Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 8h2O-BF3/ CONF143 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6731,-1.5728,.7056;1.0135,-2.753,1.3519;1.5711,-1.3482,-.346;-.6276,-1.6444,.2072;.7138,-.4586,1.6927;1.6092,-.2826,2.1258;.2359,.5015,1.4439;-3.1202,1.811,-2.464;-2.9184,1.2025,-.1144;-.3575,1.6649,1.2269;-.121,1.9896,.327;2.975,.041,2.8367;3.2295,-.7359,3.3479;-1.3323,1.475,1.1693;3.6493,.1095,2.1511;-2.5098,1.4307,-1.8242;-2.2083,.567,-2.2036;-2.9368,1.0804,.858;-2.949,.1252,.9789;-.0103,2.3997,-1.3772;-.9431,2.1911,-1.6097;.1127,3.3304,-1.5916;1.0663,.291,-2.8634;1.4572,-.2471,-2.1663;.7901,1.1046,-2.4001;-1.4413,-.8557,-2.7215;-.5388,-.4937,-2.8614;-1.3632,-1.3459,-1.8959; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084124/Gau-4564.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084124/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF14 #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 8h2O-BF3/ CONF143 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 14 16 16 17 18 20 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 20 13 15 18 17 21 26 19 21 22 25 24 25 27 27 28 1.388 1.401 1.3947 1.4891 1.0101 1.1009 1.5734 1.3238 0.9626 1.7727 0.9803 0.9856 0.9949 1.7563 0.9641 0.9641 1.6814 0.9904 1.7546 1.6972 0.963 0.9838 0.963 1.8342 0.9635 0.9761 1.7867 0.9824 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 14 11 11 11 21 21 22 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 21 17 21 21 14 19 19 21 22 25 22 25 25 25 27 27 27 28 28 109.1824 110.5754 108.7179 109.7379 111.108 107.5067 116.0276 119.394 109.2567 109.3712 106.3193 104.1877 107.636 107.487 104.4576 123.0769 106.4369 118.4411 109.1115 98.2601 98.8012 97.845 104.3732 102.805 96.89 116.7267 113.8154 105.8698 97.6017 120.1689 103.7052 96.7936 96.3925 98.6135 101.632 103.5914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 10 16 16 20 23 5 5 16 10 10 16 16 20 23 6 7 9 11 14 17 21 25 27 6 7 9 11 14 17 21 25 27 12 10 18 20 18 26 20 23 26 12 10 18 20 18 26 20 23 26 22 19 1 1 1 5 1 1 1 22 19 1 1 1 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7444 170.2921 177.0128 175.9625 171.8655 165.3522 171.3294 174.0755 177.3751 176.0724 172.4154 167.6357 187.1546 185.4565 179.5958 171.0807 173.0039 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 8 8 17 17 21 21 8 8 8 9 9 9 17 17 17 8 8 9 9 21 21 11 11 21 21 22 22 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 25 21 22 25 14 19 14 19 14 19 11 22 25 11 22 25 11 22 25 27 28 27 28 27 28 24 27 24 27 24 27 17 28 17 28 61.2182 -164.6472 -58.9589 75.1757 -179.0484 -44.9139 -47.8141 64.7574 90.4061 -157.0224 -62.6285 49.8964 158.4921 -88.9831 -104.4336 1.531 9.0605 115.0251 106.1289 -143.9532 6.6281 -3.9908 105.9272 -103.4915 -142.6021 114.121 89.0556 -14.2213 -11.6663 -114.9432 145.4766 25.101 -100.5946 9.1272 -111.2484 123.0559 -100.7445 138.8799 13.1842 109.2924 -145.7353 -112.7291 -7.7567 -13.0195 91.9528 -16.3173 80.4347 -115.5492 -18.7972 131.7619 -131.486 115.2403 12.5243 11.0537 -91.6623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 929.2455927906 28 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= 360 RedAO= T EigKep= 1.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 38 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00196 0.00271 0.00318 0.00394 0.00455 0.00519 0.00644 0.00704 0.00882 0.01060 0.01382 0.01500 0.01560 0.01865 0.01940 0.02476 0.02791 0.03039 0.03342 0.03929 0.03996 0.04388 0.04440 0.04526 0.04996 0.05319 0.05384 0.05513 0.05642 0.05727 0.06083 0.06259 0.06415 0.06649 0.06853 0.06933 0.06960 0.07505 0.07626 0.08064 0.08316 0.08478 0.08979 0.09523 0.10398 0.11446 0.11961 0.12045 0.12474 0.14768 0.16107 0.17917 0.20001 0.21835 0.26010 0.27656 0.31260 0.32720 0.42440 0.44920 0.45463 0.46731 0.47354 0.48296 0.48486 0.48885 0.50389 0.51454 0.53942 0.54600 0.54682 0.54793 0.54880 0.55090 0.55341 0.66071 1.39731 -9.19208120e-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 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 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 2.63815 2.67444 2.66191 2.81434 1.90700 1.99764 3.00988 2.70240 1.82372 3.39803 1.85611 1.85872 1.86717 3.37768 1.82745 1.82730 3.32818 1.86811 3.40349 3.30990 1.82487 1.85799 1.82404 3.44637 1.83292 1.85038 3.49945 1.85437 1.83324 1.90883 1.93637 1.90010 1.91826 1.92608 1.87399 2.01097 2.04381 1.92841 1.94071 1.86077 1.81745 1.92939 1.92731 1.83386 2.13084 1.85940 2.14984 1.81066 1.72491 1.72421 1.69105 1.82940 1.84850 1.72198 2.08760 1.78243 1.85827 1.78853 2.15615 1.82671 1.59238 1.66022 1.72225 1.78734 1.80027 3.15094 3.11354 2.99569 3.10161 3.10140 2.94366 2.82879 3.03690 2.94834 3.10951 3.06695 3.01294 2.93309 3.28509 3.21793 3.13475 2.97562 3.00238 1.18482 -2.78568 -0.91028 1.40241 -3.00078 -0.68810 -0.95781 1.01993 1.42624 -2.87921 -1.14322 0.88442 2.76259 -1.49295 -1.83208 0.02998 0.18600 2.04805 1.87821 -2.43680 0.06494 -0.06321 1.90498 -1.87647 -2.66828 1.75606 1.49199 -0.36686 -0.25818 -2.11703 2.64126 0.46597 -1.85667 0.19386 -1.98143 1.97912 -1.62643 2.48147 0.15883 1.96478 -2.49472 -2.01009 -0.18640 -0.27418 1.54950 -0.12491 1.46044 -1.88310 -0.29774 2.32885 -2.36898 2.06057 0.26105 0.23486 -1.56466 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00008 0.00000 -0.00001 0.00005 -0.00004 -0.00013 0.00006 -0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00024 -0.00001 -0.00001 0.00009 -0.00001 -0.00025 0.00007 -0.00001 0.00000 -0.00000 0.00060 -0.00000 -0.00004 -0.00017 -0.00001 -0.00001 -0.00000 0.00002 -0.00005 0.00002 0.00002 -0.00000 -0.00011 0.00001 -0.00017 -0.00017 0.00015 -0.00003 0.00029 0.00018 0.00002 -0.00041 0.00000 0.00046 0.00003 -0.00055 0.00067 0.00018 0.00003 -0.00029 0.00004 0.00006 0.00052 -0.00006 -0.00062 -0.00008 -0.00004 -0.00019 0.00046 -0.00046 -0.00006 0.00002 0.00053 -0.00004 0.00003 0.00012 0.00003 -0.00017 0.00034 -0.00054 -0.00015 -0.00007 0.00009 0.00034 -0.00002 0.00037 0.00022 -0.00023 0.00001 0.00015 0.00039 0.00001 0.00041 0.00003 0.00037 0.00000 0.00005 0.00000 -0.00031 -0.00036 0.00009 0.00037 0.00014 0.00042 0.00015 0.00016 -0.00007 -0.00006 -0.00004 -0.00009 0.00052 -0.00017 -0.00021 0.00039 0.00014 0.00035 0.00047 0.00068 -0.00011 0.00010 -0.00064 -0.00082 -0.00011 0.00022 0.00004 0.00075 0.00015 -0.00003 0.00068 0.00022 0.00011 -0.00017 -0.00027 -0.00065 -0.00075 -0.00005 -0.00015 -0.00002 -0.00012 0.00058 0.00048 0.00000 0.00012 0.00006 0.00018 -0.00000 -0.00001 -0.00000 0.00003 0.00003 -0.00010 -0.00020 0.00032 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00011 0.00001 -0.00015 -0.00004 0.00001 0.00001 -0.00000 0.00008 0.00001 0.00000 0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00008 -0.00002 -0.00010 -0.00005 0.00006 0.00004 -0.00003 -0.00020 -0.00000 0.00022 -0.00001 -0.00008 0.00012 0.00006 -0.00005 0.00002 0.00003 0.00006 -0.00006 0.00001 -0.00007 0.00002 0.00000 -0.00003 0.00000 -0.00010 -0.00003 0.00001 -0.00028 0.00000 -0.00010 -0.00025 -0.00013 -0.00016 0.00010 0.00013 0.00039 0.00020 -0.00021 -0.00003 -0.00018 -0.00016 -0.00017 -0.00012 0.00005 -0.00001 -0.00006 0.00007 -0.00009 0.00004 -0.00009 0.00004 -0.00040 -0.00049 -0.00022 -0.00031 0.00020 0.00021 0.00028 0.00029 0.00010 0.00007 0.00002 -0.00001 -0.00026 -0.00022 -0.00016 -0.00003 0.00000 0.00006 0.00003 0.00002 0.00019 0.00018 0.00010 0.00009 -0.00024 -0.00039 -0.00029 -0.00006 -0.00021 -0.00011 -0.00006 -0.00020 -0.00011 0.00049 0.00047 0.00017 0.00015 0.00010 0.00008 -0.00006 -0.00008 -0.00007 -0.00010 -0.00000 -0.00003 0.00025 0.00027 0.00024 0.00026 0.00005 -0.00009 0.00000 0.00002 0.00007 -0.00014 -0.00033 0.00038 -0.00000 -0.00005 0.00000 0.00001 -0.00000 -0.00027 -0.00001 -0.00001 -0.00003 -0.00000 -0.00040 0.00003 -0.00000 0.00001 -0.00000 0.00068 0.00000 -0.00004 -0.00012 0.00001 -0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00002 -0.00010 0.00000 -0.00009 -0.00020 0.00006 -0.00007 0.00034 0.00022 -0.00001 -0.00062 -0.00000 0.00069 0.00002 -0.00064 0.00079 0.00024 -0.00002 -0.00027 0.00007 0.00012 0.00045 -0.00005 -0.00069 -0.00006 -0.00003 -0.00022 0.00047 -0.00056 -0.00009 0.00003 0.00025 -0.00003 -0.00007 -0.00013 -0.00010 -0.00033 0.00043 -0.00042 0.00024 0.00012 -0.00013 0.00031 -0.00020 0.00021 0.00005 -0.00034 0.00006 0.00013 0.00033 0.00008 0.00032 0.00008 0.00029 0.00004 -0.00035 -0.00049 -0.00053 -0.00067 0.00029 0.00058 0.00042 0.00070 0.00024 0.00023 -0.00005 -0.00007 -0.00030 -0.00031 0.00036 -0.00020 -0.00021 0.00046 0.00017 0.00037 0.00066 0.00086 -0.00001 0.00019 -0.00089 -0.00121 -0.00041 0.00016 -0.00016 0.00064 0.00010 -0.00023 0.00058 0.00070 0.00058 -0.00000 -0.00013 -0.00055 -0.00067 -0.00011 -0.00024 -0.00009 -0.00022 0.00058 0.00045 0.00025 0.00039 0.00030 0.00044 2.63819 2.67435 2.66191 2.81435 1.90707 1.99750 3.00954 2.70277 1.82372 3.39798 1.85611 1.85874 1.86717 3.37741 1.82744 1.82729 3.32816 1.86811 3.40309 3.30993 1.82487 1.85800 1.82404 3.44706 1.83293 1.85034 3.49933 1.85438 1.83323 1.90885 1.93636 1.90005 1.91827 1.92610 1.87401 2.01087 2.04381 1.92832 1.94051 1.86082 1.81737 1.92973 1.92753 1.83386 2.13022 1.85940 2.15053 1.81067 1.72427 1.72500 1.69128 1.82937 1.84823 1.72205 2.08772 1.78289 1.85822 1.78784 2.15609 1.82668 1.59216 1.66069 1.72169 1.78725 1.80030 3.15119 3.11351 2.99562 3.10148 3.10130 2.94333 2.82922 3.03648 2.94858 3.10963 3.06682 3.01325 2.93289 3.28531 3.21798 3.13440 2.97568 3.00252 1.18515 -2.78560 -0.90996 1.40248 -3.00050 -0.68806 -0.95815 1.01944 1.42571 -2.87988 -1.14293 0.88500 2.76301 -1.49225 -1.83183 0.03021 0.18595 2.04799 1.87791 -2.43710 0.06530 -0.06341 1.90477 -1.87602 -2.66811 1.75642 1.49266 -0.36599 -0.25819 -2.11684 2.64037 0.46475 -1.85707 0.19402 -1.98159 1.97976 -1.62633 2.48124 0.15941 1.96549 -2.49414 -2.01009 -0.18653 -0.27473 1.54883 -0.12502 1.46021 -1.88319 -0.29796 2.32943 -2.36852 2.06082 0.26144 0.23516 -1.56422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001599 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.689252e-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 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 14 16 16 17 18 20 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 20 13 15 18 17 21 26 19 21 22 25 24 25 27 27 28 1.396 1.4153 1.4086 1.4893 1.0091 1.0571 1.5928 1.43 0.9651 1.7982 0.9822 0.9836 0.9881 1.7874 0.967 0.967 1.7612 0.9886 1.801 1.7515 0.9657 0.9832 0.9652 1.8237 0.9699 0.9792 1.8518 0.9813 0.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 14 11 11 11 21 21 22 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 21 17 21 21 14 19 19 21 22 25 22 25 25 25 27 27 27 28 28 109.3682 110.9458 108.8679 109.908 110.3562 107.372 115.2202 117.1017 110.4896 111.1946 106.6142 104.1321 110.5459 110.4268 105.0726 122.088 106.5359 123.1768 103.743 98.8298 98.7902 96.8898 104.8166 105.9112 98.6623 119.6105 102.1258 106.471 102.4754 123.538 104.6629 91.2369 95.1236 98.6778 102.4073 103.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 10 16 16 20 23 5 5 16 10 10 16 16 20 6 7 9 11 14 17 21 25 27 6 7 9 11 14 17 21 25 12 10 18 20 18 26 20 23 26 12 10 18 20 18 26 20 23 22 19 1 1 1 5 1 1 1 22 19 1 1 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3928 171.6406 177.7091 177.6973 168.6595 162.0774 174.0015 168.9273 178.1616 175.7234 172.6286 168.0539 188.2221 184.3736 179.6078 170.4907 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 8 8 17 17 21 21 8 8 8 9 9 9 17 17 17 8 8 9 9 21 21 11 11 21 21 22 22 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 25 21 22 25 14 19 14 19 14 19 11 22 25 11 22 25 11 22 25 27 28 27 28 27 28 24 27 24 27 24 27 17 28 17 67.8854 -159.6075 -52.1552 80.352 -171.9322 -39.425 -54.8783 58.4376 81.7175 -164.9666 -65.5017 50.6737 158.2849 -85.5396 -104.9702 1.7178 10.6569 117.3449 107.6133 -139.6181 3.7207 -3.6215 109.1471 -107.514 -152.8811 100.6146 85.485 -21.0193 -14.7925 -121.2968 151.3329 26.6981 -106.3792 11.1073 -113.5276 113.3952 -93.1875 142.1776 9.1004 112.5737 -142.9367 -115.1695 -10.6799 -15.7096 88.78 -7.157 83.6773 -107.8937 -17.0594 133.4332 -135.7325 118.062 14.9573 13.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0284578235 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6731,-1.5728,.7056;1.0135,-2.753,1.3519;1.5711,-1.3482,-.346;-.6276,-1.6444,.2072;.7138,-.4586,1.6927;1.6092,-.2826,2.1258;.2359,.5015,1.4439;-3.1202,1.811,-2.464;-2.9184,1.2025,-.1144;-.3575,1.6649,1.2269;-.121,1.9896,.327;2.975,.041,2.8367;3.2295,-.7359,3.3479;-1.3324,1.475,1.1693;3.6493,.1095,2.1511;-2.5098,1.4307,-1.8242;-2.2083,.567,-2.2036;-2.9368,1.0804,.858;-2.949,.1252,.9789;-.0103,2.3997,-1.3772;-.9431,2.1911,-1.6097;.1127,3.3304,-1.5916;1.0663,.291,-2.8634;1.4572,-.2471,-2.1663;.7901,1.1046,-2.4001;-1.4413,-.8557,-2.7215;-.5388,-.4937,-2.8614;-1.3632,-1.3459,-1.8959; 0.000000 1.388006 0.000000 1.400994 2.273155 0.000000 1.394726 2.287470 2.286449 0.000000 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6.817908 5.056462 5.341618 5.050184 5.395599 4.151133 3.677145 3.987218 3.307469 2.352300 6.214746 7.116713 3.626765 6.073682 3.246635 3.660390 4.512550 5.123973 0.962957 1.553438 0.000000 4.045586 5.199830 3.046216 4.005518 4.630849 5.051397 4.391680 4.471743 4.926028 4.543754 3.804431 6.016453 6.656919 4.839255 5.643662 3.894516 3.351807 5.522470 5.559978 2.795411 3.036451 3.429965 0.000000 3.258880 4.342140 2.130466 3.454320 3.935675 4.294988 3.884017 5.027611 5.045550 4.296848 3.702750 5.236159 5.812608 4.676937 4.855214 4.320777 3.755013 5.496966 5.426340 3.127603 3.466475 3.864809 0.963539 0.000000 4.102194 5.386017 3.293298 4.045411 4.381876 4.804130 3.930303 3.974072 4.357408 3.845311 3.008404 5.773215 6.509837 4.169277 5.466215 3.365592 3.052559 4.950382 5.133972 1.834164 2.193019 2.463062 0.976149 1.525437 0.000000 4.090276 5.120447 3.867839 3.140353 4.928255 5.755933 4.691004 3.161680 3.635239 4.808157 4.374081 7.155576 7.659554 4.536817 7.112615 2.678515 1.697206 4.335726 4.114373 3.801682 3.281386 4.606009 2.761026 3.013289 2.987524 0.000000 3.918776 5.026539 3.392494 3.278468 4.723370 5.434235 4.486205 3.483274 4.010675 4.626769 4.062945 6.715781 7.267338 4.555468 6.559736 2.943459 2.084463 4.697098 4.575974 3.294579 2.989775 4.081798 1.786704 2.127914 2.129212 0.982375 0.000000 3.311456 4.263443 3.318433 2.247940 4.240169 5.112680 4.138074 3.657265 3.476548 4.452853 4.196387 6.568173 6.997283 4.165766 6.604690 3.004854 2.113745 3.993404 3.597601 4.016065 3.573314 4.913094 3.085137 3.038894 3.300876 0.963370 1.529032 0.000000 BF3H16O8 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 0 195.8014096 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4.319140 6.737970 2.726017 1.751524 4.177949 3.955916 3.799323 3.333688 4.650716 2.815007 2.948592 3.018965 0.000000 3.703435 4.833194 3.149012 3.117928 4.499808 5.123189 4.259186 3.573024 3.934760 4.417827 3.899250 6.340138 6.943641 4.364143 6.167215 2.992226 2.132935 4.584585 4.485594 3.299207 3.044927 4.126260 1.851831 2.108935 2.170698 0.981290 0.000000 2.971156 3.955134 2.994411 1.942534 3.914149 4.733554 3.792690 3.717132 3.323807 4.130289 3.940000 6.162224 6.649393 3.852424 6.200924 3.044768 2.176950 3.774580 3.398601 3.968338 3.592517 4.897388 3.070022 2.895039 3.257528 0.970107 1.528759 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5994,-.5916,-.7645;-2.7039,-.9624,-1.5336;-1.512,-1.4351,.3686;-.4114,-.6743,-1.5168;-1.7608,.8275,-.3426;-2.5094,.999,.312;-.887,1.3451,-.0493;4.3992,-.062,-.3193;2.6046,1.2424,-1.3616;.2733,2.1166,.2725;.8076,1.68,.9734;-3.6982,1.3141,1.3241;-4.5536,1.1429,.9068;.8569,2.0949,-.5245;-3.6638,.7147,2.0821;3.4534,.1157,-.2465;2.9932,-.7474,-.3896;2.0049,1.8568,-1.8388;1.5522,1.3048,-2.489;1.9745,.7748,1.9803;2.6573,.6,1.2947;2.425,1.2224,2.7072;.7654,-1.7398,2.0548;-.0906,-1.5874,1.6249;1.1589,-.8479,2.1468;1.8859,-2.0998,-.5024;1.5643,-2.1056,.4247;1.1403,-1.7185,-.9921; 0.6824347 0.3844527 0.3725896 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= 372 371 371 371 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 2.04D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 8.27051869e-01 1.66996176e+00 2.05782191e+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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000588338 0.006685499 0.004582909 0.003070929 -0.009020551 0.005545889 0.006261197 0.003565034 -0.007943386 -0.009509509 0.000804235 -0.004574910 0.001095616 0.000722908 0.001212198 -0.003267766 -0.001201947 -0.002217185 0.001525283 -0.003851217 -0.000008724 -0.001894562 0.001152016 -0.001474624 0.000433291 0.000616462 -0.002806606 -0.001255367 0.003133285 0.000150740 0.000236260 0.000436799 -0.000638396 -0.000011637 0.001213567 0.001181996 0.000788106 -0.002342566 0.002511781 0.000776931 0.000450962 0.000119253 0.002338820 0.001168368 -0.002331110 0.000038717 0.000874975 0.001496133 -0.000139863 -0.000468746 -0.000724422 -0.001570035 0.001453372 0.002106368 -0.000737109 -0.003192473 0.000987344 0.001779949 -0.001319149 0.000101912 -0.002070870 -0.000374427 -0.000317293 0.001001828 0.002522045 -0.000400037 -0.000144681 -0.000227159 -0.003322498 0.002146572 -0.003433909 0.003943055 -0.000953674 0.003051328 0.001516815 -0.001564785 -0.000196387 -0.002392828 0.001760347 0.000648063 -0.000774513 0.000454350 -0.002870386 0.004470137 0.009509509 0.002772739 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555916163420 -936.555916985301 -0.000000821881 -936.555916984472 0.000000000829 -936.555916995001 -0.000000010529 -936.555916995142 -0.000000000140 -936.555916995113 0.000000000029 -936.555916995 6 9.335031907050e+02 -4.084725105340e+03 1.282519412096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT26860.800S Fri May 5 10:47:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.999196 -0.441364 -0.454627 -0.429722 -0.984561 0.568050 0.631887 0.349987 0.397349 -0.815297 0.429167 -0.640727 0.331319 0.423239 0.330133 -0.786239 0.439072 -0.667495 0.301350 -0.743740 0.413185 0.347435 -0.673616 0.312622 0.372493 -0.714201 0.380875 0.324230 -0.00000 -24.65529 -24.65268 -24.64779 -19.16260 -19.15018 -19.13460 -19.13200 -19.12952 -19.12625 -19.12239 -19.11898 -6.87169 -1.20945 -1.16714 -1.16285 -1.06389 -1.03575 -1.03192 -1.01991 -1.01882 -1.01159 -1.00540 -0.99834 -0.59704 -0.58520 -0.55210 -0.54990 -0.54368 -0.53797 -0.53313 -0.53220 -0.53144 -0.52310 -0.50989 -0.50069 -0.44457 -0.43555 -0.43259 -0.42669 -0.41898 -0.41416 -0.40890 -0.40171 -0.39751 -0.39426 -0.39331 -0.37824 -0.37621 -0.36705 -0.34624 -0.33621 -0.33194 -0.32934 -0.32428 -0.32366 -0.31778 -0.00601 0.01284 0.02642 0.03200 0.05526 0.06025 0.07810 0.08846 0.09597 0.10475 0.11206 0.12392 0.12717 0.13275 0.13419 0.14488 0.14926 0.15295 0.15481 0.16729 0.17656 0.17848 0.18576 0.18909 0.19479 0.19727 0.20447 0.21060 0.21567 0.22110 0.22576 0.23257 0.23984 0.24343 0.24856 0.25378 0.25735 0.26289 0.26686 0.26975 0.27504 0.27596 0.27999 0.28528 0.28599 0.29294 0.29984 0.30223 0.30921 0.31760 0.31881 0.33385 0.33660 0.34433 0.35859 0.37166 0.38221 0.40489 0.40817 0.41787 0.44093 0.45755 0.45925 0.47141 0.48326 0.49755 0.50547 0.50868 0.52808 0.53511 0.53721 0.54349 0.55934 0.57069 0.57631 0.58493 0.59087 0.60000 0.60737 0.63119 0.63171 0.65766 0.66480 0.67147 0.68054 0.69423 0.70328 0.75395 0.93064 0.93787 0.94597 0.95477 0.96970 0.97411 0.98969 0.99808 1.00572 1.00930 1.01507 1.01820 1.02725 1.03809 1.04432 1.05581 1.06370 1.07098 1.07857 1.09483 1.10875 1.12291 1.12681 1.12883 1.14270 1.18303 1.22695 1.24819 1.26016 1.26379 1.27097 1.28954 1.29988 1.30611 1.30805 1.32340 1.32592 1.33653 1.35452 1.36450 1.36932 1.38241 1.38871 1.39270 1.40156 1.40579 1.41084 1.42401 1.44049 1.45416 1.46759 1.47918 1.48362 1.49406 1.50078 1.52186 1.53223 1.54150 1.55689 1.58184 1.58638 1.59473 1.59922 1.62981 1.65169 1.66041 1.67401 1.68671 1.70358 1.73086 1.74439 1.76996 1.78616 1.79134 1.84409 1.84958 1.90025 1.96214 1.97747 2.00946 2.03716 2.04307 2.04786 2.07077 2.07749 2.10242 2.18682 2.21040 2.24592 2.26622 2.28079 2.29710 2.31351 2.32933 2.35230 2.36594 2.36887 2.40636 2.44685 2.46770 2.56446 2.57050 2.57561 2.60523 2.64977 2.67777 2.68860 2.70534 2.72298 2.74988 2.76492 2.79274 2.80942 2.83464 2.84469 2.90070 3.06556 3.08087 3.09219 3.10348 3.10617 3.12133 3.12876 3.13359 3.14848 3.14903 3.16005 3.17917 3.20682 3.21315 3.24907 3.25921 3.29504 3.29682 3.32214 3.33257 3.33907 3.35536 3.38062 3.46919 3.60734 3.67301 3.67932 3.70493 3.70982 3.73212 3.75913 3.78553 3.79569 3.80140 3.80608 3.81057 3.83249 3.84989 3.86804 3.87813 3.89639 3.91104 3.91898 3.92347 3.93250 3.93893 3.95536 3.96324 3.96793 4.08399 4.23384 4.25431 4.38152 4.64435 4.66016 4.96995 5.00180 5.01385 5.03534 5.04142 5.05242 5.06512 5.07901 5.34515 5.37137 5.38386 5.40253 5.44809 5.46035 5.49033 5.55887 5.58737 5.63444 5.66152 5.67608 5.68663 5.69664 5.72771 5.81844 6.30656 6.33337 6.35137 6.40246 6.42228 6.45816 6.48412 6.61841 6.65578 14.54338 49.86413 49.90125 49.90737 49.91178 49.92573 49.93473 49.94594 49.96900 66.82502 66.83977 66.84297 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.989073 -0.423818 -0.449502 -0.427607 -0.912367 0.567506 0.611705 0.352697 0.394165 -0.798579 0.412730 -0.645117 0.334228 0.399902 0.332244 -0.767437 0.419331 -0.678456 0.304033 -0.734886 0.391157 0.356234 -0.710691 0.312984 0.391093 -0.713770 0.362940 0.330209 -0.00000 7.06093335e-01 1.68832023e+00 1.91555324e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7947 4.2913 4.8689 6.7336 -38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022 32.8045 -30.3713 -2.4332 -1.8547 -7.5641 7.4022 -9.8003 -4.3481 14.2593 -15.4733 28.4211 72.3821 6.5859 26.5843 1.8608 29.3572 -1105.4916 -1121.9629 -750.3956 -93.5481 -137.1460 47.5446 41.9224 -11.7257 88.3864 -606.9776 -421.7364 -350.8915 32.0082 60.2498 25.6085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.555917 3.871E-9 1.274E-5 12.7830958,-5.3992481,-7.3838478,-2.135845,17.8274869,-13.1104295 C01 [X(B1F3H16O8)] 0.6084185 2.5770226 0.0843731 0.000012150 -0.000008577 -0.000025688 -0.000013029 -0.000011019 0.000020264 -0.000021154 -0.000000766 0.000024343 -0.000017412 0.000006058 0.000005226 -0.000015424 0.000017940 0.000002839 0.000002176 0.000009252 -0.000004972 0.000023190 -0.000028069 0.000001240 -0.000009434 -0.000001148 0.000002757 -0.000008183 0.000014044 -0.000012732 -0.000005485 0.000023155 0.000004604 0.000008908 0.000004116 -0.000017871 -0.000012535 -0.000021165 0.000014192 0.000008910 -0.000003476 0.000003400 -0.000014377 0.000004574 -0.000000632 -0.000005119 -0.000009398 -0.000002796 0.000044162 0.000023411 -0.000000936 -0.000001390 -0.000004059 -0.000010593 0.000016818 0.000022416 0.000004612 0.000001857 0.000008965 -0.000002610 0.000013489 -0.000001178 0.000015858 -0.000004775 -0.000006645 -0.000003866 0.000014284 -0.000002725 -0.000012226 -0.000001705 -0.000011533 -0.000002120 -0.000000532 -0.000009715 0.000001924 0.000004360 -0.000013377 -0.000012377 -0.000006737 -0.000018372 -0.000000657 0.000002648 0.000010981 0.000002407 -0.000015662 0.000006307 0.000006412 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5709,-1.604,.7378;.818,-2.8016,1.4113;1.4851,-1.4712,-.3343;-.7499,-1.564,.2497;.726,-.4728,1.694;1.6671,-.3119,2.0207;.2619,.4417,1.4375;-3.2006,1.7175,-2.6096;-2.9952,1.1791,-.2271;-.4186,1.6733,1.1822;-.1885,2.0293,.2947;3.1341,-.0435,2.58;3.4334,-.7886,3.119;-1.3799,1.4558,1.1131;3.7682,.0108,1.852;-2.55,1.4536,-1.9475;-2.1901,.5803,-2.2391;-3.0522,1.0443,.7442;-3.1206,.0877,.8571;-.0737,2.5334,-1.4163;-.9927,2.3224,-1.6948;.0707,3.4633,-1.6309;1.2423,.3357,-2.525;1.4741,-.1987,-1.7495;.8848,1.1685,-2.1543;-1.2884,-.8971,-2.5078;-.4026,-.5039,-2.6618;-1.2149,-1.2623,-1.612; Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 8h2O-BF3/ CONF143 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5709,-1.604,.7378;.818,-2.8016,1.4113;1.4851,-1.4712,-.3343;-.7499,-1.564,.2497;.726,-.4728,1.694;1.6671,-.3119,2.0207;.2619,.4417,1.4375;-3.2006,1.7175,-2.6096;-2.9952,1.1791,-.2271;-.4186,1.6733,1.1822;-.1885,2.0293,.2947;3.1341,-.0435,2.58;3.4334,-.7886,3.119;-1.3799,1.4558,1.1131;3.7682,.0109,1.852;-2.55,1.4536,-1.9475;-2.1901,.5803,-2.2391;-3.0522,1.0443,.7442;-3.1206,.0877,.8571;-.0737,2.5334,-1.4163;-.9927,2.3224,-1.6948;.0707,3.4633,-1.6309;1.2423,.3357,-2.525;1.4741,-.1987,-1.7495;.8848,1.1685,-2.1543;-1.2884,-.8971,-2.5078;-.4026,-.5039,-2.6618;-1.2149,-1.2623,-1.612; Optimization 8h2O-BF3/ CONF143 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/8H2O/8h2O-BF3/water/CONF143/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 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 14 16 16 17 18 20 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 20 13 15 18 17 21 26 19 21 22 25 24 25 27 27 28 1.396 1.4153 1.4086 1.4893 1.0091 1.0571 1.5928 1.43 0.9651 1.7982 0.9822 0.9836 0.9881 1.7874 0.967 0.967 1.7612 0.9886 1.801 1.7515 0.9657 0.9832 0.9652 1.8237 0.9699 0.9792 1.8518 0.9813 0.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 14 11 11 11 21 21 22 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 21 17 21 21 14 19 19 21 22 25 22 25 25 25 27 27 27 28 28 109.3682 110.9458 108.8679 109.908 110.3562 107.372 115.2202 117.1017 110.4896 111.1946 106.6142 104.1321 110.5459 110.4268 105.0726 122.088 106.5359 123.1768 103.743 98.8298 98.7902 96.8898 104.8166 105.9112 98.6623 119.6105 102.1258 106.471 102.4754 123.538 104.6629 91.2369 95.1236 98.6778 102.4073 103.1476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 10 16 16 20 23 5 5 16 10 10 16 16 20 23 6 7 9 11 14 17 21 25 27 6 7 9 11 14 17 21 25 27 12 10 18 20 18 26 20 23 26 12 10 18 20 18 26 20 23 26 22 19 1 1 1 5 1 1 1 22 19 1 1 1 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.5355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3928 171.6406 177.7091 177.6973 168.6595 162.0774 174.0015 168.9273 178.1616 175.7234 172.6286 168.0539 188.2221 184.3736 179.6078 170.4907 172.024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 8 8 17 17 21 21 8 8 8 9 9 9 17 17 17 8 8 9 9 21 21 11 11 21 21 22 22 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 25 21 22 25 14 19 14 19 14 19 11 22 25 11 22 25 11 22 25 27 28 27 28 27 28 24 27 24 27 24 27 17 28 17 28 67.8854 -159.6075 -52.1552 80.352 -171.9322 -39.425 -54.8783 58.4376 81.7175 -164.9666 -65.5017 50.6737 158.2849 -85.5396 -104.9702 1.7178 10.6569 117.3449 107.6133 -139.6181 3.7207 -3.6215 109.1471 -107.514 -152.8811 100.6146 85.485 -21.0193 -14.7925 -121.2968 151.3329 26.6981 -106.3792 11.1073 -113.5276 113.3952 -93.1875 142.1776 9.1004 112.5737 -142.9367 -115.1695 -10.6799 -15.7096 88.78 -7.157 83.6773 -107.8937 -17.0594 133.4332 -135.7325 118.062 14.9573 13.4563 -89.6483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00097 0.00107 0.00131 0.00157 0.00185 0.00272 0.00314 0.00385 0.00411 0.00439 0.00503 0.00563 0.00619 0.00685 0.00790 0.00814 0.00830 0.00927 0.01006 0.01048 0.01121 0.01145 0.01196 0.01325 0.01352 0.01460 0.01610 0.01656 0.01776 0.01812 0.01982 0.02009 0.02092 0.02130 0.02166 0.02492 0.02645 0.02700 0.02859 0.02979 0.03917 0.04298 0.04724 0.05552 0.05797 0.06487 0.06778 0.07209 0.08542 0.08976 0.09777 0.14154 0.14762 0.15418 0.18177 0.20362 0.27497 0.28445 0.31067 0.34432 0.39085 0.39613 0.40303 0.42326 0.42742 0.44078 0.45816 0.46240 0.47068 0.50110 0.50159 0.52058 0.52223 0.52514 0.52687 0.52749 1.18700 Angle between quadratic step and forces= 66.77 degrees. 1 2 3 0.00117955 0.00000132 0.00000000 0.00000137 0.00000063 0.00000063 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 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 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 2.63815 2.67444 2.66191 2.81434 1.90700 1.99764 3.00988 2.70240 1.82372 3.39803 1.85611 1.85872 1.86717 3.37768 1.82745 1.82730 3.32818 1.86811 3.40349 3.30990 1.82487 1.85799 1.82404 3.44637 1.83292 1.85038 3.49945 1.85437 1.83324 1.90883 1.93637 1.90010 1.91826 1.92608 1.87399 2.01097 2.04381 1.92841 1.94071 1.86077 1.81745 1.92939 1.92731 1.83386 2.13084 1.85940 2.14984 1.81066 1.72491 1.72421 1.69105 1.82940 1.84850 1.72198 2.08760 1.78243 1.85827 1.78853 2.15615 1.82671 1.59238 1.66022 1.72225 1.78734 1.80027 3.15094 3.11354 2.99569 3.10161 3.10140 2.94366 2.82879 3.03690 2.94834 3.10951 3.06695 3.01294 2.93309 3.28509 3.21793 3.13475 2.97562 3.00238 1.18482 -2.78568 -0.91028 1.40241 -3.00078 -0.68810 -0.95781 1.01993 1.42624 -2.87921 -1.14322 0.88442 2.76259 -1.49295 -1.83208 0.02998 0.18600 2.04805 1.87821 -2.43680 0.06494 -0.06321 1.90498 -1.87647 -2.66828 1.75606 1.49199 -0.36686 -0.25818 -2.11703 2.64126 0.46597 -1.85667 0.19386 -1.98143 1.97912 -1.62643 2.48147 0.15883 1.96478 -2.49472 -2.01009 -0.18640 -0.27418 1.54950 -0.12491 1.46044 -1.88310 -0.29774 2.32885 -2.36898 2.06057 0.26105 0.23486 -1.56466 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00019 -0.00002 0.00026 0.00009 -0.00069 -0.00036 0.00193 0.00001 -0.00022 0.00006 -0.00001 0.00002 0.00016 -0.00001 -0.00001 -0.00019 0.00000 -0.00092 0.00023 0.00001 0.00004 0.00001 0.00046 -0.00000 0.00000 -0.00088 0.00007 -0.00001 0.00014 0.00005 -0.00017 0.00010 -0.00008 -0.00005 -0.00004 -0.00014 0.00002 -0.00031 -0.00040 -0.00010 0.00088 -0.00032 -0.00004 -0.00263 -0.00003 0.00231 -0.00027 -0.00025 0.00132 0.00014 -0.00008 -0.00070 0.00010 0.00077 0.00147 -0.00007 -0.00127 -0.00118 -0.00012 0.00039 0.00067 -0.00105 -0.00060 0.00004 0.00045 -0.00029 0.00000 -0.00043 -0.00044 -0.00042 0.00015 -0.00073 0.00047 0.00027 -0.00012 0.00032 -0.00003 0.00015 0.00025 -0.00020 0.00045 0.00042 -0.00049 -0.00065 -0.00051 -0.00066 -0.00056 -0.00071 0.00046 -0.00009 0.00044 -0.00011 0.00239 0.00259 0.00251 0.00271 -0.00004 -0.00023 -0.00066 -0.00086 -0.00025 0.00004 0.00086 0.00044 0.00073 0.00155 -0.00016 0.00052 0.00204 0.00271 0.00074 0.00141 -0.00280 -0.00392 -0.00133 -0.00067 -0.00178 0.00081 -0.00053 -0.00164 0.00094 0.00305 0.00275 -0.00030 -0.00061 -0.00039 -0.00070 -0.00125 -0.00066 -0.00134 -0.00075 0.00042 0.00102 0.00006 0.00075 0.00018 0.00087 0.00000 -0.00019 -0.00002 0.00026 0.00009 -0.00069 -0.00036 0.00193 0.00001 -0.00022 0.00006 -0.00001 0.00002 0.00016 -0.00001 -0.00001 -0.00019 0.00000 -0.00092 0.00023 0.00001 0.00004 0.00001 0.00046 -0.00000 0.00000 -0.00088 0.00007 -0.00001 0.00014 0.00005 -0.00017 0.00010 -0.00008 -0.00005 -0.00004 -0.00014 0.00002 -0.00031 -0.00040 -0.00010 0.00088 -0.00032 -0.00004 -0.00263 -0.00004 0.00231 -0.00027 -0.00025 0.00132 0.00014 -0.00008 -0.00070 0.00010 0.00077 0.00147 -0.00007 -0.00127 -0.00119 -0.00012 0.00039 0.00067 -0.00105 -0.00060 0.00004 0.00045 -0.00029 0.00000 -0.00043 -0.00044 -0.00042 0.00015 -0.00073 0.00047 0.00027 -0.00012 0.00032 -0.00003 0.00015 0.00025 -0.00020 0.00045 0.00042 -0.00049 -0.00065 -0.00051 -0.00066 -0.00056 -0.00071 0.00046 -0.00009 0.00044 -0.00011 0.00239 0.00259 0.00251 0.00271 -0.00004 -0.00023 -0.00066 -0.00086 -0.00025 0.00004 0.00086 0.00044 0.00073 0.00155 -0.00016 0.00052 0.00204 0.00271 0.00074 0.00141 -0.00280 -0.00392 -0.00133 -0.00067 -0.00178 0.00081 -0.00053 -0.00164 0.00094 0.00305 0.00275 -0.00030 -0.00061 -0.00039 -0.00070 -0.00125 -0.00066 -0.00134 -0.00075 0.00042 0.00101 0.00006 0.00075 0.00018 0.00087 2.63815 2.67426 2.66189 2.81460 1.90709 1.99695 3.00952 2.70432 1.82373 3.39781 1.85617 1.85871 1.86719 3.37784 1.82745 1.82730 3.32799 1.86811 3.40257 3.31014 1.82489 1.85802 1.82404 3.44683 1.83292 1.85038 3.49857 1.85444 1.83323 1.90897 1.93642 1.89993 1.91836 1.92600 1.87394 2.01094 2.04367 1.92843 1.94040 1.86037 1.81734 1.93027 1.92699 1.83382 2.12820 1.85936 2.15215 1.81038 1.72465 1.72554 1.69119 1.82931 1.84780 1.72208 2.08837 1.78390 1.85820 1.78727 2.15496 1.82659 1.59277 1.66089 1.72120 1.78674 1.80031 3.15139 3.11325 2.99570 3.10118 3.10096 2.94325 2.82893 3.03616 2.94881 3.10978 3.06683 3.01326 2.93307 3.28524 3.21818 3.13454 2.97607 3.00280 1.18433 -2.78633 -0.91079 1.40174 -3.00134 -0.68881 -0.95734 1.01984 1.42668 -2.87932 -1.14083 0.88702 2.76510 -1.49024 -1.83211 0.02975 0.18534 2.04719 1.87795 -2.43675 0.06580 -0.06277 1.90571 -1.87492 -2.66843 1.75657 1.49403 -0.36415 -0.25744 -2.11562 2.63845 0.46205 -1.85800 0.19319 -1.98321 1.97993 -1.62696 2.47983 0.15978 1.96783 -2.49197 -2.01039 -0.18701 -0.27457 1.54881 -0.12617 1.45979 -1.88444 -0.29849 2.32927 -2.36796 2.06063 0.26180 0.23504 -1.56379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.004265 0.001180 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.779412e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 932.1634146757 28 28 28 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) -0.0288426083 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396048 0.000000 1.415254 2.293985 0.000000 1.408623 2.310662 2.311887 0.000000 1.489283 2.347687 2.384800 2.335573 0.000000 2.125344 2.700178 2.631230 3.247474 1.009139 0.000000 2.184004 3.290720 2.880074 2.541148 1.057106 1.697837 0.000000 6.038347 7.262180 6.107419 4.995006 6.223892 7.018066 5.476860 0.000000 4.625315 5.750716 5.206601 3.576797 4.501855 5.386372 3.731418 2.451213 0.000000 3.452082 4.648217 3.976375 3.385128 2.485485 2.999041 1.430046 4.703114 2.978101 0.000000 3.738171 5.059412 3.930671 3.637172 3.009176 3.450218 2.007375 4.195787 2.978675 0.983595 0.000000 3.521203 3.786447 3.640173 4.777806 2.601597 1.592757 3.128935 8.376278 6.851501 4.186053 4.534247 0.000000 3.811697 3.716025 4.023357 5.131660 3.075777 2.133822 3.794643 9.116335 7.509665 4.964860 5.388485 0.967047 0.000000 3.648094 4.800511 4.344029 3.203333 2.914076 3.637736 1.956863 4.152307 2.116976 0.988063 1.555088 4.977604 5.677078 0.000000 3.751208 4.099695 3.491223 5.045775 3.084414 2.132358 3.556833 8.448774 7.171478 4.554239 4.706866 0.966967 1.535102 5.397838 0.000000 5.128284 6.382109 5.238170 4.144133 5.263420 6.053731 4.515422 0.965069 1.798160 3.792898 3.306851 7.419474 8.154607 3.276604 7.512395 0.000000 4.610465 5.814776 4.619965 3.587003 5.008252 5.815576 4.421508 1.565784 2.248383 4.004835 3.539278 7.208402 7.887189 3.558150 7.250002 0.988562 0.000000 4.487786 5.496764 5.298873 3.514042 4.180743 5.073559 3.439082 3.423877 0.982211 2.742861 3.061533 6.544024 7.145804 1.761198 6.986593 2.768531 3.139862 0.000000 4.062369 4.916032 5.006191 2.952504 3.976258 4.943252 3.450135 3.831554 1.543500 3.149651 3.561346 6.488967 6.988469 2.228648 6.960613 3.171285 3.270359 0.965681 0.000000 4.708880 6.103493 4.431376 4.474524 4.398969 4.789509 3.554188 3.444869 3.432715 2.758838 1.787390 5.735960 6.626039 3.043932 5.639556 2.753201 2.995172 3.969458 4.520332 0.000000 4.876399 6.259585 4.730963 4.352522 4.717167 5.274455 3.863027 2.465245 2.733385 3.004744 2.165828 6.395537 7.241689 2.964041 6.370953 1.801047 2.182931 3.438578 4.004279 0.983205 0.000000 5.615931 7.004491 5.294453 5.429910 5.194010 5.489577 4.310692 3.834948 4.072806 3.370061 2.414819 6.278111 7.207527 3.696488 6.141776 3.317687 3.713925 4.609206 5.269630 0.965238 1.560940 0.000000 3.854783 5.051502 2.850097 3.908536 4.326736 4.611266 4.083395 4.653549 4.893651 4.276802 3.586918 5.457509 6.157945 4.622367 5.063961 3.995516 3.452934 5.443533 5.525818 2.791159 3.103417 3.457457 0.000000 2.996237 4.146870 1.903184 3.287403 3.534491 3.776846 3.469373 5.124894 4.918404 3.959963 3.450618 4.639424 5.281009 4.367735 4.275154 4.354583 3.777979 5.315149 5.290324 3.157643 3.527611 3.923511 0.969942 0.000000 4.018651 5.336655 3.262013 3.989712 4.186730 4.498283 3.717173 4.147142 4.332226 3.617424 2.808962 5.379817 6.175242 3.985866 5.069943 3.452728 3.131785 4.890402 5.126336 1.823742 2.251094 2.490556 0.979177 1.542852 0.000000 3.806631 4.839765 3.570110 2.887649 4.678985 5.439195 4.445364 3.240858 3.524973 4.580310 4.198483 6.795049 7.346279 4.319140 6.737970 2.726017 1.751524 4.177949 3.955916 3.799323 3.333688 4.650716 2.815007 2.948592 3.018965 0.000000 3.703435 4.833194 3.149012 3.117928 4.499808 5.123189 4.259186 3.573024 3.934760 4.417827 3.899250 6.340138 6.943641 4.364143 6.167215 2.992226 2.132935 4.584585 4.485594 3.299207 3.044927 4.126260 1.851831 2.108935 2.170698 0.981290 0.000000 2.971156 3.955134 2.994411 1.942534 3.914149 4.733554 3.792690 3.717132 3.323807 4.130289 3.940000 6.162224 6.649393 3.852424 6.200924 3.044768 2.176950 3.774580 3.398601 3.968338 3.592517 4.897388 3.070022 2.895039 3.257528 0.970107 1.528759 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5994,-.5916,-.7645;-2.7039,-.9624,-1.5336;-1.512,-1.4351,.3686;-.4114,-.6743,-1.5168;-1.7608,.8275,-.3426;-2.5094,.999,.312;-.887,1.3451,-.0493;4.3992,-.062,-.3193;2.6046,1.2424,-1.3616;.2733,2.1166,.2725;.8076,1.68,.9734;-3.6982,1.3141,1.3241;-4.5536,1.1429,.9068;.8569,2.0949,-.5245;-3.6638,.7147,2.0821;3.4534,.1157,-.2465;2.9932,-.7474,-.3896;2.0049,1.8568,-1.8388;1.5522,1.3048,-2.489;1.9745,.7748,1.9803;2.6573,.6,1.2947;2.425,1.2224,2.7072;.7654,-1.7398,2.0548;-.0906,-1.5874,1.6249;1.1589,-.8479,2.1468;1.8859,-2.0998,-.5024;1.5643,-2.1056,.4247;1.1403,-1.7185,-.9921; 0.6824347 0.3844527 0.3725896 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= 360 RedAO= T EigKep= 2.04D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555916995126 -936.555916995 1 9.335031833233e+02 -4.084725095858e+03 1.282519409996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 9.67D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D+00 1.27D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.24D-02 2.09D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.08D-04 9.29D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.71D-07 3.51D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.91D-10 9.90D-07. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.63D-13 3.59D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.98D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.478 1.696 98.993 -0.661 0.698 104.621 102.311 1.750 92.192 0.759 0.320 99.019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7480.600S Fri May 5 11:02:50 2023 -24.65529 -24.65268 -24.64779 -19.16260 -19.15018 -19.13460 -19.13200 -19.12952 -19.12625 -19.12239 -19.11898 -6.87169 -1.20945 -1.16714 -1.16285 -1.06389 -1.03575 -1.03192 -1.01991 -1.01882 -1.01159 -1.00540 -0.99834 -0.59704 -0.58520 -0.55210 -0.54990 -0.54368 -0.53797 -0.53313 -0.53220 -0.53144 -0.52310 -0.50989 -0.50069 -0.44457 -0.43555 -0.43259 -0.42669 -0.41898 -0.41416 -0.40890 -0.40171 -0.39751 -0.39426 -0.39331 -0.37824 -0.37621 -0.36705 -0.34624 -0.33621 -0.33194 -0.32934 -0.32428 -0.32366 -0.31778 -0.00601 0.01284 0.02642 0.03200 0.05526 0.06025 0.07810 0.08846 0.09597 0.10475 0.11206 0.12392 0.12717 0.13275 0.13419 0.14488 0.14926 0.15295 0.15481 0.16729 0.17656 0.17848 0.18576 0.18909 0.19479 0.19727 0.20447 0.21060 0.21567 0.22110 0.22576 0.23257 0.23984 0.24343 0.24856 0.25378 0.25735 0.26289 0.26686 0.26975 0.27504 0.27596 0.27999 0.28528 0.28599 0.29294 0.29984 0.30223 0.30921 0.31760 0.31881 0.33385 0.33660 0.34433 0.35859 0.37166 0.38221 0.40489 0.40817 0.41787 0.44093 0.45755 0.45925 0.47141 0.48326 0.49755 0.50547 0.50868 0.52808 0.53511 0.53721 0.54349 0.55934 0.57069 0.57631 0.58493 0.59087 0.60000 0.60737 0.63119 0.63171 0.65766 0.66480 0.67147 0.68054 0.69423 0.70328 0.75395 0.93064 0.93787 0.94597 0.95477 0.96970 0.97411 0.98969 0.99808 1.00572 1.00930 1.01507 1.01820 1.02725 1.03809 1.04432 1.05581 1.06370 1.07098 1.07857 1.09483 1.10875 1.12291 1.12681 1.12883 1.14270 1.18303 1.22695 1.24819 1.26016 1.26379 1.27097 1.28954 1.29988 1.30611 1.30805 1.32340 1.32592 1.33653 1.35452 1.36450 1.36932 1.38241 1.38871 1.39270 1.40156 1.40579 1.41084 1.42401 1.44049 1.45416 1.46759 1.47918 1.48362 1.49406 1.50078 1.52186 1.53223 1.54150 1.55689 1.58184 1.58638 1.59473 1.59922 1.62981 1.65169 1.66041 1.67401 1.68671 1.70358 1.73086 1.74439 1.76996 1.78616 1.79134 1.84409 1.84958 1.90025 1.96214 1.97747 2.00946 2.03716 2.04307 2.04786 2.07077 2.07749 2.10242 2.18682 2.21040 2.24592 2.26622 2.28079 2.29710 2.31351 2.32933 2.35230 2.36594 2.36887 2.40636 2.44685 2.46770 2.56446 2.57050 2.57561 2.60523 2.64977 2.67777 2.68860 2.70534 2.72298 2.74988 2.76492 2.79274 2.80942 2.83464 2.84469 2.90070 3.06556 3.08087 3.09219 3.10348 3.10617 3.12133 3.12876 3.13359 3.14848 3.14903 3.16005 3.17917 3.20682 3.21315 3.24907 3.25921 3.29504 3.29682 3.32214 3.33257 3.33907 3.35536 3.38062 3.46919 3.60734 3.67301 3.67932 3.70493 3.70982 3.73212 3.75913 3.78553 3.79569 3.80140 3.80608 3.81057 3.83249 3.84989 3.86804 3.87813 3.89639 3.91104 3.91898 3.92347 3.93250 3.93893 3.95536 3.96324 3.96793 4.08399 4.23384 4.25431 4.38152 4.64435 4.66016 4.96995 5.00180 5.01385 5.03534 5.04142 5.05242 5.06512 5.07901 5.34515 5.37137 5.38386 5.40254 5.44809 5.46035 5.49033 5.55887 5.58737 5.63444 5.66152 5.67608 5.68663 5.69664 5.72771 5.81844 6.30656 6.33337 6.35137 6.40246 6.42228 6.45816 6.48412 6.61841 6.65578 14.54338 49.86413 49.90125 49.90737 49.91178 49.92573 49.93473 49.94594 49.96900 66.82502 66.83977 66.84297 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.989072 -0.423817 -0.449502 -0.427607 -0.912366 0.567506 0.611705 0.352697 0.394165 -0.798579 0.412730 -0.645117 0.334228 0.399902 0.332244 -0.767437 0.419331 -0.678456 0.304033 -0.734886 0.391157 0.356234 -0.710691 0.312984 0.391093 -0.713770 0.362940 0.330209 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.989072 -0.423817 -0.449502 -0.427607 0.266844 0.014053 0.021356 0.004590 0.019742 0.012505 -0.006614 -0.020621 0.00000 7.06093315e-01 1.68832050e+00 1.91555318e+00 1.08478295e+02 1.69573526e+00 9.89930999e+01 -6.61185775e-01 6.98322785e-01 1.04620783e+02 -8.7055 -0.0011 -0.0007 0.0011 5.6858 14.8217 19.6975 40.7645 43.1793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2301 40.7168 42.8937 52.9721 56.0525 60.7849 68.6926 77.8441 84.1445 106.1688 127.2279 140.9267 142.3871 174.1963 184.0661 192.0446 203.6829 211.8232 218.9086 224.9355 247.4130 284.6546 292.1680 298.8123 307.7022 325.9019 349.9542 358.0572 380.8181 402.5176 412.8674 445.3401 464.8208 473.8555 494.9857 501.6985 507.0217 529.3046 575.1685 590.2685 624.0644 718.2510 733.7054 741.9036 754.5204 784.8271 826.3765 894.2317 940.1766 976.1403 1011.1551 1028.4115 1202.8215 1287.1325 1595.8625 1598.5265 1610.4027 1628.5488 1639.2428 1659.6678 1662.6510 1716.5524 2072.5338 2928.2400 3306.3425 3336.3522 3410.1679 3445.9729 3470.6392 3475.5730 3531.9500 3730.6803 3736.8544 3768.0124 3822.8133 3830.6361 3832.8694 3843.4613 6.3363 5.6202 7.9337 6.4445 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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) 0 1-A -936.555917 1.009E-9 1.274E-5 0.2092527 0.2332901 -936.3226269 -936.3216828 -936.4006788 12.7830949,-5.3992478,-7.383847,-2.1358449,17.8274858,-13.1104289 C01 [X(B1F3H16O8)] 0.6084184 2.5770227 0.0843734 2.2505471 0.0266865 0.0019448 0.0174973 2.4217066 0.0428588 0.0009991 0.0566964 2.3716068 -0.6008335 0.1006767 -0.0567539 0.1109351 -1.1762745 0.2969555 -0.0623625 0.2873799 -0.764149 -0.8571365 -0.0319463 0.3630691 -0.0443177 -0.678911 0.1125735 0.3296639 0.0893664 -1.1449411 -1.2064679 0.0056347 -0.3007624 0.0077038 -0.60756 0.0178396 -0.2975504 0.0205557 -0.8253348 -1.3439378 0.2043796 -0.3257149 0.2225506 -1.6057934 -0.182476 -0.3048738 -0.1648341 -1.049896 1.3603351 0.146115 0.4055975 0.1561956 0.344336 0.0363076 0.3777377 0.0313992 0.5784727 0.7550519 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-0.0498541 0.0629764 -0.032551 0.5696064 107.0125445|-1.062194|104.0773867|2.1615973|-3.423505|101.002247 0.000012158 -0.000008555 -0.000025677 -0.000013025 -0.000011041 0.000020278 -0.000021141 -0.000000764 0.000024326 -0.000017436 0.000006059 0.000005218 -0.000015417 0.000017978 0.000002838 0.000002145 0.000009245 -0.000004980 0.000023210 -0.000028114 0.000001250 -0.000009433 -0.000001147 0.000002755 -0.000008191 0.000014038 -0.000012693 -0.000005480 0.000023171 0.000004618 0.000008913 0.000004120 -0.000017886 -0.000012504 -0.000021188 0.000014182 0.000008906 -0.000003450 0.000003384 -0.000014397 0.000004569 -0.000000633 -0.000005137 -0.000009403 -0.000002770 0.000044158 0.000023409 -0.000000939 -0.000001390 -0.000004059 -0.000010594 0.000016832 0.000022392 0.000004583 0.000001854 0.000008994 -0.000002614 0.000013473 -0.000001169 0.000015850 -0.000004752 -0.000006636 -0.000003861 0.000014280 -0.000002743 -0.000012223 -0.000001701 -0.000011534 -0.000002129 -0.000000533 -0.000009720 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5709,-1.604,.7378;.818,-2.8016,1.4113;1.4851,-1.4712,-.3343;-.7499,-1.564,.2497;.726,-.4728,1.694;1.6671,-.3119,2.0207;.2619,.4417,1.4375;-3.2006,1.7175,-2.6096;-2.9952,1.1791,-.2271;-.4186,1.6733,1.1822;-.1885,2.0293,.2947;3.1341,-.0435,2.58;3.4334,-.7886,3.119;-1.3799,1.4558,1.1131;3.7682,.0109,1.852;-2.55,1.4536,-1.9475;-2.1901,.5803,-2.2391;-3.0522,1.0443,.7442;-3.1206,.0877,.8571;-.0737,2.5334,-1.4163;-.9927,2.3224,-1.6948;.0707,3.4633,-1.6309;1.2423,.3357,-2.525;1.4741,-.1987,-1.7495;.8848,1.1685,-2.1543;-1.2884,-.8971,-2.5078;-.4026,-.5039,-2.6618;-1.2149,-1.2623,-1.612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF143 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 932.1634146757 28 28 28 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) -0.0288426083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396048 0.000000 1.415254 2.293985 0.000000 1.408623 2.310662 2.311887 0.000000 1.489283 2.347687 2.384800 2.335573 0.000000 2.125344 2.700178 2.631230 3.247474 1.009139 0.000000 2.184004 3.290720 2.880074 2.541148 1.057106 1.697837 0.000000 6.038347 7.262180 6.107419 4.995006 6.223892 7.018066 5.476860 0.000000 4.625315 5.750716 5.206601 3.576797 4.501855 5.386372 3.731418 2.451213 0.000000 3.452082 4.648217 3.976375 3.385128 2.485485 2.999041 1.430046 4.703114 2.978101 0.000000 3.738171 5.059412 3.930671 3.637172 3.009176 3.450218 2.007375 4.195787 2.978675 0.983595 0.000000 3.521203 3.786447 3.640173 4.777806 2.601597 1.592757 3.128935 8.376278 6.851501 4.186053 4.534247 0.000000 3.811697 3.716025 4.023357 5.131660 3.075777 2.133822 3.794643 9.116335 7.509665 4.964860 5.388485 0.967047 0.000000 3.648094 4.800511 4.344029 3.203333 2.914076 3.637736 1.956863 4.152307 2.116976 0.988063 1.555088 4.977604 5.677078 0.000000 3.751208 4.099695 3.491223 5.045775 3.084414 2.132358 3.556833 8.448774 7.171478 4.554239 4.706866 0.966967 1.535102 5.397838 0.000000 5.128284 6.382109 5.238170 4.144133 5.263420 6.053731 4.515422 0.965069 1.798160 3.792898 3.306851 7.419474 8.154607 3.276604 7.512395 0.000000 4.610465 5.814776 4.619965 3.587003 5.008252 5.815576 4.421508 1.565784 2.248383 4.004835 3.539278 7.208402 7.887189 3.558150 7.250002 0.988562 0.000000 4.487786 5.496764 5.298873 3.514042 4.180743 5.073559 3.439082 3.423877 0.982211 2.742861 3.061533 6.544024 7.145804 1.761198 6.986593 2.768531 3.139862 0.000000 4.062369 4.916032 5.006191 2.952504 3.976258 4.943252 3.450135 3.831554 1.543500 3.149651 3.561346 6.488967 6.988469 2.228648 6.960613 3.171285 3.270359 0.965681 0.000000 4.708880 6.103493 4.431376 4.474524 4.398969 4.789509 3.554188 3.444869 3.432715 2.758838 1.787390 5.735960 6.626039 3.043932 5.639556 2.753201 2.995172 3.969458 4.520332 0.000000 4.876399 6.259585 4.730963 4.352522 4.717167 5.274455 3.863027 2.465245 2.733385 3.004744 2.165828 6.395537 7.241689 2.964041 6.370953 1.801047 2.182931 3.438578 4.004279 0.983205 0.000000 5.615931 7.004491 5.294453 5.429910 5.194010 5.489577 4.310692 3.834948 4.072806 3.370061 2.414819 6.278111 7.207527 3.696488 6.141776 3.317687 3.713925 4.609206 5.269630 0.965238 1.560940 0.000000 3.854783 5.051502 2.850097 3.908536 4.326736 4.611266 4.083395 4.653549 4.893651 4.276802 3.586918 5.457509 6.157945 4.622367 5.063961 3.995516 3.452934 5.443533 5.525818 2.791159 3.103417 3.457457 0.000000 2.996237 4.146870 1.903184 3.287403 3.534491 3.776846 3.469373 5.124894 4.918404 3.959963 3.450618 4.639424 5.281009 4.367735 4.275154 4.354583 3.777979 5.315149 5.290324 3.157643 3.527611 3.923511 0.969942 0.000000 4.018651 5.336655 3.262013 3.989712 4.186730 4.498283 3.717173 4.147142 4.332226 3.617424 2.808962 5.379817 6.175242 3.985866 5.069943 3.452728 3.131785 4.890402 5.126336 1.823742 2.251094 2.490556 0.979177 1.542852 0.000000 3.806631 4.839765 3.570110 2.887649 4.678985 5.439195 4.445364 3.240858 3.524973 4.580310 4.198483 6.795049 7.346279 4.319140 6.737970 2.726017 1.751524 4.177949 3.955916 3.799323 3.333688 4.650716 2.815007 2.948592 3.018965 0.000000 3.703435 4.833194 3.149012 3.117928 4.499808 5.123189 4.259186 3.573024 3.934760 4.417827 3.899250 6.340138 6.943641 4.364143 6.167215 2.992226 2.132935 4.584585 4.485594 3.299207 3.044927 4.126260 1.851831 2.108935 2.170698 0.981290 0.000000 2.971156 3.955134 2.994411 1.942534 3.914149 4.733554 3.792690 3.717132 3.323807 4.130289 3.940000 6.162224 6.649393 3.852424 6.200924 3.044768 2.176950 3.774580 3.398601 3.968338 3.592517 4.897388 3.070022 2.895039 3.257528 0.970107 1.528759 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5994,-.5916,-.7645;-2.7039,-.9624,-1.5336;-1.512,-1.4351,.3686;-.4114,-.6743,-1.5168;-1.7608,.8275,-.3426;-2.5094,.999,.312;-.887,1.3451,-.0493;4.3992,-.062,-.3193;2.6046,1.2424,-1.3616;.2733,2.1166,.2725;.8076,1.68,.9734;-3.6982,1.3141,1.3241;-4.5536,1.1429,.9068;.8569,2.0949,-.5245;-3.6638,.7147,2.0821;3.4534,.1157,-.2465;2.9932,-.7474,-.3896;2.0049,1.8568,-1.8388;1.5522,1.3048,-2.489;1.9745,.7748,1.9803;2.6573,.6,1.2947;2.425,1.2224,2.7072;.7654,-1.7398,2.0548;-.0906,-1.5874,1.6249;1.1589,-.8479,2.1468;1.8859,-2.0998,-.5024;1.5643,-2.1056,.4247;1.1403,-1.7185,-.9921; 0.6824347 0.3844527 0.3725896 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= 360 RedAO= T EigKep= 2.04D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555916995132 -936.555916995 1 9.335031943095e+02 -4.084725100344e+03 1.282519403496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT121.300S Fri May 5 11:03:08 2023 -24.65529 -24.65268 -24.64779 -19.16260 -19.15018 -19.13460 -19.13200 -19.12952 -19.12625 -19.12239 -19.11898 -6.87169 -1.20945 -1.16714 -1.16285 -1.06389 -1.03575 -1.03192 -1.01991 -1.01882 -1.01159 -1.00540 -0.99834 -0.59704 -0.58520 -0.55210 -0.54990 -0.54368 -0.53797 -0.53313 -0.53220 -0.53144 -0.52310 -0.50989 -0.50069 -0.44457 -0.43555 -0.43259 -0.42669 -0.41898 -0.41416 -0.40890 -0.40171 -0.39751 -0.39426 -0.39331 -0.37824 -0.37621 -0.36705 -0.34624 -0.33621 -0.33194 -0.32934 -0.32428 -0.32366 -0.31778 -0.00601 0.01284 0.02642 0.03200 0.05526 0.06025 0.07810 0.08846 0.09597 0.10475 0.11206 0.12392 0.12717 0.13275 0.13419 0.14488 0.14926 0.15295 0.15481 0.16729 0.17656 0.17848 0.18576 0.18909 0.19479 0.19727 0.20447 0.21060 0.21567 0.22110 0.22576 0.23257 0.23984 0.24343 0.24856 0.25378 0.25735 0.26289 0.26686 0.26975 0.27504 0.27596 0.27999 0.28528 0.28599 0.29294 0.29984 0.30223 0.30921 0.31760 0.31881 0.33385 0.33660 0.34433 0.35859 0.37166 0.38221 0.40489 0.40817 0.41787 0.44093 0.45755 0.45925 0.47141 0.48326 0.49755 0.50547 0.50868 0.52808 0.53511 0.53721 0.54349 0.55934 0.57069 0.57631 0.58493 0.59087 0.60000 0.60737 0.63119 0.63171 0.65766 0.66480 0.67147 0.68054 0.69423 0.70328 0.75395 0.93064 0.93787 0.94597 0.95477 0.96970 0.97411 0.98969 0.99808 1.00572 1.00930 1.01507 1.01820 1.02725 1.03809 1.04432 1.05581 1.06370 1.07098 1.07857 1.09483 1.10875 1.12291 1.12681 1.12883 1.14270 1.18303 1.22695 1.24819 1.26016 1.26379 1.27097 1.28954 1.29988 1.30611 1.30805 1.32340 1.32592 1.33653 1.35452 1.36450 1.36932 1.38241 1.38871 1.39270 1.40156 1.40579 1.41084 1.42401 1.44049 1.45416 1.46759 1.47918 1.48362 1.49406 1.50078 1.52186 1.53223 1.54150 1.55689 1.58184 1.58638 1.59473 1.59922 1.62981 1.65169 1.66041 1.67401 1.68671 1.70358 1.73086 1.74439 1.76996 1.78616 1.79134 1.84409 1.84958 1.90025 1.96214 1.97747 2.00946 2.03716 2.04307 2.04786 2.07077 2.07749 2.10242 2.18682 2.21040 2.24592 2.26622 2.28079 2.29710 2.31351 2.32933 2.35230 2.36594 2.36887 2.40636 2.44685 2.46770 2.56446 2.57050 2.57561 2.60523 2.64977 2.67777 2.68860 2.70534 2.72298 2.74988 2.76492 2.79274 2.80942 2.83464 2.84469 2.90070 3.06556 3.08087 3.09219 3.10348 3.10617 3.12133 3.12876 3.13359 3.14848 3.14903 3.16005 3.17917 3.20682 3.21315 3.24907 3.25921 3.29504 3.29682 3.32214 3.33257 3.33907 3.35536 3.38062 3.46919 3.60734 3.67301 3.67932 3.70493 3.70982 3.73212 3.75913 3.78553 3.79569 3.80140 3.80608 3.81057 3.83249 3.84989 3.86804 3.87813 3.89639 3.91104 3.91898 3.92347 3.93250 3.93893 3.95536 3.96324 3.96793 4.08399 4.23384 4.25431 4.38152 4.64435 4.66016 4.96995 5.00180 5.01385 5.03534 5.04142 5.05242 5.06512 5.07901 5.34515 5.37137 5.38386 5.40253 5.44809 5.46035 5.49033 5.55886 5.58737 5.63444 5.66152 5.67608 5.68663 5.69664 5.72771 5.81844 6.30656 6.33337 6.35137 6.40246 6.42228 6.45816 6.48412 6.61841 6.65578 14.54338 49.86413 49.90125 49.90737 49.91178 49.92573 49.93473 49.94594 49.96900 66.82502 66.83977 66.84297 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.989073 -0.423818 -0.449502 -0.427607 -0.912367 0.567506 0.611705 0.352697 0.394165 -0.798579 0.412730 -0.645117 0.334229 0.399902 0.332244 -0.767437 0.419331 -0.678456 0.304033 -0.734886 0.391157 0.356234 -0.710691 0.312984 0.391093 -0.713770 0.362940 0.330209 -0.00000 1.7947 4.2913 4.8689 6.7336 -38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022 32.8045 -30.3713 -2.4332 -1.8547 -7.5641 7.4022 -9.8003 -4.3481 14.2593 -15.4733 28.4211 72.3821 6.5859 26.5843 1.8608 29.3572 -1105.4914 -1121.9629 -750.3955 -93.5481 -137.1460 47.5446 41.9224 -11.7257 88.3864 -606.9776 -421.7364 -350.8915 32.0082 60.2498 25.6085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF143 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.555917 RMSD=1.326e-09 Dipole=0.6084186,2.5770226,0.084373 Quadrupole=12.7830958,-5.3992481,-7.3838478,-2.1358451,17.8274875,-13.11043 PG=C01 [X(B1F3H16O8)] 0 0.5708938766 -1.603978997 0.7378293055 0 0.8179957215 -2.80159015 1.4113413269 0 1.4851184381 -1.4711837244 -0.3343197216 0 -0.7498532769 -1.5639883403 0.2497253495 0 0.7260066947 -0.4728027686 1.6940426095 0 1.6671447674 -0.3119033202 2.0207400568 0 0.2619349983 0.4417027151 1.437547409 0 -3.2005909612 1.7175350496 -2.6095702065 0 -2.9951772352 1.1791253887 -0.227057706 0 -0.4185867226 1.6732610398 1.1822326518 0 -0.1884970033 2.0293215134 0.2946865482 0 3.1341309539 -0.0435367013 2.5800313622 0 3.4334276009 -0.7885829781 3.1190185956 0 -1.3799323023 1.4557651214 1.1131077479 0 3.7681686566 0.0108497364 1.8519769502 0 -2.5499612635 1.4535875129 -1.9474736811 0 -2.1901111091 0.5802632566 -2.2391360476 0 -3.0521845858 1.0443195946 0.7441871406 0 -3.12055596 0.0877075554 0.857137393 0 -0.0736707455 2.5333860575 -1.4163062263 0 -0.9926988641 2.3224229341 -1.6948264378 0 0.0706698136 3.4633390608 -1.6308720313 0 1.2422695434 0.3357388474 -2.5250065139 0 1.4741277038 -0.1986519283 -1.7494705475 0 0.8847584609 1.1685240708 -2.1542758592 0 -1.2883685536 -0.8970780298 -2.507764024 0 -0.4025771793 -0.5039256258 -2.6618275688 0 -1.2149431335 -1.2622567384 -1.6120178339 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5709,-1.604,.7378;.818,-2.8016,1.4113;1.4851,-1.4712,-.3343;-.7499,-1.564,.2497;.726,-.4728,1.694;1.6671,-.3119,2.0207;.2619,.4417,1.4375;-3.2006,1.7175,-2.6096;-2.9952,1.1791,-.2271;-.4186,1.6733,1.1822;-.1885,2.0293,.2947;3.1341,-.0435,2.58;3.4334,-.7886,3.119;-1.3799,1.4558,1.1131;3.7682,.0109,1.852;-2.55,1.4536,-1.9475;-2.1901,.5803,-2.2391;-3.0522,1.0443,.7442;-3.1206,.0877,.8571;-.0737,2.5334,-1.4163;-.9927,2.3224,-1.6948;.0707,3.4633,-1.6309;1.2423,.3357,-2.525;1.4741,-.1987,-1.7495;.8848,1.1685,-2.1543;-1.2884,-.8971,-2.5078;-.4026,-.5039,-2.6618;-1.2149,-1.2623,-1.612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF143 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 932.1634146757 28 28 28 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) -0.0288426083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396048 0.000000 1.415254 2.293985 0.000000 1.408623 2.310662 2.311887 0.000000 1.489283 2.347687 2.384800 2.335573 0.000000 2.125344 2.700178 2.631230 3.247474 1.009139 0.000000 2.184004 3.290720 2.880074 2.541148 1.057106 1.697837 0.000000 6.038347 7.262180 6.107419 4.995006 6.223892 7.018066 5.476860 0.000000 4.625315 5.750716 5.206601 3.576797 4.501855 5.386372 3.731418 2.451213 0.000000 3.452082 4.648217 3.976375 3.385128 2.485485 2.999041 1.430046 4.703114 2.978101 0.000000 3.738171 5.059412 3.930671 3.637172 3.009176 3.450218 2.007375 4.195787 2.978675 0.983595 0.000000 3.521203 3.786447 3.640173 4.777806 2.601597 1.592757 3.128935 8.376278 6.851501 4.186053 4.534247 0.000000 3.811697 3.716025 4.023357 5.131660 3.075777 2.133822 3.794643 9.116335 7.509665 4.964860 5.388485 0.967047 0.000000 3.648094 4.800511 4.344029 3.203333 2.914076 3.637736 1.956863 4.152307 2.116976 0.988063 1.555088 4.977604 5.677078 0.000000 3.751208 4.099695 3.491223 5.045775 3.084414 2.132358 3.556833 8.448774 7.171478 4.554239 4.706866 0.966967 1.535102 5.397838 0.000000 5.128284 6.382109 5.238170 4.144133 5.263420 6.053731 4.515422 0.965069 1.798160 3.792898 3.306851 7.419474 8.154607 3.276604 7.512395 0.000000 4.610465 5.814776 4.619965 3.587003 5.008252 5.815576 4.421508 1.565784 2.248383 4.004835 3.539278 7.208402 7.887189 3.558150 7.250002 0.988562 0.000000 4.487786 5.496764 5.298873 3.514042 4.180743 5.073559 3.439082 3.423877 0.982211 2.742861 3.061533 6.544024 7.145804 1.761198 6.986593 2.768531 3.139862 0.000000 4.062369 4.916032 5.006191 2.952504 3.976258 4.943252 3.450135 3.831554 1.543500 3.149651 3.561346 6.488967 6.988469 2.228648 6.960613 3.171285 3.270359 0.965681 0.000000 4.708880 6.103493 4.431376 4.474524 4.398969 4.789509 3.554188 3.444869 3.432715 2.758838 1.787390 5.735960 6.626039 3.043932 5.639556 2.753201 2.995172 3.969458 4.520332 0.000000 4.876399 6.259585 4.730963 4.352522 4.717167 5.274455 3.863027 2.465245 2.733385 3.004744 2.165828 6.395537 7.241689 2.964041 6.370953 1.801047 2.182931 3.438578 4.004279 0.983205 0.000000 5.615931 7.004491 5.294453 5.429910 5.194010 5.489577 4.310692 3.834948 4.072806 3.370061 2.414819 6.278111 7.207527 3.696488 6.141776 3.317687 3.713925 4.609206 5.269630 0.965238 1.560940 0.000000 3.854783 5.051502 2.850097 3.908536 4.326736 4.611266 4.083395 4.653549 4.893651 4.276802 3.586918 5.457509 6.157945 4.622367 5.063961 3.995516 3.452934 5.443533 5.525818 2.791159 3.103417 3.457457 0.000000 2.996237 4.146870 1.903184 3.287403 3.534491 3.776846 3.469373 5.124894 4.918404 3.959963 3.450618 4.639424 5.281009 4.367735 4.275154 4.354583 3.777979 5.315149 5.290324 3.157643 3.527611 3.923511 0.969942 0.000000 4.018651 5.336655 3.262013 3.989712 4.186730 4.498283 3.717173 4.147142 4.332226 3.617424 2.808962 5.379817 6.175242 3.985866 5.069943 3.452728 3.131785 4.890402 5.126336 1.823742 2.251094 2.490556 0.979177 1.542852 0.000000 3.806631 4.839765 3.570110 2.887649 4.678985 5.439195 4.445364 3.240858 3.524973 4.580310 4.198483 6.795049 7.346279 4.319140 6.737970 2.726017 1.751524 4.177949 3.955916 3.799323 3.333688 4.650716 2.815007 2.948592 3.018965 0.000000 3.703435 4.833194 3.149012 3.117928 4.499808 5.123189 4.259186 3.573024 3.934760 4.417827 3.899250 6.340138 6.943641 4.364143 6.167215 2.992226 2.132935 4.584585 4.485594 3.299207 3.044927 4.126260 1.851831 2.108935 2.170698 0.981290 0.000000 2.971156 3.955134 2.994411 1.942534 3.914149 4.733554 3.792690 3.717132 3.323807 4.130289 3.940000 6.162224 6.649393 3.852424 6.200924 3.044768 2.176950 3.774580 3.398601 3.968338 3.592517 4.897388 3.070022 2.895039 3.257528 0.970107 1.528759 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5994,-.5916,-.7645;-2.7039,-.9624,-1.5336;-1.512,-1.4351,.3686;-.4114,-.6743,-1.5168;-1.7608,.8275,-.3426;-2.5094,.999,.312;-.887,1.3451,-.0493;4.3992,-.062,-.3193;2.6046,1.2424,-1.3616;.2733,2.1166,.2725;.8076,1.68,.9734;-3.6982,1.3141,1.3241;-4.5536,1.1429,.9068;.8569,2.0949,-.5245;-3.6638,.7147,2.0821;3.4534,.1157,-.2465;2.9932,-.7474,-.3896;2.0049,1.8568,-1.8388;1.5522,1.3048,-2.489;1.9745,.7748,1.9803;2.6573,.6,1.2947;2.425,1.2224,2.7072;.7654,-1.7398,2.0548;-.0906,-1.5874,1.6249;1.1589,-.8479,2.1468;1.8859,-2.0998,-.5024;1.5643,-2.1056,.4247;1.1403,-1.7185,-.9921; 0.6824347 0.3844527 0.3725896 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= 360 RedAO= T EigKep= 2.04D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555916995133 -936.555916995 1 9.335031943095e+02 -4.084725100344e+03 1.282519403496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7022 160.97 0.0446 0.000 56 57 0.67575 56 58 0.11404 56 60 -0.10943 -936.272865863 2 Singlet-A 7.8501 157.94 0.0409 0.000 54 57 -0.23340 55 57 0.59115 55 58 0.23663 55 60 0.10305 3 Singlet-A 7.8691 157.56 0.0481 0.000 54 57 0.60608 54 58 0.20625 55 57 0.24251 4 Singlet-A 8.0128 154.73 0.0436 0.000 53 57 0.63474 53 58 0.24178 5 Singlet-A 8.0691 153.65 0.0413 0.000 51 57 0.11349 52 57 0.65084 52 58 0.10911 6 Singlet-A 8.1886 151.41 0.1013 0.000 50 57 -0.14277 50 58 0.10856 51 57 0.62044 51 58 0.11189 52 58 -0.15248 7 Singlet-A 8.2983 149.41 0.0694 0.000 50 57 0.58841 50 58 -0.26021 51 57 0.19034 51 58 0.12115 52 58 0.10157 8 Singlet-A 8.4028 147.55 0.0095 0.000 56 57 -0.13137 56 58 0.68254 9 Singlet-A 8.5203 145.52 0.0048 0.000 54 58 -0.14698 55 57 -0.27266 55 58 0.60149 10 Singlet-A 8.5573 144.89 0.0185 0.000 54 57 -0.23113 54 58 0.62886 55 58 0.16926 11 Singlet-A 8.6799 142.84 0.0096 0.000 53 57 -0.27715 53 58 0.58990 53 61 0.11266 56 59 0.15699 12 Singlet-A 8.7207 142.17 0.0124 0.000 51 58 -0.11149 52 57 0.10233 52 58 -0.37357 53 58 -0.13646 56 59 0.49249 56 60 0.13352 13 Singlet-A 8.7251 142.10 0.0018 0.000 49 57 -0.12032 50 57 -0.12333 51 58 0.16951 52 58 0.47661 56 59 0.40094 56 60 0.11801 14 Singlet-A 8.8114 140.71 0.0108 0.000 51 58 -0.15225 56 59 -0.17530 56 60 0.61728 56 61 0.11002 15 Singlet-A 8.8294 140.42 0.0404 0.000 49 57 -0.17837 51 57 -0.16254 51 58 0.52457 52 57 0.13281 52 58 -0.19306 55 59 0.10634 56 60 0.18044 16 Singlet-A 8.8754 139.69 0.0028 0.000 51 58 -0.14941 54 59 -0.12008 55 58 -0.11416 55 59 0.59488 55 60 0.21434 55 61 -0.13510 17 Singlet-A 8.9014 139.29 0.0012 0.000 54 59 0.65255 55 59 0.16590 56 60 0.13149 18 Singlet-A 8.9688 138.24 0.0213 0.000 49 57 0.54268 50 57 0.12426 50 58 0.29776 51 58 0.20374 52 58 0.10105 52 59 0.11397 19 Singlet-A 9.0143 137.54 0.0035 0.000 52 59 0.13827 53 59 -0.18200 54 60 0.44776 55 60 0.43513 20 Singlet-A 9.0166 137.51 0.0122 0.000 50 58 0.10398 51 58 0.13738 52 59 -0.19719 53 58 0.13617 53 59 0.47567 53 61 -0.12272 54 60 0.34483 PT4994S Fri May 5 11:13:34 2023 -24.65529 -24.65268 -24.64779 -19.16260 -19.15018 -19.13460 -19.13200 -19.12952 -19.12625 -19.12239 -19.11898 -6.87169 -1.20945 -1.16714 -1.16285 -1.06389 -1.03575 -1.03192 -1.01991 -1.01882 -1.01159 -1.00540 -0.99834 -0.59704 -0.58520 -0.55210 -0.54990 -0.54368 -0.53797 -0.53313 -0.53220 -0.53144 -0.52310 -0.50989 -0.50069 -0.44457 -0.43555 -0.43259 -0.42669 -0.41898 -0.41416 -0.40890 -0.40171 -0.39751 -0.39426 -0.39331 -0.37824 -0.37621 -0.36705 -0.34624 -0.33621 -0.33194 -0.32934 -0.32428 -0.32366 -0.31778 -0.00601 0.01284 0.02642 0.03200 0.05526 0.06025 0.07810 0.08846 0.09597 0.10475 0.11206 0.12392 0.12717 0.13275 0.13419 0.14488 0.14926 0.15295 0.15481 0.16729 0.17656 0.17848 0.18576 0.18909 0.19479 0.19727 0.20447 0.21060 0.21567 0.22110 0.22576 0.23257 0.23984 0.24343 0.24856 0.25378 0.25735 0.26289 0.26686 0.26975 0.27504 0.27596 0.27999 0.28528 0.28599 0.29294 0.29984 0.30223 0.30921 0.31760 0.31881 0.33385 0.33660 0.34433 0.35859 0.37166 0.38221 0.40489 0.40817 0.41787 0.44093 0.45755 0.45925 0.47141 0.48326 0.49755 0.50547 0.50868 0.52808 0.53511 0.53721 0.54349 0.55934 0.57069 0.57631 0.58493 0.59087 0.60000 0.60737 0.63119 0.63171 0.65766 0.66480 0.67147 0.68054 0.69423 0.70328 0.75395 0.93064 0.93787 0.94597 0.95477 0.96970 0.97411 0.98969 0.99808 1.00572 1.00930 1.01507 1.01820 1.02725 1.03809 1.04432 1.05581 1.06370 1.07098 1.07857 1.09483 1.10875 1.12291 1.12681 1.12883 1.14270 1.18303 1.22695 1.24819 1.26016 1.26379 1.27097 1.28954 1.29988 1.30611 1.30805 1.32340 1.32592 1.33653 1.35452 1.36450 1.36932 1.38241 1.38871 1.39270 1.40156 1.40579 1.41084 1.42401 1.44049 1.45416 1.46759 1.47918 1.48362 1.49406 1.50078 1.52186 1.53223 1.54150 1.55689 1.58184 1.58638 1.59473 1.59922 1.62981 1.65169 1.66041 1.67401 1.68671 1.70358 1.73086 1.74439 1.76996 1.78616 1.79134 1.84409 1.84958 1.90025 1.96214 1.97747 2.00946 2.03716 2.04307 2.04786 2.07077 2.07749 2.10242 2.18682 2.21040 2.24592 2.26622 2.28079 2.29710 2.31351 2.32933 2.35230 2.36594 2.36887 2.40636 2.44685 2.46770 2.56446 2.57050 2.57561 2.60523 2.64977 2.67777 2.68860 2.70534 2.72298 2.74988 2.76492 2.79274 2.80942 2.83464 2.84469 2.90070 3.06556 3.08087 3.09219 3.10348 3.10617 3.12133 3.12876 3.13359 3.14848 3.14903 3.16005 3.17917 3.20682 3.21315 3.24907 3.25921 3.29504 3.29682 3.32214 3.33257 3.33907 3.35536 3.38062 3.46919 3.60734 3.67301 3.67932 3.70493 3.70982 3.73212 3.75913 3.78553 3.79569 3.80140 3.80608 3.81057 3.83249 3.84989 3.86804 3.87813 3.89639 3.91104 3.91898 3.92347 3.93250 3.93893 3.95536 3.96324 3.96793 4.08399 4.23384 4.25431 4.38152 4.64435 4.66016 4.96995 5.00180 5.01385 5.03534 5.04142 5.05242 5.06512 5.07901 5.34515 5.37137 5.38386 5.40253 5.44809 5.46035 5.49033 5.55886 5.58737 5.63444 5.66152 5.67608 5.68663 5.69664 5.72771 5.81844 6.30656 6.33337 6.35137 6.40246 6.42228 6.45816 6.48412 6.61841 6.65578 14.54338 49.86413 49.90125 49.90737 49.91178 49.92573 49.93473 49.94594 49.96900 66.82502 66.83977 66.84297 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.989073 -0.423818 -0.449502 -0.427607 -0.912367 0.567506 0.611705 0.352697 0.394165 -0.798579 0.412730 -0.645117 0.334229 0.399902 0.332244 -0.767437 0.419331 -0.678456 0.304033 -0.734886 0.391157 0.356234 -0.710691 0.312984 0.391093 -0.713770 0.362940 0.330209 -0.00000 1.7947 4.2913 4.8689 6.7336 -38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022 32.8045 -30.3713 -2.4332 -1.8547 -7.5641 7.4022 -9.8003 -4.3481 14.2593 -15.4733 28.4211 72.3821 6.5859 26.5843 1.8608 29.3572 -1105.4914 -1121.9629 -750.3955 -93.5481 -137.1460 47.5446 41.9224 -11.7257 88.3864 -606.9776 -421.7364 -350.8915 32.0082 60.2498 25.6085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF143 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.555917 RMSD=1.326e-09 PG=C01 [X(B1F3H16O8)] 0 0.5708938766 -1.603978997 0.7378293055 0 0.8179957215 -2.80159015 1.4113413269 0 1.4851184381 -1.4711837244 -0.3343197216 0 -0.7498532769 -1.5639883403 0.2497253495 0 0.7260066947 -0.4728027686 1.6940426095 0 1.6671447674 -0.3119033202 2.0207400568 0 0.2619349983 0.4417027151 1.437547409 0 -3.2005909612 1.7175350496 -2.6095702065 0 -2.9951772352 1.1791253887 -0.227057706 0 -0.4185867226 1.6732610398 1.1822326518 0 -0.1884970033 2.0293215134 0.2946865482 0 3.1341309539 -0.0435367013 2.5800313622 0 3.4334276009 -0.7885829781 3.1190185956 0 -1.3799323023 1.4557651214 1.1131077479 0 3.7681686566 0.0108497364 1.8519769502 0 -2.5499612635 1.4535875129 -1.9474736811 0 -2.1901111091 0.5802632566 -2.2391360476 0 -3.0521845858 1.0443195946 0.7441871406 0 -3.12055596 0.0877075554 0.857137393 0 -0.0736707455 2.5333860575 -1.4163062263 0 -0.9926988641 2.3224229341 -1.6948264378 0 0.0706698136 3.4633390608 -1.6308720313 0 1.2422695434 0.3357388474 -2.5250065139 0 1.4741277038 -0.1986519283 -1.7494705475 0 0.8847584609 1.1685240708 -2.1542758592 0 -1.2883685536 -0.8970780298 -2.507764024 0 -0.4025771793 -0.5039256258 -2.6618275688 0 -1.2149431335 -1.2622567384 -1.6120178339 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5709,-1.604,.7378;.818,-2.8016,1.4113;1.4851,-1.4712,-.3343;-.7499,-1.564,.2497;.726,-.4728,1.694;1.6671,-.3119,2.0207;.2619,.4417,1.4375;-3.2006,1.7175,-2.6096;-2.9952,1.1791,-.2271;-.4186,1.6733,1.1822;-.1885,2.0293,.2947;3.1341,-.0435,2.58;3.4334,-.7886,3.119;-1.3799,1.4558,1.1131;3.7682,.0109,1.852;-2.55,1.4536,-1.9475;-2.1901,.5803,-2.2391;-3.0522,1.0443,.7442;-3.1206,.0877,.8571;-.0737,2.5334,-1.4163;-.9927,2.3224,-1.6948;.0707,3.4633,-1.6309;1.2423,.3357,-2.525;1.4741,-.1987,-1.7495;.8848,1.1685,-2.1543;-1.2884,-.8971,-2.5078;-.4026,-.5039,-2.6618;-1.2149,-1.2623,-1.612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF143 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 684 A 612 A 612 872 684 56 56 932.1634146757 28 28 28 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) -0.0288426083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396048 0.000000 1.415254 2.293985 0.000000 1.408623 2.310662 2.311887 0.000000 1.489283 2.347687 2.384800 2.335573 0.000000 2.125344 2.700178 2.631230 3.247474 1.009139 0.000000 2.184004 3.290720 2.880074 2.541148 1.057106 1.697837 0.000000 6.038347 7.262180 6.107419 4.995006 6.223892 7.018066 5.476860 0.000000 4.625315 5.750716 5.206601 3.576797 4.501855 5.386372 3.731418 2.451213 0.000000 3.452082 4.648217 3.976375 3.385128 2.485485 2.999041 1.430046 4.703114 2.978101 0.000000 3.738171 5.059412 3.930671 3.637172 3.009176 3.450218 2.007375 4.195787 2.978675 0.983595 0.000000 3.521203 3.786447 3.640173 4.777806 2.601597 1.592757 3.128935 8.376278 6.851501 4.186053 4.534247 0.000000 3.811697 3.716025 4.023357 5.131660 3.075777 2.133822 3.794643 9.116335 7.509665 4.964860 5.388485 0.967047 0.000000 3.648094 4.800511 4.344029 3.203333 2.914076 3.637736 1.956863 4.152307 2.116976 0.988063 1.555088 4.977604 5.677078 0.000000 3.751208 4.099695 3.491223 5.045775 3.084414 2.132358 3.556833 8.448774 7.171478 4.554239 4.706866 0.966967 1.535102 5.397838 0.000000 5.128284 6.382109 5.238170 4.144133 5.263420 6.053731 4.515422 0.965069 1.798160 3.792898 3.306851 7.419474 8.154607 3.276604 7.512395 0.000000 4.610465 5.814776 4.619965 3.587003 5.008252 5.815576 4.421508 1.565784 2.248383 4.004835 3.539278 7.208402 7.887189 3.558150 7.250002 0.988562 0.000000 4.487786 5.496764 5.298873 3.514042 4.180743 5.073559 3.439082 3.423877 0.982211 2.742861 3.061533 6.544024 7.145804 1.761198 6.986593 2.768531 3.139862 0.000000 4.062369 4.916032 5.006191 2.952504 3.976258 4.943252 3.450135 3.831554 1.543500 3.149651 3.561346 6.488967 6.988469 2.228648 6.960613 3.171285 3.270359 0.965681 0.000000 4.708880 6.103493 4.431376 4.474524 4.398969 4.789509 3.554188 3.444869 3.432715 2.758838 1.787390 5.735960 6.626039 3.043932 5.639556 2.753201 2.995172 3.969458 4.520332 0.000000 4.876399 6.259585 4.730963 4.352522 4.717167 5.274455 3.863027 2.465245 2.733385 3.004744 2.165828 6.395537 7.241689 2.964041 6.370953 1.801047 2.182931 3.438578 4.004279 0.983205 0.000000 5.615931 7.004491 5.294453 5.429910 5.194010 5.489577 4.310692 3.834948 4.072806 3.370061 2.414819 6.278111 7.207527 3.696488 6.141776 3.317687 3.713925 4.609206 5.269630 0.965238 1.560940 0.000000 3.854783 5.051502 2.850097 3.908536 4.326736 4.611266 4.083395 4.653549 4.893651 4.276802 3.586918 5.457509 6.157945 4.622367 5.063961 3.995516 3.452934 5.443533 5.525818 2.791159 3.103417 3.457457 0.000000 2.996237 4.146870 1.903184 3.287403 3.534491 3.776846 3.469373 5.124894 4.918404 3.959963 3.450618 4.639424 5.281009 4.367735 4.275154 4.354583 3.777979 5.315149 5.290324 3.157643 3.527611 3.923511 0.969942 0.000000 4.018651 5.336655 3.262013 3.989712 4.186730 4.498283 3.717173 4.147142 4.332226 3.617424 2.808962 5.379817 6.175242 3.985866 5.069943 3.452728 3.131785 4.890402 5.126336 1.823742 2.251094 2.490556 0.979177 1.542852 0.000000 3.806631 4.839765 3.570110 2.887649 4.678985 5.439195 4.445364 3.240858 3.524973 4.580310 4.198483 6.795049 7.346279 4.319140 6.737970 2.726017 1.751524 4.177949 3.955916 3.799323 3.333688 4.650716 2.815007 2.948592 3.018965 0.000000 3.703435 4.833194 3.149012 3.117928 4.499808 5.123189 4.259186 3.573024 3.934760 4.417827 3.899250 6.340138 6.943641 4.364143 6.167215 2.992226 2.132935 4.584585 4.485594 3.299207 3.044927 4.126260 1.851831 2.108935 2.170698 0.981290 0.000000 2.971156 3.955134 2.994411 1.942534 3.914149 4.733554 3.792690 3.717132 3.323807 4.130289 3.940000 6.162224 6.649393 3.852424 6.200924 3.044768 2.176950 3.774580 3.398601 3.968338 3.592517 4.897388 3.070022 2.895039 3.257528 0.970107 1.528759 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5994,-.5916,-.7645;-2.7039,-.9624,-1.5336;-1.512,-1.4351,.3686;-.4114,-.6743,-1.5168;-1.7608,.8275,-.3426;-2.5094,.999,.312;-.887,1.3451,-.0493;4.3992,-.062,-.3193;2.6046,1.2424,-1.3616;.2733,2.1166,.2725;.8076,1.68,.9734;-3.6982,1.3141,1.3241;-4.5536,1.1429,.9068;.8569,2.0949,-.5245;-3.6638,.7147,2.0821;3.4534,.1157,-.2465;2.9932,-.7474,-.3896;2.0049,1.8568,-1.8388;1.5522,1.3048,-2.489;1.9745,.7748,1.9803;2.6573,.6,1.2947;2.425,1.2224,2.7072;.7654,-1.7398,2.0548;-.0906,-1.5874,1.6249;1.1589,-.8479,2.1468;1.8859,-2.0998,-.5024;1.5643,-2.1056,.4247;1.1403,-1.7185,-.9921; 0.6824347 0.3844527 0.3725896 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= 612 RedAO= T EigKep= 4.71D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.562105200717 -936.599625567552 -0.037520366835 -936.599798388023 -0.000172820471 -936.599956631506 -0.000158243483 -936.599966656004 -0.000010024498 -936.599967543857 -0.000000887853 -936.599967577492 -0.000000033636 -936.599967587967 -0.000000010475 -936.599967588010 -0.000000000044 -936.599967588034 -0.000000000024 -936.599967588 10 9.333810609554e+02 -4.085036733339e+03 1.282909119251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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50.05247 50.06021 50.07826 50.08674 50.12551 66.97639 67.06292 67.07698 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.241078 -0.510670 -0.494830 -0.379270 -1.209807 0.640760 0.769715 0.311982 0.445715 -0.921680 0.449878 -0.605439 0.296712 0.452706 0.297740 -0.767089 0.469987 -0.732207 0.283920 -0.727035 0.424811 0.312126 -0.806484 0.368026 0.422258 -0.764899 0.400070 0.331927 -0.00000 1.8148 4.4151 4.8539 6.8079 -38.6342 -99.8526 -73.2043 -2.1653 -7.4635 7.0463 31.9295 -29.2889 -2.6406 -2.1653 -7.4635 7.0463 -8.6882 -3.3274 14.8421 -14.3482 28.8758 70.8871 6.8584 26.1155 2.1100 28.2088 -1113.4564 -1104.3190 -746.2019 -94.2448 -134.2452 44.2661 38.2591 -9.4544 85.0594 -597.5397 -422.5457 -344.3591 31.3097 56.9677 24.8123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF143 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5999676 RMSD=1.989e-09 Dipole=0.5900675,2.6100212,0.1166948 Quadrupole=12.3816386,-5.5276246,-6.854014,-2.0872142,17.423398,-12.5800492 PG=C01 [X(B1F3H16O8)] 0 0.5708938766 -1.603978997 0.7378293055 0 0.8179957215 -2.80159015 1.4113413269 0 1.4851184381 -1.4711837244 -0.3343197216 0 -0.7498532769 -1.5639883403 0.2497253495 0 0.7260066947 -0.4728027686 1.6940426095 0 1.6671447674 -0.3119033202 2.0207400568 0 0.2619349983 0.4417027151 1.437547409 0 -3.2005909612 1.7175350496 -2.6095702065 0 -2.9951772352 1.1791253887 -0.227057706 0 -0.4185867226 1.6732610398 1.1822326518 0 -0.1884970033 2.0293215134 0.2946865482 0 3.1341309539 -0.0435367013 2.5800313622 0 3.4334276009 -0.7885829781 3.1190185956 0 -1.3799323023 1.4557651214 1.1131077479 0 3.7681686566 0.0108497364 1.8519769502 0 -2.5499612635 1.4535875129 -1.9474736811 0 -2.1901111091 0.5802632566 -2.2391360476 0 -3.0521845858 1.0443195946 0.7441871406 0 -3.12055596 0.0877075554 0.857137393 0 -0.0736707455 2.5333860575 -1.4163062263 0 -0.9926988641 2.3224229341 -1.6948264378 0 0.0706698136 3.4633390608 -1.6308720313 0 1.2422695434 0.3357388474 -2.5250065139 0 1.4741277038 -0.1986519283 -1.7494705475 0 0.8847584609 1.1685240708 -2.1542758592 0 -1.2883685536 -0.8970780298 -2.507764024 0 -0.4025771793 -0.5039256258 -2.6618275688 0 -1.2149431335 -1.2622567384 -1.6120178339