Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF45 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0169,-1.8347,.5664;.3838,-.8789,-.4682;.0871,-3.1164,.0467;.9255,-1.6752,1.6511;-1.5861,-1.9951,1.7654;-.7828,1.6563,1.557;3.3256,.009,-1.5308;-1.4702,1.6514,-.3035;-2.2005,-.7226,-2.1867;-1.4857,.2918,1.2042;-.683,-.7282,-2.4128;1.9367,-.2151,-.8431;1.1212,2.8765,.0202;1.7753,2.0511,-1.1171;1.5494,1.7586,1.9838;.9473,3.1179,2.5286;-2.6257,-1.5963,-.2591;-4.012,-1.0973,-.7899;-.326,2.2836,-1.2823;-1.3673,1.1049,-1.8844;2.9759,.485,1.0441;2.1513,-.322,2.0466;-1.3445,-1.4671,.996;-1.5734,1.269,1.1273;-1.4711,-.208,-2.6217;2.6919,.405,-.9221;1.1187,2.7542,-.9509;.847,2.4578,1.833;-3.1965,-1.5344,-1.0584;-1.2934,1.9478,-1.2889;2.6378,.5155,1.9569; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121549/Gau-4069180.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121549/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF45 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF45 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 12 22 23 24 28 26 24 30 25 29 23 24 25 26 27 28 26 27 28 31 28 23 29 29 27 30 25 30 26 31 31 1.4555 1.3848 1.4239 1.4742 1.7299 1.8682 0.9638 0.9797 1.837 0.9638 1.4846 1.0441 0.993 1.71 1.7768 0.9842 0.9671 0.9804 0.9787 1.8806 1.8941 0.9763 1.0025 1.6525 0.9641 1.7981 0.9842 0.9635 1.5551 1.024 1.5093 1.0348 1.9882 0.9739 0.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 24 25 2 27 26 26 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 7 12 12 14 13 13 14 6 6 6 13 13 15 9 9 17 8 8 19 15 15 21 1 1 1 1 1 1 2 4 6 9 12 13 14 21 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 12 22 28 29 26 28 27 31 31 5 10 17 10 17 17 8 10 10 11 20 20 12 14 21 14 21 21 14 19 19 13 15 16 15 16 16 17 18 18 19 20 20 21 22 22 109.1635 107.8833 106.032 110.9309 112.7657 109.8344 129.2198 131.381 162.6203 164.3442 162.1122 158.1526 159.0326 151.4734 158.8012 109.1199 110.7549 115.891 115.3891 109.8286 95.5262 105.3593 106.6435 108.9609 103.0188 106.6947 107.8373 107.3034 127.6099 123.1689 100.6755 93.1979 97.8173 104.9049 104.5777 111.7496 94.6871 109.8684 119.9549 101.4268 121.8628 107.2231 103.1792 117.485 107.0421 104.3016 107.4416 109.7663 105.5104 108.4658 103.4783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 23 28 23 27 25 24 23 28 23 27 25 8 10 15 17 19 20 8 10 15 17 19 20 30 24 31 29 30 30 30 24 31 29 30 30 2 7 2 8 1 1 2 7 2 8 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9149 170.5691 169.8511 173.8233 174.4638 185.6789 169.8971 175.5879 172.2099 169.5669 182.1447 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 28 28 24 24 24 1 1 5 5 17 17 1 1 5 5 10 10 6 6 10 10 29 29 25 25 2 2 2 28 28 27 27 27 27 27 27 26 26 9 9 11 11 13 13 14 14 6 6 13 13 16 16 31 31 31 26 26 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 12 12 12 13 13 13 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 28 28 28 28 28 28 21 21 21 21 21 22 22 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 12 22 24 24 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 25 25 29 29 26 26 26 27 27 28 28 28 26 26 26 27 27 30 30 30 30 30 30 30 30 31 31 31 31 31 31 26 26 26 31 31 31 31 12 12 12 22 22 22 5 10 17 5 10 17 5 10 17 26 31 8 10 13 15 16 6 8 6 8 6 8 9 18 9 18 9 18 19 20 19 20 11 20 17 18 7 14 21 14 19 6 15 16 7 12 21 13 19 8 19 8 19 8 20 8 20 21 22 21 22 21 22 7 12 14 15 22 15 21 -91.6233 29.0096 146.6341 13.7561 133.2753 -101.3872 -172.243 -44.17 63.1925 68.351 -163.576 -56.2135 -55.9283 72.1447 179.5072 -105.8748 2.9785 -11.7323 103.977 7.5522 -96.3928 138.743 -43.8153 67.6517 82.9779 -165.5551 -162.5692 -51.1022 -45.0004 -166.8302 -170.8706 67.2996 69.2982 -52.5315 11.9707 127.3662 -101.1321 14.2634 57.7819 -55.6449 -11.8526 105.6067 -167.553 -32.3835 66.1946 -67.637 50.101 -40.5761 70.7989 -170.4305 166.687 44.8642 -49.9072 47.1862 -65.5574 36.967 148.3202 -71.9601 39.3931 -19.4126 -131.9843 91.4083 -21.1635 95.642 -12.9227 -1.1932 -109.7579 -130.0327 121.4026 -151.8078 -38.7039 62.5377 -52.09 61.7719 58.5119 -53.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1106.6132797000 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= 1.67D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00051 0.00184 0.00242 0.00512 0.00551 0.00644 0.00819 0.00923 0.01020 0.01119 0.01354 0.01539 0.01663 0.01841 0.01904 0.02209 0.02621 0.02852 0.03143 0.03352 0.03510 0.03761 0.03997 0.04189 0.04287 0.04408 0.04975 0.05012 0.05232 0.05311 0.05565 0.05748 0.05894 0.05984 0.06337 0.06570 0.06711 0.06978 0.07206 0.07284 0.07526 0.07654 0.07885 0.08077 0.08301 0.08673 0.08730 0.09166 0.09578 0.09845 0.10421 0.10732 0.11010 0.11731 0.11942 0.12527 0.13080 0.13610 0.14191 0.15290 0.16405 0.17577 0.18963 0.20046 0.30750 0.34054 0.35661 0.37758 0.40849 0.41701 0.44252 0.45407 0.46909 0.47302 0.47854 0.48303 0.49661 0.50119 0.50809 0.51516 0.51854 0.54105 0.54602 0.54697 0.54777 0.55209 -4.69954687e-09 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 R33 R34 R35 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 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.75462 2.60256 2.68141 2.77558 3.30495 3.47656 1.82033 1.84837 3.48970 1.81877 2.81711 1.96519 1.86003 3.34306 3.35459 1.85777 1.83318 1.84718 1.84655 3.56626 3.54104 1.84410 1.88786 3.11418 1.81839 3.47691 1.85002 1.81609 2.94468 1.93067 2.82960 1.96037 3.71317 1.83636 1.83730 1.90809 1.87333 1.84808 1.93185 1.97039 1.92768 2.20559 2.32428 2.83253 2.74266 2.85124 2.76542 2.82778 2.64360 2.77122 1.90722 2.02082 2.00672 1.99358 1.90137 1.61891 1.86180 1.86867 1.91511 1.79811 1.85570 1.82663 1.86701 2.20641 2.17091 1.82234 1.67215 1.63558 1.83052 1.83876 1.95073 1.62598 1.86385 2.13947 1.73826 2.16950 1.87257 1.80963 2.24550 1.86925 1.81476 1.86604 1.91733 1.86639 1.93650 1.80430 3.05937 3.09093 2.96938 2.94887 3.01175 3.02782 3.25353 2.97935 3.04314 2.99918 2.96416 3.18558 -1.84162 0.25465 2.31399 0.55840 2.63948 -1.44851 -3.06919 -0.78862 1.07009 1.12686 -2.87575 -1.01704 -1.04645 1.23413 3.09284 -1.72923 -0.42391 -0.34291 1.70649 0.20055 -1.56246 2.55400 -0.86350 1.13238 1.41897 -2.86833 -2.92028 -0.92439 -0.83418 3.08432 -3.01498 0.90352 1.23007 -1.13462 0.26002 2.25704 -1.72961 0.26740 0.71942 -1.19658 -0.09408 2.09831 -2.85199 -0.47840 1.18586 -1.14963 0.91146 -0.69650 1.18188 -3.02960 2.88011 0.70995 -0.98251 0.93854 -1.04498 0.76287 2.69100 -1.11194 0.81619 -0.35513 -2.29935 1.58163 -0.36259 1.66593 -0.25201 0.02269 -1.89525 -2.25061 2.11463 -2.65099 -0.64110 1.18993 -1.04313 1.00191 1.34316 -0.65197 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00003 0.00042 0.00049 2.75466 2.60255 2.68136 2.77558 3.30502 3.47659 1.82033 1.84836 3.48978 1.81877 2.81706 1.96521 1.86003 3.34310 3.35457 1.85777 1.83317 1.84718 1.84655 3.56618 3.54101 1.84410 1.88786 3.11414 1.81839 3.47675 1.85002 1.81609 2.94463 1.93068 2.82963 1.96034 3.71317 1.83636 1.83730 1.90807 1.87335 1.84803 1.93186 1.97040 1.92770 2.20554 2.32424 2.83243 2.74263 2.85121 2.76545 2.82776 2.64368 2.77122 1.90727 2.02086 2.00684 1.99359 1.90123 1.61880 1.86183 1.86867 1.91512 1.79813 1.85567 1.82676 1.86700 2.20646 2.17085 1.82232 1.67218 1.63558 1.83054 1.83876 1.95078 1.62597 1.86380 2.13956 1.73825 2.16946 1.87256 1.80952 2.24527 1.86923 1.81475 1.86600 1.91734 1.86634 1.93648 1.80429 3.05928 3.09103 2.96943 2.94893 3.01177 3.02778 3.25352 2.97939 3.04315 2.99921 2.96415 3.18561 -1.84170 0.25458 2.31393 0.55863 2.63971 -1.44825 -3.06927 -0.78858 1.07008 1.12683 -2.87567 -1.01701 -1.04651 1.23417 3.09283 -1.72903 -0.42456 -0.34318 1.70626 0.20072 -1.56228 2.55417 -0.86361 1.13237 1.41900 -2.86821 -2.92047 -0.92450 -0.83412 3.08476 -3.01497 0.90391 1.23014 -1.13417 0.26014 2.25713 -1.72950 0.26749 0.71941 -1.19673 -0.09409 2.09793 -2.85227 -0.47863 1.18564 -1.14963 0.91153 -0.69655 1.18178 -3.02974 2.88023 0.71006 -0.98243 0.93852 -1.04503 0.76291 2.69100 -1.11195 0.81614 -0.35513 -2.29931 1.58168 -0.36250 1.66595 -0.25196 0.02271 -1.89519 -2.25053 2.11476 -2.65100 -0.64112 1.18989 -1.04312 1.00188 1.34358 -0.65148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000957 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.596714e-09 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 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 12 22 23 24 28 26 24 30 25 29 23 24 25 26 27 28 26 27 28 31 28 23 29 29 27 30 25 30 26 31 31 1.4577 1.3772 1.4189 1.4688 1.7489 1.8397 0.9633 0.9781 1.8467 0.9625 1.4908 1.0399 0.9843 1.7691 1.7752 0.9831 0.9701 0.9775 0.9772 1.8872 1.8738 0.9759 0.999 1.648 0.9623 1.8399 0.979 0.961 1.5583 1.0217 1.4974 1.0374 1.9649 0.9718 0.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 24 25 2 27 26 26 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 7 12 12 14 13 13 14 6 6 6 13 13 15 9 9 17 8 8 19 15 15 21 1 1 1 1 1 1 2 4 6 9 12 13 14 21 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 12 22 28 29 26 28 27 31 31 5 10 17 10 17 17 8 10 10 11 20 20 12 14 21 14 21 21 14 19 19 13 15 16 15 16 16 17 18 18 19 20 20 21 22 22 109.3255 107.3339 105.887 110.6869 112.8948 110.4478 126.371 133.1712 162.2918 157.1427 163.3639 158.4467 162.02 151.4673 158.7791 109.2756 115.7846 114.9766 114.2235 108.9406 92.7568 106.673 107.0666 109.7277 103.0241 106.3236 104.658 106.9719 126.4179 124.3842 104.4122 95.8072 93.7118 104.881 105.3531 111.7686 93.1617 106.7906 122.5826 99.5948 124.3034 107.2904 103.6844 128.658 107.1003 103.9779 106.916 109.8549 106.936 110.9532 103.3789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 23 28 23 27 25 24 23 28 23 27 8 10 15 17 19 20 8 10 15 17 19 30 24 31 29 30 30 30 24 31 29 30 2 7 2 8 1 1 2 7 2 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0973 170.133 168.958 172.5604 173.4813 186.4133 170.7044 174.3592 171.8401 169.8337 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 28 28 24 24 24 1 1 5 5 17 17 1 1 5 5 10 10 6 6 10 10 29 29 25 25 2 2 2 28 28 27 27 27 27 27 27 26 26 9 9 11 11 13 13 14 14 6 6 13 13 16 16 31 31 31 26 26 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 12 12 12 13 13 13 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 28 28 28 28 28 28 21 21 21 21 21 22 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 12 22 24 24 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 25 25 29 29 26 26 26 27 27 28 28 28 26 26 26 27 27 30 30 30 30 30 30 30 30 31 31 31 31 31 31 26 26 26 31 31 31 12 12 12 22 22 22 5 10 17 5 10 17 5 10 17 26 31 8 10 13 15 16 6 8 6 8 6 8 9 18 9 18 9 18 19 20 19 20 11 20 17 18 7 14 21 14 19 6 15 16 7 12 21 13 19 8 19 8 19 8 20 8 20 21 22 21 22 21 22 7 12 14 15 22 15 -105.5172 14.5901 132.5817 31.9939 151.2312 -82.9935 -175.8519 -45.1844 61.3118 64.5643 -164.7682 -58.272 -59.9571 70.7104 177.2066 -99.0778 -24.2885 -19.6476 97.7746 11.4909 -89.5222 146.3336 -49.4749 64.8808 81.3012 -164.3431 -167.3195 -52.9638 -47.7949 176.7186 -172.7457 51.7679 70.4777 -65.0088 14.8983 129.3187 -99.0993 15.3211 41.2196 -68.5589 -5.3902 120.2243 -163.407 -27.4102 67.9445 -65.8692 52.2227 -39.9067 67.7165 -173.5831 165.018 40.6769 -56.2936 53.7745 -59.8727 43.7094 154.1831 -63.7092 46.7645 -20.3477 -131.7431 90.6206 -20.7748 95.4508 -14.4391 1.2999 -108.59 -128.9506 121.1595 -151.8908 -36.7321 68.1781 -59.7672 57.4053 76.9572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0347675753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0169,-1.8347,.5664;.3838,-.8789,-.4682;.0871,-3.1164,.0467;.9255,-1.6752,1.6511;-1.5861,-1.9951,1.7654;-.7828,1.6563,1.557;3.3256,.009,-1.5308;-1.4702,1.6514,-.3035;-2.2005,-.7226,-2.1867;-1.4857,.2917,1.2042;-.683,-.7282,-2.4128;1.9367,-.2151,-.8431;1.1212,2.8765,.0202;1.7753,2.0511,-1.1171;1.5494,1.7586,1.9838;.9473,3.1179,2.5285;-2.6257,-1.5963,-.2591;-4.012,-1.0973,-.7899;-.326,2.2836,-1.2823;-1.3672,1.1049,-1.8844;2.9759,.485,1.0441;2.1513,-.322,2.0466;-1.3445,-1.4671,.996;-1.5734,1.269,1.1272;-1.4711,-.208,-2.6217;2.6919,.405,-.9221;1.1187,2.7542,-.9509;.847,2.4578,1.8329;-3.1965,-1.5344,-1.0584;-1.2934,1.9478,-1.2889;2.6378,.5155,1.9569; 0.000000 1.455537 0.000000 1.384831 2.315101 0.000000 1.423937 2.327893 2.313926 0.000000 2.008267 3.180467 2.647874 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1612,-1.5853,-.0234;.6292,-.627,.9376;2.2,-2.2811,.5542;.1035,-2.4637,-.3744;1.8819,-1.3903,-1.884;-1.0564,.8981,-1.9894;-1.854,-.9695,3.0129;-.0974,2.161,-.7641;2.5231,1.803,.8578;.4322,.4425,-1.736;1.533,.942,1.6444;-.8776,-.7654,1.8146;-2.7745,1.4404,.0379;-2.3206,1.0142,1.4553;-2.7923,-.464,-1.2115;-3.5147,.5091,-2.2247;2.8961,.446,-.853;3.7465,1.6752,-1.3019;-1.0534,2.4379,.5196;.6201,2.4341,.7178;-2.5846,-1.6318,.5735;-1.7174,-2.2457,-.5209;1.5805,-.7956,-1.1886;-.1362,1.2228,-1.922;1.7719,1.8695,1.4903;-1.8075,-.6688,2.0998;-2.4264,1.7948,.8793;-2.8038,.4654,-1.5777;3.4375,1.1947,-.5291;-.1649,2.7266,.1059;-2.6,-1.8673,-.3691; 0.5334831 0.4310086 0.3375826 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -8.17898372e-01 4.60251902e-01 -4.92867161e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000098743 -0.000856776 -0.000135986 -0.001364952 -0.002120190 0.001315644 0.000267903 0.003766023 0.001715481 -0.001070904 -0.000386527 -0.002971785 0.000010320 0.000397861 -0.000345601 -0.000687460 -0.000288151 -0.000354583 -0.001261953 0.000366269 0.000905990 -0.000767177 0.001036010 -0.000381058 0.001316323 0.001697262 -0.001356562 -0.000276834 0.001056030 -0.000232605 0.000158468 0.001223806 0.000504650 0.002012104 0.001024600 -0.000374337 0.000324533 -0.000983300 -0.001007569 -0.000135644 0.000813456 0.001254118 -0.001907395 0.001302515 -0.000145613 0.000159997 -0.001408353 -0.000997291 -0.001486936 0.000262023 -0.001858946 0.001395264 -0.001578857 0.000483317 -0.001079484 0.000320396 0.000183393 0.000819857 0.000432572 0.000837833 -0.000454126 0.000742705 0.001720870 -0.000433696 0.000422366 0.000397546 0.002392929 -0.000777744 -0.000046158 0.001256021 -0.001022203 -0.000172834 -0.001096511 -0.002618060 0.000715911 -0.000877074 -0.001516968 -0.000141672 0.000031895 -0.000581644 -0.000053061 0.002006507 0.000380710 0.001616907 -0.000510911 0.001411417 0.001610286 0.001127789 -0.001670027 0.000118827 0.000032404 -0.000847222 -0.002805109 0.003766023 0.001190023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99450609807 -1012.99450625654 -0.000000158466 -1012.99450625702 -0.000000000488 -1012.99450625840 -0.000000001377 -1012.99450625854 -0.000000000136 -1012.99450625851 0.000000000030 -1012.99450626 6 1.009874972361e+03 -4.613173515350e+03 1.484536500373e+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) PT52199S Wed Mar 13 09:53:20 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.897661 -0.454751 -0.327590 -0.433816 0.288821 0.366788 0.310315 0.414597 0.402117 0.373811 0.259207 0.290783 0.323847 0.353205 0.415951 0.308061 0.352150 0.264209 0.452331 0.484478 0.309051 0.307459 -0.781420 -0.652773 -0.612998 -0.668292 -0.611969 -0.779288 -0.629825 -0.642791 -0.579330 -0.00000 -24.66514 -24.64706 -24.63172 -19.18635 -19.17008 -19.15658 -19.14714 -19.14683 -19.14402 -19.14197 -19.14141 -19.13870 -6.86285 -1.20561 -1.16616 -1.15285 -1.09451 -1.06017 -1.04914 -1.04233 -1.03786 -1.03445 -1.02652 -1.02262 -1.01916 -0.59842 -0.59502 -0.58264 -0.57753 -0.57343 -0.56413 -0.55880 -0.55613 -0.55277 -0.54978 -0.52726 -0.50885 -0.50185 -0.46581 -0.45335 -0.45119 -0.44012 -0.43593 -0.42675 -0.42137 -0.41903 -0.41367 -0.40488 -0.39755 -0.39248 -0.39084 -0.37053 -0.36672 -0.36376 -0.35502 -0.34959 -0.34521 -0.34433 -0.33673 -0.33465 -0.33253 -0.02556 -0.00532 0.00853 0.02114 0.04655 0.04964 0.05753 0.06617 0.07534 0.08908 0.09733 0.10252 0.10823 0.11516 0.11577 0.12484 0.13338 0.14346 0.14771 0.14946 0.15528 0.16100 0.16604 0.16894 0.17016 0.18251 0.18766 0.19576 0.20158 0.20334 0.20953 0.21466 0.21823 0.22044 0.22423 0.22876 0.23228 0.23725 0.24425 0.24470 0.24720 0.25025 0.25972 0.26136 0.26920 0.27356 0.27534 0.27818 0.28979 0.29039 0.29593 0.29673 0.31084 0.31343 0.32317 0.33108 0.34335 0.35519 0.36461 0.36708 0.38023 0.38936 0.39689 0.41157 0.42417 0.42809 0.44754 0.45734 0.46056 0.47582 0.48025 0.48978 0.49510 0.50277 0.51582 0.52220 0.52556 0.53720 0.54520 0.55547 0.57100 0.57388 0.57711 0.58331 0.58678 0.59713 0.61295 0.61944 0.62956 0.63380 0.63855 0.65285 0.66304 0.67495 0.68422 0.76290 0.90535 0.92528 0.92779 0.94275 0.94774 0.96207 0.96440 0.97299 0.98616 0.98850 0.99809 0.99983 1.01360 1.01861 1.03118 1.04090 1.04399 1.05038 1.05135 1.06253 1.07010 1.08419 1.08952 1.10412 1.10932 1.11360 1.14421 1.17063 1.19321 1.20295 1.21005 1.24061 1.25903 1.27497 1.29134 1.29460 1.30487 1.31767 1.32389 1.33572 1.33998 1.35183 1.36236 1.37295 1.37903 1.38323 1.39115 1.39761 1.40306 1.40787 1.42140 1.43029 1.45077 1.45579 1.46025 1.46892 1.48024 1.48531 1.50595 1.52168 1.52771 1.54044 1.54993 1.55171 1.56384 1.59013 1.59118 1.60879 1.61886 1.62956 1.63953 1.67155 1.68109 1.68818 1.69645 1.70353 1.73031 1.74253 1.76249 1.77261 1.78223 1.79755 1.81270 1.82446 1.87357 1.98359 1.99461 2.00926 2.01490 2.02907 2.06303 2.09675 2.12675 2.15151 2.16701 2.19443 2.20489 2.21972 2.22852 2.25201 2.27739 2.28199 2.29530 2.34422 2.37636 2.38047 2.38244 2.41932 2.44634 2.46208 2.47354 2.49443 2.51079 2.61019 2.61762 2.63831 2.66353 2.68006 2.69412 2.71029 2.72647 2.73965 2.75048 2.77257 2.81178 2.84716 2.85111 2.91932 3.04629 3.05842 3.05896 3.08809 3.09893 3.11106 3.12448 3.12687 3.13416 3.13859 3.14798 3.16089 3.16556 3.16725 3.17326 3.17638 3.22377 3.27148 3.27699 3.29418 3.29948 3.30075 3.32886 3.33333 3.33793 3.34056 3.49523 3.50857 3.64397 3.65730 3.67231 3.70335 3.71851 3.72073 3.75684 3.78805 3.79339 3.82064 3.82180 3.83463 3.83752 3.85178 3.86764 3.87044 3.88124 3.88955 3.89266 3.90455 3.90832 3.91580 3.92860 3.93137 3.96307 3.97836 4.08729 4.21853 4.24996 4.35881 4.65998 4.66211 4.95052 4.96065 4.97630 4.99049 4.99642 5.00508 5.01864 5.13246 5.19490 5.31604 5.34893 5.35826 5.38434 5.39596 5.41812 5.44286 5.47029 5.55162 5.59855 5.62914 5.63798 5.64716 5.66723 5.68040 5.70773 5.74370 5.75157 6.33217 6.35071 6.39059 6.41806 6.43763 6.49200 6.58488 6.63950 6.68441 14.55932 49.86707 49.87820 49.88237 49.90054 49.91276 49.92425 49.93000 49.94445 49.96094 66.83258 66.85079 66.85175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.941453 -0.485257 -0.325756 -0.437318 0.290178 0.372708 0.315526 0.405285 0.374670 0.379693 0.270748 0.295325 0.327683 0.359919 0.417303 0.314901 0.338262 0.270221 0.448654 0.479109 0.314483 0.308759 -0.798645 -0.662384 -0.593935 -0.672891 -0.620828 -0.784479 -0.623985 -0.627828 -0.591575 -0.00000 -9.21512648e-01 4.20356105e-01 -6.53272705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3423 1.0684 -1.6605 3.0635 -80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275 1.3272 -14.8901 13.5628 5.1470 -8.1103 -4.0275 -22.4420 0.2806 17.7106 10.4353 20.8337 -52.5492 -19.5960 -27.5672 -11.0587 13.1776 -1934.1881 -1535.8542 -635.2936 28.3776 -5.4153 35.0334 -23.6145 -48.8396 -36.1380 -609.8516 -318.4178 -358.7156 -76.6640 -46.2181 4.3703 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9945063 3.59E-9 4.583E-6 8.6559649,-9.060126,0.4041611,3.2283533,-8.3464499,3.7281229 C01 [X(B1F3H18O9)] 0.05747 1.0503752 0.588268 0.000016456 -0.000000307 0.000012353 -0.000005280 -0.000003643 0.000000273 -0.000000006 0.000002606 -0.000001119 -0.000012059 -0.000002818 -0.000008254 -0.000007303 0.000005251 -0.000002330 -0.000000660 -0.000003691 0.000004487 0.000000997 -0.000000601 0.000002592 -0.000003259 -0.000004811 0.000003266 0.000000800 0.000001095 0.000000418 -0.000001878 0.000003058 -0.000007375 -0.000001319 -0.000004775 -0.000004358 0.000005587 0.000005339 -0.000004953 -0.000000477 0.000000928 -0.000000534 0.000001654 -0.000001611 0.000002600 -0.000002905 -0.000003794 0.000000916 0.000002073 0.000000803 -0.000001364 0.000007538 0.000000978 0.000007177 0.000000887 0.000000214 -0.000001706 0.000003442 0.000000175 0.000000562 -0.000003124 0.000007009 0.000002362 0.000000054 0.000005290 0.000004548 -0.000004608 0.000007292 0.000004487 0.000002575 -0.000007202 -0.000000267 0.000000735 0.000003465 -0.000001537 0.000009357 -0.000002330 0.000005535 -0.000003577 -0.000000128 0.000003614 -0.000002001 0.000000032 -0.000002524 -0.000005137 0.000007028 -0.000001841 -0.000002485 -0.000004058 -0.000004171 0.000001283 -0.000005131 -0.000008641 0.000002641 -0.000005666 -0.000004215 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0443,-1.9283,.5076;.3956,-1.0665,-.6143;.0141,-3.2384,.0841;1.0358,-1.7472,1.5064;-1.5101,-1.9492,1.7736;-.799,1.7006,1.5421;3.3233,.0301,-1.5179;-1.4725,1.6965,-.3453;-2.2004,-.6617,-2.2253;-1.4267,.307,1.1531;-.672,-.7235,-2.2021;1.9367,-.2826,-.8771;1.123,2.896,.0476;1.78,2.0247,-1.0506;1.4903,1.8055,2.0133;.9352,3.1707,2.5821;-2.6244,-1.555,-.243;-4.0776,-1.2011,-.6883;-.3091,2.3158,-1.2947;-1.3281,1.1203,-1.9049;2.8952,.5186,1.0319;2.0676,-.3096,2.0096;-1.2599,-1.4525,.9871;-1.5534,1.2794,1.0836;-1.4021,-.2119,-2.5846;2.6587,.3754,-.9135;1.1396,2.7491,-.9183;.8172,2.5303,1.8736;-3.2146,-1.465,-1.0188;-1.2732,1.9794,-1.326;2.5397,.5372,1.9361; Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF45 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0443,-1.9283,.5076;.3956,-1.0665,-.6143;.0141,-3.2384,.0841;1.0358,-1.7472,1.5064;-1.5101,-1.9492,1.7736;-.799,1.7006,1.5421;3.3233,.0301,-1.5179;-1.4725,1.6965,-.3453;-2.2004,-.6617,-2.2253;-1.4267,.307,1.1531;-.672,-.7235,-2.2021;1.9367,-.2826,-.8771;1.123,2.896,.0476;1.78,2.0247,-1.0506;1.4903,1.8055,2.0133;.9352,3.1707,2.5821;-2.6244,-1.555,-.243;-4.0776,-1.2011,-.6883;-.3091,2.3158,-1.2947;-1.3281,1.1203,-1.9049;2.8952,.5186,1.0319;2.0676,-.3096,2.0096;-1.2599,-1.4525,.9871;-1.5534,1.2794,1.0836;-1.4021,-.2119,-2.5846;2.6587,.3754,-.9135;1.1396,2.7491,-.9183;.8172,2.5303,1.8736;-3.2146,-1.465,-1.0188;-1.2732,1.9794,-1.326;2.5397,.5372,1.9361; Optimization 9-agua-BF3/ CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF45/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 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 12 22 23 24 28 26 24 30 25 29 23 24 25 26 27 28 26 27 28 31 28 23 29 29 27 30 25 30 26 31 31 1.4577 1.3772 1.4189 1.4688 1.7489 1.8397 0.9633 0.9781 1.8467 0.9625 1.4908 1.0399 0.9843 1.7691 1.7752 0.9831 0.9701 0.9775 0.9772 1.8872 1.8738 0.9759 0.999 1.648 0.9623 1.8399 0.979 0.961 1.5583 1.0217 1.4974 1.0374 1.9649 0.9718 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 24 25 2 27 26 26 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 7 12 12 14 13 13 14 6 6 6 13 13 15 9 9 17 8 8 19 15 15 21 1 1 1 1 1 1 2 4 6 9 12 13 14 21 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 12 22 28 29 26 28 27 31 31 5 10 17 10 17 17 8 10 10 11 20 20 12 14 21 14 21 21 14 19 19 13 15 16 15 16 16 17 18 18 19 20 20 21 22 22 109.3255 107.3339 105.887 110.6869 112.8948 110.4478 126.371 133.1712 162.2918 157.1427 163.3639 158.4467 162.02 151.4673 158.7791 109.2756 115.7846 114.9766 114.2235 108.9406 92.7568 106.673 107.0666 109.7277 103.0241 106.3236 104.658 106.9719 126.4179 124.3842 104.4122 95.8072 93.7118 104.881 105.3531 111.7686 93.1617 106.7906 122.5826 99.5948 124.3034 107.2904 103.6844 128.658 107.1003 103.9779 106.916 109.8549 106.936 110.9532 103.3789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 23 28 23 27 25 24 23 28 23 27 25 8 10 15 17 19 20 8 10 15 17 19 20 30 24 31 29 30 30 30 24 31 29 30 30 2 7 2 8 1 1 2 7 2 8 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.2887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0973 170.133 168.958 172.5604 173.4813 186.4133 170.7044 174.3592 171.8401 169.8337 182.5202 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 28 28 24 24 24 1 1 5 5 17 17 1 1 5 5 10 10 6 6 10 10 29 29 25 25 2 2 2 28 28 27 27 27 27 27 27 26 26 9 9 11 11 13 13 14 14 6 6 13 13 16 16 31 31 31 26 26 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 12 12 12 13 13 13 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 28 28 28 28 28 28 21 21 21 21 21 22 22 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 12 22 24 24 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 25 25 29 29 26 26 26 27 27 28 28 28 26 26 26 27 27 30 30 30 30 30 30 30 30 31 31 31 31 31 31 26 26 26 31 31 31 31 12 12 12 22 22 22 5 10 17 5 10 17 5 10 17 26 31 8 10 13 15 16 6 8 6 8 6 8 9 18 9 18 9 18 19 20 19 20 11 20 17 18 7 14 21 14 19 6 15 16 7 12 21 13 19 8 19 8 19 8 20 8 20 21 22 21 22 21 22 7 12 14 15 22 15 21 -105.5172 14.5901 132.5817 31.9939 151.2312 -82.9935 -175.8519 -45.1844 61.3118 64.5643 -164.7682 -58.272 -59.9571 70.7104 177.2066 -99.0778 -24.2885 -19.6476 97.7746 11.4909 -89.5222 146.3336 -49.4749 64.8808 81.3012 -164.3431 -167.3195 -52.9638 -47.7949 176.7186 -172.7457 51.7679 70.4777 -65.0088 14.8983 129.3187 -99.0993 15.3211 41.2196 -68.5589 -5.3902 120.2243 -163.407 -27.4102 67.9445 -65.8692 52.2227 -39.9067 67.7165 -173.5831 165.018 40.6769 -56.2936 53.7745 -59.8727 43.7094 154.1831 -63.7092 46.7645 -20.3477 -131.7431 90.6206 -20.7748 95.4508 -14.4391 1.2999 -108.59 -128.9506 121.1595 -151.8908 -36.7321 68.1781 -59.7672 57.4053 76.9572 -37.355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00035 0.00040 0.00046 0.00051 0.00094 0.00115 0.00124 0.00137 0.00214 0.00251 0.00343 0.00354 0.00372 0.00396 0.00502 0.00538 0.00612 0.00640 0.00729 0.00781 0.00821 0.00880 0.00980 0.01030 0.01086 0.01188 0.01207 0.01260 0.01300 0.01408 0.01455 0.01500 0.01531 0.01626 0.01851 0.01916 0.02052 0.02123 0.02182 0.02427 0.02505 0.02661 0.02755 0.02974 0.03102 0.03174 0.03349 0.03596 0.03767 0.04117 0.04188 0.04937 0.05646 0.05856 0.05934 0.06103 0.06409 0.06431 0.07491 0.08169 0.08366 0.10243 0.11246 0.13703 0.19531 0.23216 0.25934 0.26673 0.32162 0.33648 0.37936 0.38817 0.41399 0.42930 0.44133 0.44896 0.45777 0.46800 0.47525 0.48125 0.49072 0.50639 0.53352 0.53921 0.53936 0.54376 Angle between quadratic step and forces= 75.87 degrees. 1 2 0.00034778 0.00000015 0.00000016 0.00000005 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 R33 R34 R35 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 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.75462 2.60256 2.68141 2.77558 3.30495 3.47656 1.82033 1.84837 3.48970 1.81877 2.81711 1.96519 1.86003 3.34306 3.35459 1.85777 1.83318 1.84718 1.84655 3.56626 3.54104 1.84410 1.88786 3.11418 1.81839 3.47691 1.85002 1.81609 2.94468 1.93067 2.82960 1.96037 3.71317 1.83636 1.83730 1.90809 1.87333 1.84808 1.93185 1.97039 1.92768 2.20559 2.32428 2.83253 2.74266 2.85124 2.76542 2.82778 2.64360 2.77122 1.90722 2.02082 2.00672 1.99358 1.90137 1.61891 1.86180 1.86867 1.91511 1.79811 1.85570 1.82663 1.86701 2.20641 2.17091 1.82234 1.67215 1.63558 1.83052 1.83876 1.95073 1.62598 1.86385 2.13947 1.73826 2.16950 1.87257 1.80963 2.24550 1.86925 1.81476 1.86604 1.91733 1.86639 1.93650 1.80430 3.05937 3.09093 2.96938 2.94887 3.01175 3.02782 3.25353 2.97935 3.04314 2.99918 2.96416 3.18558 -1.84162 0.25465 2.31399 0.55840 2.63948 -1.44851 -3.06919 -0.78862 1.07009 1.12686 -2.87575 -1.01704 -1.04645 1.23413 3.09284 -1.72923 -0.42391 -0.34291 1.70649 0.20055 -1.56246 2.55400 -0.86350 1.13238 1.41897 -2.86833 -2.92028 -0.92439 -0.83418 3.08432 -3.01498 0.90352 1.23007 -1.13462 0.26002 2.25704 -1.72961 0.26740 0.71942 -1.19658 -0.09408 2.09831 -2.85199 -0.47840 1.18586 -1.14963 0.91146 -0.69650 1.18188 -3.02960 2.88011 0.70995 -0.98251 0.93854 -1.04498 0.76287 2.69100 -1.11194 0.81619 -0.35513 -2.29935 1.58163 -0.36259 1.66593 -0.25201 0.02269 -1.89525 -2.25061 2.11463 -2.65099 -0.64110 1.18993 -1.04313 1.00191 1.34316 -0.65197 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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1.12681 -2.87561 -1.01701 -1.04654 1.23422 3.09283 -1.72788 -0.42533 -0.34291 1.70641 0.20049 -1.56252 2.55408 -0.86374 1.13229 1.41901 -2.86814 -2.92066 -0.92463 -0.83404 3.08550 -3.01495 0.90459 1.23033 -1.13331 0.26017 2.25721 -1.72948 0.26756 0.71980 -1.19645 -0.09444 2.09695 -2.85330 -0.47960 1.18463 -1.14951 0.91153 -0.69656 1.18148 -3.03015 2.88009 0.70978 -0.98275 0.93899 -1.04446 0.76278 2.69092 -1.11209 0.81605 -0.35520 -2.29942 1.58154 -0.36268 1.66619 -0.25184 0.02282 -1.89522 -2.25022 2.11493 -2.65127 -0.64136 1.18980 -1.04314 1.00201 1.34426 -0.65090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002728 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.608563e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.8022765444 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) -0.0347401863 0.000000 1.457680 0.000000 1.377216 2.313068 0.000000 1.418942 2.317482 2.300173 0.000000 2.004823 3.180098 2.615293 2.567815 0.000000 3.866588 3.706010 5.213563 3.905782 3.725690 0.000000 4.323191 3.254325 4.919389 4.187852 6.173622 5.398864 0.000000 4.020884 3.346142 5.171829 4.645350 4.216934 2.003932 5.210738 0.000000 3.756615 3.081956 4.108103 5.057395 4.257446 4.662453 5.611650 3.102583 0.000000 2.752611 2.886359 3.973463 3.226133 2.341440 1.577206 5.456498 2.044061 3.598788 0.000000 3.050776 1.943824 3.467261 4.209223 4.243910 4.462213 4.122975 3.153561 1.529781 3.590086 0.000000 2.864801 1.748906 3.654741 2.939057 4.656669 4.155730 1.559176 3.977752 4.367738 3.972644 2.958958 0.000000 4.964763 4.082768 6.233926 4.867716 5.778230 2.712208 3.937761 2.886073 5.372968 3.798111 4.624289 3.408959 0.000000 4.589890 3.415091 5.666259 4.617308 5.881577 3.671246 2.564945 3.344191 4.943741 4.253182 3.858896 2.319166 1.548191 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3.912141 2.631209 4.728741 6.161842 4.328771 4.972599 2.281464 3.124359 2.801593 2.143146 3.643959 6.032522 7.384863 4.348625 5.179097 0.000000 2.994993 3.202158 4.062364 1.839714 3.942616 3.532321 3.759724 4.701339 6.022891 3.650188 5.041383 2.889858 3.875258 3.859642 2.192484 3.704384 5.351666 6.770299 4.843582 5.375792 1.525399 0.000000 1.468776 2.335444 2.372330 2.372105 0.963277 3.234668 5.429495 3.425921 3.439409 1.775173 3.323822 3.881065 5.046826 5.048227 4.385433 5.360657 1.839901 3.287708 4.506804 3.871422 4.599234 3.663976 0.000000 3.629538 3.490682 4.885333 4.005299 3.301784 0.978113 5.666629 1.490751 3.890511 0.983088 3.947675 4.297101 3.293834 4.027595 3.225702 3.466293 3.307685 3.957778 2.877347 3.001271 4.513471 4.061275 2.749325 0.000000 3.821023 2.800729 4.276366 5.003691 4.692999 4.588136 4.850323 2.943043 0.984285 3.773662 0.970078 3.750717 4.791998 4.181009 5.794535 6.602970 2.963335 3.425344 3.040969 1.497361 5.663861 5.758071 3.783711 3.962666 0.000000 3.763154 2.700017 4.587845 3.604857 5.477476 4.443141 0.962454 4.374310 5.138778 4.578797 3.736514 0.977485 3.104136 1.873840 3.460698 4.796170 5.664489 6.921892 3.566220 4.175129 1.964924 3.059915 4.723225 4.748343 4.430226 0.000000 5.011107 3.899396 6.174305 5.109464 6.028396 3.303152 3.538542 2.873908 4.949574 4.103723 4.121827 3.135044 0.977154 0.975856 3.099605 3.531592 5.757538 6.547979 1.558258 3.117046 3.443893 4.334690 5.200209 3.663309 4.243144 2.818184 0.000000 4.726777 4.393750 6.093081 4.298779 5.048981 1.846669 4.902499 3.295633 6.008043 3.239912 5.423689 4.090568 1.887185 3.119895 0.999012 0.962251 5.745784 6.666703 3.369417 4.568108 3.012295 3.106014 4.578577 2.794320 5.685099 3.975289 2.818962 0.000000 3.628417 3.654597 3.845237 4.952016 3.307201 4.734442 6.725262 3.672065 1.769071 3.324778 2.900800 5.287196 6.242625 6.093054 6.482808 7.188680 0.978987 0.961031 4.776301 3.320880 6.743184 6.197483 2.800816 3.835604 2.703239 6.155775 6.060406 6.370569 0.000000 4.513074 3.545268 5.556117 5.219300 5.009713 2.920337 4.996474 1.039936 2.940059 2.994391 2.904207 3.952430 2.910119 3.065925 4.338018 4.644299 3.935759 4.287905 1.021668 1.037382 5.006930 5.246616 4.138632 2.524810 2.530248 4.266451 2.565273 3.861448 3.965732 0.000000 3.787600 3.697783 4.905479 2.768506 4.754926 3.557481 3.577862 4.758795 6.420539 4.049432 5.387833 2.991620 3.337250 3.422009 1.647956 3.150720 5.982737 7.327809 4.660147 5.482039 0.971761 0.972260 4.392810 4.246236 6.044418 2.856623 3.872990 2.635068 6.771433 5.221029 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1612,-1.5853,-.0234;.6292,-.627,.9376;2.2,-2.2811,.5542;.1035,-2.4637,-.3744;1.8819,-1.3903,-1.884;-1.0564,.8981,-1.9894;-1.854,-.9695,3.0129;-.0974,2.161,-.7641;2.5231,1.803,.8578;.4322,.4425,-1.736;1.533,.942,1.6444;-.8776,-.7654,1.8146;-2.7745,1.4404,.0379;-2.3206,1.0142,1.4553;-2.7923,-.464,-1.2115;-3.5147,.5091,-2.2247;2.8961,.446,-.853;3.7465,1.6752,-1.3019;-1.0534,2.4379,.5196;.6201,2.4341,.7178;-2.5846,-1.6318,.5735;-1.7174,-2.2457,-.5209;1.5805,-.7956,-1.1886;-.1362,1.2228,-1.922;1.7719,1.8695,1.4903;-1.8075,-.6688,2.0998;-2.4264,1.7948,.8793;-2.8038,.4654,-1.5777;3.4375,1.1947,-.5291;-.1649,2.7266,.1059;-2.6,-1.8673,-.3691; 0.5334831 0.4310086 0.3375826 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= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99450625854 -1012.99450626 1 1.009874974489e+03 -4.613173520705e+03 1.484536503599e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.21% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.44D+01 1.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.72D+00 1.73D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.07D-02 2.00D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-04 9.88D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-07 3.22D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.50D-10 1.04D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.22D-13 3.78D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.778 0.725 90.763 -0.127 0.141 89.952 112.541 0.106 108.225 0.145 0.070 111.067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19963.300S Wed Mar 13 10:35:55 2024 -24.66514 -24.64706 -24.63172 -19.18635 -19.17008 -19.15658 -19.14714 -19.14683 -19.14402 -19.14197 -19.14141 -19.13870 -6.86285 -1.20561 -1.16616 -1.15285 -1.09451 -1.06017 -1.04914 -1.04233 -1.03786 -1.03445 -1.02652 -1.02262 -1.01916 -0.59842 -0.59502 -0.58264 -0.57753 -0.57343 -0.56413 -0.55880 -0.55613 -0.55277 -0.54978 -0.52726 -0.50885 -0.50185 -0.46581 -0.45335 -0.45119 -0.44012 -0.43593 -0.42675 -0.42137 -0.41903 -0.41367 -0.40488 -0.39755 -0.39248 -0.39084 -0.37053 -0.36672 -0.36376 -0.35502 -0.34959 -0.34521 -0.34433 -0.33673 -0.33465 -0.33253 -0.02556 -0.00532 0.00853 0.02114 0.04655 0.04964 0.05753 0.06617 0.07534 0.08908 0.09733 0.10252 0.10823 0.11516 0.11577 0.12484 0.13338 0.14346 0.14771 0.14946 0.15528 0.16100 0.16604 0.16894 0.17016 0.18251 0.18766 0.19576 0.20158 0.20334 0.20953 0.21466 0.21823 0.22044 0.22423 0.22876 0.23228 0.23725 0.24425 0.24470 0.24720 0.25025 0.25972 0.26136 0.26920 0.27356 0.27534 0.27818 0.28979 0.29039 0.29593 0.29673 0.31084 0.31343 0.32317 0.33108 0.34335 0.35519 0.36461 0.36708 0.38023 0.38936 0.39689 0.41157 0.42417 0.42809 0.44754 0.45734 0.46056 0.47582 0.48025 0.48978 0.49510 0.50277 0.51582 0.52220 0.52556 0.53720 0.54520 0.55547 0.57100 0.57388 0.57711 0.58331 0.58678 0.59713 0.61295 0.61944 0.62956 0.63380 0.63855 0.65285 0.66304 0.67495 0.68422 0.76290 0.90535 0.92528 0.92779 0.94275 0.94774 0.96207 0.96440 0.97299 0.98616 0.98850 0.99809 0.99983 1.01360 1.01861 1.03118 1.04090 1.04399 1.05038 1.05135 1.06253 1.07010 1.08419 1.08952 1.10412 1.10932 1.11360 1.14421 1.17063 1.19321 1.20295 1.21005 1.24061 1.25903 1.27497 1.29134 1.29460 1.30487 1.31767 1.32389 1.33572 1.33998 1.35183 1.36236 1.37295 1.37903 1.38323 1.39115 1.39761 1.40306 1.40787 1.42140 1.43029 1.45077 1.45579 1.46025 1.46892 1.48024 1.48531 1.50595 1.52168 1.52771 1.54044 1.54993 1.55171 1.56384 1.59013 1.59118 1.60879 1.61886 1.62956 1.63953 1.67155 1.68109 1.68818 1.69645 1.70353 1.73031 1.74253 1.76249 1.77261 1.78223 1.79755 1.81270 1.82446 1.87357 1.98359 1.99461 2.00926 2.01490 2.02907 2.06303 2.09675 2.12675 2.15151 2.16701 2.19443 2.20489 2.21972 2.22852 2.25201 2.27739 2.28199 2.29530 2.34422 2.37636 2.38047 2.38244 2.41932 2.44634 2.46208 2.47354 2.49443 2.51079 2.61019 2.61762 2.63831 2.66353 2.68006 2.69412 2.71029 2.72647 2.73965 2.75048 2.77257 2.81178 2.84716 2.85111 2.91932 3.04629 3.05842 3.05896 3.08809 3.09893 3.11106 3.12448 3.12687 3.13416 3.13859 3.14798 3.16089 3.16556 3.16725 3.17326 3.17638 3.22377 3.27148 3.27699 3.29418 3.29948 3.30075 3.32886 3.33333 3.33793 3.34056 3.49523 3.50857 3.64397 3.65730 3.67231 3.70335 3.71851 3.72073 3.75684 3.78805 3.79339 3.82064 3.82180 3.83463 3.83752 3.85178 3.86764 3.87044 3.88124 3.88955 3.89266 3.90455 3.90832 3.91580 3.92860 3.93137 3.96307 3.97836 4.08729 4.21853 4.24996 4.35881 4.65998 4.66211 4.95052 4.96065 4.97630 4.99049 4.99642 5.00508 5.01864 5.13246 5.19490 5.31604 5.34893 5.35826 5.38434 5.39596 5.41812 5.44286 5.47029 5.55162 5.59855 5.62914 5.63798 5.64716 5.66723 5.68040 5.70773 5.74370 5.75157 6.33217 6.35071 6.39059 6.41806 6.43763 6.49200 6.58488 6.63950 6.68441 14.55932 49.86707 49.87820 49.88237 49.90054 49.91276 49.92425 49.93000 49.94445 49.96094 66.83258 66.85079 66.85175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.941453 -0.485257 -0.325756 -0.437318 0.290178 0.372708 0.315526 0.405285 0.374670 0.379693 0.270748 0.295325 0.327683 0.359919 0.417303 0.314901 0.338262 0.270221 0.448654 0.479109 0.314483 0.308759 -0.798645 -0.662384 -0.593935 -0.672891 -0.620828 -0.784479 -0.623985 -0.627828 -0.591576 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.941453 -0.485257 -0.325756 -0.437318 -0.508467 0.090017 0.051483 -0.062040 0.066775 -0.052275 -0.015501 0.705220 0.031666 0.00000 -9.21512442e-01 4.20356084e-01 -6.53272758e-01 9.87779643e+01 7.24675153e-01 9.07632026e+01 -1.26986841e-01 1.41006655e-01 8.99519214e+01 -3.1798 -1.9494 -0.0010 -0.0008 -0.0004 3.9945 30.4163 41.4507 49.5505 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 30.4154 41.4425 49.5470 53.8573 75.9649 77.6270 81.2848 87.7662 91.8242 121.5826 138.0535 155.7866 169.3825 172.8603 177.9758 180.2109 185.1226 207.4773 217.5451 235.8170 250.2491 299.7537 315.7958 322.3951 325.2991 359.9843 362.6409 363.4161 378.8991 384.3167 404.5259 440.5623 459.1962 485.2033 497.5293 502.6741 512.8338 534.8153 569.4292 608.2846 629.2016 670.1490 674.3206 706.4961 722.9472 736.3553 757.0660 791.2717 805.7564 839.3050 856.7871 918.0321 931.0106 1016.4198 1038.4522 1064.6175 1081.8576 1118.7318 1170.1016 1412.9752 1626.8744 1644.7494 1651.4490 1689.9542 1700.3266 1723.7058 1726.4647 1791.7115 1845.4070 2399.3623 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.8022765444 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) -0.0347401863 0.000000 1.457680 0.000000 1.377216 2.313068 0.000000 1.418942 2.317482 2.300173 0.000000 2.004823 3.180098 2.615293 2.567815 0.000000 3.866588 3.706010 5.213563 3.905782 3.725690 0.000000 4.323191 3.254325 4.919389 4.187852 6.173622 5.398864 0.000000 4.020884 3.346142 5.171829 4.645350 4.216934 2.003932 5.210738 0.000000 3.756615 3.081956 4.108103 5.057395 4.257446 4.662453 5.611650 3.102583 0.000000 2.752611 2.886359 3.973463 3.226133 2.341440 1.577206 5.456498 2.044061 3.598788 0.000000 3.050776 1.943824 3.467261 4.209223 4.243910 4.462213 4.122975 3.153561 1.529781 3.590086 0.000000 2.864801 1.748906 3.654741 2.939057 4.656669 4.155730 1.559176 3.977752 4.367738 3.972644 2.958958 0.000000 4.964763 4.082768 6.233926 4.867716 5.778230 2.712208 3.937761 2.886073 5.372968 3.798111 4.624289 3.408959 0.000000 4.589890 3.415091 5.666259 4.617308 5.881577 3.671246 2.564945 3.344191 4.943741 4.253182 3.858896 2.319166 1.548191 0.000000 4.277772 4.043717 5.598432 3.617331 4.812270 2.339672 4.356768 3.788551 6.138012 3.390332 5.370406 3.593642 2.277713 3.085370 0.000000 5.576423 5.335010 6.940094 5.035107 5.731155 2.499990 5.690041 4.066885 6.901523 3.977559 6.374650 4.989457 2.556216 3.901721 1.579677 0.000000 2.797268 3.081677 3.146791 4.061298 2.337455 4.137367 6.285943 3.451059 2.215281 2.617375 2.888086 4.777523 5.825669 5.732807 5.771898 6.556188 0.000000 4.353038 4.475791 4.635600 5.591175 3.634901 4.913613 7.548320 3.911552 2.485404 3.562628 3.757290 6.086936 6.661309 6.696852 6.880382 7.411829 1.560542 0.000000 4.624488 3.521335 5.731912 5.114975 5.389591 2.943813 4.297496 1.624361 3.648157 3.358053 3.192557 3.459722 2.046777 2.123286 3.800192 4.160402 4.631427 5.190178 0.000000 4.122853 3.069030 4.975523 5.044559 4.794458 3.535344 4.793081 1.668960 2.009821 3.165914 1.979464 3.699087 3.601818 3.347784 4.874986 5.427691 3.405858 3.798543 1.685202 0.000000 3.793410 3.386874 4.828520 2.969272 5.103654 3.912141 2.631209 4.728741 6.161842 4.328771 4.972599 2.281464 3.124359 2.801593 2.143146 3.643959 6.032522 7.384863 4.348625 5.179097 0.000000 2.994993 3.202158 4.062364 1.839714 3.942616 3.532321 3.759724 4.701339 6.022891 3.650188 5.041383 2.889858 3.875258 3.859642 2.192484 3.704384 5.351666 6.770299 4.843582 5.375792 1.525399 0.000000 1.468776 2.335444 2.372330 2.372105 0.963277 3.234668 5.429495 3.425921 3.439409 1.775173 3.323822 3.881065 5.046826 5.048227 4.385433 5.360657 1.839901 3.287708 4.506804 3.871422 4.599234 3.663976 0.000000 3.629538 3.490682 4.885333 4.005299 3.301784 0.978113 5.666629 1.490751 3.890511 0.983088 3.947675 4.297101 3.293834 4.027595 3.225702 3.466293 3.307685 3.957778 2.877347 3.001271 4.513471 4.061275 2.749325 0.000000 3.821023 2.800729 4.276366 5.003691 4.692999 4.588136 4.850323 2.943043 0.984285 3.773662 0.970078 3.750717 4.791998 4.181009 5.794535 6.602970 2.963335 3.425344 3.040969 1.497361 5.663861 5.758071 3.783711 3.962666 0.000000 3.763154 2.700017 4.587845 3.604857 5.477476 4.443141 0.962454 4.374310 5.138778 4.578797 3.736514 0.977485 3.104136 1.873840 3.460698 4.796170 5.664489 6.921892 3.566220 4.175129 1.964924 3.059915 4.723225 4.748343 4.430226 0.000000 5.011107 3.899396 6.174305 5.109464 6.028396 3.303152 3.538542 2.873908 4.949574 4.103723 4.121827 3.135044 0.977154 0.975856 3.099605 3.531592 5.757538 6.547979 1.558258 3.117046 3.443893 4.334690 5.200209 3.663309 4.243144 2.818184 0.000000 4.726777 4.393750 6.093081 4.298779 5.048981 1.846669 4.902499 3.295633 6.008043 3.239912 5.423689 4.090568 1.887185 3.119895 0.999012 0.962251 5.745784 6.666703 3.369417 4.568108 3.012295 3.106014 4.578577 2.794320 5.685099 3.975289 2.818962 0.000000 3.628417 3.654597 3.845237 4.952016 3.307201 4.734442 6.725262 3.672065 1.769071 3.324778 2.900800 5.287196 6.242625 6.093054 6.482808 7.188680 0.978987 0.961031 4.776301 3.320880 6.743184 6.197483 2.800816 3.835604 2.703239 6.155775 6.060406 6.370569 0.000000 4.513074 3.545268 5.556117 5.219300 5.009713 2.920337 4.996474 1.039936 2.940059 2.994391 2.904207 3.952430 2.910119 3.065925 4.338018 4.644299 3.935759 4.287905 1.021668 1.037382 5.006930 5.246616 4.138632 2.524810 2.530248 4.266451 2.565273 3.861448 3.965732 0.000000 3.787600 3.697783 4.905479 2.768506 4.754926 3.557481 3.577862 4.758795 6.420539 4.049432 5.387833 2.991620 3.337250 3.422009 1.647956 3.150720 5.982737 7.327809 4.660147 5.482039 0.971761 0.972260 4.392810 4.246236 6.044418 2.856623 3.872990 2.635068 6.771433 5.221029 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1612,-1.5853,-.0234;.6292,-.627,.9376;2.2,-2.2811,.5542;.1035,-2.4637,-.3744;1.8819,-1.3903,-1.884;-1.0564,.8981,-1.9894;-1.854,-.9695,3.0129;-.0974,2.161,-.7641;2.5231,1.803,.8578;.4322,.4425,-1.736;1.533,.942,1.6444;-.8776,-.7654,1.8146;-2.7745,1.4404,.0379;-2.3206,1.0142,1.4553;-2.7923,-.464,-1.2115;-3.5147,.5091,-2.2247;2.8961,.446,-.853;3.7465,1.6752,-1.3019;-1.0534,2.4379,.5196;.6201,2.4341,.7178;-2.5846,-1.6318,.5735;-1.7174,-2.2457,-.5209;1.5805,-.7956,-1.1886;-.1362,1.2228,-1.922;1.7719,1.8695,1.4903;-1.8075,-.6688,2.0998;-2.4264,1.7948,.8793;-2.8038,.4654,-1.5777;3.4375,1.1947,-.5291;-.1649,2.7266,.1059;-2.6,-1.8673,-.3691; 0.5334831 0.4310086 0.3375826 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= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99450625854 -1012.99450626 1 1.009874971522e+03 -4.613173519567e+03 1.484536505429e+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. PT164.200S Wed Mar 13 10:36:16 2024 -24.66514 -24.64706 -24.63172 -19.18635 -19.17008 -19.15659 -19.14714 -19.14683 -19.14402 -19.14197 -19.14141 -19.13870 -6.86285 -1.20561 -1.16616 -1.15285 -1.09451 -1.06017 -1.04914 -1.04233 -1.03786 -1.03445 -1.02652 -1.02262 -1.01916 -0.59842 -0.59502 -0.58264 -0.57753 -0.57343 -0.56413 -0.55880 -0.55613 -0.55277 -0.54978 -0.52726 -0.50885 -0.50185 -0.46581 -0.45335 -0.45119 -0.44012 -0.43593 -0.42675 -0.42137 -0.41903 -0.41367 -0.40488 -0.39755 -0.39248 -0.39084 -0.37053 -0.36672 -0.36376 -0.35502 -0.34959 -0.34521 -0.34433 -0.33673 -0.33465 -0.33253 -0.02556 -0.00532 0.00853 0.02114 0.04655 0.04964 0.05753 0.06617 0.07534 0.08908 0.09733 0.10252 0.10823 0.11516 0.11577 0.12484 0.13338 0.14346 0.14771 0.14946 0.15528 0.16100 0.16604 0.16894 0.17016 0.18251 0.18766 0.19576 0.20158 0.20334 0.20953 0.21466 0.21823 0.22044 0.22423 0.22876 0.23228 0.23725 0.24425 0.24470 0.24720 0.25025 0.25972 0.26136 0.26920 0.27356 0.27534 0.27818 0.28979 0.29039 0.29593 0.29673 0.31084 0.31343 0.32317 0.33108 0.34335 0.35519 0.36461 0.36708 0.38023 0.38936 0.39689 0.41157 0.42417 0.42809 0.44754 0.45734 0.46056 0.47582 0.48025 0.48978 0.49510 0.50277 0.51582 0.52220 0.52556 0.53720 0.54520 0.55547 0.57100 0.57388 0.57711 0.58331 0.58678 0.59713 0.61295 0.61944 0.62956 0.63380 0.63855 0.65285 0.66304 0.67495 0.68422 0.76290 0.90535 0.92528 0.92779 0.94275 0.94774 0.96207 0.96440 0.97299 0.98616 0.98850 0.99809 0.99983 1.01360 1.01861 1.03118 1.04090 1.04399 1.05038 1.05135 1.06253 1.07010 1.08419 1.08952 1.10412 1.10932 1.11360 1.14421 1.17063 1.19321 1.20295 1.21005 1.24061 1.25903 1.27497 1.29134 1.29460 1.30487 1.31767 1.32389 1.33572 1.33998 1.35183 1.36236 1.37295 1.37903 1.38323 1.39115 1.39761 1.40306 1.40787 1.42140 1.43029 1.45077 1.45579 1.46025 1.46892 1.48024 1.48531 1.50595 1.52168 1.52771 1.54044 1.54993 1.55171 1.56384 1.59013 1.59118 1.60879 1.61886 1.62956 1.63953 1.67155 1.68109 1.68818 1.69645 1.70353 1.73031 1.74253 1.76249 1.77261 1.78223 1.79755 1.81270 1.82446 1.87357 1.98359 1.99461 2.00926 2.01490 2.02907 2.06303 2.09675 2.12675 2.15151 2.16701 2.19443 2.20489 2.21972 2.22852 2.25201 2.27739 2.28199 2.29530 2.34422 2.37636 2.38047 2.38244 2.41932 2.44634 2.46208 2.47354 2.49443 2.51079 2.61019 2.61762 2.63831 2.66353 2.68006 2.69412 2.71029 2.72647 2.73965 2.75048 2.77257 2.81178 2.84716 2.85111 2.91932 3.04629 3.05842 3.05896 3.08809 3.09893 3.11106 3.12448 3.12687 3.13416 3.13859 3.14798 3.16089 3.16556 3.16725 3.17326 3.17638 3.22377 3.27148 3.27699 3.29418 3.29948 3.30075 3.32886 3.33333 3.33793 3.34056 3.49523 3.50857 3.64397 3.65730 3.67231 3.70335 3.71851 3.72073 3.75684 3.78805 3.79339 3.82064 3.82180 3.83463 3.83752 3.85178 3.86764 3.87044 3.88124 3.88955 3.89266 3.90455 3.90832 3.91580 3.92860 3.93137 3.96307 3.97836 4.08729 4.21853 4.24996 4.35881 4.65998 4.66211 4.95052 4.96065 4.97630 4.99049 4.99642 5.00508 5.01864 5.13246 5.19490 5.31604 5.34893 5.35826 5.38434 5.39596 5.41812 5.44286 5.47029 5.55162 5.59855 5.62914 5.63798 5.64716 5.66723 5.68040 5.70773 5.74370 5.75157 6.33217 6.35071 6.39059 6.41806 6.43763 6.49200 6.58488 6.63950 6.68441 14.55932 49.86707 49.87820 49.88237 49.90054 49.91276 49.92425 49.93000 49.94445 49.96094 66.83258 66.85079 66.85175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.941453 -0.485257 -0.325756 -0.437318 0.290178 0.372708 0.315526 0.405285 0.374670 0.379693 0.270748 0.295325 0.327683 0.359919 0.417303 0.314901 0.338262 0.270221 0.448654 0.479109 0.314483 0.308759 -0.798645 -0.662384 -0.593935 -0.672891 -0.620827 -0.784479 -0.623985 -0.627828 -0.591575 -0.00000 -2.3423 1.0684 -1.6605 3.0635 -80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275 1.3272 -14.8901 13.5628 5.1470 -8.1103 -4.0275 -22.4420 0.2806 17.7106 10.4353 20.8337 -52.5492 -19.5960 -27.5672 -11.0587 13.1776 -1934.1880 -1535.8542 -635.2936 28.3776 -5.4153 35.0334 -23.6145 -48.8396 -36.1380 -609.8516 -318.4178 -358.7156 -76.6640 -46.2181 4.3703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9945063 RMSD=1.035e-09 Dipole=0.05747,1.0503751,0.5882679 Quadrupole=8.6559648,-9.060126,0.4041613,3.2283537,-8.3464496,3.7281232 PG=C01 [X(B1F3H18O9)] 0 0.0443127074 -1.9283016536 0.5076425498 0 0.3955911751 -1.0665484492 -0.6143270303 0 0.014080842 -3.2384118718 0.0840598424 0 1.0357796552 -1.74717653 1.5064334696 0 -1.5100932836 -1.9492115501 1.7736206474 0 -0.7989847544 1.7006486193 1.5420867181 0 3.3233174779 0.030080417 -1.5179069398 0 -1.472480183 1.6965268163 -0.3452736047 0 -2.2004057059 -0.6617489322 -2.2253486512 0 -1.4266537412 0.3069748985 1.1531356287 0 -0.6720486634 -0.7235080971 -2.2020681804 0 1.9367126428 -0.2826208448 -0.8771468484 0 1.122961198 2.8959905678 0.0476461673 0 1.77996629 2.0247319152 -1.0506011212 0 1.4903420484 1.8055027442 2.013312039 0 0.9351907527 3.1706575452 2.5821162284 0 -2.6243820796 -1.5550063378 -0.2429747755 0 -4.0775664138 -1.2010789895 -0.6882652322 0 -0.3090563446 2.3158036328 -1.2947410157 0 -1.3280532322 1.1203052997 -1.9049331446 0 2.895239941 0.5186063241 1.0318676844 0 2.067647329 -0.3096076133 2.0096174212 0 -1.2599437973 -1.4525345529 0.9870840719 0 -1.553350111 1.2793839294 1.0836387722 0 -1.4020662376 -0.2118562176 -2.584608556 0 2.6586537896 0.3753729208 -0.9134957392 0 1.139621509 2.7491207988 -0.9182632444 0 0.8171613684 2.5303072398 1.8736330666 0 -3.2146298154 -1.465011151 -1.0188121218 0 -1.273229998 1.9793530693 -1.3259755495 0 2.5396966347 0.5371790526 1.9360594481 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0443,-1.9283,.5076;.3956,-1.0665,-.6143;.0141,-3.2384,.0841;1.0358,-1.7472,1.5064;-1.5101,-1.9492,1.7736;-.799,1.7006,1.5421;3.3233,.0301,-1.5179;-1.4725,1.6965,-.3453;-2.2004,-.6617,-2.2253;-1.4267,.307,1.1531;-.672,-.7235,-2.2021;1.9367,-.2826,-.8771;1.123,2.896,.0476;1.78,2.0247,-1.0506;1.4903,1.8055,2.0133;.9352,3.1707,2.5821;-2.6244,-1.555,-.243;-4.0776,-1.2011,-.6883;-.3091,2.3158,-1.2947;-1.3281,1.1203,-1.9049;2.8952,.5186,1.0319;2.0676,-.3096,2.0096;-1.2599,-1.4525,.9871;-1.5534,1.2794,1.0836;-1.4021,-.2119,-2.5846;2.6587,.3754,-.9135;1.1396,2.7491,-.9183;.8172,2.5303,1.8736;-3.2146,-1.465,-1.0188;-1.2732,1.9794,-1.326;2.5397,.5372,1.9361; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.8022765444 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) -0.0347401863 0.000000 1.457680 0.000000 1.377216 2.313068 0.000000 1.418942 2.317482 2.300173 0.000000 2.004823 3.180098 2.615293 2.567815 0.000000 3.866588 3.706010 5.213563 3.905782 3.725690 0.000000 4.323191 3.254325 4.919389 4.187852 6.173622 5.398864 0.000000 4.020884 3.346142 5.171829 4.645350 4.216934 2.003932 5.210738 0.000000 3.756615 3.081956 4.108103 5.057395 4.257446 4.662453 5.611650 3.102583 0.000000 2.752611 2.886359 3.973463 3.226133 2.341440 1.577206 5.456498 2.044061 3.598788 0.000000 3.050776 1.943824 3.467261 4.209223 4.243910 4.462213 4.122975 3.153561 1.529781 3.590086 0.000000 2.864801 1.748906 3.654741 2.939057 4.656669 4.155730 1.559176 3.977752 4.367738 3.972644 2.958958 0.000000 4.964763 4.082768 6.233926 4.867716 5.778230 2.712208 3.937761 2.886073 5.372968 3.798111 4.624289 3.408959 0.000000 4.589890 3.415091 5.666259 4.617308 5.881577 3.671246 2.564945 3.344191 4.943741 4.253182 3.858896 2.319166 1.548191 0.000000 4.277772 4.043717 5.598432 3.617331 4.812270 2.339672 4.356768 3.788551 6.138012 3.390332 5.370406 3.593642 2.277713 3.085370 0.000000 5.576423 5.335010 6.940094 5.035107 5.731155 2.499990 5.690041 4.066885 6.901523 3.977559 6.374650 4.989457 2.556216 3.901721 1.579677 0.000000 2.797268 3.081677 3.146791 4.061298 2.337455 4.137367 6.285943 3.451059 2.215281 2.617375 2.888086 4.777523 5.825669 5.732807 5.771898 6.556188 0.000000 4.353038 4.475791 4.635600 5.591175 3.634901 4.913613 7.548320 3.911552 2.485404 3.562628 3.757290 6.086936 6.661309 6.696852 6.880382 7.411829 1.560542 0.000000 4.624488 3.521335 5.731912 5.114975 5.389591 2.943813 4.297496 1.624361 3.648157 3.358053 3.192557 3.459722 2.046777 2.123286 3.800192 4.160402 4.631427 5.190178 0.000000 4.122853 3.069030 4.975523 5.044559 4.794458 3.535344 4.793081 1.668960 2.009821 3.165914 1.979464 3.699087 3.601818 3.347784 4.874986 5.427691 3.405858 3.798543 1.685202 0.000000 3.793410 3.386874 4.828520 2.969272 5.103654 3.912141 2.631209 4.728741 6.161842 4.328771 4.972599 2.281464 3.124359 2.801593 2.143146 3.643959 6.032522 7.384863 4.348625 5.179097 0.000000 2.994993 3.202158 4.062364 1.839714 3.942616 3.532321 3.759724 4.701339 6.022891 3.650188 5.041383 2.889858 3.875258 3.859642 2.192484 3.704384 5.351666 6.770299 4.843582 5.375792 1.525399 0.000000 1.468776 2.335444 2.372330 2.372105 0.963277 3.234668 5.429495 3.425921 3.439409 1.775173 3.323822 3.881065 5.046826 5.048227 4.385433 5.360657 1.839901 3.287708 4.506804 3.871422 4.599234 3.663976 0.000000 3.629538 3.490682 4.885333 4.005299 3.301784 0.978113 5.666629 1.490751 3.890511 0.983088 3.947675 4.297101 3.293834 4.027595 3.225702 3.466293 3.307685 3.957778 2.877347 3.001271 4.513471 4.061275 2.749325 0.000000 3.821023 2.800729 4.276366 5.003691 4.692999 4.588136 4.850323 2.943043 0.984285 3.773662 0.970078 3.750717 4.791998 4.181009 5.794535 6.602970 2.963335 3.425344 3.040969 1.497361 5.663861 5.758071 3.783711 3.962666 0.000000 3.763154 2.700017 4.587845 3.604857 5.477476 4.443141 0.962454 4.374310 5.138778 4.578797 3.736514 0.977485 3.104136 1.873840 3.460698 4.796170 5.664489 6.921892 3.566220 4.175129 1.964924 3.059915 4.723225 4.748343 4.430226 0.000000 5.011107 3.899396 6.174305 5.109464 6.028396 3.303152 3.538542 2.873908 4.949574 4.103723 4.121827 3.135044 0.977154 0.975856 3.099605 3.531592 5.757538 6.547979 1.558258 3.117046 3.443893 4.334690 5.200209 3.663309 4.243144 2.818184 0.000000 4.726777 4.393750 6.093081 4.298779 5.048981 1.846669 4.902499 3.295633 6.008043 3.239912 5.423689 4.090568 1.887185 3.119895 0.999012 0.962251 5.745784 6.666703 3.369417 4.568108 3.012295 3.106014 4.578577 2.794320 5.685099 3.975289 2.818962 0.000000 3.628417 3.654597 3.845237 4.952016 3.307201 4.734442 6.725262 3.672065 1.769071 3.324778 2.900800 5.287196 6.242625 6.093054 6.482808 7.188680 0.978987 0.961031 4.776301 3.320880 6.743184 6.197483 2.800816 3.835604 2.703239 6.155775 6.060406 6.370569 0.000000 4.513074 3.545268 5.556117 5.219300 5.009713 2.920337 4.996474 1.039936 2.940059 2.994391 2.904207 3.952430 2.910119 3.065925 4.338018 4.644299 3.935759 4.287905 1.021668 1.037382 5.006930 5.246616 4.138632 2.524810 2.530248 4.266451 2.565273 3.861448 3.965732 0.000000 3.787600 3.697783 4.905479 2.768506 4.754926 3.557481 3.577862 4.758795 6.420539 4.049432 5.387833 2.991620 3.337250 3.422009 1.647956 3.150720 5.982737 7.327809 4.660147 5.482039 0.971761 0.972260 4.392810 4.246236 6.044418 2.856623 3.872990 2.635068 6.771433 5.221029 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1612,-1.5853,-.0234;.6292,-.627,.9376;2.2,-2.2811,.5542;.1035,-2.4637,-.3744;1.8819,-1.3903,-1.884;-1.0564,.8981,-1.9894;-1.854,-.9695,3.0129;-.0974,2.161,-.7641;2.5231,1.803,.8578;.4322,.4425,-1.736;1.533,.942,1.6444;-.8776,-.7654,1.8146;-2.7745,1.4404,.0379;-2.3206,1.0142,1.4553;-2.7923,-.464,-1.2115;-3.5147,.5091,-2.2247;2.8961,.446,-.853;3.7465,1.6752,-1.3019;-1.0534,2.4379,.5196;.6201,2.4341,.7178;-2.5846,-1.6318,.5735;-1.7174,-2.2457,-.5209;1.5805,-.7956,-1.1886;-.1362,1.2228,-1.922;1.7719,1.8695,1.4903;-1.8075,-.6688,2.0998;-2.4264,1.7948,.8793;-2.8038,.4654,-1.5777;3.4375,1.1947,-.5291;-.1649,2.7266,.1059;-2.6,-1.8673,-.3691; 0.5334831 0.4310086 0.3375826 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= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99450625854 -1012.99450626 1 1.009874971522e+03 -4.613173519567e+03 1.484536505429e+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. PT4501.600S Wed Mar 13 10:47:01 2024 -24.66514 -24.64706 -24.63172 -19.18635 -19.17008 -19.15659 -19.14714 -19.14683 -19.14402 -19.14197 -19.14141 -19.13870 -6.86285 -1.20561 -1.16616 -1.15285 -1.09451 -1.06017 -1.04914 -1.04233 -1.03786 -1.03445 -1.02652 -1.02262 -1.01916 -0.59842 -0.59502 -0.58264 -0.57753 -0.57343 -0.56413 -0.55880 -0.55613 -0.55277 -0.54978 -0.52726 -0.50885 -0.50185 -0.46581 -0.45335 -0.45119 -0.44012 -0.43593 -0.42675 -0.42137 -0.41903 -0.41367 -0.40488 -0.39755 -0.39248 -0.39084 -0.37053 -0.36672 -0.36376 -0.35502 -0.34959 -0.34521 -0.34433 -0.33673 -0.33465 -0.33253 -0.02556 -0.00532 0.00853 0.02114 0.04655 0.04964 0.05753 0.06617 0.07534 0.08908 0.09733 0.10252 0.10823 0.11516 0.11577 0.12484 0.13338 0.14346 0.14771 0.14946 0.15528 0.16100 0.16604 0.16894 0.17016 0.18251 0.18766 0.19576 0.20158 0.20334 0.20953 0.21466 0.21823 0.22044 0.22423 0.22876 0.23228 0.23725 0.24425 0.24470 0.24720 0.25025 0.25972 0.26136 0.26920 0.27356 0.27534 0.27818 0.28979 0.29039 0.29593 0.29673 0.31084 0.31343 0.32317 0.33108 0.34335 0.35519 0.36461 0.36708 0.38023 0.38936 0.39689 0.41157 0.42417 0.42809 0.44754 0.45734 0.46056 0.47582 0.48025 0.48978 0.49510 0.50277 0.51582 0.52220 0.52556 0.53720 0.54520 0.55547 0.57100 0.57388 0.57711 0.58331 0.58678 0.59713 0.61295 0.61944 0.62956 0.63380 0.63855 0.65285 0.66304 0.67495 0.68422 0.76290 0.90535 0.92528 0.92779 0.94275 0.94774 0.96207 0.96440 0.97299 0.98616 0.98850 0.99809 0.99983 1.01360 1.01861 1.03118 1.04090 1.04399 1.05038 1.05135 1.06253 1.07010 1.08419 1.08952 1.10412 1.10932 1.11360 1.14421 1.17063 1.19321 1.20295 1.21005 1.24061 1.25903 1.27497 1.29134 1.29460 1.30487 1.31767 1.32389 1.33572 1.33998 1.35183 1.36236 1.37295 1.37903 1.38323 1.39115 1.39761 1.40306 1.40787 1.42140 1.43029 1.45077 1.45579 1.46025 1.46892 1.48024 1.48531 1.50595 1.52168 1.52771 1.54044 1.54993 1.55171 1.56384 1.59013 1.59118 1.60879 1.61886 1.62956 1.63953 1.67155 1.68109 1.68818 1.69645 1.70353 1.73031 1.74253 1.76249 1.77261 1.78223 1.79755 1.81270 1.82446 1.87357 1.98359 1.99461 2.00926 2.01490 2.02907 2.06303 2.09675 2.12675 2.15151 2.16701 2.19443 2.20489 2.21972 2.22852 2.25201 2.27739 2.28199 2.29530 2.34422 2.37636 2.38047 2.38244 2.41932 2.44634 2.46208 2.47354 2.49443 2.51079 2.61019 2.61762 2.63831 2.66353 2.68006 2.69412 2.71029 2.72647 2.73965 2.75048 2.77257 2.81178 2.84716 2.85111 2.91932 3.04629 3.05842 3.05896 3.08809 3.09893 3.11106 3.12448 3.12687 3.13416 3.13859 3.14798 3.16089 3.16556 3.16725 3.17326 3.17638 3.22377 3.27148 3.27699 3.29418 3.29948 3.30075 3.32886 3.33333 3.33793 3.34056 3.49523 3.50857 3.64397 3.65730 3.67231 3.70335 3.71851 3.72073 3.75684 3.78805 3.79339 3.82064 3.82180 3.83463 3.83752 3.85178 3.86764 3.87044 3.88124 3.88955 3.89266 3.90455 3.90832 3.91580 3.92860 3.93137 3.96307 3.97836 4.08729 4.21853 4.24996 4.35881 4.65998 4.66211 4.95052 4.96065 4.97630 4.99049 4.99642 5.00508 5.01864 5.13246 5.19490 5.31604 5.34893 5.35826 5.38434 5.39596 5.41812 5.44286 5.47029 5.55162 5.59855 5.62914 5.63798 5.64716 5.66723 5.68040 5.70773 5.74370 5.75157 6.33217 6.35071 6.39059 6.41806 6.43763 6.49200 6.58488 6.63950 6.68441 14.55932 49.86707 49.87820 49.88237 49.90054 49.91276 49.92425 49.93000 49.94445 49.96094 66.83258 66.85079 66.85175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.941453 -0.485257 -0.325756 -0.437318 0.290178 0.372708 0.315526 0.405285 0.374670 0.379693 0.270748 0.295325 0.327683 0.359919 0.417303 0.314901 0.338262 0.270221 0.448654 0.479109 0.314483 0.308759 -0.798645 -0.662384 -0.593935 -0.672891 -0.620827 -0.784479 -0.623985 -0.627828 -0.591575 -0.00000 -2.3423 1.0684 -1.6605 3.0635 -80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275 1.3272 -14.8901 13.5628 5.1470 -8.1103 -4.0275 -22.4420 0.2806 17.7106 10.4353 20.8337 -52.5492 -19.5960 -27.5672 -11.0587 13.1776 -1934.1880 -1535.8542 -635.2936 28.3776 -5.4153 35.0334 -23.6145 -48.8396 -36.1380 -609.8516 -318.4178 -358.7156 -76.6640 -46.2181 4.3703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9945063 RMSD=1.035e-09 Dipole=0.05747,1.0503751,0.5882679 Quadrupole=8.6559648,-9.060126,0.4041613,3.2283537,-8.3464496,3.7281232 PG=C01 [X(B1F3H18O9)] 0 0.0443127074 -1.9283016536 0.5076425498 0 0.3955911751 -1.0665484492 -0.6143270303 0 0.014080842 -3.2384118718 0.0840598424 0 1.0357796552 -1.74717653 1.5064334696 0 -1.5100932836 -1.9492115501 1.7736206474 0 -0.7989847544 1.7006486193 1.5420867181 0 3.3233174779 0.030080417 -1.5179069398 0 -1.472480183 1.6965268163 -0.3452736047 0 -2.2004057059 -0.6617489322 -2.2253486512 0 -1.4266537412 0.3069748985 1.1531356287 0 -0.6720486634 -0.7235080971 -2.2020681804 0 1.9367126428 -0.2826208448 -0.8771468484 0 1.122961198 2.8959905678 0.0476461673 0 1.77996629 2.0247319152 -1.0506011212 0 1.4903420484 1.8055027442 2.013312039 0 0.9351907527 3.1706575452 2.5821162284 0 -2.6243820796 -1.5550063378 -0.2429747755 0 -4.0775664138 -1.2010789895 -0.6882652322 0 -0.3090563446 2.3158036328 -1.2947410157 0 -1.3280532322 1.1203052997 -1.9049331446 0 2.895239941 0.5186063241 1.0318676844 0 2.067647329 -0.3096076133 2.0096174212 0 -1.2599437973 -1.4525345529 0.9870840719 0 -1.553350111 1.2793839294 1.0836387722 0 -1.4020662376 -0.2118562176 -2.584608556 0 2.6586537896 0.3753729208 -0.9134957392 0 1.139621509 2.7491207988 -0.9182632444 0 0.8171613684 2.5303072398 1.8736330666 0 -3.2146298154 -1.465011151 -1.0188121218 0 -1.273229998 1.9793530693 -1.3259755495 0 2.5396966347 0.5371790526 1.9360594481 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0443,-1.9283,.5076;.3956,-1.0665,-.6143;.0141,-3.2384,.0841;1.0358,-1.7472,1.5064;-1.5101,-1.9492,1.7736;-.799,1.7006,1.5421;3.3233,.0301,-1.5179;-1.4725,1.6965,-.3453;-2.2004,-.6617,-2.2253;-1.4267,.307,1.1531;-.672,-.7235,-2.2021;1.9367,-.2826,-.8771;1.123,2.896,.0476;1.78,2.0247,-1.0506;1.4903,1.8055,2.0133;.9352,3.1707,2.5821;-2.6244,-1.555,-.243;-4.0776,-1.2011,-.6883;-.3091,2.3158,-1.2947;-1.3281,1.1203,-1.9049;2.8952,.5186,1.0319;2.0676,-.3096,2.0096;-1.2599,-1.4525,.9871;-1.5534,1.2794,1.0836;-1.4021,-.2119,-2.5846;2.6587,.3754,-.9135;1.1396,2.7491,-.9183;.8172,2.5303,1.8736;-3.2146,-1.465,-1.0188;-1.2732,1.9794,-1.326;2.5397,.5372,1.9361; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1105.8022765444 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) -0.0347401863 0.000000 1.457680 0.000000 1.377216 2.313068 0.000000 1.418942 2.317482 2.300173 0.000000 2.004823 3.180098 2.615293 2.567815 0.000000 3.866588 3.706010 5.213563 3.905782 3.725690 0.000000 4.323191 3.254325 4.919389 4.187852 6.173622 5.398864 0.000000 4.020884 3.346142 5.171829 4.645350 4.216934 2.003932 5.210738 0.000000 3.756615 3.081956 4.108103 5.057395 4.257446 4.662453 5.611650 3.102583 0.000000 2.752611 2.886359 3.973463 3.226133 2.341440 1.577206 5.456498 2.044061 3.598788 0.000000 3.050776 1.943824 3.467261 4.209223 4.243910 4.462213 4.122975 3.153561 1.529781 3.590086 0.000000 2.864801 1.748906 3.654741 2.939057 4.656669 4.155730 1.559176 3.977752 4.367738 3.972644 2.958958 0.000000 4.964763 4.082768 6.233926 4.867716 5.778230 2.712208 3.937761 2.886073 5.372968 3.798111 4.624289 3.408959 0.000000 4.589890 3.415091 5.666259 4.617308 5.881577 3.671246 2.564945 3.344191 4.943741 4.253182 3.858896 2.319166 1.548191 0.000000 4.277772 4.043717 5.598432 3.617331 4.812270 2.339672 4.356768 3.788551 6.138012 3.390332 5.370406 3.593642 2.277713 3.085370 0.000000 5.576423 5.335010 6.940094 5.035107 5.731155 2.499990 5.690041 4.066885 6.901523 3.977559 6.374650 4.989457 2.556216 3.901721 1.579677 0.000000 2.797268 3.081677 3.146791 4.061298 2.337455 4.137367 6.285943 3.451059 2.215281 2.617375 2.888086 4.777523 5.825669 5.732807 5.771898 6.556188 0.000000 4.353038 4.475791 4.635600 5.591175 3.634901 4.913613 7.548320 3.911552 2.485404 3.562628 3.757290 6.086936 6.661309 6.696852 6.880382 7.411829 1.560542 0.000000 4.624488 3.521335 5.731912 5.114975 5.389591 2.943813 4.297496 1.624361 3.648157 3.358053 3.192557 3.459722 2.046777 2.123286 3.800192 4.160402 4.631427 5.190178 0.000000 4.122853 3.069030 4.975523 5.044559 4.794458 3.535344 4.793081 1.668960 2.009821 3.165914 1.979464 3.699087 3.601818 3.347784 4.874986 5.427691 3.405858 3.798543 1.685202 0.000000 3.793410 3.386874 4.828520 2.969272 5.103654 3.912141 2.631209 4.728741 6.161842 4.328771 4.972599 2.281464 3.124359 2.801593 2.143146 3.643959 6.032522 7.384863 4.348625 5.179097 0.000000 2.994993 3.202158 4.062364 1.839714 3.942616 3.532321 3.759724 4.701339 6.022891 3.650188 5.041383 2.889858 3.875258 3.859642 2.192484 3.704384 5.351666 6.770299 4.843582 5.375792 1.525399 0.000000 1.468776 2.335444 2.372330 2.372105 0.963277 3.234668 5.429495 3.425921 3.439409 1.775173 3.323822 3.881065 5.046826 5.048227 4.385433 5.360657 1.839901 3.287708 4.506804 3.871422 4.599234 3.663976 0.000000 3.629538 3.490682 4.885333 4.005299 3.301784 0.978113 5.666629 1.490751 3.890511 0.983088 3.947675 4.297101 3.293834 4.027595 3.225702 3.466293 3.307685 3.957778 2.877347 3.001271 4.513471 4.061275 2.749325 0.000000 3.821023 2.800729 4.276366 5.003691 4.692999 4.588136 4.850323 2.943043 0.984285 3.773662 0.970078 3.750717 4.791998 4.181009 5.794535 6.602970 2.963335 3.425344 3.040969 1.497361 5.663861 5.758071 3.783711 3.962666 0.000000 3.763154 2.700017 4.587845 3.604857 5.477476 4.443141 0.962454 4.374310 5.138778 4.578797 3.736514 0.977485 3.104136 1.873840 3.460698 4.796170 5.664489 6.921892 3.566220 4.175129 1.964924 3.059915 4.723225 4.748343 4.430226 0.000000 5.011107 3.899396 6.174305 5.109464 6.028396 3.303152 3.538542 2.873908 4.949574 4.103723 4.121827 3.135044 0.977154 0.975856 3.099605 3.531592 5.757538 6.547979 1.558258 3.117046 3.443893 4.334690 5.200209 3.663309 4.243144 2.818184 0.000000 4.726777 4.393750 6.093081 4.298779 5.048981 1.846669 4.902499 3.295633 6.008043 3.239912 5.423689 4.090568 1.887185 3.119895 0.999012 0.962251 5.745784 6.666703 3.369417 4.568108 3.012295 3.106014 4.578577 2.794320 5.685099 3.975289 2.818962 0.000000 3.628417 3.654597 3.845237 4.952016 3.307201 4.734442 6.725262 3.672065 1.769071 3.324778 2.900800 5.287196 6.242625 6.093054 6.482808 7.188680 0.978987 0.961031 4.776301 3.320880 6.743184 6.197483 2.800816 3.835604 2.703239 6.155775 6.060406 6.370569 0.000000 4.513074 3.545268 5.556117 5.219300 5.009713 2.920337 4.996474 1.039936 2.940059 2.994391 2.904207 3.952430 2.910119 3.065925 4.338018 4.644299 3.935759 4.287905 1.021668 1.037382 5.006930 5.246616 4.138632 2.524810 2.530248 4.266451 2.565273 3.861448 3.965732 0.000000 3.787600 3.697783 4.905479 2.768506 4.754926 3.557481 3.577862 4.758795 6.420539 4.049432 5.387833 2.991620 3.337250 3.422009 1.647956 3.150720 5.982737 7.327809 4.660147 5.482039 0.971761 0.972260 4.392810 4.246236 6.044418 2.856623 3.872990 2.635068 6.771433 5.221029 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1612,-1.5853,-.0234;.6292,-.627,.9376;2.2,-2.2811,.5542;.1035,-2.4637,-.3744;1.8819,-1.3903,-1.884;-1.0564,.8981,-1.9894;-1.854,-.9695,3.0129;-.0974,2.161,-.7641;2.5231,1.803,.8578;.4322,.4425,-1.736;1.533,.942,1.6444;-.8776,-.7654,1.8146;-2.7745,1.4404,.0379;-2.3206,1.0142,1.4553;-2.7923,-.464,-1.2115;-3.5147,.5091,-2.2247;2.8961,.446,-.853;3.7465,1.6752,-1.3019;-1.0534,2.4379,.5196;.6201,2.4341,.7178;-2.5846,-1.6318,.5735;-1.7174,-2.2457,-.5209;1.5805,-.7956,-1.1886;-.1362,1.2228,-1.922;1.7719,1.8695,1.4903;-1.8075,-.6688,2.0998;-2.4264,1.7948,.8793;-2.8038,.4654,-1.5777;3.4375,1.1947,-.5291;-.1649,2.7266,.1059;-2.6,-1.8673,-.3691; 0.5334831 0.4310086 0.3375826 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.92D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00169152176 -1013.04378392765 -0.042092405887 -1013.04399624118 -0.000212313537 -1013.04429477288 -0.000298531696 -1013.04431411305 -0.000019340167 -1013.04431554759 -0.000001434549 -1013.04431568198 -0.000000134390 -1013.04431569855 -0.000000016567 -1013.04431569867 -0.000000000121 -1013.04431569875 -0.000000000078 -1013.04431570 10 1.009725371697e+03 -4.613460193849e+03 1.484922970094e+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. PT6053.600S Wed Mar 13 10:59:44 2024 -24.66078 -24.64323 -24.62844 -19.18503 -19.16727 -19.15429 -19.14649 -19.14622 -19.14230 -19.14003 -19.13765 -19.13687 -6.85058 -1.19990 -1.16113 -1.14791 -1.09208 -1.05654 -1.04607 -1.03996 -1.03486 -1.03163 -1.02364 -1.01965 -1.01502 -0.59345 -0.59263 -0.58038 -0.57324 -0.57020 -0.56096 -0.55621 -0.55379 -0.54999 -0.54633 -0.52285 -0.50385 -0.49727 -0.46427 -0.45054 -0.44979 -0.43772 -0.43438 -0.42430 -0.41955 -0.41684 -0.41200 -0.40335 -0.39578 -0.39072 -0.38844 -0.36808 -0.36394 -0.36157 -0.35324 -0.34930 -0.34500 -0.34327 -0.33538 -0.33256 -0.33162 -0.02436 -0.00461 0.00836 0.02112 0.04626 0.04900 0.05738 0.06522 0.07481 0.08819 0.09649 0.10184 0.10733 0.11420 0.11525 0.12309 0.13243 0.14237 0.14608 0.14761 0.15266 0.15801 0.16415 0.16701 0.16855 0.18090 0.18427 0.19120 0.19703 0.20029 0.20408 0.21080 0.21488 0.21741 0.21898 0.22378 0.22807 0.23205 0.23957 0.24078 0.24470 0.24938 0.25200 0.25796 0.26057 0.26903 0.27013 0.27438 0.28192 0.28618 0.29053 0.29163 0.29714 0.30644 0.31141 0.31858 0.33265 0.34578 0.35200 0.35460 0.37216 0.37619 0.38261 0.39016 0.40086 0.41467 0.42116 0.42757 0.44172 0.44349 0.45281 0.45921 0.46905 0.47420 0.47829 0.48937 0.49192 0.49698 0.50494 0.50773 0.51362 0.52627 0.52969 0.53885 0.54541 0.54895 0.56031 0.56639 0.56916 0.58213 0.58336 0.59081 0.59516 0.60395 0.60989 0.61455 0.61592 0.62744 0.64673 0.65888 0.66879 0.67468 0.67738 0.68328 0.69708 0.70779 0.71282 0.72258 0.73462 0.74697 0.75267 0.76336 0.78487 0.78835 0.79903 0.80574 0.82595 0.83426 0.83967 0.84445 0.85126 0.86225 0.86808 0.87525 0.87748 0.88828 0.90303 0.90605 0.91076 0.91751 0.92708 0.93068 0.93503 0.93865 0.94883 0.95796 0.96803 0.97375 0.97950 0.98130 0.99110 0.99543 1.00018 1.01735 1.02177 1.02760 1.02951 1.03579 1.04822 1.05378 1.06459 1.06866 1.07462 1.07936 1.08368 1.09045 1.10001 1.10791 1.11055 1.11870 1.12500 1.13544 1.14014 1.14586 1.15413 1.16779 1.17409 1.17772 1.18806 1.20002 1.20381 1.20833 1.22690 1.23140 1.23300 1.24901 1.25642 1.26863 1.27734 1.28714 1.29430 1.29911 1.30816 1.31290 1.32128 1.32704 1.33205 1.34400 1.35319 1.36030 1.36462 1.37228 1.37647 1.39221 1.39406 1.40343 1.40782 1.41945 1.42322 1.42900 1.44160 1.45094 1.45594 1.46724 1.46812 1.47858 1.48785 1.49456 1.50647 1.50743 1.52719 1.53936 1.54386 1.55012 1.55673 1.56840 1.57581 1.57961 1.59951 1.61785 1.62756 1.64077 1.64663 1.65599 1.67143 1.68234 1.69320 1.70918 1.73032 1.73510 1.74057 1.74982 1.76839 1.77959 1.80671 1.81714 1.83560 1.85771 1.86252 1.87191 1.88212 1.90798 1.92721 1.94290 1.94840 1.97363 1.98688 1.99989 2.03108 2.04819 2.06798 2.10016 2.11443 2.13705 2.14273 2.17155 2.18006 2.19511 2.22169 2.22862 2.24574 2.26025 2.27471 2.30162 2.32092 2.37139 2.38010 2.44004 2.53575 2.57470 2.61943 2.64501 2.67921 2.69482 2.69678 2.72526 2.73772 2.73984 2.75831 2.77299 2.79298 2.80941 2.81988 2.84315 2.85322 2.87494 2.89125 2.91123 2.93879 2.96782 3.00229 3.03545 3.05103 3.08588 3.11199 3.12561 3.16576 3.16812 3.19189 3.19866 3.22128 3.24343 3.25467 3.26622 3.28239 3.28769 3.31682 3.32261 3.33950 3.34188 3.35269 3.35408 3.35656 3.37927 3.38412 3.39360 3.40501 3.41451 3.42231 3.42957 3.43320 3.43536 3.44919 3.46309 3.47020 3.47407 3.48603 3.49716 3.50120 3.51907 3.52313 3.54273 3.55361 3.56592 3.57200 3.58643 3.60248 3.61431 3.64042 3.75234 3.79141 3.80126 3.81797 3.87063 3.89575 3.90304 3.92027 3.95584 3.96378 4.00174 4.00450 4.02744 4.05631 4.07742 4.08952 4.09285 4.11384 4.13393 4.15349 4.17183 4.17963 4.19691 4.20586 4.21334 4.23172 4.24655 4.26990 4.28955 4.30535 4.31682 4.31919 4.34015 4.35004 4.35455 4.36941 4.38841 4.40002 4.61149 4.61715 4.62881 4.64865 4.65203 4.67524 4.68315 4.68745 4.69217 4.70115 4.71295 4.72585 4.73192 4.75404 4.75935 4.76732 4.79748 4.81070 4.82260 4.83876 4.84545 4.86482 4.86823 4.87210 4.88800 4.90311 4.91933 4.94192 4.94805 4.95478 5.00158 5.03582 5.04692 5.05041 5.07317 5.07460 5.08070 5.08785 5.09518 5.10386 5.12075 5.13246 5.14594 5.14614 5.15749 5.17037 5.17450 5.19110 5.20442 5.21342 5.23151 5.23814 5.24124 5.25756 5.26350 5.27062 5.28354 5.29745 5.30894 5.32525 5.32965 5.33779 5.35024 5.36300 5.36474 5.37215 5.37481 5.39738 5.41136 5.41520 5.43365 5.44043 5.44550 5.46188 5.47227 5.47377 5.49363 5.50346 5.51106 5.52299 5.53405 5.55551 5.56598 5.56759 5.57465 5.58613 5.59474 5.60137 5.60467 5.61952 5.63541 5.63658 5.66908 5.67756 5.69711 5.72850 5.73570 5.74591 5.74899 5.76738 5.77467 5.79497 5.80453 5.82928 5.84275 5.86905 5.90059 5.91565 5.95563 6.11329 6.40939 6.50633 6.51047 6.53058 6.56273 6.61499 6.65233 6.65593 6.66299 6.67334 6.69367 6.70876 6.72163 6.73323 6.73846 6.76857 6.82155 6.88508 6.89555 6.90646 6.93561 6.95103 6.95974 6.96811 6.98706 6.99448 7.00088 7.01204 7.01550 7.02090 7.03168 7.05065 7.06395 7.08418 7.08875 7.11904 7.13854 7.15117 7.17667 7.26065 7.35391 7.36507 7.40102 7.43433 7.47858 7.65957 8.03535 8.06713 14.33222 14.34616 14.34690 14.36840 14.37524 14.38256 14.38754 14.39331 14.39645 14.40276 14.40999 14.41361 14.42318 14.42555 14.42579 14.43563 14.44004 14.44709 14.45051 14.45857 14.46394 14.47100 14.47775 14.48590 14.49672 14.52047 14.57990 14.64536 14.64929 14.65267 14.66050 14.66499 14.67030 14.67305 14.70022 14.81448 14.86136 14.98734 15.01695 15.03298 15.03679 15.05180 15.05828 15.06598 15.08463 16.01130 19.35387 19.36337 19.37509 19.37925 19.39003 19.39949 19.43487 19.44376 19.46572 19.49299 19.54211 19.58011 19.60245 19.63718 19.67120 49.99562 50.00498 50.01064 50.02304 50.04749 50.05293 50.05606 50.08491 50.15737 66.99552 67.05989 67.09527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.094843 -0.449611 -0.379203 -0.448492 0.254754 0.366455 0.279745 0.526812 0.379203 0.456518 0.287090 0.353656 0.322911 0.340887 0.478806 0.275268 0.411996 0.234350 0.515120 0.572582 0.294715 0.328768 -0.952664 -0.767614 -0.668257 -0.648744 -0.649730 -0.758211 -0.647392 -0.781878 -0.622685 -0.00000 -2.3590 1.3562 -1.5536 3.1334 -79.1725 -94.6823 -67.6632 5.1860 -7.7417 -3.6595 1.3335 -14.1763 12.8428 5.1860 -7.7417 -3.6595 -22.0661 3.0911 17.5012 9.4257 21.2980 -50.1304 -19.4742 -25.7871 -10.5944 13.0046 -1917.0407 -1515.4455 -634.2933 31.8943 -2.7396 34.0651 -20.1695 -47.5490 -35.2500 -601.4473 -318.5604 -354.6802 -72.4493 -44.3180 4.5037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443157 RMSD=2.698e-09 Dipole=0.024028,1.1263885,0.5003598 Quadrupole=8.3401473,-8.845142,0.5049946,3.1437175,-7.7974481,3.5084761 PG=C01 [X(B1F3H18O9)] 0 0.0443127074 -1.9283016536 0.5076425498 0 0.3955911751 -1.0665484492 -0.6143270303 0 0.014080842 -3.2384118718 0.0840598424 0 1.0357796552 -1.74717653 1.5064334696 0 -1.5100932836 -1.9492115501 1.7736206474 0 -0.7989847544 1.7006486193 1.5420867181 0 3.3233174779 0.030080417 -1.5179069398 0 -1.472480183 1.6965268163 -0.3452736047 0 -2.2004057059 -0.6617489322 -2.2253486512 0 -1.4266537412 0.3069748985 1.1531356287 0 -0.6720486634 -0.7235080971 -2.2020681804 0 1.9367126428 -0.2826208448 -0.8771468484 0 1.122961198 2.8959905678 0.0476461673 0 1.77996629 2.0247319152 -1.0506011212 0 1.4903420484 1.8055027442 2.013312039 0 0.9351907527 3.1706575452 2.5821162284 0 -2.6243820796 -1.5550063378 -0.2429747755 0 -4.0775664138 -1.2010789895 -0.6882652322 0 -0.3090563446 2.3158036328 -1.2947410157 0 -1.3280532322 1.1203052997 -1.9049331446 0 2.895239941 0.5186063241 1.0318676844 0 2.067647329 -0.3096076133 2.0096174212 0 -1.2599437973 -1.4525345529 0.9870840719 0 -1.553350111 1.2793839294 1.0836387722 0 -1.4020662376 -0.2118562176 -2.584608556 0 2.6586537896 0.3753729208 -0.9134957392 0 1.139621509 2.7491207988 -0.9182632444 0 0.8171613684 2.5303072398 1.8736330666 0 -3.2146298154 -1.465011151 -1.0188121218 0 -1.273229998 1.9793530693 -1.3259755495 0 2.5396966347 0.5371790526 1.9360594481