 -1.43572 2.88003 0.38511 -1.58233 -0.87233 0.98759 -2.87795 -0.47612 1.25128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001599 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.842549e-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 19 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 25 22 24 25 27 28 30 31 1.41 1.3918 1.4203 1.4876 1.0312 1.0339 1.5142 1.5013 0.9722 0.9823 1.8072 1.8222 0.9805 0.996 0.9661 1.6909 0.9871 0.9872 1.7966 1.7865 1.7708 0.9809 1.81 0.9655 1.8541 0.9654 0.9673 0.9788 0.9812 0.9652 0.9706 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 19 7 7 12 6 6 6 14 14 16 9 9 12 8 8 8 10 10 20 10 10 16 14 14 24 19 9 9 27 18 18 30 1 1 1 1 1 1 5 5 5 10 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 21 12 15 15 14 16 27 16 27 27 12 18 18 10 20 25 20 25 25 16 22 22 24 25 25 23 27 28 28 30 31 31 111.1177 108.5695 108.2769 110.0037 108.3502 110.5119 115.5776 114.9766 109.3062 166.0326 104.0398 109.4602 105.9546 103.2517 105.9952 107.375 104.3962 111.4247 122.6765 101.5907 105.1245 100.956 104.908 105.9476 97.8657 122.2373 99.0979 123.0986 93.8556 105.0864 110.2846 98.0037 92.9086 103.7818 163.6482 100.0016 109.7389 105.0543 105.9338 111.5359 104.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 17 11 13 13 17 13 5 5 17 11 13 13 17 6 7 9 12 14 16 18 27 6 7 9 12 14 16 18 13 11 26 17 23 21 29 26 13 11 26 17 23 21 29 8 26 1 4 1 2 5 11 8 26 1 4 1 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7099 175.1116 175.1173 170.1052 169.9537 175.2531 174.7928 180.6238 178.925 178.2702 173.9374 172.0485 188.3482 182.3916 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 27 27 6 6 16 16 27 27 6 6 14 14 16 16 12 12 18 18 21 21 21 19 19 9 9 12 12 8 10 20 14 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 17 17 17 17 10 10 10 10 10 17 17 17 17 19 19 19 23 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 26 26 26 26 26 26 26 26 26 26 19 19 19 21 21 29 29 29 29 25 25 25 25 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 24 25 24 25 24 25 9 28 9 28 9 28 27 28 27 28 8 20 25 16 22 30 31 30 31 23 23 23 19 -70.3278 160.8205 169.0549 40.2032 48.4646 -80.3871 94.6543 -18.4315 -37.1981 -150.2839 -18.5468 90.9262 -136.2623 112.7549 -137.7721 -4.9606 59.8705 -47.4235 174.5607 67.2667 -68.167 37.7735 37.4458 143.3863 164.4777 -89.5818 -24.7473 79.0296 -132.69 -28.913 89.9817 -166.2413 36.9814 -75.7178 -73.7611 173.5397 160.5368 47.8376 -55.3751 53.9327 48.3471 157.6549 72.3419 -167.3903 -28.3808 -5.4365 -117.6488 -82.2419 165.0511 22.0935 -90.6135 -49.8928 56.6746 -164.7999 -27.3635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0327223178 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:.5511,-1.5961,.4503;.0934,-2.0374,1.6961;1.6924,-2.2935,.0854;-.4645,-1.7801,-.4964;.901,-.151,.5584;.1187,.5193,.4732;1.7152,.2044,-.0114;-1.3867,-1.0335,2.8012;.8278,1.9782,-2.6569;-1.4659,1.2499,3.1946;2.7911,.7501,-.7608;2.3806,1.0578,-1.6234;-.9803,1.5184,.3683;-1.8035,.9748,.2984;3.3648,.0131,-1.0025;-1.0098,1.8877,1.2859;1.5956,1.4564,-2.9789;1.2411,.567,-3.1747;-2.1386,-.4853,3.058;-2.5754,-.9719,3.7648;-1.072,2.1211,3.0039;-.1516,2.0272,3.2711;-3.1444,-.1156,.4562;-2.8229,-.8842,-.0267;-2.9508,-.3237,1.3895;-.4828,2.9415,-1.9787;-.6842,2.4894,-1.1372;-.0535,3.7607,-1.7125;.8157,-1.2126,-3.2665;.1902,-1.3258,-2.5432;1.6301,-1.5921,-2.9211; 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1.933897 6.175813 3.610463 6.517751 0.964794 1.563857 4.798443 5.415584 0.000000 3.907876 4.097724 5.121106 4.114232 2.887331 1.951057 3.455782 3.312365 4.350992 2.063474 4.464321 4.544052 0.989552 1.561623 5.280960 0.000000 4.708331 6.026541 4.843726 4.569686 3.946972 3.869955 3.222997 6.964492 0.982570 6.894051 2.616857 1.616335 4.224086 4.746188 3.019898 5.016282 0.000000 4.277382 5.641385 4.360582 3.948606 3.816704 3.817034 3.219109 6.721569 1.559058 6.954373 2.874518 1.986440 4.288743 4.636652 3.087978 5.168055 0.977310 0.000000 3.907435 3.040566 5.175107 4.136734 3.949482 3.575673 4.974782 0.965271 6.894056 1.866000 6.356939 6.687275 3.548339 3.139974 6.857302 3.169404 7.359208 7.167717 0.000000 4.598984 3.540771 5.787793 4.823583 4.800046 4.507408 5.835527 1.531433 7.843705 2.548060 7.228150 7.597062 4.503605 4.049891 7.680079 4.095516 8.292878 8.067930 0.962957 0.000000 4.792945 4.512300 5.970576 5.276380 3.877535 3.222981 4.531458 3.176748 5.972774 0.974952 5.565578 5.870526 2.705114 3.028028 6.338741 1.734829 6.584173 6.777980 2.816666 3.522220 0.000000 4.645305 4.365933 5.676067 5.365410 3.634750 3.189812 4.193168 3.333843 6.008564 1.528854 5.152355 5.595395 3.061294 3.559989 5.889433 2.167217 6.514678 6.754321 3.210296 3.887611 0.962956 0.000000 3.981089 3.964087 5.317468 3.295483 4.046828 3.324397 4.892562 3.071048 5.463895 3.490127 6.120522 6.018970 2.713177 1.735461 6.671922 3.042702 6.061264 5.734349 2.813831 3.464653 3.973442 4.633795 0.000000 3.481182 3.578080 4.731455 2.566240 3.840212 3.297449 4.666914 3.175223 5.332875 4.095448 5.892972 5.779110 3.053545 2.144903 6.328157 3.562814 5.806683 5.341616 3.184732 3.800543 4.613207 5.146601 0.962965 0.000000 3.842462 3.506804 5.209587 3.443750 3.944198 3.312448 4.900331 2.223352 5.995840 2.817766 6.224643 6.277776 2.884321 2.047651 6.761803 2.944218 6.551442 6.260811 1.862726 2.490625 3.480409 4.111305 0.975602 1.528386 0.000000 5.249604 6.214884 6.032992 4.948809 4.232566 3.498646 4.024019 6.282130 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4.889623 5.281171 0.000000 4.679885 5.326190 5.700559 4.634869 3.525176 2.673059 3.499928 5.322352 2.201004 4.538504 3.921401 3.467895 1.796590 2.344685 4.805138 2.473355 3.086674 3.269557 5.325160 6.276183 4.143941 4.570037 3.956957 4.169267 4.415577 0.981173 0.000000 5.787734 6.531627 6.605175 5.891537 4.461793 3.802654 4.158633 6.709270 2.318553 5.775823 4.096167 3.623914 3.211051 3.877598 5.018660 3.720004 3.238978 3.816526 6.753768 7.707184 5.214298 5.477006 5.495997 5.666533 5.953738 0.965221 1.544769 0.000000 3.934551 5.044165 4.496601 2.843082 4.026017 3.895679 3.850390 5.557587 3.196716 6.413015 4.080889 3.444976 4.169537 3.736632 4.193445 5.095693 2.788115 1.809955 5.876237 6.627926 6.672836 7.157478 3.651258 2.964789 4.428459 4.414740 4.211907 5.204423 0.000000 3.012740 4.107371 3.619780 1.877742 3.304537 3.286142 3.274873 4.730576 3.517024 5.786909 3.785808 3.363620 3.790403 3.359433 3.873299 4.648925 3.168340 2.276524 5.144322 5.880664 6.124292 6.549695 3.247231 2.433771 3.873359 4.595101 4.205874 5.324876 0.970605 0.000000 4.412168 5.567528 4.729498 3.291092 4.677049 4.697115 4.419904 6.220806 3.869689 7.266394 4.480365 3.871086 5.102786 4.672063 4.394803 6.020836 3.271145 2.343299 6.600199 7.295172 7.570547 8.026783 4.442337 3.674829 5.189226 5.259145 5.124102 6.016990 0.965486 1.534978 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:.459,-1.7791,-.3636;1.8598,-1.7804,-.524;-.0978,-2.9747,-.8084;.1614,-1.5865,1.0118;-.1029,-.6689,-1.1789;.0962,.2821,-.8335;-1.1113,-.7509,-1.3922;3.0677,-.5672,.2281;-3.0352,1.594,.0328;3.2522,1.515,-.6706;-2.5771,-.8047,-1.7122;-3.0012,-.2591,-.9949;.3802,1.6751,-.3124;.629,1.518,.6298;-2.9011,-1.7062,-1.5868;1.2208,1.9609,-.7439;-3.5162,.7651,.248;-3.0379,.3832,1.0145;3.4996,.2243,.5917;4.3787,-.059,.8732;2.894,2.202,-1.2714;3.0188,1.8478,-2.1608;1.3026,.9461,2.1824;.8377,.099,2.227;2.1656,.7176,1.781;-2.0363,3.0259,-.4341;-1.1445,2.6169,-.4402;-2.2113,3.2594,-1.3542;-2.0791,-.424,2.3202;-1.3568,-.891,1.8705;-2.5891,-1.1177,2.7572; 0.5032683 0.3833588 0.3084600 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= 1.08D-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 2.00055733e+00 -2.76578877e-01 -1.44409019e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001267150 0.007291177 0.000667172 -0.004799662 -0.001182524 0.009556538 0.007843409 -0.003878869 -0.003353079 -0.005706547 0.000180175 -0.007546367 0.000431633 0.002010830 0.000507225 0.001610989 -0.002524412 -0.000128883 -0.003429967 -0.002816855 0.001939816 0.004526207 -0.003072372 -0.002480443 -0.001204104 0.001134538 -0.000019654 -0.001860357 -0.003280910 0.000070674 0.002489178 0.001421371 -0.000897948 0.000826066 0.000060752 0.000676877 -0.001401160 0.002091827 -0.000760266 0.000046993 0.000631460 -0.000015785 0.001830022 -0.001243325 -0.000168126 -0.000153811 0.000066293 -0.001339409 0.001209597 0.001325253 -0.001868575 -0.000890241 -0.002010926 -0.000956330 -0.001386777 0.003142277 -0.001379765 -0.001758334 -0.000968682 0.002504472 -0.001019399 0.002437776 0.000285153 0.002971369 0.000896505 0.001367937 -0.001861798 0.001607555 -0.000843023 0.001003052 -0.002997239 -0.002500483 0.000543982 -0.000120030 0.003292461 -0.000510017 -0.000502148 -0.002854462 -0.001211993 -0.002217173 0.003942975 0.001045044 0.003506117 0.000268693 -0.000191877 0.001821395 -0.003692930 -0.004117568 -0.001008743 0.005028306 0.003858923 -0.001801092 0.000697230 0.009556538 0.002693365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03857907033 -1013.03858440115 -0.000005330819 -1013.03858437805 0.000000023100 -1013.03858447537 -0.000000097319 -1013.03858447657 -0.000000001197 -1013.03858447657 0.000000000000 -1013.03858447663 -0.000000000068 -1013.03858448 7 1.009731590357e+03 -4.555058984505e+03 1.454784740417e+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) PT36905.200S Fri Sep 30 00:27:21 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 1.056461 -0.445730 -0.457784 -0.437504 -1.017448 0.611192 0.622765 0.316950 0.439458 0.376475 -0.765516 0.468936 -0.901789 0.433103 0.319384 0.437801 -0.818318 0.379648 -0.655984 0.359184 -0.665900 0.303699 -0.669317 0.310683 0.373171 -0.730102 0.421338 0.309504 -0.571254 0.305164 0.291731 -0.00000 -24.65866 -24.65773 -24.65229 -19.16508 -19.14087 -19.13491 -19.13316 -19.13238 -19.12775 -19.12618 -19.12376 -19.11381 -6.87542 -1.21362 -1.17014 -1.16865 -1.06609 -1.03418 -1.02601 -1.02423 -1.01936 -1.01490 -1.01240 -1.00343 -0.99490 -0.59991 -0.58391 -0.55401 -0.55351 -0.54173 -0.54086 -0.53460 -0.53107 -0.52969 -0.52749 -0.52509 -0.51437 -0.50444 -0.44564 -0.43361 -0.43276 -0.43006 -0.42432 -0.42052 -0.40819 -0.40688 -0.40412 -0.39830 -0.39644 -0.38517 -0.38174 -0.37930 -0.37193 -0.34192 -0.33548 -0.33471 -0.32967 -0.32569 -0.32335 -0.32274 -0.31586 -0.00672 0.01514 0.02549 0.02665 0.05384 0.06586 0.07004 0.07560 0.08490 0.09778 0.10961 0.12022 0.12521 0.12736 0.12855 0.13772 0.14273 0.14592 0.15456 0.15608 0.16347 0.16822 0.16940 0.17564 0.18265 0.18673 0.19091 0.19847 0.20040 0.20818 0.20986 0.21837 0.22230 0.23002 0.23546 0.23894 0.24130 0.25116 0.25548 0.25781 0.26532 0.26746 0.27011 0.27309 0.27694 0.28080 0.28340 0.28452 0.28942 0.29748 0.29843 0.30447 0.31308 0.31854 0.32509 0.33347 0.34568 0.34968 0.35874 0.38056 0.38364 0.38706 0.39936 0.40873 0.41487 0.42701 0.43946 0.45208 0.45889 0.46659 0.48777 0.49920 0.50277 0.52069 0.52321 0.53739 0.54848 0.55559 0.56452 0.57127 0.57904 0.58367 0.58997 0.60232 0.60498 0.62099 0.62301 0.63897 0.64289 0.65868 0.67390 0.68532 0.69974 0.72037 0.73266 0.78181 0.93829 0.95338 0.95796 0.96062 0.96619 0.98004 0.98596 0.99202 0.99967 1.00156 1.02841 1.03212 1.03528 1.04256 1.04806 1.06478 1.07289 1.07811 1.08621 1.09048 1.09972 1.10145 1.12017 1.12784 1.13610 1.14717 1.15654 1.18680 1.19904 1.23736 1.24513 1.25517 1.27049 1.27283 1.28689 1.29766 1.30523 1.30993 1.31332 1.32802 1.33537 1.34128 1.34639 1.35973 1.36261 1.37122 1.37716 1.38802 1.39338 1.40313 1.40810 1.42054 1.42636 1.43845 1.45065 1.45483 1.47073 1.47725 1.48937 1.49778 1.51616 1.52181 1.54285 1.55558 1.55819 1.56737 1.59197 1.60149 1.61134 1.61499 1.63307 1.65007 1.66037 1.66967 1.68840 1.69335 1.72399 1.73358 1.76273 1.77513 1.78989 1.81574 1.82278 1.84052 1.91621 1.99262 2.01077 2.02166 2.02465 2.02763 2.03523 2.05160 2.05854 2.09417 2.18125 2.21893 2.23218 2.25611 2.27255 2.27638 2.30113 2.31635 2.33901 2.35596 2.37242 2.39127 2.39605 2.42684 2.46238 2.51532 2.55144 2.56553 2.60062 2.61013 2.63786 2.67457 2.69650 2.70402 2.72334 2.72786 2.76025 2.77275 2.78431 2.81360 2.83478 2.86685 2.88925 2.94251 3.07017 3.07728 3.08655 3.08924 3.10188 3.10508 3.12486 3.13147 3.13608 3.14353 3.15350 3.16565 3.17470 3.18234 3.18577 3.20379 3.22770 3.26716 3.29934 3.30698 3.31462 3.32041 3.32937 3.34476 3.34657 3.35129 3.46571 3.61939 3.68801 3.69099 3.71124 3.72233 3.73457 3.73709 3.74733 3.77615 3.79503 3.79587 3.82290 3.82850 3.83349 3.84196 3.87493 3.88572 3.90071 3.90144 3.91592 3.92727 3.93338 3.94276 3.94669 3.95060 3.96755 3.97556 4.08033 4.23318 4.24653 4.38272 4.64710 4.65421 4.97891 5.00990 5.01292 5.01870 5.02235 5.03177 5.05766 5.07602 5.12613 5.36376 5.37503 5.38746 5.39524 5.40384 5.45272 5.46778 5.50407 5.57072 5.63196 5.63924 5.64618 5.65915 5.67009 5.69327 5.71370 5.73612 5.79874 6.31319 6.32335 6.35185 6.40367 6.41515 6.44251 6.48360 6.64418 6.66520 14.55172 49.87356 49.88355 49.89219 49.90327 49.90959 49.92283 49.93772 49.96034 49.98582 66.82772 66.84187 66.84908 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 1.030855 -0.424977 -0.420723 -0.435777 -0.977301 0.625886 0.611614 0.323291 0.407909 0.392771 -0.769060 0.446151 -0.876460 0.396347 0.327117 0.455008 -0.786119 0.390804 -0.678475 0.361990 -0.706073 0.313191 -0.660481 0.307910 0.367059 -0.724424 0.410352 0.309119 -0.677256 0.335073 0.324682 -0.00000 1.70222488e+00 -8.11557260e-01 -7.02618399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3266 -2.0628 -1.7859 5.1151 -70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668 14.4107 -17.3026 2.8918 9.0037 -0.1318 -17.9668 153.5822 -18.6106 -20.0337 -34.7359 -68.1494 9.7455 1.5363 -9.8019 -11.9407 12.9594 -2040.7886 -1701.1213 -857.9244 75.0576 66.0406 -3.2517 -85.6225 -114.6535 -125.7096 -656.9438 -425.4616 -337.1804 -70.4076 61.6161 25.1412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0385845 1.206E-9 1.249E-5 -5.3204022,0.1900315,5.1303707,9.7274458,-11.5202192,10.5371056 C01 [X(B1F3H18O9)] 0.0270811 -0.6720202 1.8967137 0.000026899 0.000031595 -0.000016254 0.000001703 0.000003157 0.000024462 0.000003811 0.000010048 0.000014142 0.000010618 0.000001190 0.000004402 -0.000020184 -0.000010308 0.000011116 0.000007698 -0.000002717 0.000003910 0.000009834 0.000015400 -0.000015779 0.000008524 0.000004164 0.000007741 -0.000001976 -0.000006246 -0.000000720 0.000031703 -0.000002860 0.000007501 0.000002074 0.000003789 0.000009198 -0.000009446 0.000005548 0.000001817 -0.000004422 0.000007375 0.000003453 -0.000006058 -0.000013657 -0.000012719 0.000004043 0.000019738 0.000004179 -0.000007433 -0.000007839 -0.000009947 -0.000000305 0.000007164 -0.000014107 0.000004980 -0.000012494 0.000002700 -0.000023965 0.000000254 -0.000013024 0.000005771 0.000000926 0.000003957 -0.000030838 0.000005292 -0.000005227 -0.000015588 0.000007697 -0.000004218 -0.000007498 0.000019699 0.000005451 0.000006450 -0.000017474 0.000008258 0.000019360 -0.000044318 -0.000010875 -0.000014681 -0.000005929 -0.000004297 -0.000011984 0.000002701 -0.000013122 -0.000016658 -0.000001569 -0.000007448 0.000010111 -0.000016023 0.000010768 0.000002977 -0.000004547 -0.000000272 0.000014482 0.000000242 0.000004956 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:.9449,-1.3769,.8748;.3426,-1.5564,2.1369;2.1359,-2.0911,.7814;.0367,-1.8138,-.126;1.2512,.0689,.7054;.4342,.6853,.5793;1.9566,.2837,-.0194;-1.4052,-1.0923,2.6127;.7734,1.9694,-2.6631;-1.9051,1.0931,3.0017;2.9564,.657,-1.0754;2.3986,.8608,-1.875;-.7692,1.5824,.3801;-1.4787,.9523,.1085;3.4824,-.1189,-1.3093;-1.0381,1.8811,1.2818;1.2805,1.2417,-3.085;.6887,.4604,-3.0446;-2.2745,-.6641,2.6912;-2.7799,-1.2019,3.3136;-1.6426,2.0357,2.939;-.9066,2.1331,3.5561;-2.6269,-.4031,-.0813;-1.9994,-1.068,-.3971;-2.6726,-.5649,.883;-.1217,3.2414,-1.7429;-.3694,2.7304,-.9428;.4967,3.9132,-1.4299;-.315,-1.0313,-2.8366;-.1361,-1.3495,-1.9372;-.0158,-1.7434,-3.4159; Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 9Agua-BF3 CONF272 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:.9449,-1.3769,.8748;.3426,-1.5564,2.1369;2.1359,-2.0911,.7814;.0367,-1.8138,-.126;1.2512,.0689,.7054;.4342,.6853,.5793;1.9566,.2837,-.0194;-1.4052,-1.0923,2.6127;.7734,1.9694,-2.6631;-1.9051,1.0931,3.0017;2.9564,.657,-1.0754;2.3986,.8608,-1.875;-.7692,1.5824,.3801;-1.4787,.9523,.1085;3.4824,-.1189,-1.3093;-1.0381,1.8811,1.2818;1.2805,1.2417,-3.085;.6887,.4604,-3.0446;-2.2745,-.6641,2.6912;-2.7799,-1.2019,3.3136;-1.6426,2.0357,2.939;-.9066,2.1331,3.5561;-2.6269,-.4031,-.0813;-1.9994,-1.068,-.3971;-2.6726,-.5649,.883;-.1217,3.2414,-1.7429;-.3694,2.7304,-.9428;.4967,3.9132,-1.4299;-.315,-1.0313,-2.8366;-.1361,-1.3495,-1.9372;-.0158,-1.7434,-3.4159; Optimization 9Agua-BF3 CONF272 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/CONF272/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 19 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 25 22 24 25 27 28 30 31 1.41 1.3918 1.4203 1.4876 1.0312 1.0339 1.5142 1.5013 0.9722 0.9823 1.8072 1.8222 0.9805 0.996 0.9661 1.6909 0.9871 0.9872 1.7966 1.7865 1.7708 0.9809 1.81 0.9655 1.8541 0.9654 0.9673 0.9788 0.9812 0.9652 0.9706 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 19 7 7 12 6 6 6 14 14 16 9 9 12 8 8 8 10 10 20 10 10 16 14 14 24 19 9 9 27 18 18 30 1 1 1 1 1 1 5 5 5 10 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 21 12 15 15 14 16 27 16 27 27 12 18 18 10 20 25 20 25 25 16 22 22 24 25 25 23 27 28 28 30 31 31 111.1177 108.5695 108.2769 110.0037 108.3502 110.5119 115.5776 114.9766 109.3062 166.0326 104.0398 109.4602 105.9546 103.2517 105.9952 107.375 104.3962 111.4247 122.6765 101.5907 105.1245 100.956 104.908 105.9476 97.8657 122.2373 99.0979 123.0986 93.8556 105.0864 110.2846 98.0037 92.9086 103.7818 163.6482 100.0016 109.7389 105.0543 105.9338 111.5359 104.8999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 17 11 13 13 17 13 5 5 17 11 13 13 17 13 6 7 9 12 14 16 18 27 6 7 9 12 14 16 18 27 13 11 26 17 23 21 29 26 13 11 26 17 23 21 29 26 8 26 1 4 1 2 5 11 8 26 1 4 1 2 5 11 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7099 175.1116 175.1173 170.1052 169.9537 175.2531 174.7928 180.6238 178.925 178.2702 173.9374 172.0485 188.3482 182.3916 173.4689 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 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 16 16 27 27 6 6 14 14 16 16 12 12 18 18 21 21 21 19 19 9 9 12 12 8 10 20 14 24 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 17 17 17 17 10 10 10 10 10 17 17 17 17 19 19 19 23 23 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 26 26 26 26 26 26 26 26 26 26 19 19 19 21 21 29 29 29 29 25 25 25 25 25 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 24 25 24 25 24 25 9 28 9 28 9 28 27 28 27 28 8 20 25 16 22 30 31 30 31 23 23 23 19 19 -70.3278 160.8205 169.0549 40.2032 48.4646 -80.3871 94.6543 -18.4315 -37.1981 -150.2839 -18.5468 90.9262 -136.2623 112.7549 -137.7721 -4.9606 59.8705 -47.4235 174.5607 67.2667 -68.167 37.7735 37.4458 143.3863 164.4777 -89.5818 -24.7473 79.0296 -132.69 -28.913 89.9817 -166.2413 36.9814 -75.7178 -73.7611 173.5397 160.5368 47.8376 -55.3751 53.9327 48.3471 157.6549 72.3419 -167.3903 -28.3808 -5.4365 -117.6488 -82.2419 165.0511 22.0935 -90.6135 -49.8928 56.6746 -164.7999 -27.3635 71.6119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00028 0.00052 0.00085 0.00155 0.00189 0.00276 0.00295 0.00342 0.00387 0.00443 0.00488 0.00534 0.00657 0.00674 0.00703 0.00746 0.00771 0.00837 0.00881 0.01038 0.01062 0.01098 0.01157 0.01195 0.01292 0.01319 0.01329 0.01404 0.01507 0.01572 0.01613 0.01648 0.01711 0.01764 0.01795 0.01864 0.02033 0.02167 0.02275 0.02341 0.02558 0.02791 0.03001 0.03413 0.03997 0.04334 0.04461 0.05196 0.05696 0.06135 0.06308 0.06610 0.06722 0.07134 0.08378 0.09090 0.09688 0.11445 0.14665 0.18755 0.19331 0.19505 0.26850 0.27470 0.29115 0.33413 0.34151 0.39204 0.40265 0.42208 0.43522 0.45461 0.45771 0.46036 0.46695 0.47214 0.49136 0.49577 0.50807 0.52108 0.52358 0.52580 0.52645 0.52658 0.52788 0.78360 Angle between quadratic step and forces= 79.72 degrees. 1 2 3 0.00094035 0.00000226 0.00000000 0.00000349 0.00000096 0.00000096 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 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 2.66443 2.63020 2.68393 2.81112 1.94868 1.95384 2.86140 2.83708 1.83718 1.85619 3.41503 3.44348 1.85280 1.88213 1.82575 3.19540 1.86527 1.86557 3.39506 3.37593 3.34630 1.85362 3.42032 1.82452 3.50371 1.82441 1.82788 1.84974 1.85415 1.82400 1.83418 1.82450 1.93937 1.89490 1.88979 1.91993 1.89107 1.92880 2.01721 2.00672 1.90775 2.89782 1.81584 1.91044 1.84926 1.80208 1.84997 1.87405 1.82206 1.94473 2.14111 1.77309 1.83477 1.76201 1.83099 1.84913 1.70808 2.13344 1.72959 2.14848 1.63809 1.83410 1.92483 1.71049 1.62156 1.81133 2.85620 1.74536 1.91531 1.83354 1.84889 1.94667 1.83085 3.14314 3.10162 3.05627 3.05637 2.96890 2.96625 3.05874 3.05071 3.15248 3.12283 3.11140 3.03578 3.00281 3.28730 3.18333 3.02760 -1.22745 2.80685 2.95057 0.70168 0.84587 -1.40302 1.65203 -0.32169 -0.64923 -2.62295 -0.32370 1.58696 -2.37823 1.96794 -2.40458 -0.08658 1.04494 -0.82770 3.04666 1.17403 -1.18974 0.65927 0.65355 2.50256 2.87068 -1.56350 -0.43192 1.37933 -2.31588 -0.50463 1.57048 -2.90146 0.64545 -1.32152 -1.28737 3.02884 2.80190 0.83492 -0.96648 0.94130 0.84382 2.75160 1.26260 -2.92151 -0.49534 -0.09488 -2.05336 -1.43539 2.88069 0.38560 -1.58150 -0.87079 0.98916 -2.87630 -0.47758 1.24986 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00000 -0.00001 -0.00014 -0.00013 0.00022 0.00042 -0.00072 0.00001 -0.00001 0.00021 0.00014 -0.00000 0.00003 -0.00001 -0.00004 0.00004 -0.00006 0.00015 -0.00030 0.00053 0.00003 -0.00022 0.00000 -0.00032 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00011 0.00000 0.00000 0.00001 0.00007 0.00002 -0.00001 0.00017 -0.00007 -0.00034 0.00013 0.00041 0.00003 -0.00013 0.00004 0.00050 0.00007 0.00009 -0.00053 -0.00010 -0.00012 -0.00041 -0.00069 -0.00002 -0.00010 -0.00161 0.00160 0.00081 -0.00054 0.00010 0.00056 0.00053 0.00038 -0.00007 -0.00014 -0.00005 0.00024 -0.00003 0.00058 -0.00097 0.00006 0.00013 -0.00018 -0.00007 0.00012 0.00025 0.00012 0.00026 -0.00020 0.00016 -0.00030 0.00051 0.00016 0.00003 -0.00030 -0.00055 0.00025 0.00018 0.00013 0.00027 0.00021 0.00019 0.00014 0.00002 -0.00032 -0.00012 -0.00046 0.00030 0.00036 0.00009 0.00038 0.00045 0.00017 0.00039 0.00061 0.00096 0.00119 0.00180 0.00180 0.00174 0.00174 0.00162 0.00162 -0.00118 -0.00121 -0.00124 -0.00127 -0.00057 -0.00060 -0.00050 -0.00070 -0.00065 -0.00084 -0.00047 -0.00066 0.00031 0.00036 -0.00019 -0.00014 0.01222 0.01048 0.01199 -0.01154 -0.01198 -0.00071 -0.00079 -0.00093 -0.00101 -0.00763 -0.00806 -0.00789 0.00739 0.00803 0.00014 -0.00000 -0.00001 -0.00014 -0.00013 0.00022 0.00042 -0.00072 0.00001 -0.00001 0.00021 0.00014 -0.00000 0.00003 -0.00001 -0.00004 0.00004 -0.00006 0.00015 -0.00030 0.00053 0.00003 -0.00022 0.00000 -0.00032 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00011 0.00000 0.00000 0.00001 0.00007 0.00002 -0.00001 0.00017 -0.00007 -0.00035 0.00013 0.00041 0.00003 -0.00013 0.00004 0.00050 0.00007 0.00009 -0.00053 -0.00010 -0.00012 -0.00041 -0.00070 -0.00003 -0.00010 -0.00161 0.00160 0.00081 -0.00054 0.00010 0.00056 0.00053 0.00038 -0.00007 -0.00014 -0.00005 0.00024 -0.00003 0.00058 -0.00097 0.00006 0.00013 -0.00018 -0.00007 0.00012 0.00025 0.00012 0.00026 -0.00020 0.00016 -0.00030 0.00051 0.00016 0.00003 -0.00030 -0.00055 0.00025 0.00018 0.00013 0.00027 0.00021 0.00019 0.00014 0.00002 -0.00032 -0.00012 -0.00046 0.00030 0.00036 0.00009 0.00038 0.00045 0.00017 0.00039 0.00061 0.00096 0.00119 0.00180 0.00180 0.00174 0.00174 0.00162 0.00162 -0.00118 -0.00121 -0.00124 -0.00127 -0.00057 -0.00060 -0.00050 -0.00070 -0.00065 -0.00084 -0.00047 -0.00066 0.00031 0.00036 -0.00019 -0.00014 0.01222 0.01048 0.01199 -0.01154 -0.01198 -0.00071 -0.00079 -0.00093 -0.00101 -0.00763 -0.00806 -0.00789 0.00739 0.00803 2.66457 2.63020 2.68392 2.81098 1.94855 1.95406 2.86181 2.83637 1.83720 1.85619 3.41524 3.44362 1.85280 1.88216 1.82574 3.19536 1.86531 1.86552 3.39521 3.37563 3.34683 1.85365 3.42010 1.82452 3.50339 1.82440 1.82788 1.84973 1.85414 1.82400 1.83417 1.82450 1.93926 1.89490 1.88979 1.91994 1.89114 1.92881 2.01720 2.00689 1.90768 2.89747 1.81596 1.91085 1.84929 1.80195 1.85000 1.87454 1.82213 1.94482 2.14058 1.77299 1.83465 1.76160 1.83029 1.84911 1.70798 2.13183 1.73119 2.14929 1.63755 1.83421 1.92539 1.71102 1.62194 1.81126 2.85606 1.74531 1.91554 1.83352 1.84948 1.94570 1.83091 3.14326 3.10144 3.05620 3.05650 2.96915 2.96637 3.05900 3.05051 3.15264 3.12253 3.11191 3.03594 3.00285 3.28699 3.18278 3.02785 -1.22727 2.80698 2.95083 0.70189 0.84606 -1.40288 1.65205 -0.32201 -0.64935 -2.62341 -0.32340 1.58733 -2.37814 1.96833 -2.40413 -0.08641 1.04533 -0.82708 3.04762 1.17521 -1.18794 0.66107 0.65529 2.50430 2.87229 -1.56188 -0.43310 1.37812 -2.31712 -0.50590 1.56991 -2.90205 0.64494 -1.32222 -1.28803 3.02799 2.80143 0.83427 -0.96616 0.94166 0.84363 2.75145 1.27482 -2.91103 -0.48335 -0.10642 -2.06534 -1.43610 2.87989 0.38467 -1.58251 -0.87842 0.98110 -2.88419 -0.47020 1.25789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.004727 0.000940 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.591855e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.5245062801 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) -0.0330591087 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.409957 0.000000 1.391842 2.310687 0.000000 1.420277 2.297955 2.303662 0.000000 1.487582 2.348707 2.335337 2.389713 0.000000 2.144952 2.731232 3.262628 2.626957 1.031199 0.000000 2.140278 3.262008 2.512567 2.845482 1.033929 1.684452 0.000000 2.936696 1.869870 4.109791 3.178050 3.470260 3.267695 4.485852 0.000000 4.872763 5.971327 5.496233 4.614335 3.897039 3.503864 3.351214 6.477171 0.000000 4.329813 3.580466 5.603429 4.690727 4.035424 3.392151 4.969414 2.275331 6.327041 0.000000 3.462091 4.695728 3.416560 3.940888 2.534654 3.016617 1.501321 5.973692 3.001435 6.359767 0.000000 3.831660 5.115173 3.979799 3.973741 2.932864 3.148484 1.992849 6.198554 2.119314 6.508257 0.995982 0.000000 3.455516 3.764921 4.700559 3.527030 2.545349 1.514187 3.045695 3.541627 3.433666 2.898695 4.105424 3.954844 0.000000 3.447631 3.704719 4.772852 3.162682 2.930745 1.988029 3.502094 3.233674 3.713210 2.927809 4.599837 4.356114 0.987059 0.000000 3.576556 4.878642 3.173898 4.018171 3.012006 3.674892 2.038105 6.341752 3.678674 7.005616 0.966147 1.566660 4.881029 5.269724 0.000000 3.835687 3.801783 5.109078 4.097450 2.976152 2.022669 3.634993 3.278223 4.341821 2.080977 4.796935 4.776730 0.987219 1.559945 5.581100 0.000000 4.759116 5.998066 5.175683 4.431511 3.967748 3.801669 3.282135 6.717400 0.982255 6.871488 2.681179 1.690930 4.040296 4.230261 3.138871 4.985342 0.000000 4.336224 5.570928 4.821068 3.757036 3.812080 3.639769 3.284867 6.228964 1.558767 6.609482 3.009743 2.109942 3.887510 3.857647 3.339394 4.870093 0.980893 0.000000 3.764508 2.819977 5.013443 3.820938 4.112301 3.690201 5.113436 0.972195 6.700155 1.822210 6.579776 6.709079 3.557190 3.148951 7.031502 3.161081 7.045066 6.553118 0.000000 4.455612 3.355611 5.600678 4.487575 4.966666 4.622598 5.979162 1.546977 7.642209 2.475797 7.458108 7.615270 4.516739 4.075073 7.858770 4.082474 7.962365 7.431070 0.965492 0.000000 4.754192 4.181797 5.996902 5.199322 4.151151 3.421281 4.977592 3.153897 6.101218 0.980460 6.258359 6.394243 2.741613 3.035210 6.996878 1.770783 6.742673 6.612112 2.783758 3.451912 0.000000 4.789308 4.145666 5.899064 5.479530 4.128388 3.571411 4.939860 3.397292 6.444130 1.544703 6.208988 6.483755 3.226293 3.688833 6.928648 2.291966 7.048507 6.993666 3.231612 3.832808 0.965437 0.000000 3.823657 3.881821 5.126219 3.014482 3.985206 3.315371 4.635115 3.037292 4.884309 3.501994 5.769338 5.483649 2.757968 1.786463 6.238012 3.098327 5.195709 4.529941 2.806892 3.490918 4.004811 4.756271 0.000000 3.222121 3.484923 4.420004 2.185302 3.615907 3.154374 4.197601 3.067969 4.695637 4.028718 5.291088 5.024613 3.023624 2.146686 5.637678 3.526999 4.828787 4.070806 3.126641 3.794205 4.570516 5.202759 0.967270 0.000000 3.707474 3.412677 5.045863 3.149274 3.978626 3.362645 4.792038 2.208200 5.556253 2.797591 6.083845 5.946044 2.913223 2.080154 6.548943 2.968700 5.885172 5.270245 1.854084 2.514933 3.471441 4.188451 0.978840 1.531288 0.000000 5.414722 6.187710 6.317012 5.309882 4.236067 3.497957 4.004750 6.276931 1.807157 5.505188 4.074213 3.469394 2.771052 3.241831 4.946640 3.440858 2.786815 3.175695 6.288747 7.237240 5.068303 5.470275 4.724388 4.889623 5.281171 0.000000 4.679885 5.326190 5.700559 4.634869 3.525176 2.673059 3.499928 5.322352 2.201004 4.538504 3.921401 3.467895 1.796590 2.344685 4.805138 2.473355 3.086674 3.269557 5.325160 6.276183 4.143941 4.570037 3.956957 4.169267 4.415577 0.981173 0.000000 5.787734 6.531627 6.605175 5.891537 4.461793 3.802654 4.158633 6.709270 2.318553 5.775823 4.096167 3.623914 3.211051 3.877598 5.018660 3.720004 3.238978 3.816526 6.753768 7.707184 5.214298 5.477006 5.495997 5.666533 5.953738 0.965221 1.544769 0.000000 3.934551 5.044165 4.496601 2.843082 4.026017 3.895679 3.850390 5.557587 3.196716 6.413015 4.080889 3.444976 4.169537 3.736632 4.193445 5.095693 2.788115 1.809955 5.876237 6.627926 6.672836 7.157478 3.651258 2.964789 4.428459 4.414740 4.211907 5.204423 0.000000 3.012740 4.107371 3.619780 1.877742 3.304537 3.286142 3.274873 4.730576 3.517024 5.786909 3.785808 3.363620 3.790403 3.359433 3.873299 4.648925 3.168340 2.276524 5.144322 5.880664 6.124292 6.549695 3.247231 2.433771 3.873359 4.595101 4.205874 5.324876 0.970605 0.000000 4.412168 5.567528 4.729498 3.291092 4.677049 4.697115 4.419904 6.220806 3.869689 7.266394 4.480365 3.871086 5.102786 4.672063 4.394803 6.020836 3.271145 2.343299 6.600199 7.295172 7.570547 8.026783 4.442337 3.674829 5.189226 5.259145 5.124102 6.016990 0.965486 1.534978 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:.459,-1.7791,-.3636;1.8598,-1.7804,-.524;-.0978,-2.9747,-.8084;.1614,-1.5865,1.0118;-.1029,-.6689,-1.1789;.0962,.2821,-.8335;-1.1113,-.7509,-1.3922;3.0677,-.5672,.2281;-3.0352,1.594,.0328;3.2522,1.515,-.6706;-2.5771,-.8047,-1.7122;-3.0012,-.2591,-.9949;.3802,1.6751,-.3124;.629,1.518,.6298;-2.9011,-1.7062,-1.5868;1.2208,1.9609,-.7439;-3.5162,.7651,.248;-3.0379,.3832,1.0145;3.4996,.2243,.5917;4.3787,-.059,.8732;2.894,2.202,-1.2714;3.0188,1.8478,-2.1608;1.3026,.9461,2.1824;.8377,.099,2.227;2.1656,.7176,1.781;-2.0363,3.0259,-.4341;-1.1445,2.6169,-.4402;-2.2113,3.2594,-1.3542;-2.0791,-.424,2.3202;-1.3568,-.891,1.8705;-2.5891,-1.1177,2.7572; 0.5032683 0.3833588 0.3084600 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= 1.08D-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 -1013.03858447665 -1013.03858448 1 1.009731583745e+03 -4.555058984440e+03 1.454784746964e+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= 4.37D+01 9.78D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D+00 1.44D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.89D-02 2.58D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.10D-04 1.13D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D-07 4.19D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.83D-10 1.18D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.36D-13 3.42D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.34D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.12D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.931 0.863 114.318 0.457 -0.604 113.257 111.124 1.172 107.702 -0.035 -0.625 106.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10158S Fri Sep 30 00:48:33 2022 -24.65866 -24.65773 -24.65229 -19.16508 -19.14087 -19.13491 -19.13316 -19.13238 -19.12775 -19.12618 -19.12376 -19.11381 -6.87542 -1.21362 -1.17014 -1.16865 -1.06609 -1.03418 -1.02601 -1.02423 -1.01936 -1.01490 -1.01240 -1.00343 -0.99490 -0.59991 -0.58391 -0.55401 -0.55351 -0.54173 -0.54086 -0.53460 -0.53107 -0.52969 -0.52749 -0.52509 -0.51437 -0.50444 -0.44564 -0.43361 -0.43276 -0.43006 -0.42432 -0.42052 -0.40819 -0.40688 -0.40412 -0.39830 -0.39644 -0.38517 -0.38174 -0.37930 -0.37193 -0.34192 -0.33548 -0.33471 -0.32967 -0.32569 -0.32335 -0.32274 -0.31586 -0.00672 0.01514 0.02549 0.02665 0.05384 0.06586 0.07004 0.07560 0.08490 0.09778 0.10961 0.12022 0.12521 0.12736 0.12855 0.13772 0.14273 0.14592 0.15456 0.15608 0.16347 0.16822 0.16940 0.17564 0.18265 0.18673 0.19091 0.19847 0.20040 0.20818 0.20986 0.21837 0.22230 0.23002 0.23546 0.23894 0.24130 0.25116 0.25548 0.25781 0.26532 0.26746 0.27011 0.27309 0.27694 0.28080 0.28340 0.28452 0.28942 0.29748 0.29843 0.30447 0.31308 0.31854 0.32509 0.33347 0.34568 0.34968 0.35874 0.38056 0.38364 0.38706 0.39936 0.40873 0.41487 0.42701 0.43946 0.45208 0.45889 0.46659 0.48777 0.49920 0.50277 0.52069 0.52321 0.53739 0.54848 0.55559 0.56452 0.57127 0.57904 0.58367 0.58997 0.60232 0.60498 0.62099 0.62301 0.63897 0.64289 0.65868 0.67390 0.68532 0.69974 0.72037 0.73266 0.78181 0.93829 0.95338 0.95796 0.96062 0.96619 0.98004 0.98596 0.99202 0.99967 1.00156 1.02841 1.03212 1.03528 1.04256 1.04806 1.06478 1.07289 1.07811 1.08621 1.09048 1.09972 1.10145 1.12017 1.12784 1.13610 1.14717 1.15654 1.18680 1.19904 1.23736 1.24513 1.25517 1.27049 1.27283 1.28689 1.29766 1.30523 1.30993 1.31332 1.32802 1.33537 1.34128 1.34639 1.35973 1.36261 1.37122 1.37716 1.38802 1.39338 1.40313 1.40810 1.42054 1.42636 1.43845 1.45065 1.45483 1.47073 1.47725 1.48937 1.49778 1.51616 1.52181 1.54285 1.55558 1.55819 1.56737 1.59197 1.60149 1.61134 1.61499 1.63307 1.65007 1.66037 1.66967 1.68840 1.69335 1.72399 1.73358 1.76273 1.77513 1.78989 1.81574 1.82278 1.84052 1.91621 1.99262 2.01077 2.02166 2.02465 2.02763 2.03523 2.05160 2.05854 2.09417 2.18125 2.21893 2.23218 2.25611 2.27255 2.27638 2.30113 2.31635 2.33901 2.35596 2.37242 2.39127 2.39605 2.42684 2.46238 2.51532 2.55144 2.56553 2.60062 2.61013 2.63786 2.67457 2.69650 2.70402 2.72334 2.72786 2.76025 2.77275 2.78431 2.81360 2.83478 2.86685 2.88925 2.94251 3.07017 3.07728 3.08655 3.08924 3.10188 3.10508 3.12486 3.13147 3.13608 3.14353 3.15350 3.16565 3.17470 3.18234 3.18577 3.20379 3.22770 3.26716 3.29934 3.30698 3.31462 3.32041 3.32937 3.34476 3.34657 3.35129 3.46571 3.61939 3.68801 3.69099 3.71124 3.72233 3.73457 3.73709 3.74733 3.77615 3.79503 3.79587 3.82290 3.82850 3.83349 3.84196 3.87493 3.88572 3.90071 3.90144 3.91592 3.92727 3.93338 3.94276 3.94669 3.95060 3.96755 3.97556 4.08033 4.23318 4.24653 4.38272 4.64710 4.65421 4.97891 5.00990 5.01292 5.01870 5.02235 5.03177 5.05766 5.07602 5.12613 5.36376 5.37503 5.38746 5.39524 5.40384 5.45272 5.46778 5.50407 5.57072 5.63196 5.63924 5.64618 5.65915 5.67009 5.69327 5.71370 5.73612 5.79874 6.31319 6.32335 6.35185 6.40367 6.41515 6.44251 6.48360 6.64418 6.66520 14.55172 49.87356 49.88355 49.89219 49.90327 49.90959 49.92283 49.93772 49.96034 49.98582 66.82772 66.84187 66.84908 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 1.030855 -0.424977 -0.420723 -0.435777 -0.977301 0.625886 0.611614 0.323290 0.407909 0.392771 -0.769060 0.446150 -0.876460 0.396347 0.327116 0.455008 -0.786119 0.390804 -0.678475 0.361990 -0.706073 0.313191 -0.660480 0.307910 0.367059 -0.724424 0.410352 0.309119 -0.677256 0.335073 0.324682 -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 1.030855 -0.424977 -0.420723 -0.435777 0.260200 0.004207 -0.025105 0.012593 0.006805 -0.000112 0.014488 -0.004953 -0.017501 0.00000 1.70222465e+00 -8.11557347e-01 -7.02618416e-01 1.18930719e+02 8.63421102e-01 1.14317546e+02 4.57379321e-01 -6.04270355e-01 1.13257135e+02 -9.8885 -0.0012 -0.0010 -0.0004 8.5336 15.2545 27.4611 35.1514 41.5531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8459 34.4687 41.1304 48.7818 52.1666 56.9103 60.9040 81.6827 86.2381 89.6652 97.3122 119.8898 135.9602 148.1810 152.7370 188.8005 192.1364 198.1237 211.6929 213.9976 216.4798 229.8822 242.4541 252.6148 265.1210 276.3535 286.4618 292.8544 302.2010 304.1367 350.8962 367.0757 375.0024 401.4871 405.7895 428.3374 444.0762 492.2191 495.9222 504.3882 518.0196 528.1571 541.2925 585.6307 613.1831 669.6114 699.5246 707.7049 742.3981 761.0677 777.3531 818.3981 859.3669 878.3580 939.3141 973.3896 1034.1771 1063.0386 1166.6273 1335.7782 1577.9507 1602.0710 1617.9519 1621.3093 1630.4626 1640.9201 1647.5480 1673.0819 1731.2751 2402.7104 2581.3528 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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 -1013.0385845 8.912E-10 1.25E-5 0.2341648 0.2608506 -1012.7777338 -1012.7767897 -1012.8612696 -5.3204018,0.1900315,5.1303703,9.7274458,-11.5202187,10.5371055 C01 [X(B1F3H18O9)] 0.0270813 -0.6720202 1.8967135 2.3099553 0.0197326 0.0426008 0.0525865 2.4059132 -0.078469 -0.0313805 -0.0375614 2.3451662 -0.8725516 -0.0142786 0.3453783 -0.0258567 -0.6218401 0.0991391 0.351965 0.0923143 -1.1966005 -1.1055343 0.3317323 0.0148412 0.3256195 -0.8201953 0.0110649 0.0462978 -0.0164993 -0.5873507 -0.9443622 -0.1368456 -0.3569679 -0.1280202 -0.7092578 -0.1138685 -0.3589518 -0.1342401 -1.1125312 -1.4773539 0.1023707 0.331893 0.0978931 -1.5204547 0.2087264 0.2927044 0.2281968 -1.0197592 1.2342917 -0.6938467 0.0821181 -0.6686138 0.8600651 -0.0126039 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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:.9449,-1.3769,.8748;.3426,-1.5564,2.1369;2.1359,-2.0911,.7814;.0367,-1.8138,-.126;1.2512,.0689,.7054;.4342,.6853,.5793;1.9566,.2837,-.0194;-1.4052,-1.0923,2.6127;.7734,1.9694,-2.6631;-1.9051,1.0931,3.0017;2.9564,.657,-1.0754;2.3986,.8608,-1.875;-.7692,1.5824,.3801;-1.4787,.9523,.1085;3.4824,-.1189,-1.3093;-1.0381,1.8811,1.2818;1.2805,1.2417,-3.085;.6887,.4604,-3.0446;-2.2745,-.6641,2.6912;-2.7799,-1.2019,3.3136;-1.6426,2.0357,2.939;-.9066,2.1331,3.5561;-2.6269,-.4031,-.0813;-1.9994,-1.068,-.3971;-2.6726,-.5649,.883;-.1217,3.2414,-1.7429;-.3694,2.7304,-.9428;.4967,3.9132,-1.4299;-.315,-1.0313,-2.8366;-.1361,-1.3495,-1.9372;-.0158,-1.7434,-3.4159; 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 CONF272 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 1077.5245062801 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) -0.0330591087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409957 0.000000 1.391842 2.310687 0.000000 1.420277 2.297955 2.303662 0.000000 1.487582 2.348707 2.335337 2.389713 0.000000 2.144952 2.731232 3.262628 2.626957 1.031199 0.000000 2.140278 3.262008 2.512567 2.845482 1.033929 1.684452 0.000000 2.936696 1.869870 4.109791 3.178050 3.470260 3.267695 4.485852 0.000000 4.872763 5.971327 5.496233 4.614335 3.897039 3.503864 3.351214 6.477171 0.000000 4.329813 3.580466 5.603429 4.690727 4.035424 3.392151 4.969414 2.275331 6.327041 0.000000 3.462091 4.695728 3.416560 3.940888 2.534654 3.016617 1.501321 5.973692 3.001435 6.359767 0.000000 3.831660 5.115173 3.979799 3.973741 2.932864 3.148484 1.992849 6.198554 2.119314 6.508257 0.995982 0.000000 3.455516 3.764921 4.700559 3.527030 2.545349 1.514187 3.045695 3.541627 3.433666 2.898695 4.105424 3.954844 0.000000 3.447631 3.704719 4.772852 3.162682 2.930745 1.988029 3.502094 3.233674 3.713210 2.927809 4.599837 4.356114 0.987059 0.000000 3.576556 4.878642 3.173898 4.018171 3.012006 3.674892 2.038105 6.341752 3.678674 7.005616 0.966147 1.566660 4.881029 5.269724 0.000000 3.835687 3.801783 5.109078 4.097450 2.976152 2.022669 3.634993 3.278223 4.341821 2.080977 4.796935 4.776730 0.987219 1.559945 5.581100 0.000000 4.759116 5.998066 5.175683 4.431511 3.967748 3.801669 3.282135 6.717400 0.982255 6.871488 2.681179 1.690930 4.040296 4.230261 3.138871 4.985342 0.000000 4.336224 5.570928 4.821068 3.757036 3.812080 3.639769 3.284867 6.228964 1.558767 6.609482 3.009743 2.109942 3.887510 3.857647 3.339394 4.870093 0.980893 0.000000 3.764508 2.819977 5.013443 3.820938 4.112301 3.690201 5.113436 0.972195 6.700155 1.822210 6.579776 6.709079 3.557190 3.148951 7.031502 3.161081 7.045066 6.553118 0.000000 4.455612 3.355611 5.600678 4.487575 4.966666 4.622598 5.979162 1.546977 7.642209 2.475797 7.458108 7.615270 4.516739 4.075073 7.858770 4.082474 7.962365 7.431070 0.965492 0.000000 4.754192 4.181797 5.996902 5.199322 4.151151 3.421281 4.977592 3.153897 6.101218 0.980460 6.258359 6.394243 2.741613 3.035210 6.996878 1.770783 6.742673 6.612112 2.783758 3.451912 0.000000 4.789308 4.145666 5.899064 5.479530 4.128388 3.571411 4.939860 3.397292 6.444130 1.544703 6.208988 6.483755 3.226293 3.688833 6.928648 2.291966 7.048507 6.993666 3.231612 3.832808 0.965437 0.000000 3.823657 3.881821 5.126219 3.014482 3.985206 3.315371 4.635115 3.037292 4.884309 3.501994 5.769338 5.483649 2.757968 1.786463 6.238012 3.098327 5.195709 4.529941 2.806892 3.490918 4.004811 4.756271 0.000000 3.222121 3.484923 4.420004 2.185302 3.615907 3.154374 4.197601 3.067969 4.695637 4.028718 5.291088 5.024613 3.023624 2.146686 5.637678 3.526999 4.828787 4.070806 3.126641 3.794205 4.570516 5.202759 0.967270 0.000000 3.707474 3.412677 5.045863 3.149274 3.978626 3.362645 4.792038 2.208200 5.556253 2.797591 6.083845 5.946044 2.913223 2.080154 6.548943 2.968700 5.885172 5.270245 1.854084 2.514933 3.471441 4.188451 0.978840 1.531288 0.000000 5.414722 6.187710 6.317012 5.309882 4.236067 3.497957 4.004750 6.276931 1.807157 5.505188 4.074213 3.469394 2.771052 3.241831 4.946640 3.440858 2.786815 3.175695 6.288747 7.237240 5.068303 5.470275 4.724388 4.889623 5.281171 0.000000 4.679885 5.326190 5.700559 4.634869 3.525176 2.673059 3.499928 5.322352 2.201004 4.538504 3.921401 3.467895 1.796590 2.344685 4.805138 2.473355 3.086674 3.269557 5.325160 6.276183 4.143941 4.570037 3.956957 4.169267 4.415577 0.981173 0.000000 5.787734 6.531627 6.605175 5.891537 4.461793 3.802654 4.158633 6.709270 2.318553 5.775823 4.096167 3.623914 3.211051 3.877598 5.018660 3.720004 3.238978 3.816526 6.753768 7.707184 5.214298 5.477006 5.495997 5.666533 5.953738 0.965221 1.544769 0.000000 3.934551 5.044165 4.496601 2.843082 4.026017 3.895679 3.850390 5.557587 3.196716 6.413015 4.080889 3.444976 4.169537 3.736632 4.193445 5.095693 2.788115 1.809955 5.876237 6.627926 6.672836 7.157478 3.651258 2.964789 4.428459 4.414740 4.211907 5.204423 0.000000 3.012740 4.107371 3.619780 1.877742 3.304537 3.286142 3.274873 4.730576 3.517024 5.786909 3.785808 3.363620 3.790403 3.359433 3.873299 4.648925 3.168340 2.276524 5.144322 5.880664 6.124292 6.549695 3.247231 2.433771 3.873359 4.595101 4.205874 5.324876 0.970605 0.000000 4.412168 5.567528 4.729498 3.291092 4.677049 4.697115 4.419904 6.220806 3.869689 7.266394 4.480365 3.871086 5.102786 4.672063 4.394803 6.020836 3.271145 2.343299 6.600199 7.295172 7.570547 8.026783 4.442337 3.674829 5.189226 5.259145 5.124102 6.016990 0.965486 1.534978 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:.459,-1.7791,-.3636;1.8598,-1.7804,-.524;-.0978,-2.9747,-.8084;.1614,-1.5865,1.0118;-.1029,-.6689,-1.1789;.0962,.2821,-.8335;-1.1113,-.7509,-1.3922;3.0677,-.5672,.2281;-3.0352,1.594,.0328;3.2522,1.515,-.6706;-2.5771,-.8047,-1.7122;-3.0012,-.2591,-.9949;.3802,1.6751,-.3124;.629,1.518,.6298;-2.9011,-1.7062,-1.5868;1.2208,1.9609,-.7439;-3.5162,.7651,.248;-3.0379,.3832,1.0145;3.4996,.2243,.5917;4.3787,-.059,.8732;2.894,2.202,-1.2714;3.0188,1.8478,-2.1608;1.3026,.9461,2.1824;.8377,.099,2.227;2.1656,.7176,1.781;-2.0363,3.0259,-.4341;-1.1445,2.6169,-.4402;-2.2113,3.2594,-1.3542;-2.0791,-.424,2.3202;-1.3568,-.891,1.8705;-2.5891,-1.1177,2.7572; 0.5032683 0.3833588 0.3084600 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= 1.08D-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 -1013.03858447659 -1013.03858448 1 1.009731592786e+03 -4.555058986927e+03 1.454784740409e+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. PT132.500S Fri Sep 30 00:48:50 2022 -24.65866 -24.65773 -24.65229 -19.16508 -19.14087 -19.13491 -19.13316 -19.13238 -19.12775 -19.12618 -19.12376 -19.11381 -6.87542 -1.21362 -1.17014 -1.16865 -1.06609 -1.03418 -1.02601 -1.02423 -1.01936 -1.01490 -1.01240 -1.00343 -0.99490 -0.59991 -0.58391 -0.55401 -0.55351 -0.54173 -0.54086 -0.53460 -0.53107 -0.52969 -0.52749 -0.52509 -0.51437 -0.50444 -0.44564 -0.43361 -0.43276 -0.43006 -0.42432 -0.42052 -0.40819 -0.40688 -0.40412 -0.39830 -0.39644 -0.38517 -0.38174 -0.37930 -0.37193 -0.34192 -0.33548 -0.33471 -0.32967 -0.32569 -0.32335 -0.32274 -0.31586 -0.00672 0.01514 0.02549 0.02665 0.05384 0.06586 0.07004 0.07560 0.08490 0.09778 0.10961 0.12022 0.12521 0.12736 0.12855 0.13772 0.14273 0.14592 0.15456 0.15608 0.16347 0.16822 0.16940 0.17564 0.18265 0.18673 0.19091 0.19847 0.20040 0.20818 0.20986 0.21837 0.22230 0.23002 0.23546 0.23894 0.24130 0.25116 0.25548 0.25781 0.26532 0.26746 0.27011 0.27309 0.27694 0.28080 0.28340 0.28452 0.28942 0.29748 0.29843 0.30447 0.31308 0.31854 0.32509 0.33347 0.34568 0.34968 0.35874 0.38056 0.38364 0.38706 0.39936 0.40873 0.41487 0.42701 0.43946 0.45208 0.45889 0.46659 0.48777 0.49920 0.50277 0.52069 0.52321 0.53739 0.54848 0.55559 0.56452 0.57127 0.57904 0.58367 0.58997 0.60232 0.60498 0.62099 0.62301 0.63897 0.64289 0.65868 0.67390 0.68532 0.69974 0.72037 0.73266 0.78181 0.93829 0.95338 0.95796 0.96062 0.96619 0.98004 0.98596 0.99202 0.99967 1.00156 1.02841 1.03212 1.03528 1.04256 1.04806 1.06478 1.07289 1.07811 1.08621 1.09048 1.09972 1.10145 1.12017 1.12784 1.13610 1.14717 1.15654 1.18680 1.19904 1.23736 1.24513 1.25517 1.27049 1.27283 1.28689 1.29766 1.30523 1.30993 1.31332 1.32802 1.33537 1.34128 1.34639 1.35973 1.36261 1.37122 1.37716 1.38802 1.39338 1.40313 1.40810 1.42054 1.42636 1.43845 1.45065 1.45483 1.47073 1.47725 1.48937 1.49778 1.51616 1.52181 1.54285 1.55558 1.55819 1.56737 1.59197 1.60149 1.61134 1.61499 1.63307 1.65007 1.66037 1.66967 1.68840 1.69335 1.72399 1.73358 1.76273 1.77513 1.78989 1.81574 1.82278 1.84052 1.91621 1.99262 2.01077 2.02166 2.02465 2.02763 2.03523 2.05160 2.05854 2.09417 2.18125 2.21893 2.23218 2.25611 2.27255 2.27638 2.30113 2.31635 2.33901 2.35596 2.37242 2.39127 2.39605 2.42684 2.46238 2.51532 2.55144 2.56553 2.60062 2.61013 2.63786 2.67457 2.69650 2.70402 2.72334 2.72786 2.76025 2.77275 2.78431 2.81360 2.83478 2.86685 2.88925 2.94251 3.07017 3.07728 3.08655 3.08924 3.10188 3.10508 3.12486 3.13147 3.13608 3.14353 3.15350 3.16565 3.17470 3.18234 3.18577 3.20379 3.22770 3.26716 3.29934 3.30698 3.31462 3.32041 3.32937 3.34476 3.34657 3.35129 3.46571 3.61939 3.68801 3.69099 3.71124 3.72233 3.73457 3.73709 3.74733 3.77615 3.79503 3.79587 3.82290 3.82850 3.83349 3.84196 3.87493 3.88572 3.90071 3.90144 3.91592 3.92727 3.93338 3.94276 3.94669 3.95060 3.96755 3.97556 4.08033 4.23318 4.24653 4.38272 4.64710 4.65421 4.97891 5.00990 5.01292 5.01870 5.02235 5.03177 5.05766 5.07602 5.12613 5.36376 5.37503 5.38746 5.39524 5.40384 5.45272 5.46778 5.50407 5.57072 5.63196 5.63924 5.64618 5.65915 5.67009 5.69327 5.71370 5.73612 5.79874 6.31319 6.32335 6.35185 6.40367 6.41515 6.44251 6.48360 6.64418 6.66520 14.55172 49.87356 49.88355 49.89219 49.90327 49.90959 49.92283 49.93772 49.96034 49.98582 66.82772 66.84187 66.84908 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 1.030855 -0.424977 -0.420723 -0.435777 -0.977301 0.625886 0.611614 0.323291 0.407909 0.392771 -0.769060 0.446151 -0.876460 0.396347 0.327117 0.455008 -0.786119 0.390804 -0.678475 0.361990 -0.706073 0.313191 -0.660481 0.307910 0.367059 -0.724425 0.410352 0.309119 -0.677256 0.335073 0.324682 -0.00000 4.3266 -2.0628 -1.7859 5.1151 -70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668 14.4107 -17.3026 2.8918 9.0037 -0.1318 -17.9668 153.5822 -18.6106 -20.0337 -34.7359 -68.1494 9.7455 1.5363 -9.8019 -11.9407 12.9594 -2040.7886 -1701.1213 -857.9244 75.0575 66.0406 -3.2517 -85.6225 -114.6535 -125.7096 -656.9438 -425.4616 -337.1804 -70.4076 61.6161 25.1412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF272 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0385845 RMSD=1.216e-09 Dipole=0.0270811,-0.6720202,1.8967138 Quadrupole=-5.3204025,0.1900316,5.1303709,9.7274458,-11.5202193,10.5371055 PG=C01 [X(B1F3H18O9)] 0 0.944883275 -1.3769342809 0.8747820598 0 0.3425818969 -1.5563869404 2.1369269993 0 2.1358869579 -2.0910885687 0.7814098636 0 0.036696664 -1.8137940063 -0.1259859663 0 1.2512408906 0.0688704998 0.7053889298 0 0.4342283893 0.6852870893 0.5793247719 0 1.9565952855 0.2836799735 -0.0194150776 0 -1.405177703 -1.0922895098 2.6127051325 0 0.7733520096 1.9694154779 -2.6630620343 0 -1.9051355247 1.0930890874 3.0016716652 0 2.9563509712 0.6570049556 -1.0753886934 0 2.3985600714 0.8607661378 -1.8749699505 0 -0.7691847763 1.5824341954 0.3801087129 0 -1.4787033073 0.95227454 0.1085083565 0 3.4823917764 -0.1188910895 -1.3092808761 0 -1.0381212306 1.8810563955 1.2818287935 0 1.2804847689 1.2416507989 -3.084961623 0 0.6886993598 0.4604281725 -3.0445683946 0 -2.274454402 -0.6640770203 2.6911581545 0 -2.7799074715 -1.2019172666 3.3135892989 0 -1.6426433723 2.0356790958 2.9390306119 0 -0.9065631489 2.1330777133 3.5560944102 0 -2.6269440759 -0.4030791986 -0.0812547863 0 -1.999439307 -1.0679966723 -0.3970615382 0 -2.6725624441 -0.5649094944 0.8830367531 0 -0.1216940785 3.2414327105 -1.7429095466 0 -0.3694166016 2.7304246973 -0.9427818872 0 0.4966620986 3.9132089481 -1.4298549997 0 -0.3149570987 -1.0313306444 -2.8365590906 0 -0.1361256709 -1.3495358156 -1.9372047791 0 -0.01581004 -1.7433923042 -3.4159060223 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:.9449,-1.3769,.8748;.3426,-1.5564,2.1369;2.1359,-2.0911,.7814;.0367,-1.8138,-.126;1.2512,.0689,.7054;.4342,.6853,.5793;1.9566,.2837,-.0194;-1.4052,-1.0923,2.6127;.7734,1.9694,-2.6631;-1.9051,1.0931,3.0017;2.9564,.657,-1.0754;2.3986,.8608,-1.875;-.7692,1.5824,.3801;-1.4787,.9523,.1085;3.4824,-.1189,-1.3093;-1.0381,1.8811,1.2818;1.2805,1.2417,-3.085;.6887,.4604,-3.0446;-2.2745,-.6641,2.6912;-2.7799,-1.2019,3.3136;-1.6426,2.0357,2.939;-.9066,2.1331,3.5561;-2.6269,-.4031,-.0813;-1.9994,-1.068,-.3971;-2.6726,-.5649,.883;-.1217,3.2414,-1.7429;-.3694,2.7304,-.9428;.4967,3.9132,-1.4299;-.315,-1.0313,-2.8366;-.1361,-1.3495,-1.9372;-.0158,-1.7434,-3.4159; 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 CONF272 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 1077.5245062801 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) -0.0330591087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409957 0.000000 1.391842 2.310687 0.000000 1.420277 2.297955 2.303662 0.000000 1.487582 2.348707 2.335337 2.389713 0.000000 2.144952 2.731232 3.262628 2.626957 1.031199 0.000000 2.140278 3.262008 2.512567 2.845482 1.033929 1.684452 0.000000 2.936696 1.869870 4.109791 3.178050 3.470260 3.267695 4.485852 0.000000 4.872763 5.971327 5.496233 4.614335 3.897039 3.503864 3.351214 6.477171 0.000000 4.329813 3.580466 5.603429 4.690727 4.035424 3.392151 4.969414 2.275331 6.327041 0.000000 3.462091 4.695728 3.416560 3.940888 2.534654 3.016617 1.501321 5.973692 3.001435 6.359767 0.000000 3.831660 5.115173 3.979799 3.973741 2.932864 3.148484 1.992849 6.198554 2.119314 6.508257 0.995982 0.000000 3.455516 3.764921 4.700559 3.527030 2.545349 1.514187 3.045695 3.541627 3.433666 2.898695 4.105424 3.954844 0.000000 3.447631 3.704719 4.772852 3.162682 2.930745 1.988029 3.502094 3.233674 3.713210 2.927809 4.599837 4.356114 0.987059 0.000000 3.576556 4.878642 3.173898 4.018171 3.012006 3.674892 2.038105 6.341752 3.678674 7.005616 0.966147 1.566660 4.881029 5.269724 0.000000 3.835687 3.801783 5.109078 4.097450 2.976152 2.022669 3.634993 3.278223 4.341821 2.080977 4.796935 4.776730 0.987219 1.559945 5.581100 0.000000 4.759116 5.998066 5.175683 4.431511 3.967748 3.801669 3.282135 6.717400 0.982255 6.871488 2.681179 1.690930 4.040296 4.230261 3.138871 4.985342 0.000000 4.336224 5.570928 4.821068 3.757036 3.812080 3.639769 3.284867 6.228964 1.558767 6.609482 3.009743 2.109942 3.887510 3.857647 3.339394 4.870093 0.980893 0.000000 3.764508 2.819977 5.013443 3.820938 4.112301 3.690201 5.113436 0.972195 6.700155 1.822210 6.579776 6.709079 3.557190 3.148951 7.031502 3.161081 7.045066 6.553118 0.000000 4.455612 3.355611 5.600678 4.487575 4.966666 4.622598 5.979162 1.546977 7.642209 2.475797 7.458108 7.615270 4.516739 4.075073 7.858770 4.082474 7.962365 7.431070 0.965492 0.000000 4.754192 4.181797 5.996902 5.199322 4.151151 3.421281 4.977592 3.153897 6.101218 0.980460 6.258359 6.394243 2.741613 3.035210 6.996878 1.770783 6.742673 6.612112 2.783758 3.451912 0.000000 4.789308 4.145666 5.899064 5.479530 4.128388 3.571411 4.939860 3.397292 6.444130 1.544703 6.208988 6.483755 3.226293 3.688833 6.928648 2.291966 7.048507 6.993666 3.231612 3.832808 0.965437 0.000000 3.823657 3.881821 5.126219 3.014482 3.985206 3.315371 4.635115 3.037292 4.884309 3.501994 5.769338 5.483649 2.757968 1.786463 6.238012 3.098327 5.195709 4.529941 2.806892 3.490918 4.004811 4.756271 0.000000 3.222121 3.484923 4.420004 2.185302 3.615907 3.154374 4.197601 3.067969 4.695637 4.028718 5.291088 5.024613 3.023624 2.146686 5.637678 3.526999 4.828787 4.070806 3.126641 3.794205 4.570516 5.202759 0.967270 0.000000 3.707474 3.412677 5.045863 3.149274 3.978626 3.362645 4.792038 2.208200 5.556253 2.797591 6.083845 5.946044 2.913223 2.080154 6.548943 2.968700 5.885172 5.270245 1.854084 2.514933 3.471441 4.188451 0.978840 1.531288 0.000000 5.414722 6.187710 6.317012 5.309882 4.236067 3.497957 4.004750 6.276931 1.807157 5.505188 4.074213 3.469394 2.771052 3.241831 4.946640 3.440858 2.786815 3.175695 6.288747 7.237240 5.068303 5.470275 4.724388 4.889623 5.281171 0.000000 4.679885 5.326190 5.700559 4.634869 3.525176 2.673059 3.499928 5.322352 2.201004 4.538504 3.921401 3.467895 1.796590 2.344685 4.805138 2.473355 3.086674 3.269557 5.325160 6.276183 4.143941 4.570037 3.956957 4.169267 4.415577 0.981173 0.000000 5.787734 6.531627 6.605175 5.891537 4.461793 3.802654 4.158633 6.709270 2.318553 5.775823 4.096167 3.623914 3.211051 3.877598 5.018660 3.720004 3.238978 3.816526 6.753768 7.707184 5.214298 5.477006 5.495997 5.666533 5.953738 0.965221 1.544769 0.000000 3.934551 5.044165 4.496601 2.843082 4.026017 3.895679 3.850390 5.557587 3.196716 6.413015 4.080889 3.444976 4.169537 3.736632 4.193445 5.095693 2.788115 1.809955 5.876237 6.627926 6.672836 7.157478 3.651258 2.964789 4.428459 4.414740 4.211907 5.204423 0.000000 3.012740 4.107371 3.619780 1.877742 3.304537 3.286142 3.274873 4.730576 3.517024 5.786909 3.785808 3.363620 3.790403 3.359433 3.873299 4.648925 3.168340 2.276524 5.144322 5.880664 6.124292 6.549695 3.247231 2.433771 3.873359 4.595101 4.205874 5.324876 0.970605 0.000000 4.412168 5.567528 4.729498 3.291092 4.677049 4.697115 4.419904 6.220806 3.869689 7.266394 4.480365 3.871086 5.102786 4.672063 4.394803 6.020836 3.271145 2.343299 6.600199 7.295172 7.570547 8.026783 4.442337 3.674829 5.189226 5.259145 5.124102 6.016990 0.965486 1.534978 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:.459,-1.7791,-.3636;1.8598,-1.7804,-.524;-.0978,-2.9747,-.8084;.1614,-1.5865,1.0118;-.1029,-.6689,-1.1789;.0962,.2821,-.8335;-1.1113,-.7509,-1.3922;3.0677,-.5672,.2281;-3.0352,1.594,.0328;3.2522,1.515,-.6706;-2.5771,-.8047,-1.7122;-3.0012,-.2591,-.9949;.3802,1.6751,-.3124;.629,1.518,.6298;-2.9011,-1.7062,-1.5868;1.2208,1.9609,-.7439;-3.5162,.7651,.248;-3.0379,.3832,1.0145;3.4996,.2243,.5917;4.3787,-.059,.8732;2.894,2.202,-1.2714;3.0188,1.8478,-2.1608;1.3026,.9461,2.1824;.8377,.099,2.227;2.1656,.7176,1.781;-2.0363,3.0259,-.4341;-1.1445,2.6169,-.4402;-2.2113,3.2594,-1.3542;-2.0791,-.424,2.3202;-1.3568,-.891,1.8705;-2.5891,-1.1177,2.7572; 0.5032683 0.3833588 0.3084600 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= 1.08D-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 -1013.03858447659 -1013.03858448 1 1.009731592786e+03 -4.555058986927e+03 1.454784740409e+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 7.6822 161.39 0.0286 0.000 61 62 0.66291 61 63 -0.18466 -1012.75626913 2 Singlet-A 7.7934 159.09 0.0331 0.000 58 62 -0.18173 59 62 0.49632 60 62 0.42240 3 Singlet-A 7.8555 157.83 0.0464 0.000 57 62 -0.27193 58 62 0.10578 59 62 -0.38915 60 62 0.43710 4 Singlet-A 7.8820 157.30 0.0519 0.000 58 62 0.61395 58 63 0.20773 59 62 0.19796 5 Singlet-A 7.9446 156.06 0.0510 0.000 57 62 0.58580 57 63 -0.16011 59 62 -0.12528 60 62 0.26082 6 Singlet-A 8.0731 153.58 0.0713 0.000 55 62 0.55624 55 63 0.26288 56 62 -0.30781 7 Singlet-A 8.1224 152.64 0.0869 0.000 55 62 0.30995 56 62 0.57838 56 63 -0.15718 8 Singlet-A 8.3143 149.12 0.0682 0.000 54 62 0.66677 56 63 0.12231 9 Singlet-A 8.4237 147.18 0.0141 0.000 61 62 0.20771 61 63 0.65430 10 Singlet-A 8.5645 144.76 0.0020 0.000 59 62 -0.11114 59 63 0.54683 60 63 0.39937 11 Singlet-A 8.5924 144.30 0.0212 0.000 59 63 0.24456 60 62 -0.18597 60 63 -0.21555 60 64 0.16389 60 65 -0.16532 60 66 0.13955 61 64 0.34225 61 65 -0.27895 61 66 0.19268 12 Singlet-A 8.6146 143.92 0.0063 0.000 58 62 -0.23927 58 63 0.61503 58 65 -0.12175 60 63 -0.11130 13 Singlet-A 8.6615 143.14 0.0024 0.000 57 63 -0.12092 58 63 0.10725 59 63 -0.28486 60 63 0.44490 61 63 0.12218 61 64 0.30398 61 65 -0.20466 14 Singlet-A 8.6970 142.56 0.0139 0.000 57 62 -0.13444 57 63 -0.22115 60 65 -0.11769 61 64 0.32128 61 65 0.52292 15 Singlet-A 8.7431 141.81 0.0152 0.000 57 62 0.18108 57 63 0.43713 60 64 -0.19092 60 65 0.23158 60 66 -0.12550 61 64 0.32330 16 Singlet-A 8.7727 141.33 0.0033 0.000 56 63 -0.11883 57 63 0.35424 59 63 -0.11678 59 64 -0.11050 59 65 0.12808 60 63 0.20003 60 64 0.29210 60 65 -0.25740 60 66 0.13921 61 64 -0.10957 61 65 0.20516 17 Singlet-A 8.8133 140.68 0.0126 0.000 53 62 -0.11895 54 62 -0.10662 55 62 0.14621 56 62 0.11566 56 63 0.57123 59 65 -0.13714 60 65 -0.15648 18 Singlet-A 8.8219 140.54 0.0071 0.000 55 62 -0.24520 55 63 0.60316 56 62 0.14014 19 Singlet-A 8.8394 140.26 0.0073 0.000 56 63 0.16953 58 64 -0.10462 58 65 -0.10581 59 65 0.54459 60 64 0.10925 60 65 0.28386 20 Singlet-A 8.8745 139.71 0.0412 0.000 58 63 -0.11030 58 65 -0.26374 59 64 0.51631 59 65 -0.17198 60 64 0.28472 PT6026.400S Fri Sep 30 01:01:25 2022 -24.65866 -24.65773 -24.65229 -19.16508 -19.14087 -19.13491 -19.13316 -19.13238 -19.12775 -19.12618 -19.12376 -19.11381 -6.87542 -1.21362 -1.17014 -1.16865 -1.06609 -1.03418 -1.02601 -1.02423 -1.01936 -1.01490 -1.01240 -1.00343 -0.99490 -0.59991 -0.58391 -0.55401 -0.55351 -0.54173 -0.54086 -0.53460 -0.53107 -0.52969 -0.52749 -0.52509 -0.51437 -0.50444 -0.44564 -0.43361 -0.43276 -0.43006 -0.42432 -0.42052 -0.40819 -0.40688 -0.40412 -0.39830 -0.39644 -0.38517 -0.38174 -0.37930 -0.37193 -0.34192 -0.33548 -0.33471 -0.32967 -0.32569 -0.32335 -0.32274 -0.31586 -0.00672 0.01514 0.02549 0.02665 0.05384 0.06586 0.07004 0.07560 0.08490 0.09778 0.10961 0.12022 0.12521 0.12736 0.12855 0.13772 0.14273 0.14592 0.15456 0.15608 0.16347 0.16822 0.16940 0.17564 0.18265 0.18673 0.19091 0.19847 0.20040 0.20818 0.20986 0.21837 0.22230 0.23002 0.23546 0.23894 0.24130 0.25116 0.25548 0.25781 0.26532 0.26746 0.27011 0.27309 0.27694 0.28080 0.28340 0.28452 0.28942 0.29748 0.29843 0.30447 0.31308 0.31854 0.32509 0.33347 0.34568 0.34968 0.35874 0.38056 0.38364 0.38706 0.39936 0.40873 0.41487 0.42701 0.43946 0.45208 0.45889 0.46659 0.48777 0.49920 0.50277 0.52069 0.52321 0.53739 0.54848 0.55559 0.56452 0.57127 0.57904 0.58367 0.58997 0.60232 0.60498 0.62099 0.62301 0.63897 0.64289 0.65868 0.67390 0.68532 0.69974 0.72037 0.73266 0.78181 0.93829 0.95338 0.95796 0.96062 0.96619 0.98004 0.98596 0.99202 0.99967 1.00156 1.02841 1.03212 1.03528 1.04256 1.04806 1.06478 1.07289 1.07811 1.08621 1.09048 1.09972 1.10145 1.12017 1.12784 1.13610 1.14717 1.15654 1.18680 1.19904 1.23736 1.24513 1.25517 1.27049 1.27283 1.28689 1.29766 1.30523 1.30993 1.31332 1.32802 1.33537 1.34128 1.34639 1.35973 1.36261 1.37122 1.37716 1.38802 1.39338 1.40313 1.40810 1.42054 1.42636 1.43845 1.45065 1.45483 1.47073 1.47725 1.48937 1.49778 1.51616 1.52181 1.54285 1.55558 1.55819 1.56737 1.59197 1.60149 1.61134 1.61499 1.63307 1.65007 1.66037 1.66967 1.68840 1.69335 1.72399 1.73358 1.76273 1.77513 1.78989 1.81574 1.82278 1.84052 1.91621 1.99262 2.01077 2.02166 2.02465 2.02763 2.03523 2.05160 2.05854 2.09417 2.18125 2.21893 2.23218 2.25611 2.27255 2.27638 2.30113 2.31635 2.33901 2.35596 2.37242 2.39127 2.39605 2.42684 2.46238 2.51532 2.55144 2.56553 2.60062 2.61013 2.63786 2.67457 2.69650 2.70402 2.72334 2.72786 2.76025 2.77275 2.78431 2.81360 2.83478 2.86685 2.88925 2.94251 3.07017 3.07728 3.08655 3.08924 3.10188 3.10508 3.12486 3.13147 3.13608 3.14353 3.15350 3.16565 3.17470 3.18234 3.18577 3.20379 3.22770 3.26716 3.29934 3.30698 3.31462 3.32041 3.32937 3.34476 3.34657 3.35129 3.46571 3.61939 3.68801 3.69099 3.71124 3.72233 3.73457 3.73709 3.74733 3.77615 3.79503 3.79587 3.82290 3.82850 3.83349 3.84196 3.87493 3.88572 3.90071 3.90144 3.91592 3.92727 3.93338 3.94276 3.94669 3.95060 3.96755 3.97556 4.08033 4.23318 4.24653 4.38272 4.64710 4.65421 4.97891 5.00990 5.01292 5.01870 5.02235 5.03177 5.05766 5.07602 5.12613 5.36376 5.37503 5.38746 5.39524 5.40384 5.45272 5.46778 5.50407 5.57072 5.63196 5.63924 5.64618 5.65915 5.67009 5.69327 5.71370 5.73612 5.79874 6.31319 6.32335 6.35185 6.40367 6.41515 6.44251 6.48360 6.64418 6.66520 14.55172 49.87356 49.88355 49.89219 49.90327 49.90959 49.92283 49.93772 49.96034 49.98582 66.82772 66.84187 66.84908 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 1.030855 -0.424977 -0.420723 -0.435777 -0.977301 0.625886 0.611614 0.323291 0.407909 0.392771 -0.769060 0.446151 -0.876460 0.396347 0.327117 0.455008 -0.786119 0.390804 -0.678475 0.361990 -0.706073 0.313191 -0.660481 0.307910 0.367059 -0.724425 0.410352 0.309119 -0.677256 0.335073 0.324682 -0.00000 4.3266 -2.0628 -1.7859 5.1151 -70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668 14.4107 -17.3026 2.8918 9.0037 -0.1318 -17.9668 153.5822 -18.6106 -20.0337 -34.7359 -68.1494 9.7455 1.5363 -9.8019 -11.9407 12.9594 -2040.7886 -1701.1213 -857.9244 75.0575 66.0406 -3.2517 -85.6225 -114.6535 -125.7096 -656.9438 -425.4616 -337.1804 -70.4076 61.6161 25.1412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF272 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0385845 RMSD=1.216e-09 PG=C01 [X(B1F3H18O9)] 0 0.944883275 -1.3769342809 0.8747820598 0 0.3425818969 -1.5563869404 2.1369269993 0 2.1358869579 -2.0910885687 0.7814098636 0 0.036696664 -1.8137940063 -0.1259859663 0 1.2512408906 0.0688704998 0.7053889298 0 0.4342283893 0.6852870893 0.5793247719 0 1.9565952855 0.2836799735 -0.0194150776 0 -1.405177703 -1.0922895098 2.6127051325 0 0.7733520096 1.9694154779 -2.6630620343 0 -1.9051355247 1.0930890874 3.0016716652 0 2.9563509712 0.6570049556 -1.0753886934 0 2.3985600714 0.8607661378 -1.8749699505 0 -0.7691847763 1.5824341954 0.3801087129 0 -1.4787033073 0.95227454 0.1085083565 0 3.4823917764 -0.1188910895 -1.3092808761 0 -1.0381212306 1.8810563955 1.2818287935 0 1.2804847689 1.2416507989 -3.084961623 0 0.6886993598 0.4604281725 -3.0445683946 0 -2.274454402 -0.6640770203 2.6911581545 0 -2.7799074715 -1.2019172666 3.3135892989 0 -1.6426433723 2.0356790958 2.9390306119 0 -0.9065631489 2.1330777133 3.5560944102 0 -2.6269440759 -0.4030791986 -0.0812547863 0 -1.999439307 -1.0679966723 -0.3970615382 0 -2.6725624441 -0.5649094944 0.8830367531 0 -0.1216940785 3.2414327105 -1.7429095466 0 -0.3694166016 2.7304246973 -0.9427818872 0 0.4966620986 3.9132089481 -1.4298549997 0 -0.3149570987 -1.0313306444 -2.8365590906 0 -0.1361256709 -1.3495358156 -1.9372047791 0 -0.01581004 -1.7433923042 -3.4159060223 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:.9449,-1.3769,.8748;.3426,-1.5564,2.1369;2.1359,-2.0911,.7814;.0367,-1.8138,-.126;1.2512,.0689,.7054;.4342,.6853,.5793;1.9566,.2837,-.0194;-1.4052,-1.0923,2.6127;.7734,1.9694,-2.6631;-1.9051,1.0931,3.0017;2.9564,.657,-1.0754;2.3986,.8608,-1.875;-.7692,1.5824,.3801;-1.4787,.9523,.1085;3.4824,-.1189,-1.3093;-1.0381,1.8811,1.2818;1.2805,1.2417,-3.085;.6887,.4604,-3.0446;-2.2745,-.6641,2.6912;-2.7799,-1.2019,3.3136;-1.6426,2.0357,2.939;-.9066,2.1331,3.5561;-2.6269,-.4031,-.0813;-1.9994,-1.068,-.3971;-2.6726,-.5649,.883;-.1217,3.2414,-1.7429;-.3694,2.7304,-.9428;.4967,3.9132,-1.4299;-.315,-1.0313,-2.8366;-.1361,-1.3495,-1.9372;-.0158,-1.7434,-3.4159; 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 CONF272 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 1077.5245062801 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) -0.0330591087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409957 0.000000 1.391842 2.310687 0.000000 1.420277 2.297955 2.303662 0.000000 1.487582 2.348707 2.335337 2.389713 0.000000 2.144952 2.731232 3.262628 2.626957 1.031199 0.000000 2.140278 3.262008 2.512567 2.845482 1.033929 1.684452 0.000000 2.936696 1.869870 4.109791 3.178050 3.470260 3.267695 4.485852 0.000000 4.872763 5.971327 5.496233 4.614335 3.897039 3.503864 3.351214 6.477171 0.000000 4.329813 3.580466 5.603429 4.690727 4.035424 3.392151 4.969414 2.275331 6.327041 0.000000 3.462091 4.695728 3.416560 3.940888 2.534654 3.016617 1.501321 5.973692 3.001435 6.359767 0.000000 3.831660 5.115173 3.979799 3.973741 2.932864 3.148484 1.992849 6.198554 2.119314 6.508257 0.995982 0.000000 3.455516 3.764921 4.700559 3.527030 2.545349 1.514187 3.045695 3.541627 3.433666 2.898695 4.105424 3.954844 0.000000 3.447631 3.704719 4.772852 3.162682 2.930745 1.988029 3.502094 3.233674 3.713210 2.927809 4.599837 4.356114 0.987059 0.000000 3.576556 4.878642 3.173898 4.018171 3.012006 3.674892 2.038105 6.341752 3.678674 7.005616 0.966147 1.566660 4.881029 5.269724 0.000000 3.835687 3.801783 5.109078 4.097450 2.976152 2.022669 3.634993 3.278223 4.341821 2.080977 4.796935 4.776730 0.987219 1.559945 5.581100 0.000000 4.759116 5.998066 5.175683 4.431511 3.967748 3.801669 3.282135 6.717400 0.982255 6.871488 2.681179 1.690930 4.040296 4.230261 3.138871 4.985342 0.000000 4.336224 5.570928 4.821068 3.757036 3.812080 3.639769 3.284867 6.228964 1.558767 6.609482 3.009743 2.109942 3.887510 3.857647 3.339394 4.870093 0.980893 0.000000 3.764508 2.819977 5.013443 3.820938 4.112301 3.690201 5.113436 0.972195 6.700155 1.822210 6.579776 6.709079 3.557190 3.148951 7.031502 3.161081 7.045066 6.553118 0.000000 4.455612 3.355611 5.600678 4.487575 4.966666 4.622598 5.979162 1.546977 7.642209 2.475797 7.458108 7.615270 4.516739 4.075073 7.858770 4.082474 7.962365 7.431070 0.965492 0.000000 4.754192 4.181797 5.996902 5.199322 4.151151 3.421281 4.977592 3.153897 6.101218 0.980460 6.258359 6.394243 2.741613 3.035210 6.996878 1.770783 6.742673 6.612112 2.783758 3.451912 0.000000 4.789308 4.145666 5.899064 5.479530 4.128388 3.571411 4.939860 3.397292 6.444130 1.544703 6.208988 6.483755 3.226293 3.688833 6.928648 2.291966 7.048507 6.993666 3.231612 3.832808 0.965437 0.000000 3.823657 3.881821 5.126219 3.014482 3.985206 3.315371 4.635115 3.037292 4.884309 3.501994 5.769338 5.483649 2.757968 1.786463 6.238012 3.098327 5.195709 4.529941 2.806892 3.490918 4.004811 4.756271 0.000000 3.222121 3.484923 4.420004 2.185302 3.615907 3.154374 4.197601 3.067969 4.695637 4.028718 5.291088 5.024613 3.023624 2.146686 5.637678 3.526999 4.828787 4.070806 3.126641 3.794205 4.570516 5.202759 0.967270 0.000000 3.707474 3.412677 5.045863 3.149274 3.978626 3.362645 4.792038 2.208200 5.556253 2.797591 6.083845 5.946044 2.913223 2.080154 6.548943 2.968700 5.885172 5.270245 1.854084 2.514933 3.471441 4.188451 0.978840 1.531288 0.000000 5.414722 6.187710 6.317012 5.309882 4.236067 3.497957 4.004750 6.276931 1.807157 5.505188 4.074213 3.469394 2.771052 3.241831 4.946640 3.440858 2.786815 3.175695 6.288747 7.237240 5.068303 5.470275 4.724388 4.889623 5.281171 0.000000 4.679885 5.326190 5.700559 4.634869 3.525176 2.673059 3.499928 5.322352 2.201004 4.538504 3.921401 3.467895 1.796590 2.344685 4.805138 2.473355 3.086674 3.269557 5.325160 6.276183 4.143941 4.570037 3.956957 4.169267 4.415577 0.981173 0.000000 5.787734 6.531627 6.605175 5.891537 4.461793 3.802654 4.158633 6.709270 2.318553 5.775823 4.096167 3.623914 3.211051 3.877598 5.018660 3.720004 3.238978 3.816526 6.753768 7.707184 5.214298 5.477006 5.495997 5.666533 5.953738 0.965221 1.544769 0.000000 3.934551 5.044165 4.496601 2.843082 4.026017 3.895679 3.850390 5.557587 3.196716 6.413015 4.080889 3.444976 4.169537 3.736632 4.193445 5.095693 2.788115 1.809955 5.876237 6.627926 6.672836 7.157478 3.651258 2.964789 4.428459 4.414740 4.211907 5.204423 0.000000 3.012740 4.107371 3.619780 1.877742 3.304537 3.286142 3.274873 4.730576 3.517024 5.786909 3.785808 3.363620 3.790403 3.359433 3.873299 4.648925 3.168340 2.276524 5.144322 5.880664 6.124292 6.549695 3.247231 2.433771 3.873359 4.595101 4.205874 5.324876 0.970605 0.000000 4.412168 5.567528 4.729498 3.291092 4.677049 4.697115 4.419904 6.220806 3.869689 7.266394 4.480365 3.871086 5.102786 4.672063 4.394803 6.020836 3.271145 2.343299 6.600199 7.295172 7.570547 8.026783 4.442337 3.674829 5.189226 5.259145 5.124102 6.016990 0.965486 1.534978 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:.459,-1.7791,-.3636;1.8598,-1.7804,-.524;-.0978,-2.9747,-.8084;.1614,-1.5865,1.0118;-.1029,-.6689,-1.1789;.0962,.2821,-.8335;-1.1113,-.7509,-1.3922;3.0677,-.5672,.2281;-3.0352,1.594,.0328;3.2522,1.515,-.6706;-2.5771,-.8047,-1.7122;-3.0012,-.2591,-.9949;.3802,1.6751,-.3124;.629,1.518,.6298;-2.9011,-1.7062,-1.5868;1.2208,1.9609,-.7439;-3.5162,.7651,.248;-3.0379,.3832,1.0145;3.4996,.2243,.5917;4.3787,-.059,.8732;2.894,2.202,-1.2714;3.0188,1.8478,-2.1608;1.3026,.9461,2.1824;.8377,.099,2.227;2.1656,.7176,1.781;-2.0363,3.0259,-.4341;-1.1445,2.6169,-.4402;-2.2113,3.2594,-1.3542;-2.0791,-.424,2.3202;-1.3568,-.891,1.8705;-2.5891,-1.1177,2.7572; 0.5032683 0.3833588 0.3084600 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= 3.71D-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 -1013.04552435210 -1013.08514359854 -0.039619246441 -1013.08532262473 -0.000179026191 -1013.08547923517 -0.000156610443 -1013.08548996889 -0.000010733712 -1013.08549090182 -0.000000932932 -1013.08549093374 -0.000000031923 -1013.08549094489 -0.000000011153 -1013.08549094490 -0.000000000008 -1013.08549094497 -0.000000000070 -1013.08549094 10 1.009602177530e+03 -4.555394140780e+03 1.455202403050e+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. PT3307.800S Fri Sep 30 01:08:23 2022 -24.65661 -24.65577 -24.65021 -19.16293 -19.14050 -19.13448 -19.13264 -19.13213 -19.12759 -19.12603 -19.12370 -19.11358 -6.86484 -1.20971 -1.16709 -1.16531 -1.06378 -1.03311 -1.02490 -1.02307 -1.01811 -1.01374 -1.01132 -1.00226 -0.99375 -0.59640 -0.58160 -0.55237 -0.55119 -0.54057 -0.53952 -0.53341 -0.53000 -0.52824 -0.52592 -0.52363 -0.51153 -0.50163 -0.44489 -0.43283 -0.43190 -0.42895 -0.42410 -0.42008 -0.40811 -0.40656 -0.40355 -0.39771 -0.39624 -0.38508 -0.38123 -0.37919 -0.37143 -0.34173 -0.33558 -0.33460 -0.32989 -0.32597 -0.32357 -0.32293 -0.31608 -0.00713 0.01440 0.02493 0.02574 0.05241 0.06356 0.06864 0.07388 0.08330 0.09579 0.10823 0.11843 0.12278 0.12544 0.12638 0.13558 0.13952 0.14436 0.15251 0.15412 0.16100 0.16593 0.16695 0.17296 0.17955 0.18383 0.18528 0.19446 0.19756 0.20230 0.20597 0.21380 0.21842 0.22419 0.22949 0.23512 0.23628 0.24753 0.24946 0.25133 0.25434 0.25949 0.26441 0.26598 0.27068 0.27579 0.27696 0.27929 0.28549 0.28957 0.29274 0.29472 0.29841 0.30507 0.31155 0.32313 0.33293 0.34031 0.35302 0.36491 0.36903 0.37896 0.38239 0.38286 0.40108 0.41144 0.41808 0.43045 0.43197 0.44627 0.45341 0.46480 0.47078 0.47880 0.49287 0.49688 0.50084 0.50985 0.51830 0.52844 0.53111 0.54378 0.54827 0.55625 0.55874 0.56607 0.57447 0.58193 0.58663 0.59211 0.60025 0.60339 0.60966 0.62298 0.62622 0.63483 0.64200 0.64529 0.65435 0.66649 0.67146 0.68133 0.69689 0.70355 0.71212 0.72469 0.73503 0.74198 0.74743 0.74935 0.76683 0.77249 0.77679 0.79361 0.80128 0.80971 0.81686 0.82574 0.83546 0.83682 0.84903 0.85689 0.86246 0.87132 0.88767 0.89134 0.89734 0.90198 0.92104 0.92638 0.92757 0.93063 0.93547 0.94677 0.95498 0.96606 0.96782 0.97059 0.97176 0.97854 0.98965 0.99753 1.00493 1.00909 1.01140 1.02467 1.03202 1.04011 1.04923 1.05531 1.06120 1.07005 1.07648 1.07905 1.08145 1.09204 1.09788 1.10070 1.10961 1.11433 1.11682 1.12005 1.12884 1.14338 1.14753 1.14903 1.16542 1.16834 1.17716 1.18320 1.19351 1.19695 1.20851 1.21993 1.22494 1.24025 1.24591 1.25294 1.25786 1.26308 1.27914 1.28966 1.30379 1.30716 1.31233 1.31636 1.32847 1.34766 1.35291 1.35555 1.36589 1.36796 1.37409 1.38304 1.38902 1.39403 1.40205 1.41224 1.42331 1.42688 1.44050 1.44832 1.45078 1.46124 1.46742 1.47458 1.48915 1.50144 1.51198 1.51975 1.53016 1.53383 1.53900 1.54460 1.56035 1.58031 1.58213 1.58903 1.59581 1.60962 1.62257 1.63066 1.63908 1.65235 1.65369 1.67116 1.67390 1.68935 1.70540 1.72009 1.74859 1.75502 1.77458 1.77715 1.79896 1.80430 1.83084 1.84102 1.86406 1.87455 1.87892 1.89840 1.91227 1.92522 1.93867 1.94348 1.98030 1.99419 2.01013 2.03705 2.10080 2.12807 2.13825 2.16375 2.17710 2.19315 2.20995 2.23439 2.23751 2.27173 2.29021 2.30951 2.32638 2.33413 2.35375 2.37762 2.40136 2.42344 2.53663 2.58133 2.63316 2.65747 2.69009 2.70832 2.72433 2.73777 2.74361 2.76098 2.77545 2.77585 2.79092 2.80676 2.82009 2.83231 2.84056 2.85583 2.88532 2.89787 2.96033 2.98249 2.99379 3.03668 3.08881 3.10395 3.11960 3.14327 3.15870 3.16317 3.17822 3.19932 3.20476 3.22275 3.24028 3.25846 3.26934 3.27830 3.28244 3.31097 3.33291 3.33710 3.35230 3.35697 3.37071 3.37677 3.39224 3.39583 3.40590 3.41593 3.42895 3.44062 3.44526 3.46098 3.46592 3.47358 3.48775 3.50456 3.50773 3.51110 3.51695 3.53674 3.55601 3.56478 3.57848 3.58375 3.59498 3.61797 3.62357 3.64592 3.68801 3.72859 3.74309 3.78291 3.79533 3.80972 3.84083 3.85801 3.89576 3.94363 3.99886 4.02158 4.03057 4.04208 4.06291 4.08106 4.08934 4.09949 4.11075 4.12232 4.14442 4.15023 4.16086 4.18207 4.20666 4.23571 4.23963 4.26144 4.28030 4.28814 4.28988 4.31894 4.34217 4.34772 4.36607 4.38173 4.39797 4.41543 4.45348 4.61132 4.62299 4.63458 4.64278 4.65083 4.65283 4.66892 4.67570 4.68871 4.69191 4.72983 4.73116 4.73936 4.74912 4.75306 4.75579 4.78056 4.80526 4.82079 4.82715 4.84170 4.85258 4.86782 4.87272 4.88158 4.90589 4.91386 4.93383 4.96465 4.97579 4.99973 5.01192 5.03017 5.03598 5.04120 5.05880 5.06701 5.07382 5.07787 5.11027 5.13873 5.14107 5.14661 5.16380 5.17503 5.18050 5.18639 5.20855 5.21995 5.22972 5.25453 5.26794 5.27184 5.29185 5.29619 5.30079 5.30856 5.31597 5.31932 5.33428 5.34572 5.34870 5.36193 5.37101 5.38153 5.39001 5.39994 5.40555 5.41157 5.41399 5.42697 5.44216 5.45442 5.45984 5.47951 5.49154 5.51389 5.52708 5.54800 5.55379 5.56101 5.58288 5.59007 5.59563 5.59999 5.60815 5.61185 5.61729 5.64174 5.64947 5.66547 5.68060 5.68770 5.70138 5.72320 5.73496 5.74811 5.76009 5.76179 5.77731 5.80065 5.81270 5.82699 5.88215 5.90108 5.91032 5.91892 5.94341 5.97374 6.09955 6.42186 6.46886 6.49297 6.50025 6.53727 6.58966 6.64000 6.64108 6.64398 6.65343 6.66829 6.71304 6.73474 6.74899 6.77260 6.78342 6.86391 6.89888 6.91376 6.93312 6.94219 6.95312 6.95678 6.97824 6.98453 6.99415 6.99945 7.00752 7.01944 7.03573 7.04612 7.04953 7.06750 7.07490 7.10352 7.12335 7.14858 7.16283 7.17643 7.22244 7.35485 7.37179 7.39977 7.44486 7.46725 7.65892 8.04440 8.05713 14.35951 14.37558 14.37623 14.38088 14.38389 14.38868 14.39001 14.39400 14.39735 14.40636 14.41538 14.42266 14.42834 14.43183 14.43472 14.43849 14.44850 14.45373 14.46017 14.46925 14.47795 14.48304 14.48767 14.49434 14.51342 14.52562 14.59974 14.66565 14.66986 14.67438 14.68329 14.68817 14.70131 14.70756 14.71033 14.77974 14.93325 15.03328 15.05250 15.06697 15.06983 15.07482 15.07756 15.08275 15.09215 15.99770 19.32817 19.34074 19.36312 19.36718 19.37489 19.38721 19.39577 19.41725 19.44125 19.47947 19.51943 19.57372 19.58107 19.63370 19.64892 50.00715 50.02147 50.02455 50.03963 50.04242 50.06012 50.06625 50.11029 50.13403 66.98316 67.06864 67.07754 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 1.309856 -0.445614 -0.467046 -0.498159 -1.291177 0.761530 0.704167 0.365398 0.458130 0.452818 -0.854019 0.539650 -0.913079 0.436928 0.296912 0.466852 -0.894573 0.449004 -0.674121 0.320935 -0.759323 0.282662 -0.734896 0.317172 0.399187 -0.798530 0.495741 0.290999 -0.753081 0.431607 0.304069 -0.00000 4.1353 -1.6692 -1.7103 4.7762 -69.9595 -101.1107 -81.3910 8.8935 0.0148 -17.2199 14.1943 -16.9570 2.7628 8.8935 0.0148 -17.2199 147.5824 -15.4932 -19.6477 -33.5369 -64.5839 10.1182 0.6991 -8.7518 -11.4127 12.5562 -2021.8606 -1683.2376 -849.7884 72.3556 68.0057 -2.7697 -83.2971 -111.9793 -120.4833 -647.8640 -423.3924 -335.1350 -68.2144 59.4738 25.6234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF272 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0854909 RMSD=2.305e-09 Dipole=-0.0323598,-0.5393981,1.7997191 Quadrupole=-4.9220852,-0.0584973,4.9805824,9.436681,-11.2857747,10.1956757 PG=C01 [X(B1F3H18O9)] 0 0.944883275 -1.3769342809 0.8747820598 0 0.3425818969 -1.5563869404 2.1369269993 0 2.1358869579 -2.0910885687 0.7814098636 0 0.036696664 -1.8137940063 -0.1259859663 0 1.2512408906 0.0688704998 0.7053889298 0 0.4342283893 0.6852870893 0.5793247719 0 1.9565952855 0.2836799735 -0.0194150776 0 -1.405177703 -1.0922895098 2.6127051325 0 0.7733520096 1.9694154779 -2.6630620343 0 -1.9051355247 1.0930890874 3.0016716652 0 2.9563509712 0.6570049556 -1.0753886934 0 2.3985600714 0.8607661378 -1.8749699505 0 -0.7691847763 1.5824341954 0.3801087129 0 -1.4787033073 0.95227454 0.1085083565 0 3.4823917764 -0.1188910895 -1.3092808761 0 -1.0381212306 1.8810563955 1.2818287935 0 1.2804847689 1.2416507989 -3.084961623 0 0.6886993598 0.4604281725 -3.0445683946 0 -2.274454402 -0.6640770203 2.6911581545 0 -2.7799074715 -1.2019172666 3.3135892989 0 -1.6426433723 2.0356790958 2.9390306119 0 -0.9065631489 2.1330777133 3.5560944102 0 -2.6269440759 -0.4030791986 -0.0812547863 0 -1.999439307 -1.0679966723 -0.3970615382 0 -2.6725624441 -0.5649094944 0.8830367531 0 -0.1216940785 3.2414327105 -1.7429095466 0 -0.3694166016 2.7304246973 -0.9427818872 0 0.4966620986 3.9132089481 -1.4298549997 0 -0.3149570987 -1.0313306444 -2.8365590906 0 -0.1361256709 -1.3495358156 -1.9372047791 0 -0.01581004 -1.7433923042 -3.4159060223