Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 9Agua-BF3 CONF137 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2023,-2.075,-.9169;1.4074,-2.322,-2.2652;1.1617,-3.2613,-.193;2.2029,-1.2473,-.4158;-.1428,-1.4117,-.7736;-.337,-1.0227,.1835;-.3327,-.6467,-1.4269;-2.0741,1.5924,-1.283;2.2222,1.4013,-1.6626;-.7956,-2.98,3.1321;-.644,.6187,-2.2147;.1585,1.1821,-2.0366;-.5737,-.4108,1.4558;-1.5362,-.1436,1.4969;-.6697,.4732,-3.1671;-.4079,-1.1034,2.1418;1.4914,2.0099,-1.5127;1.3454,1.9851,-.5424;-2.6905,2.0753,-.71;-2.1322,2.7496,-.2663;.0007,-2.438,3.1244;.6102,-2.9277,2.5613;-3.0664,.4115,1.3714;-3.202,.9928,2.1266;-2.9818,1.0222,.5967;-1.0419,3.8483,.595;-.3629,3.2037,.8754;-.6245,4.3309,-.1255;.8471,1.8979,1.1422;.3921,1.0483,1.3311;1.5152,2.0042,1.8266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212120/Gau-24660.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212120/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF137 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 20 21 23 23 26 26 27 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 30 23 21 18 29 20 25 26 22 24 25 27 28 29 30 31 1.386 1.3903 1.3919 1.5066 1.0513 1.0238 1.4315 1.5227 0.9702 0.9628 0.9633 0.9966 0.9639 1.6542 0.9997 0.9888 1.7543 1.6326 1.7069 0.9815 1.7589 0.9815 1.7034 1.7714 0.9636 0.9626 0.9901 0.9773 0.9624 1.8 0.9821 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 20 20 27 18 18 18 27 27 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 27 30 31 30 31 31 111.0219 110.4798 107.6426 109.9341 107.4621 110.2289 114.4842 115.7157 105.6728 102.278 113.0287 106.4615 108.057 106.8298 101.6118 108.6709 108.0998 122.6536 104.2354 104.531 100.4024 104.3316 104.7125 100.0902 104.2774 103.9806 102.2646 106.0874 100.9454 104.6874 99.0943 102.3519 104.1357 90.719 111.0001 118.6176 110.1599 119.4702 106.2817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 19 26 13 5 5 11 13 13 17 19 19 26 13 6 7 12 14 16 18 20 25 27 30 6 7 12 14 16 18 20 25 27 30 13 11 17 23 21 29 26 23 29 29 13 11 17 23 21 29 26 23 29 29 8 23 1 11 1 1 1 1 8 4 8 23 1 11 1 1 1 1 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2187 174.0782 172.321 170.8301 178.1786 175.4251 176.5024 171.9089 180.3936 182.7534 174.8681 186.5386 182.549 180.7705 187.834 182.2455 176.4389 176.2354 170.9775 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 8 8 25 25 20 20 20 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 27 31 18 27 31 18 27 31 27 30 31 27 30 31 14 24 14 24 27 28 27 28 18 30 31 18 30 31 -169.7289 -46.4452 70.6237 -166.0926 -49.1665 74.1173 -50.9822 63.8219 74.4624 -170.7335 -170.2902 -52.7552 76.7016 62.439 179.974 -50.5692 48.9226 -58.0918 -69.555 -176.5695 -81.1659 25.9284 33.8964 140.9907 166.6231 -86.2826 -167.8587 -59.7202 75.6303 -176.2312 -61.0539 47.0846 8.7025 104.7609 -123.1605 -103.5782 -7.5197 124.5589 128.0049 -135.9366 -3.8581 176.1215 -72.7789 51.5302 -76.9889 34.1106 158.4197 38.5472 147.5685 -68.6835 40.3379 -49.5039 56.9327 57.598 164.0346 74.9862 -36.6766 -161.778 -28.6579 -140.3207 94.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1063.1622921854 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= 1.09D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 43 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00136 0.00229 0.00272 0.00308 0.00336 0.00462 0.00500 0.00530 0.00612 0.00944 0.01119 0.01362 0.01449 0.01521 0.01827 0.01989 0.02089 0.02312 0.02474 0.02558 0.02970 0.03141 0.03500 0.04020 0.04132 0.04310 0.04497 0.04648 0.04940 0.05035 0.05217 0.05441 0.05588 0.05870 0.06036 0.06193 0.06674 0.06860 0.06976 0.07058 0.07145 0.07462 0.07630 0.07707 0.08096 0.08230 0.08452 0.09109 0.09603 0.10140 0.10540 0.10946 0.11253 0.11744 0.11981 0.12595 0.14531 0.15612 0.17822 0.21507 0.25117 0.28613 0.29353 0.34051 0.41765 0.42736 0.44090 0.45288 0.46451 0.46924 0.47474 0.48552 0.49546 0.50207 0.50759 0.51203 0.51977 0.54035 0.54709 0.54855 0.54935 0.55005 0.55125 0.56810 0.57656 1.44030 -2.18101127e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.63175 2.66110 2.66898 2.83281 1.95754 1.92148 2.83004 2.96031 1.84459 1.83331 1.82500 1.87357 1.82553 3.28676 1.87155 1.85903 3.34425 3.25448 3.39253 1.85540 3.39896 1.85612 3.31055 3.40901 1.83487 1.82394 1.86858 1.85574 1.82382 3.37283 1.85971 1.82408 1.94152 1.92422 1.88745 1.90732 1.87523 1.92756 1.99875 2.00301 1.86287 1.70998 2.00522 1.86445 1.85862 1.80837 1.83840 1.90137 1.90845 2.12812 1.67583 1.80881 1.77974 1.81698 1.91960 1.78119 1.94094 1.82899 1.66102 1.94278 1.71200 1.83756 1.71843 1.89482 1.83312 1.69311 1.80693 2.07575 1.94631 2.07121 1.85405 3.13244 3.05128 2.89804 2.90022 2.80052 3.01513 3.04943 3.06523 3.02381 3.07785 3.15471 2.99783 3.27589 3.18136 3.08124 3.22531 3.19595 3.10594 3.16886 2.97259 3.12327 -0.99599 1.02590 -3.09337 -1.05297 1.11095 -0.92793 1.03672 1.24975 -3.06879 -2.81418 -0.80704 1.44540 1.23807 -3.03797 -0.78553 0.49265 -1.32465 -1.53944 2.92644 -1.68408 0.15981 0.23747 2.08136 2.68975 -1.74955 -2.92787 -1.03826 1.41244 -2.98113 -1.02093 0.86868 -0.12016 1.63273 -2.32893 -2.08137 -0.32849 1.99304 1.91822 -2.61208 -0.29056 -2.69319 -0.71107 1.32334 -0.98855 0.99357 3.02798 0.69223 2.68299 -1.21633 0.77442 -0.89502 0.99876 1.07828 2.97206 1.26666 -0.59686 -2.75976 -0.66595 -2.52947 1.59083 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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0.00008 -0.00015 0.00006 0.00008 -0.00006 -0.00002 0.00003 -0.00000 -0.00005 -0.00011 0.00007 0.00009 -0.00001 -0.00005 0.00001 0.00009 0.00006 -0.00000 0.00013 0.00002 0.00006 0.00003 0.00005 0.00007 -0.00003 0.00009 -0.00003 -0.00009 -0.00006 -0.00011 -0.00003 -0.00009 0.00008 0.00015 0.00004 0.00011 0.00000 -0.00000 0.00006 0.00009 0.00008 0.00014 0.00000 0.00002 0.00006 0.00008 -0.00002 -0.00002 -0.00004 -0.00005 -0.00008 -0.00009 -0.00009 -0.00009 -0.00005 -0.00006 -0.00012 -0.00012 -0.00015 -0.00007 -0.00014 -0.00013 -0.00005 -0.00012 -0.00010 -0.00002 -0.00009 0.00013 0.00020 0.00011 0.00001 0.00008 -0.00000 -0.00008 -0.00005 -0.00007 -0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00006 0.00005 0.00004 -0.00013 -0.00002 -0.00002 -0.00006 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00004 0.00011 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 0.00000 -0.00006 0.00003 -0.00009 0.00000 -0.00001 0.00000 0.00005 -0.00011 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00013 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 -0.00002 0.00014 -0.00010 0.00003 -0.00001 -0.00005 0.00001 0.00003 -0.00016 0.00017 -0.00007 -0.00003 -0.00000 -0.00002 0.00003 -0.00005 -0.00004 0.00000 -0.00001 -0.00015 0.00009 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00010 0.00020 0.00006 -0.00010 -0.00003 0.00008 -0.00003 -0.00009 -0.00001 0.00008 0.00005 -0.00013 -0.00002 0.00002 0.00007 0.00007 -0.00001 0.00016 0.00010 0.00007 -0.00006 0.00014 0.00007 -0.00007 0.00010 0.00015 0.00007 0.00012 0.00003 0.00015 0.00007 0.00013 0.00023 0.00006 0.00016 -0.00013 -0.00011 0.00004 -0.00001 0.00000 0.00016 -0.00005 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00005 -0.00004 -0.00009 -0.00009 0.00015 0.00012 0.00017 0.00014 0.00010 0.00007 -0.00013 -0.00015 -0.00030 -0.00009 -0.00010 -0.00025 -0.00008 -0.00010 -0.00025 0.00009 0.00013 0.00013 0.00002 0.00006 0.00006 -0.00032 -0.00044 -0.00029 -0.00042 -0.00005 -0.00006 -0.00007 -0.00009 -0.00002 0.00009 0.00014 0.00001 0.00012 0.00017 2.63169 2.66110 2.66902 2.83280 1.95754 1.92145 2.83009 2.96041 1.84459 1.83332 1.82499 1.87357 1.82553 3.28670 1.87154 1.85903 3.34420 3.25451 3.39244 1.85540 3.39895 1.85612 3.31059 3.40890 1.83487 1.82394 1.86857 1.85573 1.82382 3.37296 1.85971 1.82408 1.94153 1.92422 1.88747 1.90730 1.87524 1.92753 1.99874 2.00296 1.86285 1.71011 2.00512 1.86449 1.85861 1.80832 1.83841 1.90140 1.90829 2.12829 1.67576 1.80879 1.77974 1.81696 1.91963 1.78114 1.94090 1.82899 1.66102 1.94263 1.71209 1.83753 1.71843 1.89479 1.83313 1.69309 1.80683 2.07595 1.94637 2.07111 1.85402 3.13252 3.05125 2.89795 2.90020 2.80060 3.01519 3.04930 3.06521 3.02383 3.07793 3.15478 2.99782 3.27604 3.18146 3.08131 3.22525 3.19609 3.10601 3.16879 2.97269 3.12342 -0.99593 1.02601 -3.09334 -1.05282 1.11101 -0.92780 1.03695 1.24981 -3.06863 -2.81431 -0.80715 1.44544 1.23806 -3.03797 -0.78537 0.49261 -1.32465 -1.53943 2.92650 -1.68411 0.15979 0.23742 2.08132 2.68965 -1.74964 -2.92772 -1.03814 1.41261 -2.98099 -1.02083 0.86875 -0.12029 1.63258 -2.32923 -2.08146 -0.32859 1.99278 1.91814 -2.61218 -0.29081 -2.69311 -0.71094 1.32347 -0.98853 0.99363 3.02804 0.69192 2.68255 -1.21662 0.77401 -0.89507 0.99870 1.07821 2.97197 1.26664 -0.59677 -2.75962 -0.66593 -2.52935 1.59100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000942 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.038801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 20 21 23 23 26 26 27 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 30 23 21 18 29 20 25 26 22 24 25 27 28 29 30 31 1.3927 1.4082 1.4124 1.4991 1.0359 1.0168 1.4976 1.5665 0.9761 0.9701 0.9657 0.9915 0.966 1.7393 0.9904 0.9838 1.7697 1.7222 1.7953 0.9818 1.7987 0.9822 1.7519 1.804 0.971 0.9652 0.9888 0.982 0.9651 1.7848 0.9841 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 20 20 27 18 18 18 27 27 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 27 30 31 30 31 31 111.2409 110.2498 108.1427 109.2815 107.443 110.4411 114.5197 114.7641 106.7348 97.9744 114.8906 106.8252 106.4911 103.6121 105.3325 108.9406 109.3463 121.9324 96.0179 103.6373 101.9718 104.1055 109.9847 102.0546 111.2075 104.7935 95.1696 111.313 98.0901 105.2842 98.4588 108.5652 105.0301 97.008 103.5295 118.9319 111.5154 118.6718 106.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 13 17 19 19 26 13 5 5 11 13 13 17 19 19 26 6 7 12 14 16 18 20 25 27 30 6 7 12 14 16 18 20 25 27 13 11 17 23 21 29 26 23 29 29 13 11 17 23 21 29 26 23 29 8 23 1 11 1 1 1 1 8 4 8 23 1 11 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8255 166.0457 166.1701 160.4581 172.7543 174.7197 175.6246 173.2515 176.3481 180.7514 171.7631 187.6946 182.2785 176.5423 184.7966 183.1145 177.9573 181.5621 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 8 8 25 25 20 20 20 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 27 31 18 27 31 18 27 31 27 30 31 27 30 31 14 24 14 24 27 28 27 28 18 30 31 18 30 178.9502 -57.0663 58.7795 -177.237 -60.331 63.6525 -53.1665 59.3995 71.6053 -175.8287 -161.2408 -46.2399 82.8155 70.936 -174.0631 -45.0077 28.2269 -75.8968 -88.2034 167.6729 -96.4904 9.1566 13.6061 119.2531 154.1112 -100.2417 -167.7545 -59.4878 80.927 -170.8062 -58.4952 49.7715 -6.8844 93.5484 -133.438 -119.2538 -18.821 114.1925 109.9057 -149.6614 -16.6479 -154.3086 -40.7413 75.8219 -56.6398 56.9274 173.4906 39.6621 153.7238 -69.6907 44.3711 -51.2809 57.2245 61.7808 170.2863 72.5742 -34.1977 -158.1224 -38.1558 -144.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0324682887 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2023,-2.075,-.9169;1.4074,-2.3221,-2.2652;1.1617,-3.2613,-.193;2.2029,-1.2473,-.4158;-.1428,-1.4117,-.7736;-.337,-1.0227,.1835;-.3327,-.6467,-1.4269;-2.0741,1.5924,-1.283;2.2222,1.4013,-1.6626;-.7956,-2.98,3.1321;-.644,.6187,-2.2147;.1586,1.1821,-2.0366;-.5737,-.4108,1.4558;-1.5362,-.1436,1.4969;-.6697,.4732,-3.1671;-.4079,-1.1034,2.1418;1.4915,2.0099,-1.5127;1.3454,1.9851,-.5424;-2.6905,2.0753,-.7101;-2.1322,2.7496,-.2663;.0007,-2.438,3.1244;.6102,-2.9277,2.5613;-3.0664,.4115,1.3714;-3.202,.9928,2.1266;-2.9818,1.0222,.5967;-1.0419,3.8483,.595;-.3629,3.2037,.8754;-.6245,4.3309,-.1255;.8471,1.8979,1.1422;.3921,1.0483,1.3311;1.5152,2.0042,1.8266; 0.000000 1.385971 0.000000 1.390291 2.288293 0.000000 1.391870 2.282127 2.278095 0.000000 1.506580 2.335894 2.336612 2.378492 0.000000 2.165150 3.275271 2.720190 2.619280 1.051305 0.000000 2.157874 2.556824 3.254518 2.795012 1.023778 1.653745 0.000000 4.931385 5.329929 5.934359 5.206549 3.607494 3.465043 2.840183 0.000000 3.698778 3.858803 5.002403 2.927470 3.781091 3.979128 3.282862 4.317258 0.000000 4.604868 5.866537 3.868675 4.957831 4.259116 3.568639 5.142255 6.483312 7.161801 0.000000 3.514171 3.585939 4.733108 3.850060 2.539797 2.922296 1.522747 1.964987 3.022019 6.446797 0.000000 3.598878 3.727043 4.914149 3.564881 2.900663 3.167901 1.989331 2.391846 2.108711 6.704352 0.996611 0.000000 3.399066 4.628537 3.722327 3.451389 2.481530 1.431479 2.902382 3.710090 4.563505 3.075627 3.812800 3.907770 0.000000 4.129921 5.250095 4.455852 4.342495 2.950434 1.983880 3.201600 3.321248 5.147341 3.356633 3.892691 4.137093 0.999736 0.000000 3.880894 3.597384 5.113295 4.333800 3.091829 3.684460 2.096690 2.602892 3.389439 7.184717 0.963861 1.570564 4.707701 4.783790 0.000000 3.590645 4.919565 3.545695 3.657623 2.943697 1.961257 3.598632 4.666103 5.259714 2.156943 4.690481 4.796214 0.988816 1.615600 5.544309 0.000000 4.138275 4.397658 5.443903 3.509843 3.863255 3.926464 3.223716 3.597226 0.962775 7.190500 2.643588 1.654221 4.351667 4.781451 3.125614 5.162918 0.000000 4.079900 4.639365 5.261272 3.346656 3.715774 3.522001 3.244186 3.520714 1.537698 6.537420 2.936233 2.070304 3.662870 4.122409 3.638125 4.451762 0.981519 0.000000 5.693988 6.208652 6.601949 5.922082 4.319022 3.991809 3.671808 0.970240 5.049378 6.626287 2.928047 3.267192 3.918192 3.335633 3.561965 4.842229 4.258763 4.040367 0.000000 5.900781 6.499688 6.854651 5.898346 4.640248 4.201798 4.014988 1.541490 4.767444 6.794338 3.248331 3.292221 3.922076 3.440175 3.966877 4.859798 3.902745 3.571311 0.981514 0.000000 4.231786 5.571359 3.609912 4.335934 4.033445 3.281162 4.902499 6.322458 6.526158 0.963260 6.185878 6.306038 2.687664 3.205447 6.964777 1.706915 6.596135 5.900666 6.504986 6.554151 0.000000 3.629854 4.929249 2.828780 3.771403 3.739968 3.190690 4.690240 6.512724 6.259435 1.518168 6.079540 6.183509 2.993118 3.673072 6.783800 2.130920 6.461785 5.857474 6.828368 6.910018 0.963579 0.000000 5.444341 6.380562 5.814968 5.806079 4.058665 3.304141 4.052585 3.069973 6.176878 4.445046 4.332511 4.754829 2.626133 1.632563 5.132858 3.155298 5.625518 5.059894 2.691047 3.003539 4.538664 5.107240 0.000000 6.170303 7.177933 6.520758 6.379237 4.853058 4.005748 4.852703 3.641050 6.629291 4.752287 5.052760 5.353689 3.054170 2.112549 5.891254 3.493013 6.025604 5.365405 3.079008 3.155477 4.798208 5.485661 0.962621 0.000000 5.421311 6.216051 6.011729 5.749504 3.982693 3.368561 3.728009 2.163843 5.685963 5.217747 3.678568 4.101439 2.930966 2.063809 4.451260 3.678401 5.043343 4.577090 1.703350 2.109641 5.220875 5.688987 0.990070 1.546017 0.000000 6.512124 7.228605 7.484853 6.124968 5.509029 4.938867 4.979551 3.111489 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4.201081 6.081944 4.865713 1.534378 5.660827 5.642192 2.883601 3.562563 6.332052 2.116562 5.549293 5.252938 6.465584 6.656135 0.970971 0.000000 5.406682 6.326508 5.652738 5.941801 4.019554 3.310208 4.083173 3.186273 5.865472 4.918353 4.513324 4.928746 2.693808 1.722196 5.322939 3.263145 5.749614 5.184487 2.738432 3.089768 4.845081 5.088473 0.000000 6.228789 7.214551 6.432511 6.648233 4.884220 4.093759 4.935657 3.784254 6.453333 5.342286 5.253542 5.581581 3.210560 2.259618 6.088949 3.716179 6.260644 5.592347 3.156030 3.293609 5.284104 5.668100 0.965189 0.000000 5.318600 6.135569 5.806726 5.778615 3.866385 3.282933 3.684105 2.278312 5.441080 5.582696 3.803519 4.246822 2.919655 2.103096 4.589756 3.697261 5.207119 4.705631 1.751865 2.180022 5.387270 5.514059 0.988810 1.553223 0.000000 6.544515 7.399110 7.387246 6.223581 5.475194 4.913283 4.954088 3.141982 4.868109 7.600184 4.251404 3.985517 4.395197 4.220230 5.006570 5.290193 4.122276 3.456892 2.782654 1.803968 7.021182 7.173168 4.195508 4.105589 3.522849 0.000000 5.867460 6.819651 6.655812 5.444686 4.918502 4.294053 4.504556 3.213720 4.147749 6.874693 4.021398 3.622749 3.708591 3.713236 4.858708 4.562100 3.479271 2.684048 3.052265 2.177116 6.231043 6.383979 4.078718 4.067936 3.528671 0.982017 0.000000 6.838180 7.582969 7.804708 6.408124 5.863484 5.426614 5.228905 3.437487 4.834734 8.324075 4.294430 3.921238 5.088489 5.011511 4.927574 5.998802 3.972708 3.452068 3.238389 2.300959 7.690006 7.764968 5.043946 5.022710 4.293790 0.965125 1.545117 0.000000 4.727778 5.858843 5.356205 4.108345 4.106888 3.398566 3.978873 3.842350 3.109452 5.616711 4.025267 3.459716 2.744178 3.199165 4.921991 3.406871 2.773376 1.798652 3.986320 3.402658 4.842348 4.974405 4.289009 4.445828 4.013502 2.762222 1.784826 3.176170 0.000000 4.153629 5.373199 4.632756 3.759590 3.444582 2.603117 3.499436 3.651587 3.213349 4.689864 3.879079 3.495114 1.769703 2.296509 4.821326 2.437473 3.110483 2.243177 3.800152 3.417875 3.959914 4.117982 3.596237 3.845069 3.475120 3.226886 2.332910 3.802194 0.984116 0.000000 5.270806 6.468430 5.747443 4.516075 4.823354 4.067924 4.810305 4.798509 3.629891 5.720302 4.948506 4.327872 3.239782 3.757554 5.828546 3.690326 3.375984 2.417994 4.890335 4.259384 4.911174 5.151221 4.933146 4.976595 4.780492 3.362249 2.402193 3.750734 0.965263 1.559227 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3733,-.6091,-.293;-2.9617,-1.5811,-1.0983;-3.2057,.5195,-.1647;-2.1007,-1.1357,.9889;-1.1056,-.1596,-.9547;-.5929,.5811,-.4433;-.4368,-.9021,-1.1428;2.1533,-.7886,-1.61;-.4399,-2.0576,1.4235;-2.3767,3.6959,.3931;.7294,-1.9443,-1.2308;.7455,-2.2135,-.2767;.161,1.6351,.3074;.7778,2.0566,-.3428;.5271,-2.7386,-1.742;-.5345,2.2851,.5553;.5016,-2.2908,1.4437;.938,-1.4658,1.7485;2.9044,-.17,-1.6881;3.3685,-.247,-.8259;-2.1464,2.9574,.9712;-2.6485,2.2032,.6221;1.9404,2.3903,-1.5688;2.6565,2.943,-1.232;2.3257,1.4829,-1.6459;4.0661,-.3112,.8365;3.242,-.1493,1.3453;4.3066,-1.2249,1.0337;1.644,.155,2.0797;1.1012,.7602,1.525;1.6064,.506,2.9781; 0.5656885 0.3321658 0.2878126 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.65629394e+00 8.77253481e-01 1.36003994e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.008386863 0.003642005 0.001430413 0.001295758 -0.001469127 -0.010761768 -0.000686913 -0.007733182 0.005904678 0.006897327 0.006875168 0.003702350 -0.001644517 0.000353972 -0.000271612 0.001513128 -0.001397663 -0.003034973 0.001845742 -0.002735576 0.001630086 0.002893915 -0.002568351 -0.003030650 0.002772816 -0.001765233 -0.000822648 -0.003093471 -0.001790774 0.001055139 -0.002354118 0.002291417 0.000490823 -0.000493432 0.000017736 -0.000726393 -0.000547243 0.001406977 0.002500245 0.002180551 -0.000944029 0.000412510 -0.000576751 -0.000327232 -0.002050013 -0.000376925 0.001040276 -0.000645697 -0.000138066 0.002366554 -0.001170769 -0.000514813 0.000218383 0.002688396 -0.003122911 0.000079169 -0.000442157 0.001056492 0.001465633 0.000885197 0.000510005 0.001450775 0.002050470 0.003188702 -0.001678871 -0.002126849 -0.001949574 -0.001758979 -0.000256656 -0.001269582 0.001388797 0.002702140 -0.000155219 0.000651163 -0.000909254 -0.002717085 0.000980887 0.001013177 0.002617930 -0.002628602 0.000874661 0.001140329 0.002543491 -0.002052448 -0.000824560 0.001761257 -0.001471602 -0.001141174 -0.002338751 0.000449565 0.002080524 0.000602710 0.001983638 0.010761768 0.002643671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04063131548 -1013.04063173745 -0.000000421969 -1013.04063174009 -0.000000002647 -1013.04063174122 -0.000000001124 -1013.04063174132 -0.000000000105 -1013.04063174 5 1.009737884150e+03 -4.537172706184e+03 1.445901823864e+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) PT37994S Fri Sep 30 00:29:14 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.973306 -0.429163 -0.437601 -0.423305 -0.918999 0.588508 0.574321 0.357181 0.301422 0.314864 -0.804102 0.461330 -0.999262 0.510152 0.346745 0.518402 -0.672738 0.387609 -0.756715 0.405831 -0.618915 0.322240 -0.765956 0.319148 0.432883 -0.698484 0.393478 0.303649 -0.722389 0.393097 0.343466 -0.00000 -24.65615 -24.65354 -24.65057 -19.16816 -19.14175 -19.13467 -19.13395 -19.13373 -19.12402 -19.12386 -19.12280 -19.11401 -6.87355 -1.21111 -1.16803 -1.16543 -1.06916 -1.03206 -1.03105 -1.02340 -1.01812 -1.01408 -1.00665 -1.00348 -0.99480 -0.59821 -0.58270 -0.55568 -0.55012 -0.54413 -0.54318 -0.53776 -0.53297 -0.52916 -0.52522 -0.52347 -0.51177 -0.50267 -0.44786 -0.43764 -0.43101 -0.42688 -0.42474 -0.41254 -0.41044 -0.40669 -0.40211 -0.39664 -0.39040 -0.38817 -0.38092 -0.37896 -0.36801 -0.34352 -0.33869 -0.33146 -0.33043 -0.32515 -0.32375 -0.32142 -0.31561 -0.00501 0.01888 0.02225 0.03194 0.04899 0.05680 0.06505 0.08046 0.08886 0.09968 0.11067 0.11160 0.12081 0.12758 0.13281 0.13846 0.14270 0.15105 0.15616 0.15891 0.16724 0.16957 0.17063 0.17454 0.18159 0.19107 0.19950 0.20431 0.20708 0.21127 0.21618 0.21870 0.22286 0.22603 0.23231 0.24290 0.24456 0.24895 0.25205 0.25931 0.26414 0.27065 0.27261 0.27400 0.27830 0.28346 0.28622 0.28932 0.28981 0.30006 0.30138 0.30716 0.31072 0.31778 0.32117 0.32448 0.33649 0.34078 0.35164 0.37138 0.37456 0.39785 0.40047 0.40589 0.41777 0.42652 0.44943 0.45367 0.46469 0.47765 0.49538 0.50038 0.50654 0.51127 0.52508 0.52558 0.54767 0.55280 0.55765 0.56488 0.56548 0.57551 0.57982 0.60431 0.60564 0.61412 0.62164 0.62869 0.64715 0.64998 0.65466 0.69469 0.69953 0.71363 0.72427 0.78242 0.93143 0.94475 0.95377 0.96558 0.97193 0.98306 0.98424 1.00423 1.00570 1.01416 1.01778 1.03500 1.03733 1.04632 1.05256 1.06582 1.07148 1.07687 1.08023 1.10262 1.10650 1.11396 1.11776 1.12211 1.12574 1.13732 1.16114 1.19174 1.20384 1.22573 1.23588 1.24471 1.27558 1.27901 1.28303 1.29129 1.30156 1.30689 1.31175 1.32364 1.32675 1.33084 1.35134 1.35919 1.37299 1.37642 1.37724 1.39022 1.39699 1.40335 1.40795 1.41720 1.43290 1.43625 1.44881 1.45393 1.46075 1.46768 1.47929 1.49566 1.49974 1.51178 1.51980 1.53310 1.56266 1.57612 1.58605 1.60439 1.60733 1.61642 1.63965 1.65048 1.66578 1.67381 1.69479 1.71113 1.72030 1.74763 1.75120 1.77765 1.79067 1.79983 1.83173 1.87470 1.90718 1.98152 1.99336 2.00972 2.02146 2.02997 2.03417 2.04908 2.05351 2.07255 2.18929 2.19786 2.25368 2.26250 2.27802 2.28644 2.30499 2.31946 2.33114 2.35744 2.37469 2.39417 2.40855 2.42409 2.45435 2.46796 2.57694 2.58422 2.61736 2.64355 2.65020 2.67761 2.68743 2.70741 2.72077 2.73587 2.74880 2.77162 2.79222 2.81017 2.82208 2.86219 2.88737 2.94830 3.07882 3.08103 3.08859 3.09585 3.09685 3.10634 3.12134 3.13286 3.13847 3.14359 3.15455 3.15942 3.16235 3.17436 3.18947 3.20124 3.22022 3.27724 3.29005 3.30820 3.31613 3.32047 3.32838 3.34515 3.35014 3.35925 3.45310 3.62887 3.68350 3.69415 3.69999 3.71586 3.72469 3.73919 3.75771 3.77084 3.79400 3.79566 3.80572 3.82121 3.82980 3.83307 3.87939 3.89420 3.90215 3.90900 3.91842 3.92405 3.93236 3.94407 3.95155 3.95827 3.96894 3.97822 4.08319 4.23830 4.25080 4.39507 4.63747 4.64827 4.99886 5.00286 5.01572 5.02356 5.03788 5.05159 5.05627 5.09407 5.13597 5.37459 5.37869 5.39309 5.40534 5.42865 5.43952 5.47141 5.49041 5.54369 5.62194 5.64723 5.65020 5.66750 5.67949 5.69812 5.70693 5.74178 5.76889 6.29415 6.31230 6.34414 6.39049 6.41198 6.44113 6.46076 6.60852 6.63568 14.55110 49.87225 49.87801 49.88956 49.89850 49.92848 49.93300 49.93956 49.96166 49.97777 66.82257 66.83300 66.84067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.016220 -0.405827 -0.446840 -0.444852 -0.890417 0.576385 0.566904 0.372297 0.300331 0.319357 -0.762628 0.395950 -0.904378 0.475488 0.352564 0.465859 -0.668189 0.387172 -0.759985 0.395100 -0.659723 0.333699 -0.756486 0.322961 0.418270 -0.721824 0.399222 0.311817 -0.716472 0.382587 0.345439 -0.00000 1.85699297e+00 1.05200060e+00 1.03280613e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7200 2.6739 2.6251 6.0266 -107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164 -19.7311 19.3175 0.4136 -11.2729 10.5660 6.7164 12.6332 46.1005 45.7513 12.7299 22.8793 32.9872 3.9934 -14.1208 -31.7870 13.7781 -2963.9381 -1069.4230 -742.2283 -161.5707 44.1350 -61.9202 64.1207 124.5869 73.5464 -511.4665 -648.1532 -405.0197 -93.8901 18.9447 7.8116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0406317 4.987E-9 1.354E-5 -12.362638,-1.9441915,14.3068296,12.0433513,0.3271878,-6.4705757 C01 [X(B1F3H18O9)] -0.458118 1.6971791 1.5910775 0.000003319 -0.000010995 -0.000031185 0.000016718 0.000023171 0.000010262 0.000003248 0.000004579 -0.000017000 0.000012691 0.000013953 0.000005713 -0.000002954 0.000020897 -0.000012686 0.000000279 -0.000005060 -0.000017408 0.000015102 -0.000005809 -0.000000228 0.000017188 0.000008365 -0.000001581 0.000000644 0.000016192 0.000011859 -0.000014522 -0.000019160 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0214,-2.0823,-.9335;1.0528,-2.5977,-2.2269;1.0327,-3.1124,.0266;2.129,-1.2326,-.7188;-.2606,-1.3241,-.7641;-.3943,-.9103,.1761;-.4047,-.5754,-1.4367;-1.9919,1.5249,-1.3393;2.1028,.6689,-1.1438;-.2143,-3.1281,3.1141;-.5706,.7394,-2.2721;.2874,1.1695,-2.0236;-.5775,-.2917,1.5276;-1.5445,-.0988,1.6198;-.5549,.6171,-3.2302;-.3357,-1.0157,2.1483;1.7894,1.581,-1.2492;1.492,1.8293,-.347;-2.6489,1.9794,-.7784;-2.1455,2.7174,-.3701;.4439,-2.5002,2.7896;.7066,-2.8436,1.9202;-3.1771,.4023,1.3971;-3.4631,.9912,2.1062;-3.0372,.9877,.6125;-1.1204,3.9401,.4716;-.4125,3.3394,.7917;-.6956,4.4953,-.1937;.7646,2.0888,1.2774;.3214,1.2316,1.4708;1.3466,2.2666,2.0267; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 9Agua-BF3 CONF137 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0214,-2.0823,-.9335;1.0528,-2.5977,-2.2269;1.0327,-3.1124,.0266;2.129,-1.2326,-.7188;-.2606,-1.3241,-.7641;-.3943,-.9103,.1761;-.4047,-.5754,-1.4367;-1.9919,1.5249,-1.3393;2.1028,.6689,-1.1438;-.2143,-3.1281,3.1141;-.5706,.7394,-2.2721;.2874,1.1695,-2.0236;-.5775,-.2917,1.5276;-1.5445,-.0988,1.6198;-.5549,.6171,-3.2302;-.3357,-1.0157,2.1483;1.7894,1.581,-1.2492;1.492,1.8293,-.347;-2.6489,1.9794,-.7784;-2.1455,2.7174,-.3701;.4439,-2.5002,2.7896;.7066,-2.8436,1.9202;-3.1771,.4023,1.3971;-3.4631,.9912,2.1062;-3.0372,.9877,.6125;-1.1204,3.9401,.4716;-.4125,3.3394,.7917;-.6956,4.4953,-.1937;.7646,2.0888,1.2774;.3214,1.2316,1.4708;1.3466,2.2666,2.0267; Optimization 9Agua-BF3 CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF137/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 20 21 23 23 26 26 27 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 30 23 21 18 29 20 25 26 22 24 25 27 28 29 30 31 1.3927 1.4082 1.4124 1.4991 1.0359 1.0168 1.4976 1.5665 0.9761 0.9701 0.9657 0.9915 0.966 1.7393 0.9904 0.9838 1.7697 1.7222 1.7953 0.9818 1.7987 0.9822 1.7519 1.804 0.971 0.9652 0.9888 0.982 0.9651 1.7848 0.9841 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 20 20 27 18 18 18 27 27 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 27 30 31 30 31 31 111.2409 110.2498 108.1427 109.2815 107.443 110.4411 114.5197 114.7641 106.7348 97.9744 114.8906 106.8252 106.4911 103.6121 105.3325 108.9406 109.3463 121.9324 96.0179 103.6373 101.9718 104.1055 109.9847 102.0546 111.2075 104.7935 95.1696 111.313 98.0901 105.2842 98.4588 108.5652 105.0301 97.008 103.5295 118.9319 111.5154 118.6718 106.2291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 19 26 13 5 5 11 13 13 17 19 19 26 13 6 7 12 14 16 18 20 25 27 30 6 7 12 14 16 18 20 25 27 30 13 11 17 23 21 29 26 23 29 29 13 11 17 23 21 29 26 23 29 29 8 23 1 11 1 1 1 1 8 4 8 23 1 11 1 1 1 1 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8255 166.0457 166.1701 160.4581 172.7543 174.7197 175.6246 173.2515 176.3481 180.7514 171.7631 187.6946 182.2785 176.5423 184.7966 183.1145 177.9573 181.5621 170.3169 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 8 8 25 25 20 20 20 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 27 31 18 27 31 18 27 31 27 30 31 27 30 31 14 24 14 24 27 28 27 28 18 30 31 18 30 31 178.9502 -57.0663 58.7795 -177.237 -60.331 63.6525 -53.1665 59.3995 71.6053 -175.8287 -161.2408 -46.2399 82.8155 70.936 -174.0631 -45.0077 28.2269 -75.8968 -88.2034 167.6729 -96.4904 9.1566 13.6061 119.2531 154.1112 -100.2417 -167.7545 -59.4878 80.927 -170.8062 -58.4952 49.7715 -6.8844 93.5484 -133.438 -119.2538 -18.821 114.1925 109.9057 -149.6614 -16.6479 -154.3086 -40.7413 75.8219 -56.6398 56.9274 173.4906 39.6621 153.7238 -69.6907 44.3711 -51.2809 57.2245 61.7808 170.2863 72.5742 -34.1977 -158.1224 -38.1558 -144.9277 91.1476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00067 0.00085 0.00140 0.00162 0.00222 0.00232 0.00240 0.00296 0.00356 0.00458 0.00465 0.00506 0.00547 0.00645 0.00701 0.00809 0.00880 0.00895 0.00934 0.00996 0.01079 0.01144 0.01148 0.01230 0.01257 0.01327 0.01353 0.01390 0.01412 0.01477 0.01584 0.01635 0.01716 0.01800 0.01862 0.01940 0.02072 0.02159 0.02395 0.02444 0.02585 0.02948 0.03329 0.03458 0.03750 0.04071 0.04290 0.04497 0.05283 0.05428 0.05922 0.06413 0.06564 0.07291 0.07571 0.08665 0.09294 0.09692 0.12524 0.14105 0.16996 0.19052 0.20513 0.28242 0.28882 0.34246 0.36112 0.36657 0.39463 0.41571 0.42222 0.42814 0.43811 0.45038 0.45547 0.45974 0.46411 0.46652 0.49670 0.50108 0.52322 0.52591 0.52653 0.52660 0.52670 0.54822 Angle between quadratic step and forces= 71.24 degrees. 1 2 3 0.00201120 0.00000225 0.00000000 0.00000124 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.63175 2.66110 2.66898 2.83281 1.95754 1.92148 2.83004 2.96031 1.84459 1.83331 1.82500 1.87357 1.82553 3.28676 1.87155 1.85903 3.34425 3.25448 3.39253 1.85540 3.39896 1.85612 3.31055 3.40901 1.83487 1.82394 1.86858 1.85574 1.82382 3.37283 1.85971 1.82408 1.94152 1.92422 1.88745 1.90732 1.87523 1.92756 1.99875 2.00301 1.86287 1.70998 2.00522 1.86445 1.85862 1.80837 1.83840 1.90137 1.90845 2.12812 1.67583 1.80881 1.77974 1.81698 1.91960 1.78119 1.94094 1.82899 1.66102 1.94278 1.71200 1.83756 1.71843 1.89482 1.83312 1.69311 1.80693 2.07575 1.94631 2.07121 1.85405 3.13244 3.05128 2.89804 2.90022 2.80052 3.01513 3.04943 3.06523 3.02381 3.07785 3.15471 2.99783 3.27589 3.18136 3.08124 3.22531 3.19595 3.10594 3.16886 2.97259 3.12327 -0.99599 1.02590 -3.09337 -1.05297 1.11095 -0.92793 1.03672 1.24975 -3.06879 -2.81418 -0.80704 1.44540 1.23807 -3.03797 -0.78553 0.49265 -1.32465 -1.53944 2.92644 -1.68408 0.15981 0.23747 2.08136 2.68975 -1.74955 -2.92787 -1.03826 1.41244 -2.98113 -1.02093 0.86868 -0.12016 1.63273 -2.32893 -2.08137 -0.32849 1.99304 1.91822 -2.61208 -0.29056 -2.69319 -0.71107 1.32334 -0.98855 0.99357 3.02798 0.69223 2.68299 -1.21633 0.77442 -0.89502 0.99876 1.07828 2.97206 1.26666 -0.59686 -2.75976 -0.66595 -2.52947 1.59083 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00007 0.00008 0.00008 -0.00011 -0.00006 0.00045 0.00026 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00020 -0.00001 0.00002 0.00003 0.00015 -0.00024 -0.00002 0.00019 0.00001 0.00023 -0.00011 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00013 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00004 -0.00006 -0.00006 -0.00009 0.00007 0.00001 -0.00064 0.00006 -0.00003 -0.00043 -0.00025 -0.00028 -0.00133 0.00215 -0.00022 0.00001 0.00015 -0.00008 -0.00033 0.00002 -0.00024 -0.00001 0.00031 -0.00045 0.00059 -0.00003 -0.00058 0.00068 -0.00003 -0.00120 -0.00014 0.00087 0.00156 -0.00089 -0.00002 0.00023 -0.00004 -0.00008 0.00058 0.00054 -0.00005 -0.00022 -0.00006 0.00054 0.00040 -0.00005 0.00010 0.00027 0.00018 0.00133 -0.00009 0.00018 0.00030 -0.00039 -0.00031 0.00032 0.00029 0.00027 0.00024 0.00029 0.00026 0.00010 -0.00004 0.00003 -0.00011 -0.00155 -0.00209 0.00004 -0.00149 -0.00202 0.00011 -0.00001 0.00002 0.00071 0.00074 0.00084 0.00096 0.00038 0.00050 0.00058 0.00070 0.00069 0.00089 0.00127 0.00147 0.00012 0.00032 -0.00029 -0.00131 -0.00142 0.00041 -0.00061 -0.00072 0.00034 -0.00069 -0.00079 -0.00054 0.00076 0.00108 -0.00074 0.00056 0.00088 -0.00088 -0.00111 -0.00073 -0.00096 -0.00098 -0.00113 -0.00141 -0.00156 0.00093 0.00117 0.00038 0.00033 0.00057 -0.00021 -0.00010 -0.00007 0.00008 0.00008 -0.00011 -0.00006 0.00045 0.00026 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00020 -0.00001 0.00002 0.00003 0.00015 -0.00024 -0.00002 0.00019 0.00001 0.00023 -0.00012 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00013 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00004 -0.00006 -0.00006 -0.00009 0.00007 0.00001 -0.00064 0.00006 -0.00003 -0.00043 -0.00025 -0.00028 -0.00133 0.00215 -0.00022 0.00001 0.00015 -0.00008 -0.00033 0.00002 -0.00024 -0.00001 0.00031 -0.00045 0.00059 -0.00003 -0.00058 0.00068 -0.00003 -0.00119 -0.00014 0.00087 0.00156 -0.00089 -0.00002 0.00023 -0.00004 -0.00008 0.00058 0.00054 -0.00005 -0.00022 -0.00006 0.00054 0.00040 -0.00005 0.00010 0.00027 0.00018 0.00133 -0.00009 0.00018 0.00030 -0.00039 -0.00031 0.00032 0.00029 0.00027 0.00024 0.00029 0.00026 0.00010 -0.00004 0.00003 -0.00011 -0.00155 -0.00209 0.00004 -0.00149 -0.00202 0.00011 -0.00001 0.00002 0.00071 0.00074 0.00084 0.00096 0.00038 0.00050 0.00058 0.00070 0.00069 0.00089 0.00127 0.00147 0.00012 0.00032 -0.00029 -0.00131 -0.00142 0.00041 -0.00062 -0.00072 0.00034 -0.00068 -0.00079 -0.00054 0.00076 0.00108 -0.00074 0.00056 0.00088 -0.00088 -0.00111 -0.00073 -0.00096 -0.00098 -0.00113 -0.00141 -0.00156 0.00093 0.00117 0.00039 0.00033 0.00057 -0.00021 2.63165 2.66103 2.66905 2.83289 1.95744 1.92142 2.83049 2.96056 1.84461 1.83330 1.82499 1.87357 1.82553 3.28656 1.87155 1.85905 3.34428 3.25463 3.39229 1.85538 3.39915 1.85612 3.31078 3.40889 1.83485 1.82393 1.86855 1.85573 1.82382 3.37296 1.85970 1.82408 1.94154 1.92423 1.88745 1.90731 1.87528 1.92750 1.99868 2.00292 1.86294 1.70998 2.00458 1.86451 1.85859 1.80795 1.83815 1.90110 1.90712 2.13028 1.67561 1.80882 1.77989 1.81691 1.91927 1.78121 1.94070 1.82898 1.66134 1.94233 1.71259 1.83753 1.71785 1.89550 1.83309 1.69191 1.80679 2.07662 1.94787 2.07032 1.85403 3.13267 3.05124 2.89797 2.90080 2.80106 3.01508 3.04921 3.06516 3.02435 3.07826 3.15466 2.99793 3.27616 3.18154 3.08257 3.22522 3.19613 3.10624 3.16846 2.97228 3.12359 -0.99571 1.02617 -3.09313 -1.05268 1.11121 -0.92783 1.03668 1.24977 -3.06890 -2.81574 -0.80913 1.44544 1.23658 -3.03999 -0.78543 0.49264 -1.32463 -1.53873 2.92718 -1.68323 0.16078 0.23785 2.08186 2.69033 -1.74885 -2.92718 -1.03736 1.41371 -2.97966 -1.02081 0.86900 -0.12045 1.63142 -2.33035 -2.08097 -0.32910 1.99231 1.91855 -2.61277 -0.29135 -2.69373 -0.71031 1.32442 -0.98929 0.99414 3.02886 0.69135 2.68188 -1.21707 0.77346 -0.89601 0.99762 1.07687 2.97050 1.26759 -0.59569 -2.75937 -0.66561 -2.52889 1.59061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.009894 0.002011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.105534e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1068.5121921983 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) -0.0330471600 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392661 0.000000 1.408195 2.311605 0.000000 1.412362 2.301270 2.300278 0.000000 1.499058 2.342398 2.344300 2.391818 0.000000 2.146889 3.273498 2.628318 2.696676 1.035888 0.000000 2.134954 2.615043 3.262527 2.714262 1.016804 1.647279 0.000000 4.717718 5.201321 5.702494 4.997132 3.383069 3.283112 2.634349 0.000000 2.963588 3.598114 4.100444 1.948669 3.114797 3.235942 2.814505 4.187770 0.000000 4.359307 5.514792 3.329838 4.875987 4.277464 3.685509 5.221387 6.681537 6.157572 0.000000 3.505527 3.711304 4.763538 3.686448 2.574583 2.957422 1.566526 1.872763 2.902609 6.640480 0.000000 3.507316 3.849494 4.805567 3.296085 2.846899 3.103053 1.966700 2.406276 2.078482 6.716927 0.991450 0.000000 3.437998 4.698053 3.578015 3.641049 2.533403 1.497594 2.982903 3.676923 3.904220 3.270170 3.937161 3.936302 0.000000 4.127660 5.271369 4.273430 4.499972 2.971964 2.016359 3.296743 3.404761 4.639956 3.630348 4.098506 4.270690 0.990382 0.000000 3.878999 3.731771 5.199664 4.114881 3.152270 3.736541 2.158955 2.542601 3.379250 7.375157 0.966030 1.571829 4.843921 5.001424 0.000000 3.532273 4.855201 3.281858 3.787172 2.929605 1.975860 3.612613 4.621732 4.429664 2.325931 4.761868 4.750581 0.983757 1.606587 5.625151 0.000000 3.756252 4.354326 4.922269 2.883287 3.588555 3.606461 3.082085 3.782840 0.970149 6.725230 2.706386 1.739280 4.101204 4.708246 3.217108 4.775123 0.000000 3.983260 4.829641 4.977112 3.149569 3.631796 3.367099 3.250789 3.635296 1.534391 6.282267 3.024662 2.167383 3.506554 4.099562 3.738009 4.202532 0.981836 0.000000 5.476607 6.062232 6.334753 5.757595 4.076475 3.787457 3.463639 0.976117 4.942613 6.867758 2.843948 3.290707 3.842749 3.360051 3.500315 4.784029 4.480984 4.166085 0.000000 5.777841 6.475042 6.651642 5.830574 4.476766 4.065057 3.874261 1.544300 4.779337 7.073803 3.163856 3.324012 3.887726 3.500195 3.888616 4.853128 4.188952 3.744406 0.982215 0.000000 3.790731 5.054262 2.890644 4.093382 3.808943 3.171869 4.720915 6.259556 5.316672 0.965748 6.094696 6.054603 2.741022 3.330010 6.852259 1.795250 5.897345 5.448111 6.508696 6.626563 0.000000 2.970236 4.168798 1.940222 3.403389 3.232606 2.826951 4.201081 6.081944 4.865713 1.534378 5.660827 5.642192 2.883601 3.562563 6.332052 2.116562 5.549293 5.252938 6.465584 6.656135 0.970971 0.000000 5.406682 6.326508 5.652738 5.941801 4.019554 3.310208 4.083173 3.186273 5.865472 4.918353 4.513324 4.928746 2.693808 1.722196 5.322939 3.263145 5.749614 5.184487 2.738432 3.089768 4.845081 5.088473 0.000000 6.228789 7.214551 6.432511 6.648233 4.884220 4.093759 4.935657 3.784254 6.453333 5.342286 5.253542 5.581581 3.210560 2.259618 6.088949 3.716179 6.260644 5.592347 3.156030 3.293609 5.284104 5.668100 0.965189 0.000000 5.318600 6.135569 5.806726 5.778615 3.866385 3.282933 3.684105 2.278312 5.441080 5.582696 3.803519 4.246822 2.919655 2.103096 4.589756 3.697261 5.207119 4.705631 1.751865 2.180022 5.387270 5.514059 0.988810 1.553223 0.000000 6.544515 7.399110 7.387246 6.223581 5.475194 4.913283 4.954088 3.141982 4.868109 7.600184 4.251404 3.985517 4.395197 4.220230 5.006570 5.290193 4.122276 3.456892 2.782654 1.803968 7.021182 7.173168 4.195508 4.105589 3.522849 0.000000 5.867460 6.819651 6.655812 5.444686 4.918502 4.294053 4.504556 3.213720 4.147749 6.874693 4.021398 3.622749 3.708591 3.713236 4.858708 4.562100 3.479271 2.684048 3.052265 2.177116 6.231043 6.383979 4.078718 4.067936 3.528671 0.982017 0.000000 6.838180 7.582969 7.804708 6.408124 5.863484 5.426614 5.228905 3.437487 4.834734 8.324075 4.294430 3.921238 5.088489 5.011511 4.927574 5.998802 3.972708 3.452068 3.238389 2.300959 7.690006 7.764968 5.043946 5.022710 4.293790 0.965125 1.545117 0.000000 4.727778 5.858843 5.356205 4.108345 4.106888 3.398566 3.978873 3.842350 3.109452 5.616711 4.025267 3.459716 2.744178 3.199165 4.921991 3.406871 2.773376 1.798652 3.986320 3.402658 4.842348 4.974405 4.289009 4.445828 4.013502 2.762222 1.784826 3.176170 0.000000 4.153629 5.373199 4.632756 3.759590 3.444582 2.603117 3.499436 3.651587 3.213349 4.689864 3.879079 3.495114 1.769703 2.296509 4.821326 2.437473 3.110483 2.243177 3.800152 3.417875 3.959914 4.117982 3.596237 3.845069 3.475120 3.226886 2.332910 3.802194 0.984116 0.000000 5.270806 6.468430 5.747443 4.516075 4.823354 4.067924 4.810305 4.798509 3.629891 5.720302 4.948506 4.327872 3.239782 3.757554 5.828546 3.690326 3.375984 2.417994 4.890335 4.259384 4.911174 5.151221 4.933146 4.976595 4.780492 3.362249 2.402193 3.750734 0.965263 1.559227 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3733,-.6091,-.293;-2.9617,-1.5811,-1.0983;-3.2057,.5195,-.1647;-2.1007,-1.1357,.9889;-1.1056,-.1596,-.9547;-.5929,.5811,-.4433;-.4368,-.9021,-1.1428;2.1533,-.7886,-1.61;-.4399,-2.0576,1.4235;-2.3767,3.6959,.3931;.7294,-1.9443,-1.2308;.7455,-2.2135,-.2767;.161,1.6351,.3074;.7778,2.0566,-.3428;.5271,-2.7386,-1.742;-.5345,2.2851,.5553;.5016,-2.2908,1.4437;.938,-1.4658,1.7485;2.9044,-.17,-1.6881;3.3685,-.247,-.8259;-2.1464,2.9574,.9712;-2.6485,2.2032,.6221;1.9404,2.3903,-1.5688;2.6565,2.943,-1.232;2.3257,1.4829,-1.6459;4.0661,-.3112,.8365;3.242,-.1493,1.3453;4.3066,-1.2249,1.0337;1.644,.155,2.0797;1.1012,.7602,1.525;1.6064,.506,2.9781; 0.5656885 0.3321658 0.2878126 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04063174128 -1013.04063174 1 1.009737872283e+03 -4.537172700734e+03 1.445901830281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.34D+01 1.23D+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= 2.11D+00 1.41D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.07D-02 1.99D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-04 9.84D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.17D-07 4.15D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.36D-10 1.19D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-13 2.74D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.35D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.877 -1.176 118.390 -0.272 2.461 112.947 108.767 -0.838 111.944 0.669 2.568 106.070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10601.100S Fri Sep 30 00:51:21 2022 -24.65615 -24.65354 -24.65057 -19.16816 -19.14175 -19.13467 -19.13395 -19.13373 -19.12402 -19.12386 -19.12280 -19.11401 -6.87355 -1.21111 -1.16803 -1.16543 -1.06916 -1.03206 -1.03105 -1.02340 -1.01812 -1.01408 -1.00665 -1.00348 -0.99480 -0.59821 -0.58270 -0.55568 -0.55012 -0.54413 -0.54318 -0.53776 -0.53297 -0.52916 -0.52522 -0.52347 -0.51177 -0.50267 -0.44786 -0.43764 -0.43101 -0.42688 -0.42474 -0.41254 -0.41044 -0.40669 -0.40211 -0.39664 -0.39040 -0.38817 -0.38092 -0.37896 -0.36801 -0.34352 -0.33869 -0.33146 -0.33043 -0.32515 -0.32375 -0.32142 -0.31561 -0.00501 0.01888 0.02225 0.03194 0.04899 0.05680 0.06505 0.08046 0.08886 0.09968 0.11067 0.11160 0.12081 0.12758 0.13281 0.13846 0.14270 0.15105 0.15616 0.15891 0.16724 0.16957 0.17063 0.17454 0.18159 0.19107 0.19950 0.20431 0.20708 0.21127 0.21618 0.21870 0.22286 0.22603 0.23231 0.24290 0.24456 0.24895 0.25205 0.25931 0.26414 0.27065 0.27261 0.27400 0.27830 0.28346 0.28622 0.28932 0.28981 0.30006 0.30138 0.30716 0.31072 0.31778 0.32117 0.32448 0.33649 0.34078 0.35164 0.37138 0.37456 0.39785 0.40047 0.40589 0.41777 0.42652 0.44943 0.45367 0.46469 0.47765 0.49538 0.50038 0.50654 0.51127 0.52508 0.52558 0.54767 0.55280 0.55765 0.56488 0.56548 0.57551 0.57982 0.60431 0.60564 0.61412 0.62164 0.62869 0.64715 0.64998 0.65466 0.69469 0.69953 0.71363 0.72427 0.78242 0.93143 0.94475 0.95377 0.96558 0.97193 0.98306 0.98424 1.00423 1.00570 1.01416 1.01778 1.03500 1.03733 1.04632 1.05256 1.06582 1.07148 1.07687 1.08023 1.10262 1.10650 1.11396 1.11776 1.12211 1.12574 1.13732 1.16114 1.19174 1.20384 1.22573 1.23588 1.24471 1.27558 1.27901 1.28303 1.29129 1.30156 1.30689 1.31175 1.32364 1.32675 1.33084 1.35134 1.35919 1.37299 1.37642 1.37724 1.39022 1.39699 1.40335 1.40795 1.41720 1.43290 1.43625 1.44881 1.45393 1.46075 1.46768 1.47929 1.49566 1.49974 1.51178 1.51980 1.53310 1.56266 1.57612 1.58605 1.60439 1.60733 1.61642 1.63965 1.65048 1.66578 1.67381 1.69479 1.71113 1.72030 1.74763 1.75120 1.77765 1.79067 1.79983 1.83173 1.87470 1.90718 1.98152 1.99336 2.00972 2.02146 2.02997 2.03417 2.04908 2.05351 2.07255 2.18929 2.19786 2.25368 2.26250 2.27802 2.28644 2.30499 2.31946 2.33114 2.35744 2.37469 2.39417 2.40855 2.42409 2.45435 2.46796 2.57694 2.58422 2.61736 2.64355 2.65020 2.67761 2.68743 2.70741 2.72077 2.73587 2.74880 2.77162 2.79222 2.81017 2.82208 2.86219 2.88737 2.94830 3.07882 3.08103 3.08859 3.09585 3.09685 3.10634 3.12134 3.13286 3.13847 3.14359 3.15455 3.15942 3.16235 3.17436 3.18947 3.20124 3.22022 3.27724 3.29005 3.30820 3.31613 3.32047 3.32838 3.34515 3.35014 3.35925 3.45311 3.62887 3.68350 3.69415 3.69999 3.71586 3.72469 3.73919 3.75771 3.77084 3.79400 3.79566 3.80572 3.82121 3.82980 3.83307 3.87939 3.89420 3.90215 3.90900 3.91842 3.92405 3.93236 3.94407 3.95154 3.95827 3.96894 3.97822 4.08319 4.23830 4.25080 4.39507 4.63747 4.64827 4.99886 5.00286 5.01572 5.02356 5.03788 5.05159 5.05627 5.09406 5.13596 5.37459 5.37869 5.39309 5.40534 5.42865 5.43952 5.47141 5.49041 5.54369 5.62194 5.64723 5.65020 5.66750 5.67949 5.69812 5.70693 5.74178 5.76889 6.29415 6.31230 6.34414 6.39049 6.41198 6.44113 6.46076 6.60852 6.63568 14.55110 49.87225 49.87801 49.88956 49.89850 49.92848 49.93300 49.93956 49.96166 49.97777 66.82257 66.83300 66.84067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.016220 -0.405827 -0.446840 -0.444852 -0.890416 0.576385 0.566903 0.372297 0.300330 0.319356 -0.762628 0.395950 -0.904380 0.475489 0.352564 0.465859 -0.668188 0.387172 -0.759985 0.395101 -0.659722 0.333699 -0.756485 0.322960 0.418269 -0.721824 0.399222 0.311817 -0.716472 0.382587 0.345439 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.016220 -0.405827 -0.446840 -0.444852 0.252872 -0.014114 0.036968 0.019314 0.007412 -0.006667 -0.015256 -0.010785 0.011554 -0.00000 1.85699224e+00 1.05200156e+00 1.03280620e+00 1.16876613e+02 -1.17621309e+00 1.18390109e+02 -2.72179847e-01 2.46107891e+00 1.12947196e+02 -13.8720 -0.0010 0.0005 0.0009 6.0908 14.8141 23.1582 31.0776 33.6208 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 16.8910 30.3067 33.4856 41.5114 43.6605 51.0911 65.3600 77.3657 82.9111 94.4959 107.2145 122.9237 134.0366 153.4750 170.0915 198.3507 202.3343 215.5329 226.4853 232.8835 237.4657 242.8928 252.6093 262.7849 267.7819 280.9624 284.5034 287.0165 328.8080 351.1271 367.2881 374.9548 384.0301 426.1561 447.6740 454.5414 471.6046 480.2967 485.1719 504.5244 510.5986 516.6094 563.5732 628.2560 655.0528 677.1154 728.2177 739.3860 766.7101 773.8232 786.9742 837.8594 845.7595 882.6664 932.5081 980.9862 1009.8467 1037.1087 1170.1593 1327.4066 1596.9935 1605.7023 1610.1495 1612.2834 1616.0667 1632.4162 1647.6531 1650.2849 1751.0488 2431.9129 2796.6119 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1068.5121921983 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) -0.0330471600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392661 0.000000 1.408195 2.311605 0.000000 1.412362 2.301270 2.300278 0.000000 1.499058 2.342398 2.344300 2.391818 0.000000 2.146889 3.273498 2.628318 2.696676 1.035888 0.000000 2.134954 2.615043 3.262527 2.714262 1.016804 1.647279 0.000000 4.717718 5.201321 5.702494 4.997132 3.383069 3.283112 2.634349 0.000000 2.963588 3.598114 4.100444 1.948669 3.114797 3.235942 2.814505 4.187770 0.000000 4.359307 5.514792 3.329838 4.875987 4.277464 3.685509 5.221387 6.681537 6.157572 0.000000 3.505527 3.711304 4.763538 3.686448 2.574583 2.957422 1.566526 1.872763 2.902609 6.640480 0.000000 3.507316 3.849494 4.805567 3.296085 2.846899 3.103053 1.966700 2.406276 2.078482 6.716927 0.991450 0.000000 3.437998 4.698053 3.578015 3.641049 2.533403 1.497594 2.982903 3.676923 3.904220 3.270170 3.937161 3.936302 0.000000 4.127660 5.271369 4.273430 4.499972 2.971964 2.016359 3.296743 3.404761 4.639956 3.630348 4.098506 4.270690 0.990382 0.000000 3.878999 3.731771 5.199664 4.114881 3.152270 3.736541 2.158955 2.542601 3.379250 7.375157 0.966030 1.571829 4.843921 5.001424 0.000000 3.532273 4.855201 3.281858 3.787172 2.929605 1.975860 3.612613 4.621732 4.429664 2.325931 4.761868 4.750581 0.983757 1.606587 5.625151 0.000000 3.756252 4.354326 4.922269 2.883287 3.588555 3.606461 3.082085 3.782840 0.970149 6.725230 2.706386 1.739280 4.101204 4.708246 3.217108 4.775123 0.000000 3.983260 4.829641 4.977112 3.149569 3.631796 3.367099 3.250789 3.635296 1.534391 6.282267 3.024662 2.167383 3.506554 4.099562 3.738009 4.202532 0.981836 0.000000 5.476607 6.062232 6.334753 5.757595 4.076475 3.787457 3.463639 0.976117 4.942613 6.867758 2.843948 3.290707 3.842749 3.360051 3.500315 4.784029 4.480984 4.166085 0.000000 5.777841 6.475042 6.651642 5.830574 4.476766 4.065057 3.874261 1.544300 4.779337 7.073803 3.163856 3.324012 3.887726 3.500195 3.888616 4.853128 4.188952 3.744406 0.982215 0.000000 3.790731 5.054262 2.890644 4.093382 3.808943 3.171869 4.720915 6.259556 5.316672 0.965748 6.094696 6.054603 2.741022 3.330010 6.852259 1.795250 5.897345 5.448111 6.508696 6.626563 0.000000 2.970236 4.168798 1.940222 3.403389 3.232606 2.826951 4.201081 6.081944 4.865713 1.534378 5.660827 5.642192 2.883601 3.562563 6.332052 2.116562 5.549293 5.252938 6.465584 6.656135 0.970971 0.000000 5.406682 6.326508 5.652738 5.941801 4.019554 3.310208 4.083173 3.186273 5.865472 4.918353 4.513324 4.928746 2.693808 1.722196 5.322939 3.263145 5.749614 5.184487 2.738432 3.089768 4.845081 5.088473 0.000000 6.228789 7.214551 6.432511 6.648233 4.884220 4.093759 4.935657 3.784254 6.453333 5.342286 5.253542 5.581581 3.210560 2.259618 6.088949 3.716179 6.260644 5.592347 3.156030 3.293609 5.284104 5.668100 0.965189 0.000000 5.318600 6.135569 5.806726 5.778615 3.866385 3.282933 3.684105 2.278312 5.441080 5.582696 3.803519 4.246822 2.919655 2.103096 4.589756 3.697261 5.207119 4.705631 1.751865 2.180022 5.387270 5.514059 0.988810 1.553223 0.000000 6.544515 7.399110 7.387246 6.223581 5.475194 4.913283 4.954088 3.141982 4.868109 7.600184 4.251404 3.985517 4.395197 4.220230 5.006570 5.290193 4.122276 3.456892 2.782654 1.803968 7.021182 7.173168 4.195508 4.105589 3.522849 0.000000 5.867460 6.819651 6.655812 5.444686 4.918502 4.294053 4.504556 3.213720 4.147749 6.874693 4.021398 3.622749 3.708591 3.713236 4.858708 4.562100 3.479271 2.684048 3.052265 2.177116 6.231043 6.383979 4.078718 4.067936 3.528671 0.982017 0.000000 6.838180 7.582969 7.804708 6.408124 5.863484 5.426614 5.228905 3.437487 4.834734 8.324075 4.294430 3.921238 5.088489 5.011511 4.927574 5.998802 3.972708 3.452068 3.238389 2.300959 7.690006 7.764968 5.043946 5.022710 4.293790 0.965125 1.545117 0.000000 4.727778 5.858843 5.356205 4.108345 4.106888 3.398566 3.978873 3.842350 3.109452 5.616711 4.025267 3.459716 2.744178 3.199165 4.921991 3.406871 2.773376 1.798652 3.986320 3.402658 4.842348 4.974405 4.289009 4.445828 4.013502 2.762222 1.784826 3.176170 0.000000 4.153629 5.373199 4.632756 3.759590 3.444582 2.603117 3.499436 3.651587 3.213349 4.689864 3.879079 3.495114 1.769703 2.296509 4.821326 2.437473 3.110483 2.243177 3.800152 3.417875 3.959914 4.117982 3.596237 3.845069 3.475120 3.226886 2.332910 3.802194 0.984116 0.000000 5.270806 6.468430 5.747443 4.516075 4.823354 4.067924 4.810305 4.798509 3.629891 5.720302 4.948506 4.327872 3.239782 3.757554 5.828546 3.690326 3.375984 2.417994 4.890335 4.259384 4.911174 5.151221 4.933146 4.976595 4.780492 3.362249 2.402193 3.750734 0.965263 1.559227 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3733,-.6091,-.293;-2.9617,-1.5811,-1.0983;-3.2057,.5195,-.1647;-2.1007,-1.1357,.9889;-1.1056,-.1596,-.9547;-.5929,.5811,-.4433;-.4368,-.9021,-1.1428;2.1533,-.7886,-1.61;-.4399,-2.0576,1.4235;-2.3767,3.6959,.3931;.7294,-1.9443,-1.2308;.7455,-2.2135,-.2767;.161,1.6351,.3074;.7778,2.0566,-.3428;.5271,-2.7386,-1.742;-.5345,2.2851,.5553;.5016,-2.2908,1.4437;.938,-1.4658,1.7485;2.9044,-.17,-1.6881;3.3685,-.247,-.8259;-2.1464,2.9574,.9712;-2.6485,2.2032,.6221;1.9404,2.3903,-1.5688;2.6565,2.943,-1.232;2.3257,1.4829,-1.6459;4.0661,-.3112,.8365;3.242,-.1493,1.3453;4.3066,-1.2249,1.0337;1.644,.155,2.0797;1.1012,.7602,1.525;1.6064,.506,2.9781; 0.5656885 0.3321658 0.2878126 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04063174127 -1013.04063174 1 1.009737889868e+03 -4.537172708355e+03 1.445901820317e+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. PT137.300S Fri Sep 30 00:51:38 2022 -24.65615 -24.65354 -24.65057 -19.16816 -19.14175 -19.13467 -19.13395 -19.13373 -19.12402 -19.12386 -19.12280 -19.11401 -6.87355 -1.21111 -1.16803 -1.16543 -1.06916 -1.03206 -1.03105 -1.02340 -1.01812 -1.01408 -1.00665 -1.00348 -0.99480 -0.59821 -0.58270 -0.55568 -0.55012 -0.54413 -0.54318 -0.53776 -0.53297 -0.52917 -0.52522 -0.52347 -0.51177 -0.50267 -0.44786 -0.43764 -0.43101 -0.42688 -0.42474 -0.41254 -0.41044 -0.40669 -0.40211 -0.39664 -0.39040 -0.38817 -0.38092 -0.37896 -0.36801 -0.34352 -0.33869 -0.33146 -0.33043 -0.32515 -0.32375 -0.32142 -0.31561 -0.00501 0.01888 0.02225 0.03194 0.04899 0.05680 0.06505 0.08046 0.08886 0.09968 0.11067 0.11160 0.12081 0.12758 0.13281 0.13846 0.14270 0.15105 0.15616 0.15891 0.16724 0.16957 0.17063 0.17454 0.18159 0.19107 0.19950 0.20431 0.20708 0.21127 0.21618 0.21870 0.22286 0.22603 0.23231 0.24290 0.24456 0.24895 0.25205 0.25931 0.26414 0.27065 0.27261 0.27400 0.27830 0.28346 0.28622 0.28932 0.28981 0.30006 0.30138 0.30716 0.31072 0.31778 0.32117 0.32448 0.33649 0.34078 0.35164 0.37138 0.37456 0.39785 0.40047 0.40589 0.41777 0.42652 0.44943 0.45367 0.46469 0.47765 0.49538 0.50038 0.50654 0.51127 0.52508 0.52558 0.54767 0.55280 0.55765 0.56488 0.56548 0.57551 0.57982 0.60431 0.60564 0.61412 0.62164 0.62869 0.64715 0.64998 0.65466 0.69469 0.69953 0.71363 0.72427 0.78242 0.93143 0.94475 0.95377 0.96558 0.97193 0.98306 0.98424 1.00423 1.00570 1.01416 1.01778 1.03500 1.03733 1.04632 1.05256 1.06582 1.07148 1.07687 1.08023 1.10262 1.10650 1.11396 1.11776 1.12211 1.12574 1.13732 1.16114 1.19174 1.20384 1.22573 1.23588 1.24471 1.27558 1.27901 1.28303 1.29129 1.30156 1.30689 1.31175 1.32364 1.32675 1.33084 1.35134 1.35919 1.37299 1.37642 1.37724 1.39022 1.39699 1.40335 1.40795 1.41720 1.43290 1.43625 1.44881 1.45393 1.46075 1.46768 1.47929 1.49566 1.49974 1.51178 1.51980 1.53310 1.56266 1.57612 1.58605 1.60439 1.60733 1.61642 1.63965 1.65048 1.66578 1.67381 1.69479 1.71113 1.72030 1.74763 1.75120 1.77765 1.79067 1.79983 1.83173 1.87470 1.90718 1.98152 1.99336 2.00972 2.02146 2.02997 2.03417 2.04908 2.05351 2.07255 2.18929 2.19786 2.25368 2.26250 2.27802 2.28644 2.30499 2.31946 2.33114 2.35744 2.37469 2.39417 2.40855 2.42409 2.45435 2.46796 2.57694 2.58422 2.61736 2.64355 2.65020 2.67761 2.68743 2.70741 2.72077 2.73587 2.74880 2.77162 2.79222 2.81017 2.82208 2.86219 2.88737 2.94830 3.07882 3.08103 3.08859 3.09585 3.09685 3.10634 3.12134 3.13286 3.13847 3.14359 3.15455 3.15942 3.16235 3.17436 3.18947 3.20124 3.22022 3.27724 3.29005 3.30820 3.31613 3.32047 3.32838 3.34515 3.35014 3.35925 3.45310 3.62887 3.68350 3.69415 3.69999 3.71586 3.72469 3.73919 3.75771 3.77084 3.79400 3.79566 3.80572 3.82121 3.82980 3.83307 3.87939 3.89420 3.90215 3.90900 3.91842 3.92405 3.93236 3.94407 3.95155 3.95827 3.96894 3.97822 4.08319 4.23830 4.25080 4.39507 4.63747 4.64827 4.99886 5.00286 5.01572 5.02356 5.03788 5.05159 5.05627 5.09407 5.13597 5.37459 5.37869 5.39309 5.40534 5.42865 5.43952 5.47141 5.49041 5.54369 5.62194 5.64723 5.65020 5.66750 5.67949 5.69812 5.70693 5.74178 5.76889 6.29415 6.31230 6.34414 6.39049 6.41197 6.44113 6.46076 6.60852 6.63568 14.55110 49.87225 49.87800 49.88956 49.89850 49.92848 49.93300 49.93956 49.96166 49.97777 66.82257 66.83300 66.84067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.016220 -0.405827 -0.446840 -0.444852 -0.890418 0.576385 0.566904 0.372297 0.300331 0.319357 -0.762628 0.395950 -0.904377 0.475488 0.352564 0.465858 -0.668189 0.387172 -0.759984 0.395100 -0.659723 0.333699 -0.756486 0.322961 0.418270 -0.721824 0.399222 0.311817 -0.716473 0.382588 0.345439 -0.00000 4.7200 2.6739 2.6251 6.0266 -107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164 -19.7311 19.3175 0.4136 -11.2729 10.5660 6.7164 12.6331 46.1005 45.7513 12.7299 22.8793 32.9872 3.9934 -14.1208 -31.7870 13.7781 -2963.9380 -1069.4228 -742.2282 -161.5706 44.1350 -61.9202 64.1207 124.5869 73.5464 -511.4664 -648.1532 -405.0197 -93.8901 18.9447 7.8116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406317 RMSD=6.982e-09 Dipole=-0.4581179,1.6971798,1.591077 Quadrupole=-12.3626354,-1.9441938,14.3068292,12.0433473,0.3271879,-6.4705735 PG=C01 [X(B1F3H18O9)] 0 1.021440368 -2.0823024337 -0.9334854494 0 1.0527953306 -2.5976825139 -2.2268938681 0 1.0326699804 -3.1124277988 0.0265816264 0 2.1290406095 -1.2326442472 -0.7188460952 0 -0.2605998404 -1.3241152026 -0.764072728 0 -0.3942930332 -0.9102748244 0.1761004178 0 -0.4046944846 -0.5753503629 -1.4367375475 0 -1.9919385041 1.5248761934 -1.3392845798 0 2.1027627722 0.6689466297 -1.1437830356 0 -0.214260071 -3.1281017395 3.1140948826 0 -0.5706311153 0.7394153341 -2.2721183016 0 0.2874317207 1.1694793677 -2.0236288142 0 -0.5774823374 -0.2917014066 1.5276166066 0 -1.5445109961 -0.098773111 1.6197644239 0 -0.5549313315 0.6170683255 -3.2302404546 0 -0.3357481296 -1.0156629941 2.1482792496 0 1.7894117023 1.5810276409 -1.2491749428 0 1.4920341375 1.829339222 -0.3470057419 0 -2.648933451 1.9794138672 -0.7784296221 0 -2.1454751223 2.7173546216 -0.370117501 0 0.4438532885 -2.5001992409 2.7896042722 0 0.7066264202 -2.8435794516 1.9202227302 0 -3.1770854392 0.4022851327 1.3970544836 0 -3.4631344972 0.9912422522 2.1062050379 0 -3.0371904994 0.9876896717 0.6125310812 0 -1.1204000796 3.9400646616 0.4716084811 0 -0.4125104384 3.3393879739 0.7916666538 0 -0.6956085967 4.495329472 -0.1937483129 0 0.764618441 2.0887757464 1.2774044873 0 0.3214371945 1.2316373795 1.4707667237 0 1.3466032844 2.2666238834 2.0266678263 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0214,-2.0823,-.9335;1.0528,-2.5977,-2.2269;1.0327,-3.1124,.0266;2.129,-1.2326,-.7188;-.2606,-1.3241,-.7641;-.3943,-.9103,.1761;-.4047,-.5754,-1.4367;-1.9919,1.5249,-1.3393;2.1028,.6689,-1.1438;-.2143,-3.1281,3.1141;-.5706,.7394,-2.2721;.2874,1.1695,-2.0236;-.5775,-.2917,1.5276;-1.5445,-.0988,1.6198;-.5549,.6171,-3.2302;-.3357,-1.0157,2.1483;1.7894,1.581,-1.2492;1.492,1.8293,-.347;-2.6489,1.9794,-.7784;-2.1455,2.7174,-.3701;.4439,-2.5002,2.7896;.7066,-2.8436,1.9202;-3.1771,.4023,1.3971;-3.4631,.9912,2.1062;-3.0372,.9877,.6125;-1.1204,3.9401,.4716;-.4125,3.3394,.7917;-.6956,4.4953,-.1937;.7646,2.0888,1.2774;.3214,1.2316,1.4708;1.3466,2.2666,2.0267; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1068.5121921983 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) -0.0330471600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392661 0.000000 1.408195 2.311605 0.000000 1.412362 2.301270 2.300278 0.000000 1.499058 2.342398 2.344300 2.391818 0.000000 2.146889 3.273498 2.628318 2.696676 1.035888 0.000000 2.134954 2.615043 3.262527 2.714262 1.016804 1.647279 0.000000 4.717718 5.201321 5.702494 4.997132 3.383069 3.283112 2.634349 0.000000 2.963588 3.598114 4.100444 1.948669 3.114797 3.235942 2.814505 4.187770 0.000000 4.359307 5.514792 3.329838 4.875987 4.277464 3.685509 5.221387 6.681537 6.157572 0.000000 3.505527 3.711304 4.763538 3.686448 2.574583 2.957422 1.566526 1.872763 2.902609 6.640480 0.000000 3.507316 3.849494 4.805567 3.296085 2.846899 3.103053 1.966700 2.406276 2.078482 6.716927 0.991450 0.000000 3.437998 4.698053 3.578015 3.641049 2.533403 1.497594 2.982903 3.676923 3.904220 3.270170 3.937161 3.936302 0.000000 4.127660 5.271369 4.273430 4.499972 2.971964 2.016359 3.296743 3.404761 4.639956 3.630348 4.098506 4.270690 0.990382 0.000000 3.878999 3.731771 5.199664 4.114881 3.152270 3.736541 2.158955 2.542601 3.379250 7.375157 0.966030 1.571829 4.843921 5.001424 0.000000 3.532273 4.855201 3.281858 3.787172 2.929605 1.975860 3.612613 4.621732 4.429664 2.325931 4.761868 4.750581 0.983757 1.606587 5.625151 0.000000 3.756252 4.354326 4.922269 2.883287 3.588555 3.606461 3.082085 3.782840 0.970149 6.725230 2.706386 1.739280 4.101204 4.708246 3.217108 4.775123 0.000000 3.983260 4.829641 4.977112 3.149569 3.631796 3.367099 3.250789 3.635296 1.534391 6.282267 3.024662 2.167383 3.506554 4.099562 3.738009 4.202532 0.981836 0.000000 5.476607 6.062232 6.334753 5.757595 4.076475 3.787457 3.463639 0.976117 4.942613 6.867758 2.843948 3.290707 3.842749 3.360051 3.500315 4.784029 4.480984 4.166085 0.000000 5.777841 6.475042 6.651642 5.830574 4.476766 4.065057 3.874261 1.544300 4.779337 7.073803 3.163856 3.324012 3.887726 3.500195 3.888616 4.853128 4.188952 3.744406 0.982215 0.000000 3.790731 5.054262 2.890644 4.093382 3.808943 3.171869 4.720915 6.259556 5.316672 0.965748 6.094696 6.054603 2.741022 3.330010 6.852259 1.795250 5.897345 5.448111 6.508696 6.626563 0.000000 2.970236 4.168798 1.940222 3.403389 3.232606 2.826951 4.201081 6.081944 4.865713 1.534378 5.660827 5.642192 2.883601 3.562563 6.332052 2.116562 5.549293 5.252938 6.465584 6.656135 0.970971 0.000000 5.406682 6.326508 5.652738 5.941801 4.019554 3.310208 4.083173 3.186273 5.865472 4.918353 4.513324 4.928746 2.693808 1.722196 5.322939 3.263145 5.749614 5.184487 2.738432 3.089768 4.845081 5.088473 0.000000 6.228789 7.214551 6.432511 6.648233 4.884220 4.093759 4.935657 3.784254 6.453333 5.342286 5.253542 5.581581 3.210560 2.259618 6.088949 3.716179 6.260644 5.592347 3.156030 3.293609 5.284104 5.668100 0.965189 0.000000 5.318600 6.135569 5.806726 5.778615 3.866385 3.282933 3.684105 2.278312 5.441080 5.582696 3.803519 4.246822 2.919655 2.103096 4.589756 3.697261 5.207119 4.705631 1.751865 2.180022 5.387270 5.514059 0.988810 1.553223 0.000000 6.544515 7.399110 7.387246 6.223581 5.475194 4.913283 4.954088 3.141982 4.868109 7.600184 4.251404 3.985517 4.395197 4.220230 5.006570 5.290193 4.122276 3.456892 2.782654 1.803968 7.021182 7.173168 4.195508 4.105589 3.522849 0.000000 5.867460 6.819651 6.655812 5.444686 4.918502 4.294053 4.504556 3.213720 4.147749 6.874693 4.021398 3.622749 3.708591 3.713236 4.858708 4.562100 3.479271 2.684048 3.052265 2.177116 6.231043 6.383979 4.078718 4.067936 3.528671 0.982017 0.000000 6.838180 7.582969 7.804708 6.408124 5.863484 5.426614 5.228905 3.437487 4.834734 8.324075 4.294430 3.921238 5.088489 5.011511 4.927574 5.998802 3.972708 3.452068 3.238389 2.300959 7.690006 7.764968 5.043946 5.022710 4.293790 0.965125 1.545117 0.000000 4.727778 5.858843 5.356205 4.108345 4.106888 3.398566 3.978873 3.842350 3.109452 5.616711 4.025267 3.459716 2.744178 3.199165 4.921991 3.406871 2.773376 1.798652 3.986320 3.402658 4.842348 4.974405 4.289009 4.445828 4.013502 2.762222 1.784826 3.176170 0.000000 4.153629 5.373199 4.632756 3.759590 3.444582 2.603117 3.499436 3.651587 3.213349 4.689864 3.879079 3.495114 1.769703 2.296509 4.821326 2.437473 3.110483 2.243177 3.800152 3.417875 3.959914 4.117982 3.596237 3.845069 3.475120 3.226886 2.332910 3.802194 0.984116 0.000000 5.270806 6.468430 5.747443 4.516075 4.823354 4.067924 4.810305 4.798509 3.629891 5.720302 4.948506 4.327872 3.239782 3.757554 5.828546 3.690326 3.375984 2.417994 4.890335 4.259384 4.911174 5.151221 4.933146 4.976595 4.780492 3.362249 2.402193 3.750734 0.965263 1.559227 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3733,-.6091,-.293;-2.9617,-1.5811,-1.0983;-3.2057,.5195,-.1647;-2.1007,-1.1357,.9889;-1.1056,-.1596,-.9547;-.5929,.5811,-.4433;-.4368,-.9021,-1.1428;2.1533,-.7886,-1.61;-.4399,-2.0576,1.4235;-2.3767,3.6959,.3931;.7294,-1.9443,-1.2308;.7455,-2.2135,-.2767;.161,1.6351,.3074;.7778,2.0566,-.3428;.5271,-2.7386,-1.742;-.5345,2.2851,.5553;.5016,-2.2908,1.4437;.938,-1.4658,1.7485;2.9044,-.17,-1.6881;3.3685,-.247,-.8259;-2.1464,2.9574,.9712;-2.6485,2.2032,.6221;1.9404,2.3903,-1.5688;2.6565,2.943,-1.232;2.3257,1.4829,-1.6459;4.0661,-.3112,.8365;3.242,-.1493,1.3453;4.3066,-1.2249,1.0337;1.644,.155,2.0797;1.1012,.7602,1.525;1.6064,.506,2.9781; 0.5656885 0.3321658 0.2878126 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04063174127 -1013.04063174 1 1.009737889868e+03 -4.537172708355e+03 1.445901820317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7130 160.75 0.0289 0.000 61 62 0.67052 61 63 -0.15544 -1012.75718468 2 Singlet-A 7.8349 158.25 0.0190 0.000 58 62 -0.12375 59 62 -0.43555 60 62 0.48092 60 63 -0.14134 3 Singlet-A 7.8676 157.59 0.0483 0.000 59 62 0.51479 60 62 0.41277 60 63 -0.11225 60 64 0.10588 4 Singlet-A 7.9301 156.35 0.0982 0.000 56 62 -0.10317 56 63 -0.10562 57 62 0.16636 58 62 0.61345 58 64 0.11509 60 62 0.11495 5 Singlet-A 8.0342 154.32 0.0634 0.000 56 62 0.17781 56 63 -0.10004 57 62 0.61797 57 64 0.12737 58 62 -0.15224 6 Singlet-A 8.0585 153.86 0.0607 0.000 56 62 0.61433 56 64 0.12836 57 62 -0.12161 57 63 -0.12599 58 62 0.14630 58 63 -0.13554 7 Singlet-A 8.2268 150.71 0.0495 0.000 55 62 0.66179 8 Singlet-A 8.3725 148.08 0.0890 0.000 54 62 0.66460 55 63 -0.12784 55 64 -0.11010 9 Singlet-A 8.5089 145.71 0.0129 0.000 61 62 0.20192 61 63 0.59408 61 64 -0.24850 61 66 -0.13346 10 Singlet-A 8.6091 144.02 0.0135 0.000 58 62 0.10429 60 62 0.10509 60 63 0.20488 60 64 -0.12804 61 63 0.24846 61 64 0.55340 61 67 0.11118 11 Singlet-A 8.6119 143.97 0.0118 0.000 60 62 0.25381 60 63 0.46392 60 64 -0.25327 60 66 -0.18816 61 63 -0.16827 61 64 -0.24187 12 Singlet-A 8.6890 142.69 0.0116 0.000 55 62 0.14787 56 62 0.17079 56 63 -0.18281 57 62 -0.15421 57 63 0.23476 58 63 0.41494 59 63 -0.32229 13 Singlet-A 8.7120 142.31 0.0171 0.000 58 63 0.28091 58 64 0.10037 59 62 0.15353 59 63 0.52204 59 64 0.24263 60 64 -0.12423 14 Singlet-A 8.7496 141.70 0.0139 0.000 57 63 -0.12123 58 62 0.12036 58 64 -0.15827 58 67 -0.10900 59 63 -0.22307 59 64 0.53772 61 65 -0.14630 15 Singlet-A 8.7628 141.49 0.0151 0.000 57 63 0.11330 58 62 -0.13141 58 63 -0.23147 58 64 0.40112 59 63 -0.16141 59 64 0.30060 60 64 -0.18054 61 65 0.16606 16 Singlet-A 8.8304 140.41 0.0050 0.000 56 63 -0.24426 57 63 0.21871 58 63 -0.15909 60 63 0.25570 60 64 0.36306 61 65 -0.32127 17 Singlet-A 8.8395 140.26 0.0106 0.000 58 63 0.12805 59 64 0.10569 60 63 0.23502 60 64 0.35505 61 65 0.49539 61 67 -0.10477 18 Singlet-A 8.8894 139.47 0.0132 0.000 56 62 0.13212 56 63 0.30470 56 64 -0.15424 57 62 0.11170 57 63 0.47909 57 64 -0.18701 58 64 -0.19154 19 Singlet-A 8.8992 139.32 0.0173 0.000 56 63 0.33894 57 63 -0.13850 57 64 -0.17225 58 63 0.26809 58 64 0.34434 60 64 0.18967 61 65 -0.18421 20 Singlet-A 8.9611 138.36 0.0073 0.000 55 63 0.14360 55 64 0.11451 56 63 0.23434 56 64 0.13456 57 63 0.19028 57 64 0.45750 58 64 0.13698 59 65 -0.22374 PT6915.100S Fri Sep 30 01:06:04 2022 -24.65615 -24.65354 -24.65057 -19.16816 -19.14175 -19.13467 -19.13395 -19.13373 -19.12402 -19.12386 -19.12280 -19.11401 -6.87355 -1.21111 -1.16803 -1.16543 -1.06916 -1.03206 -1.03105 -1.02340 -1.01812 -1.01408 -1.00665 -1.00348 -0.99480 -0.59821 -0.58270 -0.55568 -0.55012 -0.54413 -0.54318 -0.53776 -0.53297 -0.52917 -0.52522 -0.52347 -0.51177 -0.50267 -0.44786 -0.43764 -0.43101 -0.42688 -0.42474 -0.41254 -0.41044 -0.40669 -0.40211 -0.39664 -0.39040 -0.38817 -0.38092 -0.37896 -0.36801 -0.34352 -0.33869 -0.33146 -0.33043 -0.32515 -0.32375 -0.32142 -0.31561 -0.00501 0.01888 0.02225 0.03194 0.04899 0.05680 0.06505 0.08046 0.08886 0.09968 0.11067 0.11160 0.12081 0.12758 0.13281 0.13846 0.14270 0.15105 0.15616 0.15891 0.16724 0.16957 0.17063 0.17454 0.18159 0.19107 0.19950 0.20431 0.20708 0.21127 0.21618 0.21870 0.22286 0.22603 0.23231 0.24290 0.24456 0.24895 0.25205 0.25931 0.26414 0.27065 0.27261 0.27400 0.27830 0.28346 0.28622 0.28932 0.28981 0.30006 0.30138 0.30716 0.31072 0.31778 0.32117 0.32448 0.33649 0.34078 0.35164 0.37138 0.37456 0.39785 0.40047 0.40589 0.41777 0.42652 0.44943 0.45367 0.46469 0.47765 0.49538 0.50038 0.50654 0.51127 0.52508 0.52558 0.54767 0.55280 0.55765 0.56488 0.56548 0.57551 0.57982 0.60431 0.60564 0.61412 0.62164 0.62869 0.64715 0.64998 0.65466 0.69469 0.69953 0.71363 0.72427 0.78242 0.93143 0.94475 0.95377 0.96558 0.97193 0.98306 0.98424 1.00423 1.00570 1.01416 1.01778 1.03500 1.03733 1.04632 1.05256 1.06582 1.07148 1.07687 1.08023 1.10262 1.10650 1.11396 1.11776 1.12211 1.12574 1.13732 1.16114 1.19174 1.20384 1.22573 1.23588 1.24471 1.27558 1.27901 1.28303 1.29129 1.30156 1.30689 1.31175 1.32364 1.32675 1.33084 1.35134 1.35919 1.37299 1.37642 1.37724 1.39022 1.39699 1.40335 1.40795 1.41720 1.43290 1.43625 1.44881 1.45393 1.46075 1.46768 1.47929 1.49566 1.49974 1.51178 1.51980 1.53310 1.56266 1.57612 1.58605 1.60439 1.60733 1.61642 1.63965 1.65048 1.66578 1.67381 1.69479 1.71113 1.72030 1.74763 1.75120 1.77765 1.79067 1.79983 1.83173 1.87470 1.90718 1.98152 1.99336 2.00972 2.02146 2.02997 2.03417 2.04908 2.05351 2.07255 2.18929 2.19786 2.25368 2.26250 2.27802 2.28644 2.30499 2.31946 2.33114 2.35744 2.37469 2.39417 2.40855 2.42409 2.45435 2.46796 2.57694 2.58422 2.61736 2.64355 2.65020 2.67761 2.68743 2.70741 2.72077 2.73587 2.74880 2.77162 2.79222 2.81017 2.82208 2.86219 2.88737 2.94830 3.07882 3.08103 3.08859 3.09585 3.09685 3.10634 3.12134 3.13286 3.13847 3.14359 3.15455 3.15942 3.16235 3.17436 3.18947 3.20124 3.22022 3.27724 3.29005 3.30820 3.31613 3.32047 3.32838 3.34515 3.35014 3.35925 3.45310 3.62887 3.68350 3.69415 3.69999 3.71586 3.72469 3.73919 3.75771 3.77084 3.79400 3.79566 3.80572 3.82121 3.82980 3.83307 3.87939 3.89420 3.90215 3.90900 3.91842 3.92405 3.93236 3.94407 3.95155 3.95827 3.96894 3.97822 4.08319 4.23830 4.25080 4.39507 4.63747 4.64827 4.99886 5.00286 5.01572 5.02356 5.03788 5.05159 5.05627 5.09407 5.13597 5.37459 5.37869 5.39309 5.40534 5.42865 5.43952 5.47141 5.49041 5.54369 5.62194 5.64723 5.65020 5.66750 5.67949 5.69812 5.70693 5.74178 5.76889 6.29415 6.31230 6.34414 6.39049 6.41197 6.44113 6.46076 6.60852 6.63568 14.55110 49.87225 49.87800 49.88956 49.89850 49.92848 49.93300 49.93956 49.96166 49.97777 66.82257 66.83300 66.84067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.016220 -0.405827 -0.446840 -0.444852 -0.890418 0.576385 0.566904 0.372297 0.300331 0.319357 -0.762628 0.395950 -0.904377 0.475488 0.352564 0.465858 -0.668189 0.387172 -0.759984 0.395100 -0.659723 0.333699 -0.756486 0.322961 0.418270 -0.721824 0.399222 0.311817 -0.716473 0.382588 0.345439 -0.00000 4.7200 2.6739 2.6251 6.0266 -107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164 -19.7311 19.3175 0.4136 -11.2729 10.5660 6.7164 12.6331 46.1005 45.7513 12.7299 22.8793 32.9872 3.9934 -14.1208 -31.7870 13.7781 -2963.9380 -1069.4228 -742.2282 -161.5706 44.1350 -61.9202 64.1207 124.5869 73.5464 -511.4664 -648.1532 -405.0197 -93.8901 18.9447 7.8116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406317 RMSD=6.982e-09 PG=C01 [X(B1F3H18O9)] 0 1.021440368 -2.0823024337 -0.9334854494 0 1.0527953306 -2.5976825139 -2.2268938681 0 1.0326699804 -3.1124277988 0.0265816264 0 2.1290406095 -1.2326442472 -0.7188460952 0 -0.2605998404 -1.3241152026 -0.764072728 0 -0.3942930332 -0.9102748244 0.1761004178 0 -0.4046944846 -0.5753503629 -1.4367375475 0 -1.9919385041 1.5248761934 -1.3392845798 0 2.1027627722 0.6689466297 -1.1437830356 0 -0.214260071 -3.1281017395 3.1140948826 0 -0.5706311153 0.7394153341 -2.2721183016 0 0.2874317207 1.1694793677 -2.0236288142 0 -0.5774823374 -0.2917014066 1.5276166066 0 -1.5445109961 -0.098773111 1.6197644239 0 -0.5549313315 0.6170683255 -3.2302404546 0 -0.3357481296 -1.0156629941 2.1482792496 0 1.7894117023 1.5810276409 -1.2491749428 0 1.4920341375 1.829339222 -0.3470057419 0 -2.648933451 1.9794138672 -0.7784296221 0 -2.1454751223 2.7173546216 -0.370117501 0 0.4438532885 -2.5001992409 2.7896042722 0 0.7066264202 -2.8435794516 1.9202227302 0 -3.1770854392 0.4022851327 1.3970544836 0 -3.4631344972 0.9912422522 2.1062050379 0 -3.0371904994 0.9876896717 0.6125310812 0 -1.1204000796 3.9400646616 0.4716084811 0 -0.4125104384 3.3393879739 0.7916666538 0 -0.6956085967 4.495329472 -0.1937483129 0 0.764618441 2.0887757464 1.2774044873 0 0.3214371945 1.2316373795 1.4707667237 0 1.3466032844 2.2666238834 2.0266678263 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0214,-2.0823,-.9335;1.0528,-2.5977,-2.2269;1.0327,-3.1124,.0266;2.129,-1.2326,-.7188;-.2606,-1.3241,-.7641;-.3943,-.9103,.1761;-.4047,-.5754,-1.4367;-1.9919,1.5249,-1.3393;2.1028,.6689,-1.1438;-.2143,-3.1281,3.1141;-.5706,.7394,-2.2721;.2874,1.1695,-2.0236;-.5775,-.2917,1.5276;-1.5445,-.0988,1.6198;-.5549,.6171,-3.2302;-.3357,-1.0157,2.1483;1.7894,1.581,-1.2492;1.492,1.8293,-.347;-2.6489,1.9794,-.7784;-2.1455,2.7174,-.3701;.4439,-2.5002,2.7896;.7066,-2.8436,1.9202;-3.1771,.4023,1.3971;-3.4631,.9912,2.1062;-3.0372,.9877,.6125;-1.1204,3.9401,.4716;-.4125,3.3394,.7917;-.6956,4.4953,-.1937;.7646,2.0888,1.2774;.3214,1.2316,1.4708;1.3466,2.2666,2.0267; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1068.5121921983 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) -0.0330471600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392661 0.000000 1.408195 2.311605 0.000000 1.412362 2.301270 2.300278 0.000000 1.499058 2.342398 2.344300 2.391818 0.000000 2.146889 3.273498 2.628318 2.696676 1.035888 0.000000 2.134954 2.615043 3.262527 2.714262 1.016804 1.647279 0.000000 4.717718 5.201321 5.702494 4.997132 3.383069 3.283112 2.634349 0.000000 2.963588 3.598114 4.100444 1.948669 3.114797 3.235942 2.814505 4.187770 0.000000 4.359307 5.514792 3.329838 4.875987 4.277464 3.685509 5.221387 6.681537 6.157572 0.000000 3.505527 3.711304 4.763538 3.686448 2.574583 2.957422 1.566526 1.872763 2.902609 6.640480 0.000000 3.507316 3.849494 4.805567 3.296085 2.846899 3.103053 1.966700 2.406276 2.078482 6.716927 0.991450 0.000000 3.437998 4.698053 3.578015 3.641049 2.533403 1.497594 2.982903 3.676923 3.904220 3.270170 3.937161 3.936302 0.000000 4.127660 5.271369 4.273430 4.499972 2.971964 2.016359 3.296743 3.404761 4.639956 3.630348 4.098506 4.270690 0.990382 0.000000 3.878999 3.731771 5.199664 4.114881 3.152270 3.736541 2.158955 2.542601 3.379250 7.375157 0.966030 1.571829 4.843921 5.001424 0.000000 3.532273 4.855201 3.281858 3.787172 2.929605 1.975860 3.612613 4.621732 4.429664 2.325931 4.761868 4.750581 0.983757 1.606587 5.625151 0.000000 3.756252 4.354326 4.922269 2.883287 3.588555 3.606461 3.082085 3.782840 0.970149 6.725230 2.706386 1.739280 4.101204 4.708246 3.217108 4.775123 0.000000 3.983260 4.829641 4.977112 3.149569 3.631796 3.367099 3.250789 3.635296 1.534391 6.282267 3.024662 2.167383 3.506554 4.099562 3.738009 4.202532 0.981836 0.000000 5.476607 6.062232 6.334753 5.757595 4.076475 3.787457 3.463639 0.976117 4.942613 6.867758 2.843948 3.290707 3.842749 3.360051 3.500315 4.784029 4.480984 4.166085 0.000000 5.777841 6.475042 6.651642 5.830574 4.476766 4.065057 3.874261 1.544300 4.779337 7.073803 3.163856 3.324012 3.887726 3.500195 3.888616 4.853128 4.188952 3.744406 0.982215 0.000000 3.790731 5.054262 2.890644 4.093382 3.808943 3.171869 4.720915 6.259556 5.316672 0.965748 6.094696 6.054603 2.741022 3.330010 6.852259 1.795250 5.897345 5.448111 6.508696 6.626563 0.000000 2.970236 4.168798 1.940222 3.403389 3.232606 2.826951 4.201081 6.081944 4.865713 1.534378 5.660827 5.642192 2.883601 3.562563 6.332052 2.116562 5.549293 5.252938 6.465584 6.656135 0.970971 0.000000 5.406682 6.326508 5.652738 5.941801 4.019554 3.310208 4.083173 3.186273 5.865472 4.918353 4.513324 4.928746 2.693808 1.722196 5.322939 3.263145 5.749614 5.184487 2.738432 3.089768 4.845081 5.088473 0.000000 6.228789 7.214551 6.432511 6.648233 4.884220 4.093759 4.935657 3.784254 6.453333 5.342286 5.253542 5.581581 3.210560 2.259618 6.088949 3.716179 6.260644 5.592347 3.156030 3.293609 5.284104 5.668100 0.965189 0.000000 5.318600 6.135569 5.806726 5.778615 3.866385 3.282933 3.684105 2.278312 5.441080 5.582696 3.803519 4.246822 2.919655 2.103096 4.589756 3.697261 5.207119 4.705631 1.751865 2.180022 5.387270 5.514059 0.988810 1.553223 0.000000 6.544515 7.399110 7.387246 6.223581 5.475194 4.913283 4.954088 3.141982 4.868109 7.600184 4.251404 3.985517 4.395197 4.220230 5.006570 5.290193 4.122276 3.456892 2.782654 1.803968 7.021182 7.173168 4.195508 4.105589 3.522849 0.000000 5.867460 6.819651 6.655812 5.444686 4.918502 4.294053 4.504556 3.213720 4.147749 6.874693 4.021398 3.622749 3.708591 3.713236 4.858708 4.562100 3.479271 2.684048 3.052265 2.177116 6.231043 6.383979 4.078718 4.067936 3.528671 0.982017 0.000000 6.838180 7.582969 7.804708 6.408124 5.863484 5.426614 5.228905 3.437487 4.834734 8.324075 4.294430 3.921238 5.088489 5.011511 4.927574 5.998802 3.972708 3.452068 3.238389 2.300959 7.690006 7.764968 5.043946 5.022710 4.293790 0.965125 1.545117 0.000000 4.727778 5.858843 5.356205 4.108345 4.106888 3.398566 3.978873 3.842350 3.109452 5.616711 4.025267 3.459716 2.744178 3.199165 4.921991 3.406871 2.773376 1.798652 3.986320 3.402658 4.842348 4.974405 4.289009 4.445828 4.013502 2.762222 1.784826 3.176170 0.000000 4.153629 5.373199 4.632756 3.759590 3.444582 2.603117 3.499436 3.651587 3.213349 4.689864 3.879079 3.495114 1.769703 2.296509 4.821326 2.437473 3.110483 2.243177 3.800152 3.417875 3.959914 4.117982 3.596237 3.845069 3.475120 3.226886 2.332910 3.802194 0.984116 0.000000 5.270806 6.468430 5.747443 4.516075 4.823354 4.067924 4.810305 4.798509 3.629891 5.720302 4.948506 4.327872 3.239782 3.757554 5.828546 3.690326 3.375984 2.417994 4.890335 4.259384 4.911174 5.151221 4.933146 4.976595 4.780492 3.362249 2.402193 3.750734 0.965263 1.559227 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3733,-.6091,-.293;-2.9617,-1.5811,-1.0983;-3.2057,.5195,-.1647;-2.1007,-1.1357,.9889;-1.1056,-.1596,-.9547;-.5929,.5811,-.4433;-.4368,-.9021,-1.1428;2.1533,-.7886,-1.61;-.4399,-2.0576,1.4235;-2.3767,3.6959,.3931;.7294,-1.9443,-1.2308;.7455,-2.2135,-.2767;.161,1.6351,.3074;.7778,2.0566,-.3428;.5271,-2.7386,-1.742;-.5345,2.2851,.5553;.5016,-2.2908,1.4437;.938,-1.4658,1.7485;2.9044,-.17,-1.6881;3.3685,-.247,-.8259;-2.1464,2.9574,.9712;-2.6485,2.2032,.6221;1.9404,2.3903,-1.5688;2.6565,2.943,-1.232;2.3257,1.4829,-1.6459;4.0661,-.3112,.8365;3.242,-.1493,1.3453;4.3066,-1.2249,1.0337;1.644,.155,2.0797;1.1012,.7602,1.525;1.6064,.506,2.9781; 0.5656885 0.3321658 0.2878126 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= 4.03D-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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04762255970 -1013.08684034634 -0.039217786640 -1013.08701795924 -0.000177612903 -1013.08717744886 -0.000159489619 -1013.08718781669 -0.000010367827 -1013.08718870579 -0.000000889101 -1013.08718873278 -0.000000026993 -1013.08718874230 -0.000000009517 -1013.08718874235 -0.000000000049 -1013.08718874239 -0.000000000040 -1013.08718874 10 1.009607647851e+03 -4.537468496861e+03 1.446281293839e+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. PT3313.400S Fri Sep 30 01:13:16 2022 -24.65415 -24.65153 -24.64855 -19.16599 -19.14126 -19.13444 -19.13354 -19.13352 -19.12383 -19.12374 -19.12256 -19.11393 -6.86295 -1.20712 -1.16479 -1.16216 -1.06687 -1.03110 -1.02994 -1.02236 -1.01706 -1.01301 -1.00549 -1.00243 -0.99378 -0.59472 -0.58047 -0.55429 -0.54859 -0.54305 -0.54112 -0.53625 -0.53188 -0.52801 -0.52370 -0.52224 -0.50883 -0.49982 -0.44707 -0.43730 -0.43060 -0.42595 -0.42341 -0.41208 -0.41004 -0.40653 -0.40185 -0.39608 -0.39040 -0.38775 -0.38065 -0.37830 -0.36766 -0.34340 -0.33862 -0.33169 -0.33061 -0.32534 -0.32390 -0.32166 -0.31592 -0.00560 0.01814 0.02158 0.03109 0.04806 0.05533 0.06300 0.07872 0.08631 0.09726 0.10867 0.10952 0.11857 0.12507 0.13035 0.13597 0.14089 0.14873 0.15388 0.15671 0.16492 0.16605 0.16785 0.17195 0.17658 0.18684 0.19534 0.20122 0.20342 0.20743 0.21227 0.21434 0.21831 0.22167 0.22511 0.23697 0.23793 0.23960 0.24551 0.25312 0.25643 0.25881 0.26669 0.26897 0.27305 0.27684 0.28152 0.28474 0.28591 0.29024 0.29375 0.29982 0.30271 0.30861 0.31066 0.31612 0.32050 0.32572 0.34163 0.36371 0.36678 0.37244 0.38693 0.39771 0.40241 0.41355 0.41613 0.42409 0.43967 0.44728 0.45602 0.46488 0.46939 0.47889 0.48660 0.49011 0.50042 0.50671 0.51624 0.52133 0.52340 0.53450 0.54011 0.55464 0.56074 0.57297 0.57501 0.57977 0.58470 0.59185 0.59927 0.60478 0.61054 0.61679 0.61946 0.62885 0.63588 0.64452 0.65418 0.66041 0.66812 0.67435 0.68599 0.69564 0.70108 0.70747 0.71616 0.72620 0.74804 0.75633 0.76394 0.77446 0.78846 0.80204 0.80811 0.80992 0.82526 0.82880 0.83101 0.83130 0.85726 0.86596 0.87515 0.87783 0.88781 0.89577 0.90237 0.90834 0.91603 0.92470 0.93314 0.93507 0.94550 0.94893 0.95301 0.97368 0.97600 0.97745 0.98618 0.99218 1.00103 1.00300 1.00810 1.01166 1.02319 1.02737 1.03648 1.04457 1.04564 1.05369 1.05829 1.06263 1.06563 1.07976 1.08207 1.09255 1.09698 1.09830 1.11309 1.12084 1.12362 1.12704 1.14077 1.15053 1.15687 1.16295 1.16922 1.17146 1.18429 1.19024 1.19255 1.20456 1.21494 1.22449 1.23790 1.24831 1.25147 1.25566 1.28054 1.28406 1.28793 1.30030 1.30158 1.31523 1.32089 1.32411 1.32805 1.34119 1.34596 1.34694 1.36160 1.37020 1.37284 1.38116 1.38372 1.39568 1.39999 1.41504 1.41660 1.42597 1.43337 1.44628 1.44808 1.46184 1.46837 1.47115 1.49160 1.50389 1.51647 1.51952 1.53094 1.53772 1.55233 1.56096 1.56487 1.57547 1.57804 1.58202 1.59431 1.60818 1.61673 1.62672 1.64070 1.64820 1.65913 1.66449 1.67242 1.68440 1.69984 1.71280 1.73402 1.74141 1.75566 1.77579 1.78859 1.80604 1.81665 1.83299 1.86384 1.87370 1.88759 1.91118 1.92593 1.94378 1.96485 2.01146 2.03178 2.04472 2.05942 2.08730 2.09409 2.12523 2.14283 2.17825 2.18956 2.19190 2.22400 2.23271 2.24284 2.24904 2.27638 2.30279 2.31090 2.32103 2.33850 2.34981 2.42211 2.44309 2.54972 2.55905 2.61409 2.66237 2.69285 2.72324 2.72862 2.73997 2.75277 2.76701 2.77332 2.78864 2.80768 2.82697 2.83076 2.83670 2.86403 2.88056 2.91086 2.93707 2.95238 2.98448 2.99279 3.03116 3.07352 3.11233 3.12874 3.13647 3.14577 3.16210 3.17381 3.19945 3.21631 3.25074 3.26913 3.28159 3.29049 3.30526 3.31153 3.31893 3.32449 3.33680 3.34955 3.36100 3.36576 3.37825 3.39138 3.39390 3.40046 3.41473 3.42487 3.44843 3.45739 3.46062 3.47837 3.48167 3.48673 3.49585 3.50583 3.52018 3.54165 3.55655 3.56159 3.57496 3.58205 3.59424 3.59957 3.62801 3.63008 3.65828 3.69334 3.71047 3.72705 3.79339 3.82084 3.83786 3.85785 3.86111 3.92433 3.95327 3.96288 4.02907 4.03482 4.04003 4.04022 4.07490 4.09516 4.11511 4.12050 4.13966 4.14707 4.16838 4.17776 4.20415 4.20953 4.24411 4.24468 4.26553 4.27403 4.29337 4.31627 4.33511 4.34262 4.35357 4.37361 4.40734 4.43911 4.45769 4.51709 4.61999 4.62812 4.63457 4.64286 4.64918 4.65713 4.66568 4.67169 4.67896 4.69244 4.71787 4.72297 4.72922 4.74472 4.75814 4.76272 4.77479 4.81019 4.81415 4.82384 4.83819 4.85522 4.86866 4.87232 4.88111 4.89340 4.90009 4.91230 4.92566 4.95642 4.97536 4.99979 5.01896 5.02643 5.03321 5.04592 5.05595 5.06266 5.08995 5.11882 5.12514 5.14976 5.16518 5.17742 5.18056 5.19148 5.20066 5.23558 5.24459 5.26056 5.27620 5.28145 5.28811 5.29690 5.30739 5.31197 5.32501 5.33035 5.33627 5.34175 5.35918 5.37490 5.37881 5.38502 5.39151 5.39872 5.40549 5.41474 5.42247 5.43381 5.44191 5.44656 5.46317 5.46635 5.47337 5.48630 5.48663 5.52559 5.53290 5.57448 5.57933 5.58757 5.58818 5.59766 5.59949 5.60545 5.61401 5.62880 5.63530 5.65188 5.65793 5.69019 5.70238 5.73303 5.74080 5.74251 5.75304 5.75781 5.77779 5.78843 5.80887 5.83788 5.84919 5.87632 5.89451 5.92053 5.93269 5.94482 5.99076 6.09712 6.38406 6.42313 6.46124 6.49390 6.54961 6.57609 6.64203 6.64311 6.64630 6.65303 6.67204 6.71327 6.73580 6.74463 6.74857 6.78854 6.86261 6.90320 6.91659 6.92289 6.93879 6.94478 6.96887 6.98007 6.98865 6.99807 7.00269 7.00477 7.02271 7.02461 7.03700 7.05301 7.07091 7.09466 7.10593 7.13913 7.15240 7.16911 7.19181 7.22464 7.34972 7.36074 7.39411 7.42919 7.44812 7.64736 8.03407 8.04118 14.35689 14.36975 14.37571 14.38243 14.38592 14.38655 14.39582 14.40064 14.40433 14.40903 14.41240 14.41910 14.42838 14.43440 14.44244 14.44767 14.45932 14.46700 14.46806 14.47325 14.47898 14.48722 14.49783 14.51913 14.52942 14.53673 14.59684 14.66976 14.67245 14.67504 14.67803 14.67962 14.69259 14.70556 14.73850 14.77771 14.96396 15.01998 15.04216 15.05905 15.06179 15.07318 15.07823 15.08402 15.09057 15.99078 19.32597 19.33544 19.35607 19.36317 19.37394 19.37932 19.39375 19.40773 19.44262 19.45950 19.49689 19.55557 19.57579 19.61681 19.62611 50.00397 50.01078 50.02401 50.03385 50.04614 50.07570 50.09084 50.11101 50.11664 66.98725 67.06471 67.07773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.335159 -0.495619 -0.479558 -0.492726 -1.140813 0.724826 0.611583 0.389012 0.337023 0.289576 -0.776426 0.474339 -0.987939 0.522091 0.301694 0.477238 -0.799565 0.445708 -0.834988 0.447737 -0.711987 0.406475 -0.834203 0.295782 0.509170 -0.777274 0.466928 0.289126 -0.741785 0.442963 0.306453 -0.00000 4.8115 2.7058 2.5252 6.0703 -106.2992 -67.7028 -86.1372 -11.0650 10.0718 6.6528 -19.5861 19.0103 0.5759 -11.0650 10.0718 6.6528 15.9423 45.5473 44.1136 12.8465 22.6285 32.1414 4.3381 -13.2010 -30.5319 13.0813 -2932.6698 -1060.5821 -736.1543 -154.1370 41.4891 -62.0779 62.0529 119.3809 73.2743 -513.5149 -642.6239 -398.9520 -91.4519 17.6277 6.6617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0871887 RMSD=2.373e-09 Dipole=-0.5106427,1.7115599,1.5854017 Quadrupole=-11.9529824,-2.1659277,14.1189101,11.7883702,0.4206765,-6.4506885 PG=C01 [X(B1F3H18O9)] 0 1.021440368 -2.0823024337 -0.9334854494 0 1.0527953306 -2.5976825139 -2.2268938681 0 1.0326699804 -3.1124277988 0.0265816264 0 2.1290406095 -1.2326442472 -0.7188460952 0 -0.2605998404 -1.3241152026 -0.764072728 0 -0.3942930332 -0.9102748244 0.1761004178 0 -0.4046944846 -0.5753503629 -1.4367375475 0 -1.9919385041 1.5248761934 -1.3392845798 0 2.1027627722 0.6689466297 -1.1437830356 0 -0.214260071 -3.1281017395 3.1140948826 0 -0.5706311153 0.7394153341 -2.2721183016 0 0.2874317207 1.1694793677 -2.0236288142 0 -0.5774823374 -0.2917014066 1.5276166066 0 -1.5445109961 -0.098773111 1.6197644239 0 -0.5549313315 0.6170683255 -3.2302404546 0 -0.3357481296 -1.0156629941 2.1482792496 0 1.7894117023 1.5810276409 -1.2491749428 0 1.4920341375 1.829339222 -0.3470057419 0 -2.648933451 1.9794138672 -0.7784296221 0 -2.1454751223 2.7173546216 -0.370117501 0 0.4438532885 -2.5001992409 2.7896042722 0 0.7066264202 -2.8435794516 1.9202227302 0 -3.1770854392 0.4022851327 1.3970544836 0 -3.4631344972 0.9912422522 2.1062050379 0 -3.0371904994 0.9876896717 0.6125310812 0 -1.1204000796 3.9400646616 0.4716084811 0 -0.4125104384 3.3393879739 0.7916666538 0 -0.6956085967 4.495329472 -0.1937483129 0 0.764618441 2.0887757464 1.2774044873 0 0.3214371945 1.2316373795 1.4707667237 0 1.3466032844 2.2666238834 2.0266678263