Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 9Agua-BF3 CONF73 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8289,-1.7717,-1.1335;2.1995,-1.7179,-1.3622;.3038,-2.9808,-1.5604;.5646,-1.5777,.2231;.1882,-.6847,-1.9542;-.8522,-.7047,-2.0314;.4723,.2732,-1.7201;-.871,2.3489,1.1887;3.3062,.3155,-.3394;-1.3939,-1.2471,1.6223;.8802,1.6725,-1.3191;1.7157,1.5326,-.7821;-2.2999,-.6605,-2.1678;-2.6271,-.1168,-1.4058;1.1406,2.1829,-2.0946;-2.6339,-1.5508,-2.0087;3.026,1.1412,.0694;2.7227,.8807,.9749;-1.1756,2.6766,.3198;-.4637,2.4125,-.2918;-2.0048,-.652,2.0697;-2.4689,-.1941,1.3394;-3.0083,.7934,-.0587;-2.3675,1.5491,.0385;-3.8891,1.1822,-.0396;-.3507,1.3874,2.6448;-.5814,1.7696,3.4979;-.9614,.6191,2.5208;2.1968,.4442,2.5184;1.2752,.7758,2.5922;2.7011,.9924,3.1273; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212114/Gau-8508.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212114/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF73 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 18 19 19 21 21 22 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 23 18 29 20 24 22 28 23 24 25 27 28 30 30 31 1.3905 1.3857 1.3957 1.5051 1.0435 1.0262 1.4548 1.5117 0.9773 1.8209 0.963 0.9631 1.003 0.9642 1.6109 0.9916 0.9641 1.6699 0.9898 1.6881 0.9749 1.6647 0.979 1.7052 1.7947 0.9956 0.963 0.9628 0.9893 1.7379 0.9822 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 22 14 14 14 22 22 24 8 8 8 27 27 28 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 24 22 28 28 22 24 25 24 25 25 27 28 30 28 30 30 30 31 31 110.8911 109.9445 107.5763 110.4254 107.5115 110.4253 116.8026 115.5915 108.1067 103.7485 110.4606 106.2274 105.8381 107.5321 105.3829 102.7439 104.5904 107.3516 103.8482 98.4131 103.4916 104.0751 101.2693 97.9782 105.0629 110.2136 116.418 98.5241 118.7893 106.2792 115.4954 97.6676 115.3981 105.7493 112.9997 107.4877 105.8883 105.5493 104.5819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 11 13 17 21 19 21 26 5 5 19 11 13 17 21 19 21 26 6 7 8 12 14 18 22 24 28 30 6 7 8 12 14 18 22 24 28 30 13 11 26 17 23 29 23 23 26 29 13 11 26 17 23 29 23 23 26 29 8 9 1 1 4 1 1 1 1 1 8 9 1 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3887 169.0469 173.9523 174.1716 180.0249 173.1875 174.9336 174.3427 178.3411 177.155 182.288 185.5796 179.9552 177.7987 180.3997 188.8948 174.4758 173.7892 177.8418 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 9 9 12 12 8 8 8 20 20 20 20 20 20 24 24 24 10 10 10 28 28 28 10 10 10 22 22 22 8 8 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 22 24 25 22 24 25 30 31 30 31 14 22 25 14 22 25 27 28 30 27 28 30 14 24 25 14 24 25 8 27 30 8 27 30 18 31 18 31 18 31 168.9597 -62.1356 49.4759 178.3806 -71.0547 57.8501 17.1947 130.867 149.3472 -96.9804 89.2748 -23.407 -43.2268 -155.9086 27.1582 -81.8334 -88.4599 162.5485 -62.5555 41.5585 163.1074 49.981 154.095 -84.3561 -124.3593 125.151 -15.685 -126.1748 -117.2392 -9.5498 113.1381 -11.5326 96.1568 -141.1553 150.7173 -98.7169 12.6332 -105.1117 5.4542 116.8043 17.2256 -95.2184 152.0403 119.15 6.7059 -106.0353 97.3943 -144.0117 -20.4873 -8.0217 110.5723 -125.9033 -4.5782 106.2574 -140.3817 -29.5461 102.777 -146.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1079.6541843482 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 42 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00129 0.00267 0.00306 0.00346 0.00397 0.00514 0.00724 0.00782 0.00852 0.01006 0.01247 0.01382 0.01792 0.01892 0.02156 0.02576 0.02863 0.03130 0.03365 0.03530 0.03671 0.03806 0.04060 0.04269 0.04532 0.04565 0.04984 0.05167 0.05304 0.05618 0.05702 0.05756 0.06195 0.06497 0.06651 0.06932 0.06967 0.07119 0.07370 0.07603 0.07744 0.07986 0.08162 0.08297 0.08609 0.08709 0.08914 0.09442 0.10084 0.10206 0.10980 0.11132 0.11331 0.12075 0.12228 0.12547 0.14173 0.15648 0.22735 0.24874 0.26042 0.30243 0.30741 0.35411 0.39820 0.41622 0.43869 0.45664 0.46280 0.46618 0.48251 0.48408 0.48989 0.49239 0.50118 0.50995 0.52105 0.52539 0.54549 0.54716 0.54772 0.54845 0.54997 0.55979 0.56242 0.67888 -5.85582934e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65681 2.63184 2.67266 2.82903 1.95332 1.92332 2.83504 2.95503 1.85066 3.46819 1.83143 1.83405 1.88111 1.82586 3.20638 1.86899 1.82582 3.23790 1.86345 3.31378 1.84890 3.26612 1.85075 3.33311 3.45391 1.87336 1.82356 1.82441 1.86681 3.35186 1.85864 1.82370 1.94588 1.90152 1.88345 1.92495 1.88218 1.92551 2.00464 2.00726 1.91132 1.76632 1.97216 1.85900 1.85694 1.89645 1.84868 1.70579 1.83104 1.86491 1.82480 1.73141 1.85152 1.82178 1.72689 1.71434 1.59557 1.96201 2.10805 1.70275 2.18823 1.86538 2.07221 1.68142 1.91823 1.85090 2.00170 1.90368 1.91933 1.94028 1.83754 3.14113 3.08259 2.98190 2.95017 3.03255 3.13540 3.01657 3.01369 3.00222 3.06208 3.11380 3.17687 3.25848 3.14316 3.07057 3.15528 3.32428 3.03178 3.01314 3.12842 3.00345 -1.03732 0.89920 -3.14156 -1.20412 1.03830 0.30445 2.28025 2.57661 -1.73077 1.59708 -0.39161 -0.69773 -2.68642 0.21969 -1.64509 -1.81448 2.60392 -1.13269 0.58078 2.80891 0.86133 2.57480 -1.48025 -1.70884 2.54815 0.08747 -1.93873 -1.96280 -0.35426 1.90616 -0.09619 1.51234 -2.51042 2.77710 -1.57699 0.36770 -1.63459 0.29450 2.23920 0.56886 -1.39575 2.88100 2.30532 0.34071 -1.66573 1.45485 -2.70759 -0.48623 -0.38286 1.73788 -2.32395 -0.36109 1.73375 -2.76010 -0.66526 1.44622 -2.74213 0.00009 0.00006 0.00002 0.00009 0.00006 0.00012 0.00002 0.00008 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00001 -0.00007 0.00003 0.00006 -0.00000 0.00002 -0.00004 0.00009 -0.00000 -0.00008 0.00012 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00008 0.00000 0.00001 0.00002 -0.00007 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00007 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00008 0.00006 0.00006 -0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00008 -0.00001 -0.00004 0.00001 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00000 0.00003 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 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1.87335 1.82356 1.82441 1.86681 3.35182 1.85864 1.82370 1.94588 1.90152 1.88344 1.92495 1.88219 1.92551 2.00459 2.00730 1.91133 1.76633 1.97218 1.85901 1.85696 1.89647 1.84868 1.70581 1.83102 1.86496 1.82480 1.73147 1.85151 1.82176 1.72688 1.71444 1.59576 1.96197 2.10806 1.70269 2.18816 1.86536 2.07222 1.68138 1.91832 1.85091 2.00169 1.90360 1.91929 1.94034 1.83754 3.14112 3.08263 2.98182 2.95017 3.03251 3.13538 3.01650 3.01371 3.00222 3.06207 3.11385 3.17695 3.25845 3.14314 3.07061 3.15535 3.32429 3.03180 3.01313 3.12851 3.00357 -1.03718 0.89933 -3.14142 -1.20400 1.03844 0.30451 2.28034 2.57663 -1.73073 1.59708 -0.39162 -0.69774 -2.68645 0.21974 -1.64505 -1.81446 2.60395 -1.13267 0.58079 2.80887 0.86138 2.57484 -1.48027 -1.70913 2.54785 0.08721 -1.93901 -1.96293 -0.35422 1.90608 -0.09631 1.51240 -2.51048 2.77704 -1.57707 0.36753 -1.63465 0.29442 2.23903 0.56876 -1.39582 2.88103 2.30522 0.34064 -1.66569 1.45489 -2.70756 -0.48627 -0.38282 1.73792 -2.32397 -0.36085 1.73408 -2.75999 -0.66506 1.44641 -2.74184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000035 0.000693 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.187367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 18 19 19 21 21 22 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 23 18 29 20 24 22 28 23 24 25 27 28 30 30 31 1.4059 1.3927 1.4143 1.4971 1.0337 1.0178 1.5002 1.5637 0.9793 1.8353 0.9692 0.9705 0.9954 0.9662 1.6967 0.989 0.9662 1.7134 0.9861 1.7536 0.9784 1.7284 0.9794 1.7638 1.8277 0.9913 0.965 0.9654 0.9879 1.7737 0.9835 0.9651 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 22 14 14 14 22 22 24 8 8 8 27 27 28 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 24 22 28 28 22 24 25 24 25 25 27 28 30 28 30 30 30 31 31 111.4908 108.9489 107.9136 110.2915 107.841 110.3236 114.8574 115.0075 109.5105 101.2028 112.9965 106.513 106.3946 108.6586 105.9213 97.7348 104.9106 106.8515 104.5535 99.2024 106.0841 104.3805 98.9438 98.2244 91.4197 112.415 120.7825 97.5606 125.3766 106.8785 118.7289 96.338 109.9063 106.0489 114.6892 109.0726 109.9692 111.1697 105.2831 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 13 17 21 19 21 26 5 5 19 11 13 17 21 19 21 6 7 8 12 14 18 22 24 28 30 6 7 8 12 14 18 22 24 28 13 11 26 17 23 29 23 23 26 29 13 11 26 17 23 29 23 23 26 8 9 1 1 4 1 1 1 1 1 8 9 1 1 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9733 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6195 170.8502 169.0323 173.7522 179.6454 172.8369 172.6718 172.0146 175.4443 178.4074 182.0214 186.6971 180.0898 175.9309 180.7844 190.4674 173.7084 172.6405 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 9 9 12 12 8 8 8 20 20 20 20 20 20 24 24 24 10 10 10 28 28 28 10 10 10 22 22 22 8 8 27 27 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 22 24 25 22 24 25 30 31 30 31 14 22 25 14 22 25 27 28 30 27 28 30 14 24 25 14 24 25 8 27 30 8 27 30 18 31 18 31 18 172.0848 -59.4338 51.5204 -179.9983 -68.9911 59.4903 17.4436 130.6485 147.6291 -99.166 91.5057 -22.4374 -39.9772 -153.9203 12.5871 -94.2569 -103.9622 149.1939 -64.8984 33.2761 160.9385 49.3507 147.5252 -84.8124 -97.9091 145.998 5.0117 -111.0812 -112.4601 -20.2979 109.2147 -5.5115 86.6507 -143.8367 159.116 -90.3551 21.0679 -93.6552 16.8736 128.2967 32.5934 -79.9706 165.069 132.085 19.5211 -95.4394 83.3568 -155.1335 -27.8592 -21.9363 99.5734 -133.1523 -20.689 99.3364 -158.1419 -38.1166 82.8622 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0324186288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8289,-1.7717,-1.1335;2.1995,-1.7179,-1.3622;.3038,-2.9808,-1.5604;.5646,-1.5777,.2231;.1882,-.6847,-1.9542;-.8522,-.7047,-2.0314;.4723,.2732,-1.7201;-.871,2.3489,1.1887;3.3062,.3156,-.3394;-1.3939,-1.2471,1.6223;.8802,1.6725,-1.3191;1.7157,1.5325,-.7821;-2.2999,-.6605,-2.1678;-2.627,-.1168,-1.4058;1.1406,2.1829,-2.0946;-2.6339,-1.5508,-2.0087;3.026,1.1412,.0694;2.7227,.8807,.9749;-1.1756,2.6766,.3198;-.4638,2.4125,-.2918;-2.0048,-.652,2.0697;-2.4689,-.1941,1.3394;-3.0083,.7934,-.0587;-2.3675,1.5491,.0385;-3.8891,1.1822,-.0396;-.3507,1.3873,2.6448;-.5814,1.7696,3.4979;-.9614,.6191,2.5208;2.1968,.4442,2.5184;1.2752,.7758,2.5922;2.7011,.9924,3.1273; 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1.773727 2.347067 2.295024 0.983549 0.000000 5.577682 5.361555 6.768818 4.605154 6.076118 6.632762 5.538860 4.205777 3.773765 4.976049 4.910752 4.151802 7.630756 7.259996 5.603034 7.971436 3.218293 2.286624 4.977783 4.791206 5.212767 5.734434 6.699864 6.066905 7.432324 3.187838 3.529272 3.819766 0.965059 1.548901 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0507,-.2941,-.4562;2.4823,-1.5781,-.0797;3.0311,.3825,-1.1779;.87,-.4136,-1.2256;1.7806,.4856,.793;1.579,1.4884,.6442;1.0745,.0843,1.4063;-2.6782,.2997,.7806;.9798,-2.7284,.5589;-.4129,.8396,-1.8137;-.0336,-.6012,2.271;-.0379,-1.5196,1.887;1.2856,2.9493,.4695;.3037,3.0281,.3808;.2155,-.6931,3.2;1.6523,3.2393,-.3761;.1532,-2.959,1.0092;-.5319,-2.9545,.3;-2.3732,.7847,1.5749;-1.5808,.2943,1.8732;-1.2256,1.3297,-2.0164;-1.2867,2.0032,-1.3079;-1.403,2.9443,.2546;-1.7883,2.2219,.8135;-1.9477,3.7283,.3953;-2.9674,-.4496,-.8696;-3.8497,-.3916,-1.2574;-2.4038,.1834,-1.3771;-1.757,-2.9233,-.9542;-2.2329,-2.0626,-.9376;-2.4349,-3.5918,-.796; 0.4703737 0.4370037 0.3231192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 3.41902676e+00 -9.20710328e-01 1.34391193e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002906252 0.006393622 -0.003840144 0.009635538 0.001923654 -0.000840000 -0.005060134 -0.008647776 -0.003069626 -0.003073980 0.002184424 0.009014264 -0.000615161 0.000966411 -0.001185218 0.004231622 -0.000612236 0.000889204 -0.000442588 -0.002855460 -0.000114533 0.001072693 -0.000754834 0.002732654 0.001027299 -0.003279730 -0.002086700 0.003049484 -0.003219831 -0.002063895 -0.000764458 0.002068725 0.000847503 -0.000906447 0.000256829 -0.000407132 -0.001922549 0.000017266 -0.001530047 -0.000358544 0.000625800 0.000795119 0.000340602 0.001455566 -0.001576910 -0.001271847 -0.002367209 -0.000289880 0.001598349 0.001997405 0.000434759 -0.000105883 -0.000176948 0.000884423 -0.001395887 0.002470687 -0.000648995 0.002759527 -0.000946752 -0.002138827 -0.000878604 -0.000457864 0.002599527 -0.001589112 0.001223977 -0.002482829 -0.000018553 -0.000840616 0.000703427 -0.000330037 0.000312637 -0.000133111 -0.002415238 0.000718586 -0.000064017 0.000714630 0.000724261 -0.001206690 -0.000278376 0.001324504 0.002560696 -0.000643175 -0.000356987 0.000043547 0.001185251 -0.002265368 -0.000774154 -0.003005705 0.001069893 0.000432882 0.002367530 0.001047365 0.002514703 0.009635538 0.002472802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04271034109 -1013.04271147947 -0.000001138380 -1013.04271148531 -0.000000005843 -1013.04271148958 -0.000000004270 -1013.04271148985 -0.000000000266 -1013.04271149 5 1.009741841785e+03 -4.570677910354e+03 1.463100053844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39214.500S Fri Sep 30 00:31:41 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.967368 -0.426469 -0.419147 -0.413070 -0.954130 0.597064 0.581883 0.375628 0.298508 0.309060 -0.830392 0.483859 -0.751316 0.457205 0.340572 0.323030 -0.717073 0.431357 -0.751173 0.386029 -0.680855 0.386048 -0.784671 0.441319 0.347577 -0.766671 0.337247 0.435850 -0.757672 0.424924 0.328111 -0.00000 -24.65461 -24.65367 -24.65076 -19.16777 -19.14064 -19.13820 -19.13199 -19.13134 -19.12383 -19.12180 -19.12145 -19.11597 -6.87312 -1.21091 -1.16727 -1.16564 -1.06818 -1.03168 -1.03090 -1.02366 -1.01757 -1.01166 -1.00757 -1.00048 -0.99636 -0.59697 -0.58760 -0.55163 -0.54652 -0.54409 -0.54204 -0.53956 -0.53490 -0.53162 -0.52548 -0.52333 -0.50961 -0.50311 -0.44582 -0.44252 -0.43714 -0.42700 -0.42379 -0.41680 -0.40926 -0.40398 -0.39712 -0.39652 -0.39111 -0.38261 -0.38033 -0.37460 -0.36757 -0.34304 -0.33697 -0.33248 -0.33163 -0.32347 -0.32248 -0.32175 -0.31866 -0.00466 0.02057 0.02426 0.03002 0.05710 0.05800 0.06883 0.07580 0.09547 0.09652 0.11130 0.11474 0.12136 0.12547 0.12903 0.13813 0.13937 0.15254 0.15752 0.16416 0.16697 0.17124 0.17739 0.18548 0.18735 0.19286 0.19579 0.20231 0.20453 0.20777 0.21539 0.22487 0.22836 0.23294 0.23871 0.24088 0.24724 0.25022 0.25316 0.26092 0.26605 0.26812 0.27428 0.28098 0.28131 0.28777 0.28873 0.29454 0.29869 0.30369 0.30453 0.30795 0.30848 0.31643 0.32541 0.32896 0.33754 0.35133 0.35475 0.36244 0.37425 0.39004 0.39536 0.41561 0.42893 0.43820 0.43991 0.46199 0.46738 0.47351 0.48374 0.50129 0.50514 0.51240 0.52142 0.54313 0.54618 0.55157 0.55414 0.56519 0.57812 0.58187 0.59220 0.59842 0.60860 0.61315 0.62188 0.63859 0.64960 0.66357 0.66803 0.68591 0.69068 0.70571 0.71650 0.77338 0.94066 0.94960 0.96068 0.97161 0.97951 0.99081 1.00107 1.00175 1.01213 1.01816 1.02346 1.04128 1.04267 1.05037 1.05749 1.06408 1.06835 1.07652 1.07978 1.08405 1.10007 1.10892 1.11292 1.12413 1.12779 1.14502 1.15573 1.15984 1.19213 1.23647 1.25249 1.25788 1.26887 1.27057 1.27990 1.29738 1.30547 1.31265 1.31632 1.32006 1.32705 1.34950 1.35528 1.35781 1.37241 1.37668 1.38430 1.38960 1.39301 1.41383 1.42097 1.43513 1.43901 1.44756 1.45981 1.46701 1.47347 1.49191 1.50522 1.51410 1.51892 1.52423 1.53726 1.54121 1.55710 1.56611 1.58779 1.59909 1.61063 1.63706 1.64973 1.65956 1.67254 1.69100 1.69713 1.70960 1.71814 1.76003 1.76371 1.78005 1.79691 1.82568 1.83088 1.86011 1.88508 1.97557 1.99631 2.01416 2.02584 2.03926 2.04723 2.05189 2.07404 2.11286 2.16041 2.19981 2.22888 2.27233 2.27711 2.28575 2.32062 2.33560 2.35108 2.36622 2.39210 2.40028 2.41196 2.44448 2.45257 2.48166 2.55671 2.57014 2.60357 2.63075 2.65059 2.70435 2.71234 2.71901 2.72423 2.72928 2.73072 2.77675 2.80077 2.82479 2.83843 2.85581 2.88285 2.90719 3.07908 3.08450 3.09347 3.09935 3.10088 3.10871 3.11064 3.13107 3.13590 3.14324 3.14936 3.15286 3.16249 3.18454 3.19522 3.21235 3.22664 3.26741 3.28835 3.30014 3.30707 3.31525 3.31802 3.34363 3.34586 3.37295 3.46028 3.60934 3.67203 3.69774 3.70706 3.71876 3.73486 3.73917 3.75534 3.77290 3.79680 3.79816 3.80902 3.81679 3.83244 3.83375 3.88063 3.89089 3.90900 3.92134 3.92827 3.93129 3.93387 3.94189 3.94369 3.95501 3.95847 3.97325 4.08298 4.24074 4.25460 4.39008 4.64611 4.65505 4.99449 4.99583 5.02133 5.02842 5.02979 5.06120 5.06973 5.07715 5.10207 5.36275 5.38325 5.41416 5.42107 5.43412 5.45806 5.47923 5.49823 5.53926 5.64920 5.65561 5.66056 5.66673 5.68310 5.68765 5.69945 5.74217 5.78342 6.31939 6.32519 6.34775 6.39733 6.42530 6.44770 6.48908 6.61346 6.65996 14.55202 49.87661 49.89072 49.90066 49.91646 49.92885 49.93089 49.94129 49.95543 49.97359 66.82500 66.83793 66.84925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.951986 -0.415739 -0.406423 -0.410931 -0.902971 0.598647 0.570880 0.374168 0.307784 0.317620 -0.804677 0.455011 -0.748919 0.447830 0.346362 0.322111 -0.731874 0.424493 -0.756682 0.393928 -0.704387 0.379143 -0.774226 0.416072 0.356993 -0.751173 0.339026 0.415510 -0.758716 0.419996 0.329158 -0.00000 -3.05239257e+00 1.81127731e+00 1.43728003e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7584 4.6038 3.6532 9.7331 -82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765 -1.5839 7.3402 -5.7562 6.7430 10.8505 -2.3765 -120.1461 75.0349 56.7281 -52.8567 -11.5969 -28.9465 15.8465 -13.1587 -18.4515 -14.7517 -1663.2020 -1496.4903 -728.0945 91.1367 191.8988 10.8756 23.7424 26.0949 -13.4040 -431.8056 -475.2518 -487.0830 5.2507 -46.4727 12.2909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0427115 9.757E-9 4.273E-5 3.3806435,-10.1366247,6.7559812,5.3451833,1.8865633,2.4561835 C01 [X(B1F3H18O9)] -2.3262031 2.9637616 0.6844678 0.000042634 0.000053002 0.000044638 0.000090092 -0.000060286 -0.000059420 -0.000000428 -0.000057437 -0.000015633 -0.000018078 0.000018754 0.000012361 0.000015758 -0.000142080 -0.000031137 -0.000039132 0.000101826 0.000009047 -0.000094070 0.000092462 -0.000010359 -0.000031240 -0.000010135 -0.000004057 -0.000030205 0.000037720 0.000017324 0.000034034 -0.000024147 -0.000015282 0.000037042 -0.000014992 0.000029565 0.000007597 0.000039021 0.000025963 0.000003158 -0.000020424 -0.000063152 -0.000026835 -0.000009202 0.000015249 0.000009731 0.000021107 0.000018778 -0.000006753 0.000008977 -0.000006344 0.000049856 -0.000020998 -0.000016113 -0.000027378 0.000047963 0.000010873 0.000031768 0.000066829 -0.000007319 -0.000045690 -0.000002031 0.000011023 -0.000034454 -0.000063342 0.000005858 0.000002382 -0.000003402 0.000006375 0.000073650 0.000060838 0.000065535 0.000015210 -0.000027421 -0.000031240 -0.000020023 -0.000003895 -0.000032492 -0.000088897 -0.000088288 0.000041247 0.000002712 0.000003835 -0.000027881 0.000011258 0.000041804 -0.000025915 -0.000040035 -0.000041731 0.000075168 0.000076121 -0.000040813 -0.000021722 0.000000216 0.000036488 -0.000020940 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7982,-1.7005,-1.1023;2.1889,-1.6125,-1.2887;.3065,-2.939,-1.5072;.5027,-1.4778,.2627;.1524,-.6506,-1.952;-.879,-.7016,-1.9966;.437,.3046,-1.7461;-.8243,2.32,1.2317;2.9874,-.0531,-.3299;-1.1074,-1.1545,1.1928;.9236,1.735,-1.343;1.7487,1.5208,-.8289;-2.3758,-.7447,-2.0893;-2.7171,-.1633,-1.3656;1.2021,2.2664,-2.1004;-2.6732,-1.6383,-1.8738;3.0555,.8485,.0191;2.7777,.777,.9625;-1.1014,2.6712,.3605;-.387,2.4022,-.2515;-1.8139,-.8008,1.7565;-2.3775,-.2839,1.1447;-3.0953,.8845,-.0637;-2.4281,1.6097,.0439;-3.9669,1.2932,.0042;-.4067,1.3421,2.7276;-.7429,1.6365,3.5833;-.9353,.5431,2.4866;2.2606,.6578,2.6339;1.3167,.9228,2.7132;2.7462,1.2759,3.1938; Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 9Agua-BF3 CONF73 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7982,-1.7005,-1.1023;2.1889,-1.6125,-1.2887;.3065,-2.939,-1.5072;.5027,-1.4778,.2627;.1524,-.6506,-1.952;-.879,-.7016,-1.9966;.437,.3046,-1.7461;-.8243,2.32,1.2317;2.9874,-.0531,-.3299;-1.1074,-1.1545,1.1928;.9236,1.735,-1.343;1.7487,1.5208,-.8289;-2.3758,-.7447,-2.0893;-2.7171,-.1633,-1.3656;1.2021,2.2664,-2.1004;-2.6732,-1.6383,-1.8738;3.0555,.8485,.0191;2.7777,.777,.9625;-1.1014,2.6712,.3605;-.387,2.4022,-.2515;-1.8139,-.8008,1.7565;-2.3775,-.2839,1.1447;-3.0953,.8845,-.0637;-2.4281,1.6097,.0439;-3.9669,1.2932,.0042;-.4067,1.3421,2.7276;-.7429,1.6365,3.5833;-.9353,.5431,2.4866;2.2606,.6578,2.6339;1.3167,.9228,2.7132;2.7462,1.2759,3.1938; Optimization 9Agua-BF3 CONF73 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF73/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 18 19 19 21 21 22 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 23 18 29 20 24 22 28 23 24 25 27 28 30 30 31 1.4059 1.3927 1.4143 1.4971 1.0337 1.0178 1.5002 1.5637 0.9793 1.8353 0.9692 0.9705 0.9954 0.9662 1.6967 0.989 0.9662 1.7134 0.9861 1.7536 0.9784 1.7284 0.9794 1.7638 1.8277 0.9913 0.965 0.9654 0.9879 1.7737 0.9835 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 22 14 14 14 22 22 24 8 8 8 27 27 28 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 24 22 28 28 22 24 25 24 25 25 27 28 30 28 30 30 30 31 31 111.4908 108.9489 107.9136 110.2915 107.841 110.3236 114.8574 115.0075 109.5105 101.2028 112.9965 106.513 106.3946 108.6586 105.9213 97.7348 104.9106 106.8515 104.5535 99.2024 106.0841 104.3805 98.9438 98.2244 91.4197 112.415 120.7825 97.5606 125.3766 106.8785 118.7289 96.338 109.9063 106.0489 114.6892 109.0726 109.9692 111.1697 105.2831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 11 13 17 21 19 21 26 5 5 19 11 13 17 21 19 21 26 6 7 8 12 14 18 22 24 28 30 6 7 8 12 14 18 22 24 28 30 13 11 26 17 23 29 23 23 26 29 13 11 26 17 23 29 23 23 26 29 8 9 1 1 4 1 1 1 1 1 8 9 1 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6195 170.8502 169.0323 173.7522 179.6454 172.8369 172.6718 172.0146 175.4443 178.4074 182.0214 186.6971 180.0898 175.9309 180.7844 190.4674 173.7084 172.6405 179.2453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 9 9 12 12 8 8 8 20 20 20 20 20 20 24 24 24 10 10 10 28 28 28 10 10 10 22 22 22 8 8 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 22 24 25 22 24 25 30 31 30 31 14 22 25 14 22 25 27 28 30 27 28 30 14 24 25 14 24 25 8 27 30 8 27 30 18 31 18 31 18 31 172.0848 -59.4338 51.5204 -179.9983 -68.9911 59.4903 17.4436 130.6485 147.6291 -99.166 91.5057 -22.4374 -39.9772 -153.9203 12.5871 -94.2569 -103.9622 149.1939 -64.8984 33.2761 160.9385 49.3507 147.5252 -84.8124 -97.9091 145.998 5.0117 -111.0812 -112.4601 -20.2979 109.2147 -5.5115 86.6507 -143.8367 159.116 -90.3551 21.0679 -93.6552 16.8736 128.2967 32.5934 -79.9706 165.069 132.085 19.5211 -95.4394 83.3568 -155.1335 -27.8592 -21.9363 99.5734 -133.1523 -20.689 99.3364 -158.1419 -38.1166 82.8622 -157.1124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00056 0.00038 0.00064 0.00109 0.00152 0.00203 0.00213 0.00279 0.00311 0.00391 0.00416 0.00504 0.00517 0.00535 0.00587 0.00706 0.00737 0.00817 0.00868 0.00942 0.01040 0.01097 0.01174 0.01212 0.01251 0.01319 0.01335 0.01364 0.01476 0.01566 0.01641 0.01760 0.01802 0.01874 0.01895 0.01921 0.02009 0.02076 0.02189 0.02289 0.02575 0.02683 0.02947 0.03209 0.03387 0.03795 0.04203 0.04396 0.04756 0.05506 0.05594 0.06435 0.06486 0.06775 0.07014 0.07335 0.09157 0.09422 0.09956 0.14185 0.16252 0.18921 0.20539 0.25436 0.27613 0.29314 0.33755 0.36530 0.36770 0.39201 0.40707 0.41672 0.42157 0.43986 0.44428 0.45147 0.45882 0.46074 0.47216 0.49748 0.50435 0.50916 0.52336 0.52415 0.52616 0.52737 0.52771 Angle between quadratic step and forces= 76.95 degrees. 1 2 3 0.02220067 0.00029573 0.00000007 0.00021626 0.00004221 0.00004221 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65681 2.63184 2.67266 2.82903 1.95332 1.92332 2.83504 2.95503 1.85066 3.46819 1.83143 1.83405 1.88111 1.82586 3.20638 1.86899 1.82582 3.23790 1.86345 3.31378 1.84890 3.26612 1.85075 3.33311 3.45391 1.87336 1.82356 1.82441 1.86681 3.35186 1.85864 1.82370 1.94588 1.90152 1.88345 1.92495 1.88218 1.92551 2.00464 2.00726 1.91132 1.76632 1.97216 1.85900 1.85694 1.89645 1.84868 1.70579 1.83104 1.86491 1.82480 1.73141 1.85152 1.82178 1.72689 1.71434 1.59557 1.96201 2.10805 1.70275 2.18823 1.86538 2.07221 1.68142 1.91823 1.85090 2.00170 1.90368 1.91933 1.94028 1.83754 3.14113 3.08259 2.98190 2.95017 3.03255 3.13540 3.01657 3.01369 3.00222 3.06208 3.11380 3.17687 3.25848 3.14316 3.07057 3.15528 3.32428 3.03178 3.01314 3.12842 3.00345 -1.03732 0.89920 -3.14156 -1.20412 1.03830 0.30445 2.28025 2.57661 -1.73077 1.59708 -0.39161 -0.69773 -2.68642 0.21969 -1.64509 -1.81448 2.60392 -1.13269 0.58078 2.80891 0.86133 2.57480 -1.48025 -1.70884 2.54815 0.08747 -1.93873 -1.96280 -0.35426 1.90616 -0.09619 1.51234 -2.51042 2.77710 -1.57699 0.36770 -1.63459 0.29450 2.23920 0.56886 -1.39575 2.88100 2.30532 0.34071 -1.66573 1.45485 -2.70759 -0.48623 -0.38286 1.73788 -2.32395 -0.36109 1.73375 -2.76010 -0.66526 1.44622 -2.74213 0.00009 0.00006 0.00002 0.00009 0.00006 0.00012 0.00002 0.00008 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00001 -0.00007 0.00003 0.00006 -0.00000 0.00002 -0.00004 0.00009 -0.00000 -0.00008 0.00012 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00008 0.00000 0.00001 0.00002 -0.00007 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00007 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00008 0.00006 0.00006 -0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00008 -0.00001 -0.00004 0.00001 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00000 0.00003 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00006 0.00003 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00006 -0.00015 0.00045 0.00039 -0.00034 -0.00049 0.00319 0.00010 -0.00033 -0.00000 0.00016 -0.00011 -0.00004 0.00114 0.00011 -0.00000 -0.00013 0.00008 0.00295 -0.00010 -0.00010 -0.00022 0.00818 0.00340 -0.00014 0.00003 -0.00004 -0.00066 0.00266 -0.00027 0.00003 -0.00016 0.00003 0.00028 0.00073 0.00030 -0.00121 0.00064 -0.00329 -0.00065 0.00104 0.00323 -0.00006 -0.00086 0.00080 -0.00017 -0.00125 -0.00056 -0.00553 0.00039 -0.00656 -0.00013 -0.00015 -0.01553 -0.00671 -0.01050 -0.00162 -0.00201 0.00828 0.00738 -0.00019 -0.00611 0.00681 -0.01544 -0.00046 -0.00088 0.02262 -0.00068 -0.01817 -0.00031 0.00203 -0.00513 0.00448 -0.00040 -0.00265 0.00460 -0.00444 0.00315 0.00409 0.01035 -0.00109 0.00351 0.00085 -0.00023 0.00093 -0.00191 -0.00113 -0.00072 -0.00175 -0.00237 -0.01345 -0.01695 -0.01359 -0.01708 -0.01394 -0.01744 0.01006 0.01140 0.00612 0.00746 -0.01001 -0.01017 -0.00619 -0.00635 -0.00026 0.00173 -0.00447 -0.00248 -0.01282 -0.00804 -0.01217 -0.01293 -0.00814 -0.01227 0.03233 0.04413 0.03023 0.04203 0.01344 0.00558 0.01814 0.01198 0.00412 0.01668 -0.00352 -0.00101 0.02412 -0.00480 -0.00229 0.02284 0.01341 0.01547 0.00479 -0.00399 -0.00193 -0.01261 -0.00195 -0.00629 0.00878 0.00130 -0.00303 0.01204 -0.03164 -0.05604 -0.00254 -0.02694 -0.01862 -0.04303 0.00022 -0.00006 -0.00015 0.00045 0.00040 -0.00033 -0.00048 0.00319 0.00008 -0.00036 -0.00000 0.00016 -0.00011 -0.00004 0.00114 0.00011 -0.00000 -0.00013 0.00007 0.00295 -0.00010 -0.00010 -0.00019 0.00816 0.00343 -0.00013 0.00003 -0.00004 -0.00067 0.00265 -0.00028 0.00003 -0.00016 0.00003 0.00028 0.00073 0.00030 -0.00121 0.00062 -0.00327 -0.00066 0.00107 0.00322 -0.00007 -0.00089 0.00081 -0.00017 -0.00123 -0.00057 -0.00559 0.00041 -0.00661 -0.00013 -0.00023 -0.01558 -0.00669 -0.01053 -0.00160 -0.00197 0.00828 0.00735 -0.00026 -0.00621 0.00692 -0.01560 -0.00048 -0.00111 0.02268 -0.00080 -0.01820 -0.00037 0.00201 -0.00511 0.00447 -0.00038 -0.00270 0.00456 -0.00443 0.00316 0.00403 0.01031 -0.00109 0.00352 0.00088 -0.00018 0.00094 -0.00186 -0.00117 -0.00069 -0.00179 -0.00241 -0.01345 -0.01695 -0.01358 -0.01709 -0.01394 -0.01744 0.01003 0.01139 0.00611 0.00747 -0.01002 -0.01018 -0.00619 -0.00635 -0.00024 0.00174 -0.00447 -0.00249 -0.01282 -0.00802 -0.01219 -0.01293 -0.00813 -0.01230 0.03237 0.04411 0.03025 0.04200 0.01344 0.00557 0.01813 0.01198 0.00411 0.01667 -0.00347 -0.00100 0.02405 -0.00477 -0.00231 0.02274 0.01340 0.01550 0.00474 -0.00400 -0.00191 -0.01267 -0.00189 -0.00631 0.00882 0.00131 -0.00311 0.01201 -0.03153 -0.05592 -0.00257 -0.02696 -0.01873 -0.04312 2.65703 2.63178 2.67251 2.82948 1.95371 1.92299 2.83456 2.95822 1.85074 3.46783 1.83143 1.83421 1.88100 1.82583 3.20752 1.86911 1.82582 3.23777 1.86352 3.31672 1.84880 3.26602 1.85056 3.34128 3.45734 1.87322 1.82359 1.82438 1.86614 3.35451 1.85836 1.82373 1.94572 1.90154 1.88373 1.92568 1.88248 1.92430 2.00526 2.00399 1.91066 1.76739 1.97538 1.85893 1.85605 1.89726 1.84851 1.70456 1.83046 1.85932 1.82521 1.72480 1.85139 1.82155 1.71132 1.70764 1.58505 1.96041 2.10608 1.71103 2.19559 1.86512 2.06600 1.68834 1.90263 1.85042 2.00059 1.92636 1.91853 1.92208 1.83716 3.14314 3.07749 2.98637 2.94979 3.02985 3.13996 3.01214 3.01685 3.00625 3.07239 3.11271 3.18039 3.25936 3.14297 3.07151 3.15343 3.32312 3.03109 3.01136 3.12601 2.99000 -1.05427 0.88562 3.12454 -1.21806 1.02086 0.31448 2.29164 2.58272 -1.72331 1.58706 -0.40178 -0.70393 -2.69277 0.21945 -1.64335 -1.81895 2.60144 -1.14551 0.57276 2.79672 0.84841 2.56667 -1.49255 -1.67647 2.59226 0.11772 -1.89673 -1.94936 -0.34870 1.92428 -0.08421 1.51645 -2.49375 2.77363 -1.57799 0.39175 -1.63937 0.29219 2.26194 0.58226 -1.38025 2.88573 2.30132 0.33880 -1.67840 1.45296 -2.71390 -0.47742 -0.38156 1.73477 -2.31193 -0.39262 1.67782 -2.76267 -0.69222 1.42749 -2.78524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000035 0.100648 0.022216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.119770e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1084.8135223649 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0330972254 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405926 0.000000 1.392708 2.313208 0.000000 1.414310 2.295272 2.303497 0.000000 1.497056 2.347886 2.336318 2.390025 0.000000 2.147224 3.277684 2.578993 2.759817 1.033650 0.000000 2.136648 2.637007 3.255035 2.686430 1.017776 1.675413 0.000000 4.923867 5.558455 6.036348 4.138061 4.462615 4.422124 3.810523 0.000000 2.846599 1.997104 4.111153 2.924838 3.320479 4.260025 2.939113 4.753916 0.000000 3.032688 4.151335 3.531818 1.887394 3.425071 3.229526 3.626474 3.486190 4.505488 0.000000 3.446151 3.579033 4.717417 3.616309 2.580079 3.100563 1.563734 3.166479 2.912564 4.347901 0.000000 3.369707 3.197316 4.736040 3.425781 2.919710 3.634202 2.010225 3.391906 2.064176 4.404740 0.995438 0.000000 3.458547 4.714916 3.514050 3.788829 2.533652 1.500237 3.021643 4.777897 5.686601 3.542403 4.194228 4.871561 0.000000 3.845703 5.116165 4.106921 3.840167 2.969093 2.016553 3.211225 4.061488 5.798835 3.181028 4.105949 4.802872 0.989030 0.000000 4.110336 4.083860 5.315056 4.482449 3.103646 3.626351 2.135263 3.900278 3.420796 5.280245 0.966205 1.572005 4.676293 4.669417 0.000000 3.556616 4.897268 3.271815 3.831084 2.994286 2.027731 3.669408 5.360167 6.077760 3.477077 4.959647 5.534001 0.966182 1.560754 5.505996 0.000000 3.584673 2.918442 4.922509 3.462280 3.815801 4.684650 3.204410 4.323043 0.969151 4.766444 2.680697 1.696743 6.040007 6.021943 3.152394 6.525713 0.000000 3.784122 3.335263 5.100428 3.278568 4.174279 4.930919 3.610906 3.927797 1.550307 4.344791 3.109792 2.195766 6.179535 6.041255 3.752611 6.602300 0.986096 0.000000 4.985949 5.647637 6.078225 4.449400 4.237265 4.120824 3.522091 0.979325 4.961541 3.915136 2.806957 3.295577 4.392469 3.691147 3.395003 5.102462 4.551752 4.358605 0.000000 4.354348 4.881463 5.530470 4.013800 3.535889 3.594573 2.704190 1.548508 4.173896 3.905723 1.831456 2.381443 4.151563 3.640397 2.441754 4.917789 3.786551 3.759019 0.978395 0.000000 3.975610 5.094581 4.440691 2.838413 4.200286 3.869121 4.307768 3.315748 5.288189 0.970536 4.850898 4.976577 3.887028 3.312091 5.777504 3.823530 5.426742 4.919562 3.809370 4.040708 0.000000 4.140145 5.342159 4.613677 3.240227 4.015557 3.505412 4.077288 3.033157 5.568653 1.540536 4.600169 4.917025 3.266644 2.536060 5.463304 3.321698 5.662696 5.266296 3.312966 3.623014 0.979373 0.000000 4.787484 5.971478 5.317423 4.316604 4.058330 3.341211 3.955223 2.982689 6.160335 3.112517 4.302522 4.945172 2.697172 1.713423 4.952330 3.133579 6.151463 5.962935 2.710755 3.110267 2.792041 1.827731 0.000000 4.762406 5.785825 5.529494 4.262756 3.968912 3.450466 3.621648 2.118413 5.677426 3.271864 3.629504 4.267949 3.177492 2.283407 4.267055 3.779929 5.536267 5.351422 1.728357 2.209402 3.020134 2.190924 0.991338 0.000000 5.735127 6.928762 6.201368 5.265218 4.957146 4.185307 4.840898 3.526605 7.091264 3.947156 5.091811 5.780397 3.326668 2.357840 5.665187 3.714043 7.036415 6.831790 3.199521 3.756415 3.477180 2.512773 0.964988 1.571449 0.000000 5.037540 5.621095 6.063764 3.854124 5.116838 5.168907 4.669232 1.835287 4.776456 3.013170 4.300390 4.162422 5.606579 4.935419 5.172177 5.932358 4.423335 3.684365 2.802138 3.162096 2.741381 3.005527 3.902497 3.370467 4.482666 0.000000 5.955308 6.548897 6.924568 4.719856 6.055793 6.051515 5.618607 2.450243 5.664248 3.692805 5.201482 5.068427 6.365080 5.623916 6.040210 6.650632 5.268075 4.472339 3.403715 3.926635 3.228715 3.508033 4.404543 3.920205 4.829271 0.965438 0.000000 4.573743 5.353526 5.442192 3.331332 4.723317 4.653157 4.456003 2.178180 4.865812 2.141313 4.420638 4.376334 4.967087 4.302724 5.345904 5.176138 4.701945 4.020397 3.012739 3.354698 1.763808 2.136447 3.359516 3.055022 3.989422 0.987874 1.560544 0.000000 4.653993 4.532785 5.822725 3.643285 5.214149 5.757345 4.757613 3.774333 3.133361 4.087134 4.331694 3.605253 6.765445 6.438005 5.110894 7.066423 2.739606 1.753575 4.530426 4.286957 4.415752 4.961467 6.001197 5.440454 6.789727 2.755222 3.298545 3.201352 0.000000 4.659241 4.816981 5.809071 3.525649 5.059216 5.444478 4.587110 2.954850 3.606129 3.535943 4.155366 3.618119 6.283201 5.838501 4.998906 6.596938 3.207346 2.284827 3.799917 3.725691 3.699551 4.190848 5.213341 4.649861 5.949152 1.773727 2.347067 2.295024 0.983549 0.000000 5.577682 5.361555 6.768818 4.605154 6.076118 6.632762 5.538860 4.205777 3.773765 4.976049 4.910752 4.151802 7.630756 7.259996 5.603034 7.971436 3.218293 2.286624 4.977783 4.791206 5.212767 5.734434 6.699864 6.066905 7.432324 3.187838 3.529272 3.819766 0.965059 1.548901 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0507,-.2941,-.4562;2.4823,-1.5781,-.0797;3.0311,.3825,-1.1779;.87,-.4136,-1.2256;1.7806,.4856,.793;1.579,1.4884,.6442;1.0745,.0843,1.4063;-2.6782,.2997,.7806;.9798,-2.7284,.5589;-.4129,.8396,-1.8137;-.0336,-.6012,2.271;-.0379,-1.5196,1.887;1.2856,2.9493,.4695;.3037,3.0281,.3808;.2155,-.6931,3.2;1.6523,3.2393,-.3761;.1532,-2.959,1.0092;-.5319,-2.9545,.3;-2.3732,.7847,1.5749;-1.5808,.2943,1.8732;-1.2256,1.3297,-2.0164;-1.2867,2.0032,-1.3079;-1.403,2.9443,.2546;-1.7883,2.2219,.8135;-1.9477,3.7283,.3953;-2.9674,-.4496,-.8696;-3.8497,-.3916,-1.2574;-2.4038,.1834,-1.3771;-1.757,-2.9233,-.9542;-2.2329,-2.0626,-.9376;-2.4349,-3.5918,-.796; 0.4703737 0.4370037 0.3231192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04271148983 -1013.04271149 1 1.009741896545e+03 -4.570677892715e+03 1.463099981445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.49D+01 9.58D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.84D+00 1.35D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.39D-02 1.64D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 9.21D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D-07 3.05D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.64D-10 1.24D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.01D-13 2.54D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.98D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.522 0.648 121.165 -0.685 -1.376 112.033 110.214 0.316 112.708 -0.498 -1.718 104.946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10522.200S Fri Sep 30 00:53:37 2022 -24.65461 -24.65367 -24.65076 -19.16778 -19.14064 -19.13820 -19.13199 -19.13135 -19.12383 -19.12180 -19.12145 -19.11597 -6.87312 -1.21091 -1.16727 -1.16564 -1.06818 -1.03168 -1.03090 -1.02366 -1.01757 -1.01166 -1.00757 -1.00048 -0.99636 -0.59697 -0.58760 -0.55163 -0.54652 -0.54409 -0.54204 -0.53956 -0.53490 -0.53162 -0.52548 -0.52333 -0.50961 -0.50311 -0.44582 -0.44252 -0.43714 -0.42701 -0.42379 -0.41680 -0.40926 -0.40398 -0.39712 -0.39652 -0.39111 -0.38261 -0.38033 -0.37460 -0.36757 -0.34304 -0.33697 -0.33248 -0.33163 -0.32347 -0.32248 -0.32175 -0.31866 -0.00466 0.02057 0.02426 0.03002 0.05710 0.05800 0.06883 0.07580 0.09547 0.09652 0.11130 0.11474 0.12136 0.12547 0.12903 0.13813 0.13937 0.15254 0.15752 0.16416 0.16697 0.17124 0.17739 0.18548 0.18735 0.19286 0.19579 0.20231 0.20453 0.20777 0.21539 0.22487 0.22836 0.23294 0.23871 0.24088 0.24724 0.25022 0.25316 0.26092 0.26605 0.26812 0.27428 0.28098 0.28131 0.28777 0.28873 0.29454 0.29869 0.30369 0.30453 0.30795 0.30848 0.31643 0.32541 0.32896 0.33754 0.35133 0.35475 0.36244 0.37425 0.39004 0.39536 0.41560 0.42893 0.43820 0.43991 0.46199 0.46738 0.47351 0.48374 0.50129 0.50514 0.51240 0.52142 0.54313 0.54618 0.55157 0.55414 0.56519 0.57812 0.58187 0.59220 0.59842 0.60860 0.61315 0.62188 0.63859 0.64960 0.66357 0.66803 0.68591 0.69068 0.70571 0.71650 0.77338 0.94066 0.94959 0.96068 0.97161 0.97951 0.99081 1.00107 1.00175 1.01213 1.01816 1.02346 1.04128 1.04267 1.05037 1.05749 1.06408 1.06835 1.07652 1.07978 1.08405 1.10007 1.10892 1.11292 1.12413 1.12779 1.14502 1.15573 1.15984 1.19213 1.23647 1.25249 1.25788 1.26887 1.27057 1.27990 1.29738 1.30547 1.31265 1.31632 1.32006 1.32705 1.34950 1.35528 1.35781 1.37241 1.37668 1.38430 1.38960 1.39301 1.41383 1.42097 1.43513 1.43901 1.44756 1.45981 1.46701 1.47347 1.49191 1.50522 1.51410 1.51892 1.52423 1.53726 1.54121 1.55710 1.56611 1.58779 1.59909 1.61063 1.63706 1.64973 1.65956 1.67254 1.69100 1.69713 1.70960 1.71814 1.76003 1.76371 1.78005 1.79691 1.82568 1.83088 1.86011 1.88508 1.97557 1.99631 2.01416 2.02584 2.03926 2.04723 2.05189 2.07404 2.11286 2.16041 2.19981 2.22888 2.27233 2.27711 2.28575 2.32062 2.33560 2.35108 2.36622 2.39210 2.40028 2.41196 2.44448 2.45257 2.48166 2.55671 2.57014 2.60357 2.63075 2.65059 2.70435 2.71234 2.71901 2.72423 2.72928 2.73072 2.77675 2.80077 2.82479 2.83843 2.85581 2.88285 2.90719 3.07908 3.08450 3.09347 3.09935 3.10088 3.10871 3.11064 3.13107 3.13590 3.14324 3.14936 3.15286 3.16249 3.18454 3.19522 3.21235 3.22664 3.26741 3.28835 3.30014 3.30707 3.31525 3.31802 3.34363 3.34586 3.37295 3.46028 3.60934 3.67203 3.69774 3.70706 3.71876 3.73486 3.73917 3.75534 3.77290 3.79680 3.79816 3.80902 3.81679 3.83244 3.83375 3.88063 3.89089 3.90900 3.92134 3.92827 3.93129 3.93387 3.94189 3.94369 3.95501 3.95847 3.97325 4.08298 4.24074 4.25460 4.39008 4.64611 4.65505 4.99449 4.99583 5.02133 5.02842 5.02979 5.06120 5.06973 5.07715 5.10207 5.36275 5.38325 5.41416 5.42107 5.43412 5.45806 5.47923 5.49823 5.53926 5.64920 5.65561 5.66056 5.66673 5.68310 5.68765 5.69945 5.74217 5.78342 6.31939 6.32519 6.34775 6.39733 6.42530 6.44770 6.48908 6.61346 6.65996 14.55202 49.87660 49.89072 49.90066 49.91646 49.92885 49.93089 49.94129 49.95543 49.97359 66.82500 66.83793 66.84925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.951988 -0.415739 -0.406424 -0.410932 -0.902972 0.598648 0.570880 0.374168 0.307784 0.317620 -0.804679 0.455012 -0.748919 0.447830 0.346363 0.322111 -0.731873 0.424493 -0.756681 0.393927 -0.704386 0.379143 -0.774228 0.416073 0.356994 -0.751174 0.339026 0.415511 -0.758715 0.419996 0.329158 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.951988 -0.415739 -0.406424 -0.410932 0.266556 -0.003304 0.021022 0.000404 0.011414 -0.007624 -0.001161 0.003363 -0.009562 0.00000 -3.05239379e+00 1.81127834e+00 1.43728030e+00 1.16522291e+02 6.48348375e-01 1.21165210e+02 -6.84709476e-01 -1.37559532e+00 1.12033303e+02 -14.3277 -10.3337 -0.0012 -0.0011 -0.0006 5.0276 11.3329 29.3038 36.6792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1960 29.2079 36.6152 41.3221 56.4238 57.7686 61.9580 73.5559 86.7531 90.0512 102.7943 114.8732 143.6389 170.5221 176.5833 190.7343 200.0149 206.8839 214.6814 227.4561 231.2507 239.4177 252.4808 254.2457 280.2659 287.6713 302.5986 338.8217 350.5202 381.4071 392.5967 408.6118 416.4810 434.9577 464.2332 478.6663 488.9605 499.2262 505.5872 512.7007 530.5039 540.9525 542.5058 582.3665 612.3408 660.4155 678.2076 710.7469 741.6685 784.6841 795.6921 829.3615 916.9316 919.3625 947.1177 967.7628 989.7028 1036.1895 1122.2678 1330.7754 1599.2476 1602.5467 1612.9592 1620.3575 1626.8288 1633.8574 1635.0880 1650.9365 1740.1596 2459.0362 2774.6433 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0427115 7.764E-9 4.272E-5 0.2347881 0.2598405 -1012.782871 -1012.7819268 -1012.8621936 3.380641,-10.1366203,6.7559794,5.3451794,1.8865581,2.4561771 C01 [X(B1F3H18O9)] -2.3262043 2.9637626 0.6844682 2.3204483 -0.0171087 0.0421529 -0.096 2.3674993 -0.0073614 -0.006431 -0.0486192 2.343045 -1.3342294 -0.0754175 0.049999 -0.0674475 -0.6745734 -0.0355581 0.0539824 -0.0404144 -0.6258628 -0.6646594 -0.2175612 -0.0782058 -0.1789089 -1.1931727 -0.1870426 -0.062796 -0.1678067 -0.6445194 -0.7361228 0.0580656 0.2281101 0.0620773 -0.6248502 -0.1011843 0.2096898 -0.078188 -1.3310305 -1.5435307 -0.0226503 -0.2340706 -0.0550558 -1.4827671 0.1291391 -0.2250699 0.1383693 -0.8761849 1.7765727 0.0603975 0.1092769 0.0927578 0.3233124 0.0211424 0.0886594 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7982,-1.7005,-1.1023;2.1889,-1.6125,-1.2887;.3065,-2.939,-1.5072;.5027,-1.4778,.2627;.1524,-.6506,-1.952;-.879,-.7016,-1.9966;.437,.3046,-1.7461;-.8243,2.32,1.2317;2.9874,-.0531,-.3299;-1.1074,-1.1545,1.1928;.9236,1.735,-1.343;1.7487,1.5208,-.8289;-2.3758,-.7447,-2.0893;-2.7171,-.1633,-1.3656;1.2021,2.2664,-2.1004;-2.6732,-1.6383,-1.8738;3.0555,.8485,.0191;2.7777,.777,.9625;-1.1014,2.6712,.3605;-.387,2.4022,-.2515;-1.8139,-.8008,1.7565;-2.3775,-.2839,1.1447;-3.0953,.8845,-.0637;-2.4281,1.6097,.0439;-3.9669,1.2932,.0042;-.4067,1.3421,2.7276;-.7429,1.6365,3.5833;-.9353,.5431,2.4866;2.2606,.6578,2.6339;1.3167,.9228,2.7132;2.7462,1.2759,3.1938; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7982,-1.7005,-1.1023;2.1889,-1.6125,-1.2887;.3065,-2.939,-1.5072;.5027,-1.4778,.2627;.1524,-.6506,-1.952;-.879,-.7016,-1.9966;.437,.3046,-1.7461;-.8243,2.32,1.2317;2.9874,-.0531,-.3299;-1.1074,-1.1545,1.1928;.9236,1.735,-1.343;1.7487,1.5208,-.8289;-2.3758,-.7447,-2.0893;-2.7171,-.1633,-1.3656;1.2021,2.2664,-2.1004;-2.6732,-1.6383,-1.8738;3.0555,.8485,.0191;2.7777,.777,.9625;-1.1014,2.6712,.3605;-.387,2.4022,-.2515;-1.8139,-.8008,1.7565;-2.3775,-.2839,1.1447;-3.0953,.8845,-.0637;-2.4281,1.6097,.0439;-3.9669,1.2932,.0042;-.4067,1.3421,2.7276;-.7429,1.6365,3.5833;-.9353,.5431,2.4866;2.2606,.6578,2.6339;1.3167,.9228,2.7132;2.7462,1.2759,3.1938; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF73 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1084.8135223649 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0330972254 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405926 0.000000 1.392708 2.313208 0.000000 1.414310 2.295272 2.303497 0.000000 1.497056 2.347886 2.336318 2.390025 0.000000 2.147224 3.277684 2.578993 2.759817 1.033650 0.000000 2.136648 2.637007 3.255035 2.686430 1.017776 1.675413 0.000000 4.923867 5.558455 6.036348 4.138061 4.462615 4.422124 3.810523 0.000000 2.846599 1.997104 4.111153 2.924838 3.320479 4.260025 2.939113 4.753916 0.000000 3.032688 4.151335 3.531818 1.887394 3.425071 3.229526 3.626474 3.486190 4.505488 0.000000 3.446151 3.579033 4.717417 3.616309 2.580079 3.100563 1.563734 3.166479 2.912564 4.347901 0.000000 3.369707 3.197316 4.736040 3.425781 2.919710 3.634202 2.010225 3.391906 2.064176 4.404740 0.995438 0.000000 3.458547 4.714916 3.514050 3.788829 2.533652 1.500237 3.021643 4.777897 5.686601 3.542403 4.194228 4.871561 0.000000 3.845703 5.116165 4.106921 3.840167 2.969093 2.016553 3.211225 4.061488 5.798835 3.181028 4.105949 4.802872 0.989030 0.000000 4.110336 4.083860 5.315056 4.482449 3.103646 3.626351 2.135263 3.900278 3.420796 5.280245 0.966205 1.572005 4.676293 4.669417 0.000000 3.556616 4.897268 3.271815 3.831084 2.994286 2.027731 3.669408 5.360167 6.077760 3.477077 4.959647 5.534001 0.966182 1.560754 5.505996 0.000000 3.584673 2.918442 4.922509 3.462280 3.815801 4.684650 3.204410 4.323043 0.969151 4.766444 2.680697 1.696743 6.040007 6.021943 3.152394 6.525713 0.000000 3.784122 3.335263 5.100428 3.278568 4.174279 4.930919 3.610906 3.927797 1.550307 4.344791 3.109792 2.195766 6.179535 6.041255 3.752611 6.602300 0.986096 0.000000 4.985949 5.647637 6.078225 4.449400 4.237265 4.120824 3.522091 0.979325 4.961541 3.915136 2.806957 3.295577 4.392469 3.691147 3.395003 5.102462 4.551752 4.358605 0.000000 4.354348 4.881463 5.530470 4.013800 3.535889 3.594573 2.704190 1.548508 4.173896 3.905723 1.831456 2.381443 4.151563 3.640397 2.441754 4.917789 3.786551 3.759019 0.978395 0.000000 3.975610 5.094581 4.440691 2.838413 4.200286 3.869121 4.307768 3.315748 5.288189 0.970536 4.850898 4.976577 3.887028 3.312091 5.777504 3.823530 5.426742 4.919562 3.809370 4.040708 0.000000 4.140145 5.342159 4.613677 3.240227 4.015557 3.505412 4.077288 3.033157 5.568653 1.540536 4.600169 4.917025 3.266644 2.536060 5.463304 3.321698 5.662696 5.266296 3.312966 3.623014 0.979373 0.000000 4.787484 5.971478 5.317423 4.316604 4.058330 3.341211 3.955223 2.982689 6.160335 3.112517 4.302522 4.945172 2.697172 1.713423 4.952330 3.133579 6.151463 5.962935 2.710755 3.110267 2.792041 1.827731 0.000000 4.762406 5.785825 5.529494 4.262756 3.968912 3.450466 3.621648 2.118413 5.677426 3.271864 3.629504 4.267949 3.177492 2.283407 4.267055 3.779929 5.536267 5.351422 1.728357 2.209402 3.020134 2.190924 0.991338 0.000000 5.735127 6.928762 6.201368 5.265218 4.957146 4.185307 4.840898 3.526605 7.091264 3.947156 5.091811 5.780397 3.326668 2.357840 5.665187 3.714043 7.036415 6.831790 3.199521 3.756415 3.477180 2.512773 0.964988 1.571449 0.000000 5.037540 5.621095 6.063764 3.854124 5.116838 5.168907 4.669232 1.835287 4.776456 3.013170 4.300390 4.162422 5.606579 4.935419 5.172177 5.932358 4.423335 3.684365 2.802138 3.162096 2.741381 3.005527 3.902497 3.370467 4.482666 0.000000 5.955308 6.548897 6.924568 4.719856 6.055793 6.051515 5.618607 2.450243 5.664248 3.692805 5.201482 5.068427 6.365080 5.623916 6.040210 6.650632 5.268075 4.472339 3.403715 3.926635 3.228715 3.508033 4.404543 3.920205 4.829271 0.965438 0.000000 4.573743 5.353526 5.442192 3.331332 4.723317 4.653157 4.456003 2.178180 4.865812 2.141313 4.420638 4.376334 4.967087 4.302724 5.345904 5.176138 4.701945 4.020397 3.012739 3.354698 1.763808 2.136447 3.359516 3.055022 3.989422 0.987874 1.560544 0.000000 4.653993 4.532785 5.822725 3.643285 5.214149 5.757345 4.757613 3.774333 3.133361 4.087134 4.331694 3.605253 6.765445 6.438005 5.110894 7.066423 2.739606 1.753575 4.530426 4.286957 4.415752 4.961467 6.001197 5.440454 6.789727 2.755222 3.298545 3.201352 0.000000 4.659241 4.816981 5.809071 3.525649 5.059216 5.444478 4.587110 2.954850 3.606129 3.535943 4.155366 3.618119 6.283201 5.838501 4.998906 6.596938 3.207346 2.284827 3.799917 3.725691 3.699551 4.190848 5.213341 4.649861 5.949152 1.773727 2.347067 2.295024 0.983549 0.000000 5.577682 5.361555 6.768818 4.605154 6.076118 6.632762 5.538860 4.205777 3.773765 4.976049 4.910752 4.151802 7.630756 7.259996 5.603034 7.971436 3.218293 2.286624 4.977783 4.791206 5.212767 5.734434 6.699864 6.066905 7.432324 3.187838 3.529272 3.819766 0.965059 1.548901 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0507,-.2941,-.4562;2.4823,-1.5781,-.0797;3.0311,.3825,-1.1779;.87,-.4136,-1.2256;1.7806,.4856,.793;1.579,1.4884,.6442;1.0745,.0843,1.4063;-2.6782,.2997,.7806;.9798,-2.7284,.5589;-.4129,.8396,-1.8137;-.0336,-.6012,2.271;-.0379,-1.5196,1.887;1.2856,2.9493,.4695;.3037,3.0281,.3808;.2155,-.6931,3.2;1.6523,3.2393,-.3761;.1532,-2.959,1.0092;-.5319,-2.9545,.3;-2.3732,.7847,1.5749;-1.5808,.2943,1.8732;-1.2256,1.3297,-2.0164;-1.2867,2.0032,-1.3079;-1.403,2.9443,.2546;-1.7883,2.2219,.8135;-1.9477,3.7283,.3953;-2.9674,-.4496,-.8696;-3.8497,-.3916,-1.2574;-2.4038,.1834,-1.3771;-1.757,-2.9233,-.9542;-2.2329,-2.0626,-.9376;-2.4349,-3.5918,-.796; 0.4703737 0.4370037 0.3231192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04271148986 -1013.04271148983 0.000000000026 -1013.04271149 2 1.009741860749e+03 -4.570677833671e+03 1.463099958197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT208.700S Fri Sep 30 00:54:04 2022 -24.65461 -24.65367 -24.65076 -19.16777 -19.14064 -19.13820 -19.13199 -19.13134 -19.12383 -19.12180 -19.12145 -19.11597 -6.87312 -1.21091 -1.16727 -1.16564 -1.06818 -1.03168 -1.03090 -1.02366 -1.01757 -1.01166 -1.00757 -1.00048 -0.99636 -0.59697 -0.58760 -0.55163 -0.54652 -0.54409 -0.54204 -0.53956 -0.53490 -0.53162 -0.52548 -0.52333 -0.50961 -0.50311 -0.44582 -0.44252 -0.43714 -0.42700 -0.42379 -0.41680 -0.40926 -0.40398 -0.39712 -0.39652 -0.39111 -0.38261 -0.38033 -0.37460 -0.36757 -0.34304 -0.33697 -0.33248 -0.33163 -0.32347 -0.32248 -0.32175 -0.31866 -0.00466 0.02057 0.02426 0.03002 0.05710 0.05800 0.06883 0.07580 0.09547 0.09652 0.11130 0.11474 0.12136 0.12547 0.12903 0.13813 0.13937 0.15254 0.15752 0.16416 0.16697 0.17124 0.17739 0.18548 0.18735 0.19286 0.19579 0.20231 0.20453 0.20777 0.21539 0.22487 0.22836 0.23294 0.23871 0.24088 0.24724 0.25022 0.25316 0.26092 0.26605 0.26812 0.27428 0.28098 0.28131 0.28777 0.28873 0.29454 0.29869 0.30369 0.30453 0.30795 0.30848 0.31643 0.32541 0.32896 0.33754 0.35133 0.35475 0.36244 0.37425 0.39004 0.39536 0.41560 0.42893 0.43820 0.43991 0.46199 0.46738 0.47351 0.48374 0.50129 0.50514 0.51240 0.52142 0.54313 0.54618 0.55157 0.55414 0.56519 0.57812 0.58187 0.59220 0.59842 0.60860 0.61315 0.62188 0.63859 0.64960 0.66357 0.66803 0.68591 0.69068 0.70571 0.71650 0.77338 0.94066 0.94959 0.96068 0.97161 0.97951 0.99081 1.00107 1.00175 1.01213 1.01816 1.02346 1.04128 1.04267 1.05037 1.05749 1.06408 1.06835 1.07652 1.07978 1.08405 1.10007 1.10892 1.11292 1.12413 1.12779 1.14502 1.15573 1.15984 1.19213 1.23647 1.25249 1.25788 1.26887 1.27057 1.27990 1.29738 1.30547 1.31265 1.31632 1.32006 1.32705 1.34950 1.35528 1.35781 1.37241 1.37668 1.38430 1.38960 1.39301 1.41383 1.42097 1.43513 1.43901 1.44756 1.45981 1.46701 1.47347 1.49191 1.50522 1.51410 1.51892 1.52423 1.53726 1.54121 1.55710 1.56611 1.58779 1.59909 1.61063 1.63706 1.64973 1.65956 1.67254 1.69100 1.69713 1.70960 1.71814 1.76003 1.76371 1.78005 1.79691 1.82568 1.83088 1.86011 1.88508 1.97557 1.99631 2.01416 2.02584 2.03926 2.04723 2.05189 2.07404 2.11286 2.16041 2.19981 2.22888 2.27233 2.27711 2.28575 2.32062 2.33560 2.35108 2.36622 2.39210 2.40028 2.41196 2.44448 2.45257 2.48166 2.55671 2.57014 2.60357 2.63075 2.65059 2.70435 2.71234 2.71901 2.72423 2.72928 2.73072 2.77675 2.80077 2.82479 2.83843 2.85581 2.88285 2.90719 3.07908 3.08450 3.09347 3.09935 3.10088 3.10871 3.11064 3.13107 3.13590 3.14324 3.14936 3.15286 3.16249 3.18454 3.19522 3.21235 3.22664 3.26741 3.28835 3.30014 3.30707 3.31525 3.31802 3.34363 3.34586 3.37295 3.46028 3.60934 3.67203 3.69774 3.70706 3.71876 3.73486 3.73917 3.75534 3.77290 3.79680 3.79816 3.80902 3.81679 3.83244 3.83375 3.88063 3.89089 3.90900 3.92134 3.92827 3.93129 3.93387 3.94189 3.94369 3.95501 3.95847 3.97325 4.08298 4.24074 4.25460 4.39008 4.64611 4.65505 4.99449 4.99583 5.02133 5.02842 5.02979 5.06120 5.06973 5.07715 5.10207 5.36275 5.38325 5.41416 5.42107 5.43412 5.45806 5.47923 5.49823 5.53926 5.64920 5.65561 5.66056 5.66673 5.68310 5.68765 5.69945 5.74217 5.78342 6.31939 6.32519 6.34775 6.39733 6.42530 6.44770 6.48908 6.61346 6.65996 14.55202 49.87660 49.89072 49.90066 49.91646 49.92885 49.93089 49.94129 49.95543 49.97359 66.82500 66.83793 66.84925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.951986 -0.415739 -0.406423 -0.410931 -0.902971 0.598647 0.570880 0.374168 0.307784 0.317620 -0.804678 0.455011 -0.748919 0.447830 0.346362 0.322111 -0.731873 0.424493 -0.756682 0.393927 -0.704387 0.379143 -0.774227 0.416073 0.356993 -0.751173 0.339026 0.415510 -0.758716 0.419996 0.329158 -0.00000 -7.7584 4.6038 3.6532 9.7331 -82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765 -1.5839 7.3402 -5.7562 6.7430 10.8505 -2.3765 -120.1461 75.0349 56.7281 -52.8567 -11.5968 -28.9464 15.8465 -13.1587 -18.4514 -14.7517 -1663.2018 -1496.4902 -728.0944 91.1366 191.8988 10.8755 23.7424 26.0949 -13.4040 -431.8056 -475.2517 -487.0830 5.2507 -46.4727 12.2909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0427115 RMSD=7.139e-09 Dipole=-2.3262036,2.963762,0.6844678 Quadrupole=3.3806418,-10.136622,6.7559802,5.3451815,1.8865603,2.4561808 PG=C01 [X(B1F3H18O9)] 0 0.798186516 -1.7004523474 -1.102346866 0 2.1889252766 -1.6124587194 -1.2887050558 0 0.3065114181 -2.9390022999 -1.5071754852 0 0.5027433541 -1.4778246746 0.2627255771 0 0.1524072159 -0.6506134543 -1.9520439671 0 -0.8790231198 -0.701561516 -1.9966381565 0 0.4369667448 0.3046282795 -1.7461145279 0 -0.8243096621 2.3200063603 1.2317232977 0 2.9874215796 -0.0531084508 -0.3299268386 0 -1.1074221139 -1.1544505256 1.192807574 0 0.9235926549 1.7349979735 -1.3429985647 0 1.748662929 1.5208433917 -0.8289026275 0 -2.3757766756 -0.7446802394 -2.0892628632 0 -2.7171122404 -0.163311104 -1.3656059358 0 1.202100881 2.2663642207 -2.1003854993 0 -2.673192413 -1.6383471171 -1.8738305209 0 3.0554755467 0.8484555476 0.0190781341 0 2.7776539907 0.7769647359 0.9625237258 0 -1.1013830426 2.6711958487 0.3605322015 0 -0.3870041685 2.4021925404 -0.2514778566 0 -1.8138896365 -0.8008100561 1.7565297452 0 -2.3774711271 -0.2838681367 1.1447144567 0 -3.0953253573 0.8844643028 -0.0637076657 0 -2.4281422397 1.6097489506 0.0438984874 0 -3.9668567517 1.2931570805 0.0041558195 0 -0.4066597384 1.3420820733 2.7275544476 0 -0.7429316654 1.6365173708 3.583299277 0 -0.9353040383 0.5430973374 2.4866113704 0 2.260599841 0.6578283325 2.6338964606 0 1.3167288407 0.9227558198 2.7132029893 0 2.7461984721 1.2758952806 3.193830452 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7982,-1.7005,-1.1023;2.1889,-1.6125,-1.2887;.3065,-2.939,-1.5072;.5027,-1.4778,.2627;.1524,-.6506,-1.952;-.879,-.7016,-1.9966;.437,.3046,-1.7461;-.8243,2.32,1.2317;2.9874,-.0531,-.3299;-1.1074,-1.1545,1.1928;.9236,1.735,-1.343;1.7487,1.5208,-.8289;-2.3758,-.7447,-2.0893;-2.7171,-.1633,-1.3656;1.2021,2.2664,-2.1004;-2.6732,-1.6383,-1.8738;3.0555,.8485,.0191;2.7777,.777,.9625;-1.1014,2.6712,.3605;-.387,2.4022,-.2515;-1.8139,-.8008,1.7565;-2.3775,-.2839,1.1447;-3.0953,.8845,-.0637;-2.4281,1.6097,.0439;-3.9669,1.2932,.0042;-.4067,1.3421,2.7276;-.7429,1.6365,3.5833;-.9353,.5431,2.4866;2.2606,.6578,2.6339;1.3167,.9228,2.7132;2.7462,1.2759,3.1938; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF73 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1084.8135223649 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0330972254 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405926 0.000000 1.392708 2.313208 0.000000 1.414310 2.295272 2.303497 0.000000 1.497056 2.347886 2.336318 2.390025 0.000000 2.147224 3.277684 2.578993 2.759817 1.033650 0.000000 2.136648 2.637007 3.255035 2.686430 1.017776 1.675413 0.000000 4.923867 5.558455 6.036348 4.138061 4.462615 4.422124 3.810523 0.000000 2.846599 1.997104 4.111153 2.924838 3.320479 4.260025 2.939113 4.753916 0.000000 3.032688 4.151335 3.531818 1.887394 3.425071 3.229526 3.626474 3.486190 4.505488 0.000000 3.446151 3.579033 4.717417 3.616309 2.580079 3.100563 1.563734 3.166479 2.912564 4.347901 0.000000 3.369707 3.197316 4.736040 3.425781 2.919710 3.634202 2.010225 3.391906 2.064176 4.404740 0.995438 0.000000 3.458547 4.714916 3.514050 3.788829 2.533652 1.500237 3.021643 4.777897 5.686601 3.542403 4.194228 4.871561 0.000000 3.845703 5.116165 4.106921 3.840167 2.969093 2.016553 3.211225 4.061488 5.798835 3.181028 4.105949 4.802872 0.989030 0.000000 4.110336 4.083860 5.315056 4.482449 3.103646 3.626351 2.135263 3.900278 3.420796 5.280245 0.966205 1.572005 4.676293 4.669417 0.000000 3.556616 4.897268 3.271815 3.831084 2.994286 2.027731 3.669408 5.360167 6.077760 3.477077 4.959647 5.534001 0.966182 1.560754 5.505996 0.000000 3.584673 2.918442 4.922509 3.462280 3.815801 4.684650 3.204410 4.323043 0.969151 4.766444 2.680697 1.696743 6.040007 6.021943 3.152394 6.525713 0.000000 3.784122 3.335263 5.100428 3.278568 4.174279 4.930919 3.610906 3.927797 1.550307 4.344791 3.109792 2.195766 6.179535 6.041255 3.752611 6.602300 0.986096 0.000000 4.985949 5.647637 6.078225 4.449400 4.237265 4.120824 3.522091 0.979325 4.961541 3.915136 2.806957 3.295577 4.392469 3.691147 3.395003 5.102462 4.551752 4.358605 0.000000 4.354348 4.881463 5.530470 4.013800 3.535889 3.594573 2.704190 1.548508 4.173896 3.905723 1.831456 2.381443 4.151563 3.640397 2.441754 4.917789 3.786551 3.759019 0.978395 0.000000 3.975610 5.094581 4.440691 2.838413 4.200286 3.869121 4.307768 3.315748 5.288189 0.970536 4.850898 4.976577 3.887028 3.312091 5.777504 3.823530 5.426742 4.919562 3.809370 4.040708 0.000000 4.140145 5.342159 4.613677 3.240227 4.015557 3.505412 4.077288 3.033157 5.568653 1.540536 4.600169 4.917025 3.266644 2.536060 5.463304 3.321698 5.662696 5.266296 3.312966 3.623014 0.979373 0.000000 4.787484 5.971478 5.317423 4.316604 4.058330 3.341211 3.955223 2.982689 6.160335 3.112517 4.302522 4.945172 2.697172 1.713423 4.952330 3.133579 6.151463 5.962935 2.710755 3.110267 2.792041 1.827731 0.000000 4.762406 5.785825 5.529494 4.262756 3.968912 3.450466 3.621648 2.118413 5.677426 3.271864 3.629504 4.267949 3.177492 2.283407 4.267055 3.779929 5.536267 5.351422 1.728357 2.209402 3.020134 2.190924 0.991338 0.000000 5.735127 6.928762 6.201368 5.265218 4.957146 4.185307 4.840898 3.526605 7.091264 3.947156 5.091811 5.780397 3.326668 2.357840 5.665187 3.714043 7.036415 6.831790 3.199521 3.756415 3.477180 2.512773 0.964988 1.571449 0.000000 5.037540 5.621095 6.063764 3.854124 5.116838 5.168907 4.669232 1.835287 4.776456 3.013170 4.300390 4.162422 5.606579 4.935419 5.172177 5.932358 4.423335 3.684365 2.802138 3.162096 2.741381 3.005527 3.902497 3.370467 4.482666 0.000000 5.955308 6.548897 6.924568 4.719856 6.055793 6.051515 5.618607 2.450243 5.664248 3.692805 5.201482 5.068427 6.365080 5.623916 6.040210 6.650632 5.268075 4.472339 3.403715 3.926635 3.228715 3.508033 4.404543 3.920205 4.829271 0.965438 0.000000 4.573743 5.353526 5.442192 3.331332 4.723317 4.653157 4.456003 2.178180 4.865812 2.141313 4.420638 4.376334 4.967087 4.302724 5.345904 5.176138 4.701945 4.020397 3.012739 3.354698 1.763808 2.136447 3.359516 3.055022 3.989422 0.987874 1.560544 0.000000 4.653993 4.532785 5.822725 3.643285 5.214149 5.757345 4.757613 3.774333 3.133361 4.087134 4.331694 3.605253 6.765445 6.438005 5.110894 7.066423 2.739606 1.753575 4.530426 4.286957 4.415752 4.961467 6.001197 5.440454 6.789727 2.755222 3.298545 3.201352 0.000000 4.659241 4.816981 5.809071 3.525649 5.059216 5.444478 4.587110 2.954850 3.606129 3.535943 4.155366 3.618119 6.283201 5.838501 4.998906 6.596938 3.207346 2.284827 3.799917 3.725691 3.699551 4.190848 5.213341 4.649861 5.949152 1.773727 2.347067 2.295024 0.983549 0.000000 5.577682 5.361555 6.768818 4.605154 6.076118 6.632762 5.538860 4.205777 3.773765 4.976049 4.910752 4.151802 7.630756 7.259996 5.603034 7.971436 3.218293 2.286624 4.977783 4.791206 5.212767 5.734434 6.699864 6.066905 7.432324 3.187838 3.529272 3.819766 0.965059 1.548901 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0507,-.2941,-.4562;2.4823,-1.5781,-.0797;3.0311,.3825,-1.1779;.87,-.4136,-1.2256;1.7806,.4856,.793;1.579,1.4884,.6442;1.0745,.0843,1.4063;-2.6782,.2997,.7806;.9798,-2.7284,.5589;-.4129,.8396,-1.8137;-.0336,-.6012,2.271;-.0379,-1.5196,1.887;1.2856,2.9493,.4695;.3037,3.0281,.3808;.2155,-.6931,3.2;1.6523,3.2393,-.3761;.1532,-2.959,1.0092;-.5319,-2.9545,.3;-2.3732,.7847,1.5749;-1.5808,.2943,1.8732;-1.2256,1.3297,-2.0164;-1.2867,2.0032,-1.3079;-1.403,2.9443,.2546;-1.7883,2.2219,.8135;-1.9477,3.7283,.3953;-2.9674,-.4496,-.8696;-3.8497,-.3916,-1.2574;-2.4038,.1834,-1.3771;-1.757,-2.9233,-.9542;-2.2329,-2.0626,-.9376;-2.4349,-3.5918,-.796; 0.4703737 0.4370037 0.3231192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04271148986 -1013.04271148981 0.000000000044 -1013.04271149 2 1.009741860749e+03 -4.570677833671e+03 1.463099958197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7705 159.56 0.0143 0.000 60 62 -0.11112 61 62 0.66750 61 64 -0.13057 -1012.75715211 2 Singlet-A 7.8162 158.63 0.0544 0.000 58 62 -0.11478 59 62 0.22852 60 62 0.61757 61 62 0.12617 3 Singlet-A 7.8613 157.72 0.0702 0.000 59 62 0.61480 59 63 -0.16692 60 62 -0.22698 60 63 0.11986 4 Singlet-A 7.8750 157.44 0.0288 0.000 58 62 0.65602 58 63 -0.17810 60 62 0.10268 5 Singlet-A 8.0905 153.25 0.0507 0.000 55 62 -0.10532 56 62 0.48536 56 63 0.10757 56 64 -0.11255 57 62 0.44198 6 Singlet-A 8.1147 152.79 0.0817 0.000 56 62 -0.44563 57 62 0.48407 57 63 -0.12840 7 Singlet-A 8.2026 151.15 0.1050 0.000 54 63 -0.10479 55 62 0.65720 55 63 0.14364 8 Singlet-A 8.3655 148.21 0.0545 0.000 54 62 0.66158 54 65 0.12070 55 63 -0.14992 9 Singlet-A 8.6094 144.01 0.0114 0.000 59 62 -0.19115 59 63 -0.34482 59 65 -0.10287 60 63 0.24124 61 63 0.43653 10 Singlet-A 8.6521 143.30 0.0054 0.000 59 62 0.11370 59 63 0.23869 60 63 -0.38029 61 63 0.48230 11 Singlet-A 8.6806 142.83 0.0059 0.000 58 62 0.18289 58 63 0.40720 59 63 0.26374 59 64 0.10621 60 63 0.32336 61 63 0.22445 61 64 -0.14809 12 Singlet-A 8.6974 142.55 0.0092 0.000 58 63 0.42104 59 63 -0.36762 60 63 -0.36580 13 Singlet-A 8.7227 142.14 0.0199 0.000 58 63 0.13043 60 64 -0.10187 61 62 0.12791 61 64 0.63071 61 67 -0.12144 14 Singlet-A 8.7827 141.17 0.0272 0.000 58 63 0.10792 59 64 0.15524 60 62 0.11538 60 64 0.61204 60 65 0.15360 15 Singlet-A 8.8221 140.54 0.0142 0.000 58 63 -0.21896 58 64 -0.11042 59 64 0.59997 59 65 0.11232 60 64 -0.13940 16 Singlet-A 8.8317 140.39 0.0156 0.000 57 62 -0.10654 58 64 0.59542 58 65 0.17204 59 63 -0.12594 61 65 -0.15721 17 Singlet-A 8.8532 140.04 0.0033 0.000 58 64 0.15221 59 64 0.10312 61 65 0.64596 18 Singlet-A 8.9094 139.16 0.0252 0.000 55 63 0.11313 57 63 -0.18479 58 64 -0.15929 58 65 0.28539 60 64 -0.16578 60 65 0.51203 19 Singlet-A 8.9266 138.89 0.0203 0.000 53 62 0.13271 56 63 -0.16789 57 62 0.14132 57 63 0.45165 57 64 0.21448 57 65 0.15235 57 67 -0.11212 58 65 0.26431 20 Singlet-A 8.9349 138.76 0.0057 0.000 53 62 -0.14036 54 62 -0.11851 55 63 -0.31475 56 62 -0.13183 56 63 0.38375 56 64 -0.15541 57 63 0.24445 60 65 0.22194 PT7301.100S Fri Sep 30 01:09:18 2022 -24.65461 -24.65367 -24.65076 -19.16777 -19.14064 -19.13820 -19.13199 -19.13134 -19.12383 -19.12180 -19.12145 -19.11597 -6.87312 -1.21091 -1.16727 -1.16564 -1.06818 -1.03168 -1.03090 -1.02366 -1.01757 -1.01166 -1.00757 -1.00048 -0.99636 -0.59697 -0.58760 -0.55163 -0.54652 -0.54409 -0.54204 -0.53956 -0.53490 -0.53162 -0.52548 -0.52333 -0.50961 -0.50311 -0.44582 -0.44252 -0.43714 -0.42700 -0.42379 -0.41680 -0.40926 -0.40398 -0.39712 -0.39652 -0.39111 -0.38261 -0.38033 -0.37460 -0.36757 -0.34304 -0.33697 -0.33248 -0.33163 -0.32347 -0.32248 -0.32175 -0.31866 -0.00466 0.02057 0.02426 0.03002 0.05710 0.05800 0.06883 0.07580 0.09547 0.09652 0.11130 0.11474 0.12136 0.12547 0.12903 0.13813 0.13937 0.15254 0.15752 0.16416 0.16697 0.17124 0.17739 0.18548 0.18735 0.19286 0.19579 0.20231 0.20453 0.20777 0.21539 0.22487 0.22836 0.23294 0.23871 0.24088 0.24724 0.25022 0.25316 0.26092 0.26605 0.26812 0.27428 0.28098 0.28131 0.28777 0.28873 0.29454 0.29869 0.30369 0.30453 0.30795 0.30848 0.31643 0.32541 0.32896 0.33754 0.35133 0.35475 0.36244 0.37425 0.39004 0.39536 0.41560 0.42893 0.43820 0.43991 0.46199 0.46738 0.47351 0.48374 0.50129 0.50514 0.51240 0.52142 0.54313 0.54618 0.55157 0.55414 0.56519 0.57812 0.58187 0.59220 0.59842 0.60860 0.61315 0.62188 0.63859 0.64960 0.66357 0.66803 0.68591 0.69068 0.70571 0.71650 0.77338 0.94066 0.94959 0.96068 0.97161 0.97951 0.99081 1.00107 1.00175 1.01213 1.01816 1.02346 1.04128 1.04267 1.05037 1.05749 1.06408 1.06835 1.07652 1.07978 1.08405 1.10007 1.10892 1.11292 1.12413 1.12779 1.14502 1.15573 1.15984 1.19213 1.23647 1.25249 1.25788 1.26887 1.27057 1.27990 1.29738 1.30547 1.31265 1.31632 1.32006 1.32705 1.34950 1.35528 1.35781 1.37241 1.37668 1.38430 1.38960 1.39301 1.41383 1.42097 1.43513 1.43901 1.44756 1.45981 1.46701 1.47347 1.49191 1.50522 1.51410 1.51892 1.52423 1.53726 1.54121 1.55710 1.56611 1.58779 1.59909 1.61063 1.63706 1.64973 1.65956 1.67254 1.69100 1.69713 1.70960 1.71814 1.76003 1.76371 1.78005 1.79691 1.82568 1.83088 1.86011 1.88508 1.97557 1.99631 2.01416 2.02584 2.03926 2.04723 2.05189 2.07404 2.11286 2.16041 2.19981 2.22888 2.27233 2.27711 2.28575 2.32062 2.33560 2.35108 2.36622 2.39210 2.40028 2.41196 2.44448 2.45257 2.48166 2.55671 2.57014 2.60357 2.63075 2.65059 2.70435 2.71234 2.71901 2.72423 2.72928 2.73072 2.77675 2.80077 2.82479 2.83843 2.85581 2.88285 2.90719 3.07908 3.08450 3.09347 3.09935 3.10088 3.10871 3.11064 3.13107 3.13590 3.14324 3.14936 3.15286 3.16249 3.18454 3.19522 3.21235 3.22664 3.26741 3.28835 3.30014 3.30707 3.31525 3.31802 3.34363 3.34586 3.37295 3.46028 3.60934 3.67203 3.69774 3.70706 3.71876 3.73486 3.73917 3.75534 3.77290 3.79680 3.79816 3.80902 3.81679 3.83244 3.83375 3.88063 3.89089 3.90900 3.92134 3.92827 3.93129 3.93387 3.94189 3.94369 3.95501 3.95847 3.97325 4.08298 4.24074 4.25460 4.39008 4.64611 4.65505 4.99449 4.99583 5.02133 5.02842 5.02979 5.06120 5.06973 5.07715 5.10207 5.36275 5.38325 5.41416 5.42107 5.43412 5.45806 5.47923 5.49823 5.53926 5.64920 5.65561 5.66056 5.66673 5.68310 5.68765 5.69945 5.74217 5.78342 6.31939 6.32519 6.34775 6.39733 6.42530 6.44770 6.48908 6.61346 6.65996 14.55202 49.87660 49.89072 49.90066 49.91646 49.92885 49.93089 49.94129 49.95543 49.97359 66.82500 66.83793 66.84925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.951986 -0.415739 -0.406423 -0.410931 -0.902971 0.598647 0.570880 0.374168 0.307784 0.317620 -0.804678 0.455011 -0.748919 0.447830 0.346362 0.322111 -0.731873 0.424493 -0.756682 0.393927 -0.704387 0.379143 -0.774227 0.416073 0.356993 -0.751173 0.339026 0.415510 -0.758716 0.419996 0.329158 -0.00000 -7.7584 4.6038 3.6532 9.7331 -82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765 -1.5839 7.3402 -5.7562 6.7430 10.8505 -2.3765 -120.1461 75.0349 56.7281 -52.8567 -11.5968 -28.9464 15.8465 -13.1587 -18.4514 -14.7517 -1663.2018 -1496.4902 -728.0944 91.1366 191.8988 10.8755 23.7424 26.0949 -13.4040 -431.8056 -475.2517 -487.0830 5.2507 -46.4727 12.2909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0427115 RMSD=7.139e-09 PG=C01 [X(B1F3H18O9)] 0 0.798186516 -1.7004523474 -1.102346866 0 2.1889252766 -1.6124587194 -1.2887050558 0 0.3065114181 -2.9390022999 -1.5071754852 0 0.5027433541 -1.4778246746 0.2627255771 0 0.1524072159 -0.6506134543 -1.9520439671 0 -0.8790231198 -0.701561516 -1.9966381565 0 0.4369667448 0.3046282795 -1.7461145279 0 -0.8243096621 2.3200063603 1.2317232977 0 2.9874215796 -0.0531084508 -0.3299268386 0 -1.1074221139 -1.1544505256 1.192807574 0 0.9235926549 1.7349979735 -1.3429985647 0 1.748662929 1.5208433917 -0.8289026275 0 -2.3757766756 -0.7446802394 -2.0892628632 0 -2.7171122404 -0.163311104 -1.3656059358 0 1.202100881 2.2663642207 -2.1003854993 0 -2.673192413 -1.6383471171 -1.8738305209 0 3.0554755467 0.8484555476 0.0190781341 0 2.7776539907 0.7769647359 0.9625237258 0 -1.1013830426 2.6711958487 0.3605322015 0 -0.3870041685 2.4021925404 -0.2514778566 0 -1.8138896365 -0.8008100561 1.7565297452 0 -2.3774711271 -0.2838681367 1.1447144567 0 -3.0953253573 0.8844643028 -0.0637076657 0 -2.4281422397 1.6097489506 0.0438984874 0 -3.9668567517 1.2931570805 0.0041558195 0 -0.4066597384 1.3420820733 2.7275544476 0 -0.7429316654 1.6365173708 3.583299277 0 -0.9353040383 0.5430973374 2.4866113704 0 2.260599841 0.6578283325 2.6338964606 0 1.3167288407 0.9227558198 2.7132029893 0 2.7461984721 1.2758952806 3.193830452 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7982,-1.7005,-1.1023;2.1889,-1.6125,-1.2887;.3065,-2.939,-1.5072;.5027,-1.4778,.2627;.1524,-.6506,-1.952;-.879,-.7016,-1.9966;.437,.3046,-1.7461;-.8243,2.32,1.2317;2.9874,-.0531,-.3299;-1.1074,-1.1545,1.1928;.9236,1.735,-1.343;1.7487,1.5208,-.8289;-2.3758,-.7447,-2.0893;-2.7171,-.1633,-1.3656;1.2021,2.2664,-2.1004;-2.6732,-1.6383,-1.8738;3.0555,.8485,.0191;2.7777,.777,.9625;-1.1014,2.6712,.3605;-.387,2.4022,-.2515;-1.8139,-.8008,1.7565;-2.3775,-.2839,1.1447;-3.0953,.8845,-.0637;-2.4281,1.6097,.0439;-3.9669,1.2932,.0042;-.4067,1.3421,2.7276;-.7429,1.6365,3.5833;-.9353,.5431,2.4866;2.2606,.6578,2.6339;1.3167,.9228,2.7132;2.7462,1.2759,3.1938; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF73 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1084.8135223649 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0330972254 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405926 0.000000 1.392708 2.313208 0.000000 1.414310 2.295272 2.303497 0.000000 1.497056 2.347886 2.336318 2.390025 0.000000 2.147224 3.277684 2.578993 2.759817 1.033650 0.000000 2.136648 2.637007 3.255035 2.686430 1.017776 1.675413 0.000000 4.923867 5.558455 6.036348 4.138061 4.462615 4.422124 3.810523 0.000000 2.846599 1.997104 4.111153 2.924838 3.320479 4.260025 2.939113 4.753916 0.000000 3.032688 4.151335 3.531818 1.887394 3.425071 3.229526 3.626474 3.486190 4.505488 0.000000 3.446151 3.579033 4.717417 3.616309 2.580079 3.100563 1.563734 3.166479 2.912564 4.347901 0.000000 3.369707 3.197316 4.736040 3.425781 2.919710 3.634202 2.010225 3.391906 2.064176 4.404740 0.995438 0.000000 3.458547 4.714916 3.514050 3.788829 2.533652 1.500237 3.021643 4.777897 5.686601 3.542403 4.194228 4.871561 0.000000 3.845703 5.116165 4.106921 3.840167 2.969093 2.016553 3.211225 4.061488 5.798835 3.181028 4.105949 4.802872 0.989030 0.000000 4.110336 4.083860 5.315056 4.482449 3.103646 3.626351 2.135263 3.900278 3.420796 5.280245 0.966205 1.572005 4.676293 4.669417 0.000000 3.556616 4.897268 3.271815 3.831084 2.994286 2.027731 3.669408 5.360167 6.077760 3.477077 4.959647 5.534001 0.966182 1.560754 5.505996 0.000000 3.584673 2.918442 4.922509 3.462280 3.815801 4.684650 3.204410 4.323043 0.969151 4.766444 2.680697 1.696743 6.040007 6.021943 3.152394 6.525713 0.000000 3.784122 3.335263 5.100428 3.278568 4.174279 4.930919 3.610906 3.927797 1.550307 4.344791 3.109792 2.195766 6.179535 6.041255 3.752611 6.602300 0.986096 0.000000 4.985949 5.647637 6.078225 4.449400 4.237265 4.120824 3.522091 0.979325 4.961541 3.915136 2.806957 3.295577 4.392469 3.691147 3.395003 5.102462 4.551752 4.358605 0.000000 4.354348 4.881463 5.530470 4.013800 3.535889 3.594573 2.704190 1.548508 4.173896 3.905723 1.831456 2.381443 4.151563 3.640397 2.441754 4.917789 3.786551 3.759019 0.978395 0.000000 3.975610 5.094581 4.440691 2.838413 4.200286 3.869121 4.307768 3.315748 5.288189 0.970536 4.850898 4.976577 3.887028 3.312091 5.777504 3.823530 5.426742 4.919562 3.809370 4.040708 0.000000 4.140145 5.342159 4.613677 3.240227 4.015557 3.505412 4.077288 3.033157 5.568653 1.540536 4.600169 4.917025 3.266644 2.536060 5.463304 3.321698 5.662696 5.266296 3.312966 3.623014 0.979373 0.000000 4.787484 5.971478 5.317423 4.316604 4.058330 3.341211 3.955223 2.982689 6.160335 3.112517 4.302522 4.945172 2.697172 1.713423 4.952330 3.133579 6.151463 5.962935 2.710755 3.110267 2.792041 1.827731 0.000000 4.762406 5.785825 5.529494 4.262756 3.968912 3.450466 3.621648 2.118413 5.677426 3.271864 3.629504 4.267949 3.177492 2.283407 4.267055 3.779929 5.536267 5.351422 1.728357 2.209402 3.020134 2.190924 0.991338 0.000000 5.735127 6.928762 6.201368 5.265218 4.957146 4.185307 4.840898 3.526605 7.091264 3.947156 5.091811 5.780397 3.326668 2.357840 5.665187 3.714043 7.036415 6.831790 3.199521 3.756415 3.477180 2.512773 0.964988 1.571449 0.000000 5.037540 5.621095 6.063764 3.854124 5.116838 5.168907 4.669232 1.835287 4.776456 3.013170 4.300390 4.162422 5.606579 4.935419 5.172177 5.932358 4.423335 3.684365 2.802138 3.162096 2.741381 3.005527 3.902497 3.370467 4.482666 0.000000 5.955308 6.548897 6.924568 4.719856 6.055793 6.051515 5.618607 2.450243 5.664248 3.692805 5.201482 5.068427 6.365080 5.623916 6.040210 6.650632 5.268075 4.472339 3.403715 3.926635 3.228715 3.508033 4.404543 3.920205 4.829271 0.965438 0.000000 4.573743 5.353526 5.442192 3.331332 4.723317 4.653157 4.456003 2.178180 4.865812 2.141313 4.420638 4.376334 4.967087 4.302724 5.345904 5.176138 4.701945 4.020397 3.012739 3.354698 1.763808 2.136447 3.359516 3.055022 3.989422 0.987874 1.560544 0.000000 4.653993 4.532785 5.822725 3.643285 5.214149 5.757345 4.757613 3.774333 3.133361 4.087134 4.331694 3.605253 6.765445 6.438005 5.110894 7.066423 2.739606 1.753575 4.530426 4.286957 4.415752 4.961467 6.001197 5.440454 6.789727 2.755222 3.298545 3.201352 0.000000 4.659241 4.816981 5.809071 3.525649 5.059216 5.444478 4.587110 2.954850 3.606129 3.535943 4.155366 3.618119 6.283201 5.838501 4.998906 6.596938 3.207346 2.284827 3.799917 3.725691 3.699551 4.190848 5.213341 4.649861 5.949152 1.773727 2.347067 2.295024 0.983549 0.000000 5.577682 5.361555 6.768818 4.605154 6.076118 6.632762 5.538860 4.205777 3.773765 4.976049 4.910752 4.151802 7.630756 7.259996 5.603034 7.971436 3.218293 2.286624 4.977783 4.791206 5.212767 5.734434 6.699864 6.066905 7.432324 3.187838 3.529272 3.819766 0.965059 1.548901 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0507,-.2941,-.4562;2.4823,-1.5781,-.0797;3.0311,.3825,-1.1779;.87,-.4136,-1.2256;1.7806,.4856,.793;1.579,1.4884,.6442;1.0745,.0843,1.4063;-2.6782,.2997,.7806;.9798,-2.7284,.5589;-.4129,.8396,-1.8137;-.0336,-.6012,2.271;-.0379,-1.5196,1.887;1.2856,2.9493,.4695;.3037,3.0281,.3808;.2155,-.6931,3.2;1.6523,3.2393,-.3761;.1532,-2.959,1.0092;-.5319,-2.9545,.3;-2.3732,.7847,1.5749;-1.5808,.2943,1.8732;-1.2256,1.3297,-2.0164;-1.2867,2.0032,-1.3079;-1.403,2.9443,.2546;-1.7883,2.2219,.8135;-1.9477,3.7283,.3953;-2.9674,-.4496,-.8696;-3.8497,-.3916,-1.2574;-2.4038,.1834,-1.3771;-1.757,-2.9233,-.9542;-2.2329,-2.0626,-.9376;-2.4349,-3.5918,-.796; 0.4703737 0.4370037 0.3231192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.96D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04973938240 -1013.08883783630 -0.039098453900 -1013.08901272716 -0.000174890863 -1013.08917215024 -0.000159423079 -1013.08918221195 -0.000010061710 -1013.08918310754 -0.000000895591 -1013.08918313871 -0.000000031165 -1013.08918314950 -0.000000010798 -1013.08918314949 0.000000000010 -1013.08918315 9 1.009615565271e+03 -4.570975064575e+03 1.463477012920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3123.700S Fri Sep 30 01:16:21 2022 -24.65252 -24.65165 -24.64867 -19.16563 -19.14017 -19.13789 -19.13162 -19.13096 -19.12365 -19.12164 -19.12118 -19.11597 -6.86248 -1.20689 -1.16395 -1.16242 -1.06593 -1.03068 -1.02987 -1.02260 -1.01654 -1.01063 -1.00645 -0.99938 -0.99536 -0.59345 -0.58537 -0.54997 -0.54536 -0.54211 -0.54091 -0.53813 -0.53338 -0.53061 -0.52451 -0.52145 -0.50689 -0.50022 -0.44525 -0.44224 -0.43632 -0.42571 -0.42329 -0.41600 -0.40890 -0.40325 -0.39692 -0.39595 -0.39077 -0.38249 -0.37965 -0.37428 -0.36735 -0.34297 -0.33697 -0.33267 -0.33180 -0.32360 -0.32272 -0.32196 -0.31891 -0.00520 0.01976 0.02353 0.02897 0.05529 0.05671 0.06639 0.07393 0.09319 0.09505 0.10914 0.11319 0.11929 0.12372 0.12779 0.13521 0.13632 0.15096 0.15482 0.16215 0.16456 0.16911 0.17415 0.18199 0.18315 0.18894 0.19172 0.19854 0.20092 0.20416 0.21065 0.21616 0.21991 0.22895 0.23391 0.23642 0.23844 0.24635 0.24898 0.25504 0.25867 0.26416 0.26725 0.27156 0.27756 0.27897 0.28390 0.28883 0.29104 0.29635 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1.24211 1.25168 1.26035 1.26895 1.27568 1.28881 1.29163 1.30033 1.30340 1.31863 1.32656 1.33135 1.34586 1.35132 1.36423 1.36788 1.37010 1.38064 1.38335 1.39742 1.40171 1.40673 1.42117 1.42868 1.43454 1.44001 1.44716 1.46346 1.47416 1.47964 1.48950 1.49466 1.50999 1.52645 1.53456 1.54608 1.55118 1.56102 1.56495 1.56809 1.57337 1.58186 1.59375 1.59880 1.61114 1.62230 1.62705 1.63964 1.66132 1.66241 1.67616 1.68986 1.70214 1.71303 1.73340 1.73884 1.74598 1.76927 1.78624 1.80101 1.80350 1.82269 1.84434 1.85147 1.85870 1.88937 1.89818 1.91805 1.95359 1.96918 2.00746 2.02757 2.03744 2.07884 2.09834 2.11112 2.12623 2.13138 2.14394 2.20154 2.20842 2.21402 2.22785 2.24053 2.26882 2.27834 2.28877 2.31367 2.33325 2.34971 2.35835 2.37973 2.42813 2.54585 2.56276 2.61862 2.65262 2.69355 2.71791 2.74147 2.75734 2.76774 2.78243 2.79170 2.79896 2.81825 2.82005 2.83707 2.83905 2.85479 2.88561 2.88883 2.90741 2.95578 2.96430 2.98858 3.01434 3.05207 3.12509 3.14546 3.15068 3.15633 3.16714 3.17018 3.20301 3.23034 3.24114 3.25432 3.27711 3.28396 3.29052 3.30457 3.31467 3.33264 3.34032 3.35895 3.36021 3.36506 3.38387 3.39227 3.40456 3.40735 3.42300 3.43194 3.43571 3.45454 3.45624 3.47653 3.48571 3.49051 3.50073 3.51110 3.52809 3.53114 3.54165 3.56062 3.56781 3.57295 3.58759 3.59596 3.60177 3.63260 3.63965 3.68343 3.70654 3.80117 3.80329 3.81625 3.83284 3.84188 3.85251 3.86939 3.92932 3.94554 4.01599 4.02778 4.03944 4.05492 4.06134 4.06989 4.11742 4.12959 4.16253 4.17266 4.18773 4.19624 4.20928 4.22169 4.23305 4.24027 4.27329 4.28635 4.29981 4.32868 4.33256 4.34520 4.34686 4.35353 4.37382 4.40183 4.40948 4.46110 4.62257 4.62910 4.63435 4.63917 4.65188 4.65538 4.66538 4.66791 4.67551 4.68913 4.71079 4.73349 4.73847 4.75601 4.76632 4.77769 4.78117 4.78419 4.81484 4.83851 4.84652 4.85383 4.86089 4.88275 4.89431 4.89994 4.90636 4.91503 4.95353 4.97225 4.98721 4.99580 5.03012 5.03847 5.05189 5.05315 5.07474 5.08247 5.09978 5.11838 5.13299 5.13853 5.15490 5.18488 5.18857 5.19714 5.22670 5.23069 5.23637 5.25072 5.26839 5.27563 5.28341 5.29902 5.30532 5.31789 5.32804 5.33127 5.34541 5.35138 5.36430 5.37082 5.38055 5.39152 5.39705 5.40832 5.41656 5.42496 5.42817 5.44025 5.45767 5.46176 5.47730 5.48392 5.49577 5.49908 5.51958 5.53629 5.54649 5.55726 5.57157 5.58210 5.58839 5.59287 5.60251 5.60480 5.61890 5.62816 5.64457 5.65359 5.66412 5.69119 5.69990 5.70661 5.72065 5.72235 5.74036 5.75565 5.78023 5.79906 5.81571 5.82699 5.83594 5.89318 5.89977 5.92548 5.94233 5.96613 5.96954 6.09006 6.39809 6.45877 6.48097 6.51472 6.55125 6.57351 6.64031 6.64364 6.64655 6.65460 6.66574 6.71221 6.73403 6.74548 6.75701 6.78284 6.86505 6.90692 6.91757 6.93796 6.94559 6.95328 6.95918 6.97720 6.98012 6.99718 7.00702 7.01098 7.01548 7.03523 7.04158 7.05430 7.08676 7.09083 7.10515 7.13298 7.15316 7.16569 7.17797 7.22443 7.34843 7.36994 7.40262 7.43650 7.45447 7.64810 8.03986 8.05604 14.37650 14.38249 14.38817 14.38902 14.39807 14.40165 14.40212 14.40542 14.40743 14.41687 14.42423 14.42534 14.42778 14.43048 14.44075 14.44761 14.44858 14.46248 14.46459 14.47629 14.47858 14.48336 14.49164 14.50542 14.51440 14.52134 14.59177 14.66199 14.67051 14.67744 14.68584 14.68951 14.69635 14.70224 14.71448 14.78505 14.94753 15.03294 15.03861 15.05117 15.05571 15.07103 15.07548 15.08081 15.09073 16.00474 19.32182 19.33839 19.36184 19.36843 19.37375 19.38779 19.40147 19.40660 19.44158 19.45849 19.50456 19.55804 19.58561 19.61619 19.65210 50.00519 50.02794 50.03096 50.04814 50.05308 50.05958 50.08119 50.10469 50.11442 66.98715 67.06559 67.07755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.296216 -0.469586 -0.440456 -0.477935 -1.241875 0.710189 0.682884 0.419619 0.330809 0.378139 -0.861951 0.536575 -0.809156 0.499725 0.309925 0.290707 -0.832160 0.494511 -0.856559 0.439205 -0.810164 0.404610 -0.760590 0.463767 0.313167 -0.774247 0.299239 0.483568 -0.815273 0.490084 0.307012 -0.00000 -7.6721 4.5690 3.7146 9.6713 -81.5922 -72.3914 -85.1966 6.5595 10.7721 -2.2624 -1.8655 7.3354 -5.4699 6.5595 10.7721 -2.2624 -118.5173 73.6166 55.9292 -51.8194 -10.3306 -27.5987 14.9178 -12.6439 -17.2128 -14.2285 -1655.3355 -1485.1796 -720.0590 88.4269 187.6095 11.0227 22.8102 26.1993 -14.3856 -431.0037 -471.2359 -481.1081 6.0361 -44.6475 10.5115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF73water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0891831 RMSD=9.960e-09 Dipole=-2.3010361,2.9601369,0.6486957 Quadrupole=3.4086334,-10.0769472,6.6683138,5.2512102,1.8884608,2.2134445 PG=C01 [X(B1F3H18O9)] 0 0.798186516 -1.7004523474 -1.102346866 0 2.1889252766 -1.6124587194 -1.2887050558 0 0.3065114181 -2.9390022999 -1.5071754852 0 0.5027433541 -1.4778246746 0.2627255771 0 0.1524072159 -0.6506134543 -1.9520439671 0 -0.8790231198 -0.701561516 -1.9966381565 0 0.4369667448 0.3046282795 -1.7461145279 0 -0.8243096621 2.3200063603 1.2317232977 0 2.9874215796 -0.0531084508 -0.3299268386 0 -1.1074221139 -1.1544505256 1.192807574 0 0.9235926549 1.7349979735 -1.3429985647 0 1.748662929 1.5208433917 -0.8289026275 0 -2.3757766756 -0.7446802394 -2.0892628632 0 -2.7171122404 -0.163311104 -1.3656059358 0 1.202100881 2.2663642207 -2.1003854993 0 -2.673192413 -1.6383471171 -1.8738305209 0 3.0554755467 0.8484555476 0.0190781341 0 2.7776539907 0.7769647359 0.9625237258 0 -1.1013830426 2.6711958487 0.3605322015 0 -0.3870041685 2.4021925404 -0.2514778566 0 -1.8138896365 -0.8008100561 1.7565297452 0 -2.3774711271 -0.2838681367 1.1447144567 0 -3.0953253573 0.8844643028 -0.0637076657 0 -2.4281422397 1.6097489506 0.0438984874 0 -3.9668567517 1.2931570805 0.0041558195 0 -0.4066597384 1.3420820733 2.7275544476 0 -0.7429316654 1.6365173708 3.583299277 0 -0.9353040383 0.5430973374 2.4866113704 0 2.260599841 0.6578283325 2.6338964606 0 1.3167288407 0.9227558198 2.7132029893 0 2.7461984721 1.2758952806 3.193830452