Gaussian 16 GINC-CIBELES2-224 LAMSABHI Optimization 9-agua-BF3/ CONF167 gas EM64L-G16RevC.01 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.5416,.9577;.5161,-.1172,.9539;.9213,-1.9932,-.3288;1.3318,-2.0486,1.9327;-.9751,-2.8451,1.4419;-2.6863,.9853,1.3383;2.5542,-1.5273,-.7779;-1.8726,2.179,-.1733;-1.5753,.4149,3.3469;-2.9342,.5256,-.1201;-1.6783,-.7141,2.2923;3.8387,-.9913,-.1205;1.7196,2.2072,-.4177;1.106,1.6489,.8604;-1.7483,-1.4396,-.288;-2.6769,-1.637,-1.5298;.4716,.7411,-2.295;-.9193,.0375,-2.0213;-.2615,2.6954,-.2102;-.9185,1.9948,-1.4962;2.7669,1.6044,-2.6195;2.7598,.4314,-1.5773;-.9143,-1.9238,1.17;-2.8999,1.3255,.4375;-2.177,.017,2.711;3.3645,-1.0134,-.9579;1.192,2.4771,.361;-2.1847,-.9709,-1.0401;-.4953,.8355,-2.3929;-1.1333,2.6595,-.7382;2.2573,1.225,-1.8968; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6126343/Gau-10057.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6126343/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF167 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 14 7 23 24 25 26 24 30 25 24 28 23 25 26 27 31 27 23 28 28 29 28 29 27 30 29 30 31 26 31 1.4247 1.4316 1.3873 1.4661 1.8644 1.7565 0.9625 0.9863 1.7554 0.9762 1.4687 1.0471 0.9616 0.9756 1.91 1.8184 0.9791 0.9626 0.9785 1.8552 0.9709 1.748 0.9878 0.9621 0.9764 1.8923 0.977 1.5769 1.0199 1.5254 1.0308 0.9622 1.6843 0.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 3 24 27 2 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 2 3 7 10 13 14 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 7 26 28 31 27 29 5 11 15 11 15 15 8 10 10 9 11 11 12 22 22 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 107.8441 110.7304 106.3676 109.2886 109.7943 112.6774 162.5709 115.4247 163.42 154.6683 159.5163 149.5282 157.313 110.5333 108.4773 105.216 115.8385 118.075 97.4726 115.3908 104.2965 105.2699 118.0561 103.0172 105.843 105.1111 102.786 118.4949 102.8157 104.2954 102.8657 100.2732 125.9322 95.4287 106.5621 110.628 116.5585 108.2218 106.8178 106.0672 109.8979 104.3552 103.0196 122.9211 108.2686 106.8021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 23 27 29 26 24 24 23 23 27 29 26 6 8 11 15 19 20 22 6 8 11 15 19 20 22 25 30 25 28 30 30 31 25 30 25 28 30 30 31 2 1 8 6 1 1 2 2 1 8 6 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7614 168.858 169.4535 171.816 168.6119 171.9521 192.1227 170.8078 173.3052 173.7685 191.8886 178.8093 185.0008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 15 15 1 1 1 5 5 5 11 11 11 8 8 10 10 3 3 6 6 10 10 28 28 24 24 24 31 31 27 27 2 2 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 7 7 24 24 24 24 10 10 10 10 10 13 13 13 13 14 14 18 18 18 18 18 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 14 7 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 30 30 30 30 24 24 28 28 28 27 27 31 31 27 27 28 28 28 29 29 31 31 31 31 30 30 30 30 30 30 30 30 14 14 14 7 7 7 5 11 15 5 11 15 5 11 15 27 26 6 9 6 9 6 9 10 16 18 10 16 18 10 16 18 9 11 9 11 12 22 19 20 19 20 6 8 15 16 18 14 19 21 22 13 19 10 15 16 17 20 13 21 13 21 8 20 8 20 8 19 8 19 -61.7492 57.7808 -179.4809 60.931 -59.509 176.4297 -163.2151 -35.201 68.2722 80.3531 -151.6328 -48.1596 -41.7113 86.3029 -170.224 102.8406 -51.9074 89.527 -33.2693 -142.2846 94.9191 -17.7483 -140.5447 -103.3797 124.1971 -6.4973 131.0536 -1.3696 -132.064 6.7833 -125.64 103.6657 34.4152 -79.587 144.3236 30.3214 88.2991 -36.3127 4.567 112.4766 -108.0797 -0.1702 -70.4857 51.402 58.0098 177.2937 -54.1306 49.0639 -58.0108 154.5489 -80.2553 -60.7003 47.4619 -13.2262 -116.358 121.7259 137.5134 23.1953 80.5794 -142.4151 -32.7452 104.2603 132.7814 25.2889 27.4749 -80.0177 -125.4856 -13.0628 -12.3103 100.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1103.6562051438 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= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 59 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00105 0.00151 0.00227 0.00308 0.00406 0.00536 0.00674 0.00726 0.00924 0.01163 0.01276 0.01621 0.01793 0.01952 0.02034 0.02226 0.02435 0.02571 0.02687 0.02881 0.02962 0.03425 0.03567 0.03896 0.04041 0.04080 0.04275 0.04627 0.04792 0.05134 0.05272 0.05435 0.05457 0.05628 0.05842 0.06005 0.06222 0.06449 0.06572 0.06671 0.07056 0.07341 0.07577 0.07841 0.07924 0.08162 0.08592 0.09080 0.09158 0.09542 0.09979 0.10300 0.10890 0.11112 0.11668 0.11719 0.12495 0.12932 0.14255 0.14565 0.15811 0.16342 0.17605 0.26939 0.32346 0.35002 0.37053 0.38468 0.41078 0.41630 0.44232 0.45103 0.46406 0.48050 0.49135 0.49313 0.49881 0.50751 0.50987 0.52632 0.54108 0.54779 0.54985 0.55065 0.55782 0.57348 -1.37223067e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.69517 2.70691 2.62994 2.76820 3.40754 3.47670 1.81762 1.86447 3.31854 1.83794 2.79804 1.97137 1.81926 1.84405 3.59436 3.47647 1.84850 1.81828 1.84751 3.52384 1.84138 3.37057 1.86156 1.81820 1.84391 3.67914 1.84291 2.89837 1.94361 2.89195 1.94615 1.81861 3.25377 1.86746 1.86617 1.93297 1.90443 1.90489 1.89793 1.95501 2.10790 1.92214 2.59998 2.72047 2.85333 2.93240 2.70881 1.92614 1.86597 1.87698 1.99390 2.07837 1.70154 1.97925 1.82178 1.82413 2.04771 1.77807 1.82248 1.84472 1.67660 2.19656 1.83394 1.83665 1.91109 1.76229 2.14863 1.68684 1.86571 1.87927 2.08458 1.87130 1.84596 1.82902 1.91232 1.83337 1.79276 2.15452 1.89151 1.86428 2.94203 3.05762 2.94347 2.91727 3.03911 2.93560 2.95339 3.34670 2.99323 3.09586 3.04228 3.34799 3.11315 3.30465 0.01967 2.09319 -2.03019 1.73086 -0.36080 -2.49820 -2.16105 0.01696 1.82912 2.09245 -2.01272 -0.20056 -0.01434 2.16367 -2.30735 0.80016 -2.26021 1.62098 -0.48011 -2.48935 1.69274 -0.29154 -2.39262 -1.74355 2.29052 -0.03903 2.28794 0.03883 -2.29072 0.15379 -2.09532 1.85831 0.51695 -1.41008 2.40564 0.47860 2.19595 -0.07151 0.17886 2.05568 -1.76520 0.11162 -1.28245 0.80037 1.00179 3.07309 -0.90950 1.38615 -0.63092 2.29491 -1.79292 -1.44055 0.52441 -0.24987 -2.06123 2.09244 2.43016 0.47382 0.97450 -2.88755 -0.96315 1.45798 2.32815 0.43192 0.40325 -1.49297 -2.27494 -0.31876 -0.33505 1.62113 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00041 0.00040 0.00053 0.00049 0.00009 0.00038 0.00007 0.00005 0.00034 0.00003 0.00001 0.00030 -0.00001 -0.00152 -0.00089 -0.00018 -0.00036 -0.00011 -0.00029 -0.00007 -0.00024 0.00047 0.00075 0.00033 0.00042 0.00071 0.00029 -0.00008 0.00021 -0.00021 0.00007 -0.00001 0.00032 0.00024 0.00033 0.00059 -0.00014 -0.00016 -0.00025 -0.00026 0.00033 0.00034 -0.00017 -0.00022 -0.00028 0.00187 0.00179 -0.00137 -0.00185 0.00161 0.00154 0.00008 -0.00007 -0.00036 -0.00019 0.00008 -0.00005 -0.00050 -0.00011 -0.00056 -0.00020 -0.00009 -0.00019 -0.00009 0.00007 -0.00004 -0.00002 -0.00013 2.69526 2.70682 2.63000 2.76817 3.40728 3.47763 1.81761 1.86446 3.31859 1.83792 2.79806 1.97136 1.81927 1.84404 3.59431 3.47632 1.84852 1.81828 1.84753 3.52379 1.84139 3.37135 1.86149 1.81820 1.84393 3.67975 1.84289 2.89833 1.94363 2.89164 1.94623 1.81861 3.25419 1.86744 1.86613 1.93288 1.90448 1.90487 1.89803 1.95500 2.10786 1.92156 2.59933 2.72032 2.85329 2.93224 2.70868 1.92622 1.86551 1.87698 1.99434 2.07834 1.70142 1.97919 1.82179 1.82434 2.04781 1.77817 1.82245 1.84470 1.67669 2.19629 1.83393 1.83655 1.91121 1.76246 2.14827 1.68668 1.86572 1.87938 2.08484 1.87123 1.84569 1.82916 1.91218 1.83328 1.79282 2.15453 1.89111 1.86424 2.94208 3.05765 2.94356 2.91717 3.03902 2.93580 2.95364 3.34661 2.99317 3.09564 3.04201 3.34781 3.11320 3.30453 0.01937 2.09281 -2.03059 1.73127 -0.36026 -2.49771 -2.16097 0.01734 1.82919 2.09250 -2.01237 -0.20052 -0.01433 2.16397 -2.30736 0.79864 -2.26110 1.62080 -0.48047 -2.48947 1.69245 -0.29160 -2.39287 -1.74309 2.29126 -0.03871 2.28837 0.03953 -2.29044 0.15372 -2.09512 1.85810 0.51702 -1.41010 2.40596 0.47884 2.19628 -0.07091 0.17871 2.05552 -1.76544 0.11137 -1.28213 0.80071 1.00162 3.07287 -0.90978 1.38802 -0.62913 2.29354 -1.79477 -1.43894 0.52595 -0.24979 -2.06130 2.09207 2.42996 0.47391 0.97444 -2.88805 -0.96326 1.45743 2.32795 0.43183 0.40306 -1.49306 -2.27487 -0.31880 -0.33508 1.62099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001471 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.790905e-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 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 14 7 23 24 25 26 24 30 25 24 28 23 25 26 27 31 27 23 28 28 29 28 29 27 30 29 30 31 26 31 1.4262 1.4324 1.3917 1.4649 1.8032 1.8398 0.9618 0.9866 1.7561 0.9726 1.4807 1.0432 0.9627 0.9758 1.9021 1.8397 0.9782 0.9622 0.9777 1.8647 0.9744 1.7836 0.9851 0.9621 0.9758 1.9469 0.9752 1.5337 1.0285 1.5304 1.0299 0.9624 1.7218 0.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 3 24 27 2 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 2 3 7 10 13 14 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 7 26 28 31 27 29 5 11 15 11 15 15 8 10 10 9 11 11 12 22 22 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 106.9234 110.7509 109.1161 109.1421 108.7436 112.0138 120.7735 110.1306 148.9681 155.8712 163.484 168.014 155.2031 110.3597 106.9119 107.5429 114.2423 119.0819 97.491 113.4029 104.3806 104.5152 117.325 101.876 104.4205 105.6944 96.0619 125.8536 105.0768 105.2324 109.4976 100.9718 123.1074 96.6486 106.8973 107.6742 119.4379 107.2176 105.766 104.7951 109.5679 105.0446 102.7173 123.445 108.3758 106.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 23 23 27 29 26 24 24 23 23 27 29 6 8 11 15 19 20 22 6 8 11 15 19 20 25 30 25 28 30 30 31 25 30 25 28 30 30 2 1 8 6 1 1 2 2 1 8 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.189 168.6487 167.1472 174.1282 168.1973 169.2167 191.7516 171.4995 177.3797 174.3096 191.8259 178.3706 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 15 15 1 1 1 5 5 5 11 11 11 8 8 10 10 3 3 6 6 10 10 28 28 24 24 24 31 31 27 27 2 2 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 7 7 24 24 24 24 10 10 10 10 10 13 13 13 13 14 14 18 18 18 18 18 26 26 26 26 27 27 27 27 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 14 7 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 30 30 30 30 24 24 28 28 28 27 27 31 31 27 27 28 28 28 29 29 31 31 31 31 30 30 30 30 30 30 30 14 14 14 7 7 7 5 11 15 5 11 15 5 11 15 27 26 6 9 6 9 6 9 10 16 18 10 16 18 10 16 18 9 11 9 11 12 22 19 20 19 20 6 8 15 16 18 14 19 21 22 13 19 10 15 16 17 20 13 21 13 21 8 20 8 20 8 19 8 1.1268 119.9308 -116.321 99.1712 -20.6722 -143.1363 -123.8193 0.9718 104.8009 119.8888 -115.3202 -11.4911 -0.8218 123.9693 -132.2016 45.8458 -129.5004 92.875 -27.5084 -142.6295 96.9871 -16.7038 -137.0872 -99.8982 131.2369 -2.2364 131.0895 2.2246 -131.2487 8.8117 -120.0532 106.4735 29.6193 -80.7919 137.833 27.4218 125.8186 -4.0971 10.2478 117.7816 -101.1383 6.3955 -73.4791 45.8576 57.3982 176.0752 -52.1105 79.4203 -36.1492 131.4888 -102.727 -82.5374 30.0466 -14.3163 -118.0996 119.8877 139.2377 27.148 55.8345 -165.4446 -55.1846 83.5363 133.393 24.7472 23.1047 -85.5411 -130.3446 -18.2637 -19.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342064614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.5416,.9577;.5161,-.1172,.9539;.9213,-1.9933,-.3288;1.3318,-2.0486,1.9327;-.9751,-2.8451,1.4419;-2.6863,.9853,1.3383;2.5542,-1.5273,-.7779;-1.8726,2.179,-.1733;-1.5753,.4149,3.3469;-2.9342,.5256,-.1201;-1.6783,-.7141,2.2923;3.8387,-.9913,-.1205;1.7196,2.2072,-.4177;1.106,1.6489,.8604;-1.7483,-1.4396,-.288;-2.6769,-1.637,-1.5298;.4716,.7411,-2.295;-.9193,.0375,-2.0213;-.2615,2.6954,-.2102;-.9185,1.9948,-1.4962;2.7669,1.6044,-2.6195;2.7598,.4314,-1.5773;-.9143,-1.9238,1.1699;-2.8999,1.3255,.4375;-2.177,.017,2.711;3.3645,-1.0134,-.9579;1.192,2.4771,.361;-2.1847,-.9709,-1.0401;-.4953,.8355,-2.3929;-1.1333,2.6595,-.7382;2.2573,1.225,-1.8968; 0.000000 1.424744 0.000000 1.431575 2.308528 0.000000 1.387285 2.313812 2.299136 0.000000 2.016363 3.146935 2.730765 2.489415 0.000000 4.072778 3.408559 4.966446 5.069763 4.196489 0.000000 2.700688 3.023484 1.756477 3.018860 4.372627 6.184959 0.000000 4.547600 3.499845 5.023728 5.707529 5.353084 2.090924 5.805035 0.000000 3.712270 3.222284 5.053963 4.064435 3.823160 2.365114 6.151285 3.948665 0.000000 4.138474 3.670366 4.610142 5.388854 4.199943 1.549168 5.896590 1.965599 3.725448 0.000000 2.673223 2.638744 3.906947 3.312217 2.399729 2.194100 5.291632 3.806189 1.548331 2.989008 0.000000 3.565393 3.599771 3.091721 3.408522 5.389826 6.972127 1.539327 6.532461 6.581142 6.940761 6.027926 0.000000 4.179566 2.955052 4.276537 4.877102 6.020339 4.897787 3.843455 3.600634 5.314195 4.957265 5.236778 3.848278 0.000000 3.251810 1.864355 3.835869 3.856484 4.986487 3.879405 3.856115 3.197080 3.859353 4.306563 3.922569 3.924414 1.523713 0.000000 2.559362 2.901499 2.726712 3.845707 2.359140 3.066728 4.331182 3.622551 4.084251 2.301452 2.681255 5.607492 5.034096 4.359434 0.000000 4.024270 4.321311 3.809963 5.312960 3.631238 3.886250 5.285922 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6.947439 6.895619 0.000000 3.653752 2.763785 3.314628 4.632648 5.429101 4.195479 4.088255 3.095136 4.223530 4.494757 4.419874 4.700280 0.977663 0.974416 4.687153 5.801558 3.232524 3.904749 1.533749 2.837080 3.481817 3.281173 4.553693 4.211050 4.540098 4.366031 0.000000 3.457809 4.157428 3.032593 4.606969 3.379434 3.136503 4.681559 3.257371 4.626176 1.902054 3.397823 6.206628 4.925664 4.557238 0.985093 0.962148 3.446455 1.946917 4.114587 3.244114 5.877447 5.222611 2.749669 2.820970 3.917721 5.503784 4.857624 0.000000 4.247795 4.539289 3.067398 5.359507 5.346791 4.403277 4.067362 2.961745 5.815635 3.399496 5.110469 5.332152 3.255068 3.848959 3.348874 3.483486 0.975757 0.975226 2.864521 1.530356 3.411334 3.401195 4.526859 3.800313 5.481091 4.467421 3.601587 2.861608 0.000000 4.600722 4.133393 4.044099 5.919327 5.763202 3.064400 5.377773 1.043206 4.475949 2.858685 4.430868 6.452236 2.895315 3.012632 4.079687 4.617041 2.928782 2.910049 1.028516 1.029856 4.414964 4.588958 4.804570 2.515056 4.350429 5.822550 2.548309 3.753732 2.546925 0.000000 4.293537 4.282867 3.126722 4.926285 6.101410 6.016311 2.876039 4.617071 6.478427 5.597655 6.092336 3.374756 1.864738 3.177578 5.062430 5.791485 1.923313 3.395753 3.353064 3.311787 0.962365 0.988217 5.361820 5.748120 6.538716 2.690739 2.815813 5.071252 2.858669 3.855221 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3033,-1.7409,-.0282;-.0011,-1.3336,-1.3612;-.9606,-.6375,.6062;-1.1565,-2.8405,-.03;.9416,-2.913,1.0338;3.1729,.3315,-.4258;-2.7824,-.8936,.5939;1.9633,2.0232,-.4559;2.6954,-1.4012,-1.9531;2.733,.8871,.9532;2.3195,-1.6723,-.4909;-4.0828,-1.2031,-.175;-1.3976,1.4756,-1.5929;-.4217,.3224,-1.9376;1.2442,-.6541,1.7956;1.6877,.0365,3.1273;-1.2103,2.0156,1.0091;.0402,1.4614,1.7809;.5204,2.0701,-1.3395;.5535,2.578,.1856;-3.2858,2.5664,-.3176;-3.1575,1.025,-.0713;.9466,-2.0169,.6841;3.0519,1.1722,.0761;3.0275,-1.3016,-1.055;-3.671,-.5498,.3989;-.5688,1.2763,-2.0716;1.4714,.212,2.2064;-.3447,2.2649,1.3843;1.1144,2.5874,-.6781;-2.6463,1.8495,-.2595; 0.5307940 0.4505808 0.3374703 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= 1.41D-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 -4.17587091e-01 1.84178188e-02 5.44928498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000557986 0.001607043 -0.000230062 0.000051395 -0.000162452 0.000029598 -0.000220925 -0.000005772 -0.000898332 0.000429751 -0.000595723 0.000599273 -0.000209025 -0.000015826 0.000274283 -0.000141778 -0.000581769 0.000229439 -0.000097399 -0.000121350 0.000798226 -0.000115073 -0.000055095 0.000400756 0.000314105 -0.000371104 0.000445388 0.000357978 -0.000019921 0.000311743 -0.000022363 -0.000134043 -0.000128113 0.000211002 -0.000362947 0.000061565 0.000033406 0.000378313 0.000145322 0.000059260 -0.000376933 0.000124706 -0.000116363 -0.000023615 -0.000061268 -0.000232544 -0.000017901 -0.000190392 -0.000035658 0.000400642 -0.000125884 0.000212010 0.000341340 0.000023926 0.000737061 0.000224659 -0.000065441 0.000304989 -0.000628591 -0.000063887 0.000291919 -0.000071685 -0.000292952 0.000233874 -0.000661929 0.000438198 -0.000133650 -0.000423055 -0.000015076 -0.000385227 0.000425175 -0.000568083 -0.000441379 0.000902065 -0.000237359 0.000103413 0.000619005 -0.000499016 -0.000801196 -0.000408245 -0.000054165 0.000105633 -0.000088165 0.000028664 -0.000313587 -0.000273790 0.000037577 -0.000332088 0.000224520 -0.000107861 -0.000405526 0.000277148 -0.000410773 0.001607043 0.000385856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99315931595 -1012.99316061374 -0.000001297793 -1012.99316059427 0.000000019465 -1012.99316063852 -0.000000044249 -1012.99316063863 -0.000000000112 -1012.99316063874 -0.000000000110 -1012.99316063871 0.000000000033 -1012.99316064 7 1.009882119836e+03 -4.624015631056e+03 1.490148807127e+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) PT50621.600S Thu Mar 14 11:42:30 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.847659 -0.431793 -0.427889 -0.329055 0.309171 0.414040 0.294688 0.489809 0.261969 0.308898 0.356052 0.272293 0.331943 0.271436 0.372609 0.299229 0.350657 0.356682 0.439528 0.387992 0.304525 0.443355 -0.792534 -0.653623 -0.627721 -0.594766 -0.541598 -0.710846 -0.607542 -0.614970 -0.780200 -0.00000 -24.65023 -24.64919 -24.64078 -19.18187 -19.15794 -19.15644 -19.14768 -19.14239 -19.14103 -19.14043 -19.13812 -19.13398 -6.86124 -1.20380 -1.16047 -1.15788 -1.09072 -1.04971 -1.04903 -1.03531 -1.03294 -1.03123 -1.02609 -1.02380 -1.01444 -0.59120 -0.58836 -0.57533 -0.57463 -0.57332 -0.55764 -0.55373 -0.55194 -0.54897 -0.54397 -0.52998 -0.50611 -0.50123 -0.46012 -0.45342 -0.44560 -0.43646 -0.42817 -0.42496 -0.42340 -0.41037 -0.40789 -0.40307 -0.39700 -0.39224 -0.38584 -0.37372 -0.36605 -0.35475 -0.35304 -0.34367 -0.34139 -0.33960 -0.33885 -0.33718 -0.32596 -0.02343 -0.00454 0.01352 0.01477 0.03193 0.06118 0.06402 0.07319 0.07747 0.08746 0.09967 0.10348 0.11379 0.12192 0.12420 0.13011 0.13417 0.13772 0.14406 0.14845 0.15742 0.15973 0.16612 0.17177 0.17334 0.17743 0.19291 0.19655 0.19854 0.20540 0.21027 0.21193 0.21733 0.22277 0.22561 0.22896 0.23390 0.23819 0.24322 0.24705 0.24862 0.25672 0.25851 0.26108 0.26907 0.27447 0.27833 0.28587 0.28952 0.29442 0.29698 0.30062 0.30480 0.30892 0.32882 0.32972 0.34108 0.35084 0.35825 0.36598 0.37736 0.38496 0.40557 0.41461 0.42299 0.43482 0.44626 0.45156 0.46999 0.47916 0.48578 0.48885 0.49950 0.50008 0.51022 0.52325 0.53158 0.53414 0.54872 0.55319 0.56229 0.57200 0.58170 0.58519 0.59508 0.60527 0.61261 0.62378 0.62701 0.63885 0.64278 0.64735 0.65896 0.67286 0.70368 0.78740 0.90845 0.92952 0.93483 0.95078 0.95434 0.96563 0.97176 0.98144 0.98944 0.99361 1.00217 1.00688 1.01226 1.02377 1.02934 1.03768 1.04194 1.05476 1.05710 1.06052 1.07471 1.08155 1.09506 1.10410 1.12213 1.12355 1.13917 1.15085 1.17370 1.21655 1.23036 1.24651 1.24987 1.26615 1.28332 1.28675 1.29750 1.30881 1.32120 1.32778 1.33899 1.34267 1.35012 1.37246 1.37735 1.37995 1.38896 1.39945 1.40662 1.42269 1.43167 1.44026 1.45076 1.45898 1.46095 1.49293 1.49425 1.51383 1.52624 1.53249 1.53583 1.54763 1.55692 1.57701 1.58845 1.59733 1.60242 1.61637 1.62785 1.64073 1.64775 1.66654 1.67616 1.68911 1.70635 1.71902 1.74559 1.75017 1.75401 1.77429 1.79266 1.81557 1.83388 1.84391 1.86371 1.99084 2.00811 2.02134 2.02304 2.04879 2.06675 2.07613 2.11276 2.15116 2.17285 2.17535 2.19595 2.21476 2.23017 2.25642 2.26705 2.29786 2.30349 2.33039 2.34795 2.36310 2.40497 2.43567 2.43855 2.46992 2.48545 2.49879 2.52158 2.54891 2.63111 2.64564 2.66554 2.66884 2.67487 2.70344 2.70809 2.72616 2.75380 2.75824 2.80289 2.82456 2.86675 2.93157 3.03435 3.06147 3.06949 3.09394 3.10346 3.10702 3.11562 3.12426 3.13076 3.13567 3.14252 3.14816 3.15309 3.16886 3.17712 3.19237 3.20248 3.29033 3.29568 3.30130 3.30659 3.31490 3.32057 3.32861 3.33726 3.35417 3.50051 3.52533 3.66293 3.66671 3.68160 3.69640 3.70600 3.71501 3.74553 3.78400 3.80380 3.80934 3.83119 3.83343 3.84972 3.86426 3.87163 3.87700 3.88354 3.89031 3.89434 3.90199 3.90842 3.91309 3.93019 3.93786 3.95682 3.98584 4.09633 4.22849 4.23568 4.34824 4.65226 4.66572 4.95503 4.96761 4.98578 4.99125 5.00204 5.00882 5.03510 5.09474 5.19706 5.31632 5.36473 5.37121 5.37506 5.40383 5.41806 5.43739 5.48191 5.57373 5.60438 5.63457 5.64856 5.65343 5.66645 5.68844 5.69302 5.70260 5.75426 6.33096 6.35763 6.39263 6.41957 6.48560 6.49847 6.59001 6.63889 6.67781 14.55400 49.85902 49.87242 49.88636 49.89371 49.90417 49.92835 49.94103 49.94760 49.95708 66.83574 66.85572 66.86533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025199 -0.459875 -0.456086 -0.354894 0.320691 0.409111 0.297193 0.494666 0.267769 0.308865 0.374269 0.278859 0.336199 0.284467 0.406822 0.302622 0.359324 0.354397 0.452790 0.399934 0.312486 0.416506 -0.956699 -0.653645 -0.620110 -0.586835 -0.580815 -0.727203 -0.601627 -0.639605 -0.764774 -0.00000 -7.14569290e-01 -9.77879646e-02 6.81289333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8163 -0.2486 1.7317 2.5217 -79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306 0.3994 -4.4866 4.0872 -9.5000 8.1496 -3.9306 -101.1437 -13.2503 34.5502 -22.1260 8.2894 -16.3062 32.4879 -22.8402 4.8440 -2.0825 -1971.0000 -1492.9979 -605.7651 -23.5194 120.8828 -126.2900 -53.9124 29.7874 15.3492 -505.2758 -394.2300 -379.8448 2.5123 27.6429 -7.5687 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9931606 1.387E-9 1.764E-5 2.5293473,-0.3338159,-2.1955314,9.8857703,-1.4021744,0.0585372 C01 [X(B1F3H18O9)] 0.43342 -0.609618 -0.6517975 -0.000000425 -0.000040526 0.000027662 0.000029758 0.000020126 -0.000008357 -0.000000117 0.000019461 -0.000028870 -0.000015798 0.000022758 -0.000007859 0.000016666 -0.000002780 -0.000001893 0.000000719 0.000002776 -0.000006059 0.000028440 -0.000021755 0.000008825 0.000002588 0.000002800 0.000002817 -0.000000112 -0.000004297 0.000000229 -0.000011612 0.000000186 0.000000655 0.000019096 0.000000784 -0.000000825 0.000000770 0.000011768 -0.000003370 -0.000026916 0.000011326 -0.000007378 -0.000049846 0.000031884 0.000054709 -0.000012760 -0.000000801 -0.000033601 -0.000008906 0.000000416 0.000006157 0.000001588 0.000003106 0.000012253 0.000011223 0.000006578 0.000012941 -0.000006836 0.000007355 -0.000007402 -0.000000357 0.000002210 0.000006511 0.000002131 0.000004339 0.000008505 0.000002691 -0.000002038 0.000021522 -0.000027740 -0.000028958 0.000018425 0.000005668 -0.000011568 -0.000006254 -0.000005718 0.000006862 -0.000003652 -0.000017272 -0.000001285 -0.000003113 0.000053565 -0.000034613 -0.000007859 0.000013864 0.000014358 0.000008968 -0.000012869 -0.000009282 -0.000033804 0.000004136 -0.000016216 0.000010980 0.000004382 0.000005025 -0.000040864 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5262,-1.3104,1.0926;.664,-.1052,1.8427;.7632,-.9765,-.2801;1.4631,-2.2551,1.5008;-.8461,-2.7055,1.5638;-2.8272,.9843,1.254;2.4882,-1.4118,-.7489;-1.922,2.1129,-.2404;-1.6139,.5943,3.2386;-2.9819,.4566,-.1956;-1.7472,-.6013,2.287;4.0054,-1.3294,-.4854;1.6647,1.9695,-.2996;1.0368,1.4557,1.0206;-1.6966,-1.4509,-.3008;-2.6705,-1.7252,-1.4939;.4985,.7301,-2.3492;-.8585,-.012,-2.0764;-.2797,2.5179,-.1785;-.9178,1.9253,-1.53;2.8161,1.7129,-2.5334;2.8154,.4104,-1.6637;-.8462,-1.8047,1.2266;-3.0047,1.2789,.3293;-2.2524,.1378,2.6812;3.3341,-1.1493,-1.1508;1.0934,2.2407,.446;-2.1676,-1.0308,-1.0572;-.4688,.7956,-2.4596;-1.1326,2.5644,-.7515;2.299,1.223,-1.8863; Gaussian 16 GINC-CIBELES2-224 LAMSABHI Optimization 9-agua-BF3/ CONF167 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5262,-1.3104,1.0926;.664,-.1052,1.8427;.7632,-.9765,-.2801;1.4631,-2.2551,1.5008;-.8461,-2.7055,1.5638;-2.8272,.9843,1.254;2.4882,-1.4118,-.7489;-1.922,2.1129,-.2404;-1.6139,.5943,3.2386;-2.9819,.4566,-.1956;-1.7472,-.6013,2.287;4.0054,-1.3294,-.4854;1.6647,1.9695,-.2996;1.0368,1.4557,1.0206;-1.6966,-1.4509,-.3008;-2.6705,-1.7252,-1.4939;.4985,.7301,-2.3492;-.8585,-.012,-2.0764;-.2797,2.5179,-.1785;-.9178,1.9253,-1.53;2.8161,1.7129,-2.5334;2.8154,.4104,-1.6637;-.8462,-1.8047,1.2266;-3.0047,1.2789,.3293;-2.2524,.1378,2.6812;3.3341,-1.1493,-1.1508;1.0934,2.2407,.446;-2.1676,-1.0308,-1.0572;-.4688,.7956,-2.4596;-1.1326,2.5644,-.7515;2.299,1.223,-1.8863; Optimization 9-agua-BF3/ CONF167 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF167/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 14 7 23 24 25 26 24 30 25 24 28 23 25 26 27 31 27 23 28 28 29 28 29 27 30 29 30 31 26 31 1.4262 1.4324 1.3917 1.4649 1.8032 1.8398 0.9618 0.9866 1.7561 0.9726 1.4807 1.0432 0.9627 0.9758 1.9021 1.8397 0.9782 0.9622 0.9777 1.8647 0.9744 1.7836 0.9851 0.9621 0.9758 1.9469 0.9752 1.5337 1.0285 1.5304 1.0299 0.9624 1.7218 0.9882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 3 24 27 2 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 2 3 7 10 13 14 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 7 26 28 31 27 29 5 11 15 11 15 15 8 10 10 9 11 11 12 22 22 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 106.9234 110.7509 109.1161 109.1421 108.7436 112.0138 120.7735 110.1306 148.9681 155.8712 163.484 168.014 155.2031 110.3597 106.9119 107.5429 114.2423 119.0819 97.491 113.4029 104.3806 104.5152 117.325 101.876 104.4205 105.6944 96.0619 125.8536 105.0768 105.2324 109.4976 100.9718 123.1074 96.6486 106.8973 107.6742 119.4379 107.2176 105.766 104.7951 109.5679 105.0446 102.7173 123.445 108.3758 106.8153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 23 27 29 26 24 24 23 23 27 29 26 6 8 11 15 19 20 22 6 8 11 15 19 20 22 25 30 25 28 30 30 31 25 30 25 28 30 30 31 2 1 8 6 1 1 2 2 1 8 6 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.189 168.6487 167.1472 174.1282 168.1973 169.2167 191.7516 171.4995 177.3797 174.3096 191.8259 178.3706 189.3423 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 15 15 1 1 1 5 5 5 11 11 11 8 8 10 10 3 3 6 6 10 10 28 28 24 24 24 31 31 27 27 2 2 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 7 7 24 24 24 24 10 10 10 10 10 13 13 13 13 14 14 18 18 18 18 18 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 14 7 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 30 30 30 30 24 24 28 28 28 27 27 31 31 27 27 28 28 28 29 29 31 31 31 31 30 30 30 30 30 30 30 30 14 14 14 7 7 7 5 11 15 5 11 15 5 11 15 27 26 6 9 6 9 6 9 10 16 18 10 16 18 10 16 18 9 11 9 11 12 22 19 20 19 20 6 8 15 16 18 14 19 21 22 13 19 10 15 16 17 20 13 21 13 21 8 20 8 20 8 19 8 19 1.1268 119.9308 -116.321 99.1712 -20.6722 -143.1363 -123.8193 0.9718 104.8009 119.8888 -115.3202 -11.4911 -0.8218 123.9693 -132.2016 45.8458 -129.5004 92.875 -27.5084 -142.6295 96.9871 -16.7038 -137.0872 -99.8982 131.2369 -2.2364 131.0895 2.2246 -131.2487 8.8117 -120.0532 106.4735 29.6193 -80.7919 137.833 27.4218 125.8186 -4.0971 10.2478 117.7816 -101.1383 6.3955 -73.4791 45.8576 57.3982 176.0752 -52.1105 79.4203 -36.1492 131.4888 -102.727 -82.5374 30.0466 -14.3163 -118.0996 119.8877 139.2377 27.148 55.8345 -165.4446 -55.1846 83.5363 133.393 24.7472 23.1047 -85.5411 -130.3446 -18.2637 -19.1972 92.8836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00038 0.00062 0.00077 0.00088 0.00108 0.00114 0.00137 0.00247 0.00322 0.00356 0.00393 0.00463 0.00481 0.00526 0.00570 0.00725 0.00758 0.00784 0.00814 0.00875 0.00957 0.00988 0.01079 0.01171 0.01207 0.01272 0.01341 0.01487 0.01541 0.01601 0.01714 0.01766 0.01892 0.02006 0.02080 0.02157 0.02284 0.02429 0.02465 0.02521 0.02712 0.02773 0.02914 0.03097 0.03395 0.03607 0.04044 0.04203 0.04267 0.04612 0.05730 0.05926 0.06153 0.06195 0.06425 0.06552 0.06878 0.07709 0.08113 0.09367 0.10481 0.10621 0.12327 0.22154 0.23802 0.25488 0.29595 0.30512 0.31929 0.37923 0.39286 0.42190 0.43253 0.44187 0.45165 0.46040 0.46895 0.47288 0.47981 0.48423 0.49898 0.53824 0.53930 0.53960 0.53994 0.54043 Angle between quadratic step and forces= 75.88 degrees. 1 2 3 0.00206940 0.00001082 0.00000000 0.00001274 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.69517 2.70691 2.62994 2.76820 3.40754 3.47670 1.81762 1.86447 3.31854 1.83794 2.79804 1.97137 1.81926 1.84405 3.59436 3.47647 1.84850 1.81828 1.84751 3.52384 1.84138 3.37057 1.86156 1.81820 1.84391 3.67914 1.84291 2.89837 1.94361 2.89195 1.94615 1.81861 3.25377 1.86746 1.86617 1.93297 1.90443 1.90489 1.89793 1.95501 2.10790 1.92214 2.59998 2.72047 2.85333 2.93240 2.70881 1.92614 1.86597 1.87698 1.99390 2.07837 1.70154 1.97925 1.82178 1.82413 2.04771 1.77807 1.82248 1.84472 1.67660 2.19656 1.83394 1.83665 1.91109 1.76229 2.14863 1.68684 1.86571 1.87927 2.08458 1.87130 1.84596 1.82902 1.91232 1.83337 1.79276 2.15452 1.89151 1.86428 2.94203 3.05762 2.94347 2.91727 3.03911 2.93560 2.95339 3.34670 2.99323 3.09586 3.04228 3.34799 3.11315 3.30465 0.01967 2.09319 -2.03019 1.73086 -0.36080 -2.49820 -2.16105 0.01696 1.82912 2.09245 -2.01272 -0.20056 -0.01434 2.16367 -2.30735 0.80016 -2.26021 1.62098 -0.48011 -2.48935 1.69274 -0.29154 -2.39262 -1.74355 2.29052 -0.03903 2.28794 0.03883 -2.29072 0.15379 -2.09532 1.85831 0.51695 -1.41008 2.40564 0.47860 2.19595 -0.07151 0.17886 2.05568 -1.76520 0.11162 -1.28245 0.80037 1.00179 3.07309 -0.90950 1.38615 -0.63092 2.29491 -1.79292 -1.44055 0.52441 -0.24987 -2.06123 2.09244 2.43016 0.47382 0.97450 -2.88755 -0.96315 1.45798 2.32815 0.43192 0.40325 -1.49297 -2.27494 -0.31876 -0.33505 1.62113 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 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2.09430 -2.01043 -0.19919 -0.01234 2.16612 -2.30582 0.77538 -2.26252 1.62005 -0.48229 -2.49032 1.69053 -0.29148 -2.39382 -1.74291 2.29243 -0.03804 2.28863 0.04079 -2.28969 0.15342 -2.09443 1.85828 0.51827 -1.40956 2.40673 0.47890 2.19546 -0.07077 0.17778 2.05515 -1.76604 0.11133 -1.28230 0.80004 1.00215 3.07329 -0.90864 1.39083 -0.62570 2.29261 -1.79709 -1.41714 0.54686 -0.25136 -2.06361 2.09004 2.43032 0.47509 0.97578 -2.88891 -0.96265 1.45585 2.32631 0.42971 0.40161 -1.49499 -2.27436 -0.31805 -0.33527 1.62104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.010914 0.002074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.281233e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1111.0262893385 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) -0.0347458850 0.000000 1.426223 0.000000 1.432434 2.296816 0.000000 1.391706 2.318936 2.301329 0.000000 2.012803 3.019790 2.996483 2.353494 0.000000 4.066593 3.704319 4.369155 5.381577 4.199450 0.000000 2.692707 3.428010 1.839788 2.612101 4.259051 6.164937 0.000000 4.414681 3.993329 4.093462 5.793951 5.256348 2.079973 5.668484 0.000000 3.579558 2.761596 4.527609 4.539473 3.779260 2.358557 6.062290 3.808463 0.000000 4.133857 4.214636 4.010872 5.476246 4.201904 1.550460 5.806841 1.966941 3.699240 0.000000 2.664225 2.501482 3.610170 3.695859 2.400541 2.178930 5.273769 3.712865 1.533852 2.967704 0.000000 3.820347 4.252487 3.267779 3.356375 5.443299 7.420440 1.542094 6.858788 7.010327 7.217780 6.427217 0.000000 3.740553 3.145668 3.080906 4.596641 5.624134 4.853946 3.508990 3.589994 5.015821 4.887787 4.994043 4.049189 0.000000 2.813766 1.803195 2.771719 3.765973 4.599527 3.899645 3.668784 3.282747 3.561996 4.315988 3.685946 4.340160 1.549486 0.000000 2.627215 3.460907 2.505242 3.725090 2.402960 3.102558 4.208945 3.571389 4.088629 2.302486 2.724202 5.706305 4.795519 4.203090 0.000000 4.132882 4.987573 3.718066 5.131783 3.693091 3.862284 5.221625 4.106396 5.375219 2.557876 4.051058 6.763210 5.819831 5.494068 1.564324 0.000000 4.001280 4.277556 2.695157 4.966321 5.377950 4.909978 3.332829 3.495407 5.975281 4.101941 5.320772 4.473671 2.664054 3.488816 3.710919 4.099036 0.000000 3.694000 4.205487 2.605183 4.818453 4.528336 3.995000 3.862932 3.002845 5.402521 2.875030 4.491844 5.284347 3.667395 3.916334 2.434225 2.560765 1.570511 0.000000 4.113569 3.443419 3.648206 5.351596 5.535365 3.300544 4.840405 1.692584 4.142105 3.398720 4.238192 5.766999 2.023894 2.073526 4.215911 5.044799 2.917859 3.215194 0.000000 4.408285 4.242698 3.578946 5.685976 5.569631 3.504552 4.831915 1.645182 4.999557 2.863268 4.652050 5.993511 2.860961 3.247546 3.676419 4.049611 2.026216 2.013773 1.607734 0.000000 5.247053 5.204569 4.065064 5.818118 7.051262 6.835314 3.613279 5.278905 7.361480 6.376542 7.029642 3.855436 2.526160 3.982772 5.946294 6.557693 2.524122 4.084944 3.972072 3.872174 0.000000 3.974741 4.146006 2.837158 4.352888 5.790658 6.378188 2.065020 5.231359 6.609432 5.980519 6.119596 2.414793 2.369742 3.385437 5.067580 5.889373 2.437305 3.721099 4.028309 4.031109 1.566192 0.000000 1.464867 2.355487 2.355043 2.368752 0.961843 3.421030 3.895558 4.319320 3.223717 3.420115 1.839668 5.166726 4.783077 3.770715 1.783630 3.276484 4.584708 3.758127 4.580405 4.638607 6.318490 5.164095 0.000000 4.444612 4.203056 4.433464 5.815749 4.696696 0.986635 6.210830 1.480657 3.296556 0.975828 2.991549 7.523851 4.761861 4.104038 3.091882 3.529919 4.443839 3.472727 3.036200 2.868770 6.501119 6.212888 3.869448 0.000000 3.513087 3.044251 4.370933 4.574312 3.363101 1.756094 6.053114 3.542025 0.962712 2.984955 0.978185 7.165197 5.252004 3.913270 3.424196 4.590972 5.763962 4.959852 4.211250 4.765568 7.440597 6.680957 2.804698 2.720239 0.000000 3.597603 4.144931 2.719802 3.428458 5.221531 6.949574 0.972597 6.252737 6.840235 6.586594 6.159432 0.962193 3.638412 4.096097 5.110927 6.041877 3.606795 4.441628 5.239592 5.260754 3.220577 1.721821 4.853506 6.947439 6.895619 0.000000 3.653752 2.763785 3.314628 4.632648 5.429101 4.195479 4.088255 3.095136 4.223530 4.494757 4.419874 4.700280 0.977663 0.974416 4.687153 5.801558 3.232524 3.904749 1.533749 2.837080 3.481817 3.281173 4.553693 4.211050 4.540098 4.366031 0.000000 3.457809 4.157428 3.032593 4.606969 3.379434 3.136503 4.681559 3.257371 4.626176 1.902054 3.397823 6.206628 4.925664 4.557238 0.985093 0.962148 3.446455 1.946917 4.114587 3.244114 5.877447 5.222611 2.749669 2.820970 3.917721 5.503784 4.857624 0.000000 4.247795 4.539289 3.067398 5.359507 5.346791 4.403277 4.067362 2.961745 5.815635 3.399496 5.110469 5.332152 3.255068 3.848959 3.348874 3.483486 0.975757 0.975226 2.864521 1.530356 3.411334 3.401195 4.526859 3.800313 5.481091 4.467421 3.601587 2.861608 0.000000 4.600722 4.133393 4.044099 5.919327 5.763202 3.064400 5.377773 1.043206 4.475949 2.858685 4.430868 6.452236 2.895315 3.012632 4.079687 4.617041 2.928782 2.910049 1.028516 1.029856 4.414964 4.588958 4.804570 2.515056 4.350429 5.822550 2.548309 3.753732 2.546925 0.000000 4.293537 4.282867 3.126722 4.926285 6.101410 6.016311 2.876039 4.617071 6.478427 5.597655 6.092336 3.374756 1.864738 3.177578 5.062430 5.791485 1.923313 3.395753 3.353064 3.311787 0.962365 0.988217 5.361820 5.748120 6.538716 2.690739 2.815813 5.071252 2.858669 3.855221 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3033,-1.7409,-.0282;-.0011,-1.3336,-1.3612;-.9606,-.6375,.6062;-1.1565,-2.8405,-.03;.9416,-2.913,1.0338;3.1729,.3315,-.4258;-2.7824,-.8936,.5939;1.9633,2.0232,-.4559;2.6954,-1.4012,-1.9531;2.733,.8871,.9532;2.3195,-1.6723,-.4909;-4.0828,-1.2031,-.175;-1.3976,1.4756,-1.5929;-.4217,.3224,-1.9376;1.2442,-.6541,1.7956;1.6877,.0365,3.1273;-1.2103,2.0156,1.0091;.0402,1.4614,1.7809;.5204,2.0701,-1.3395;.5535,2.578,.1856;-3.2858,2.5664,-.3176;-3.1575,1.025,-.0713;.9466,-2.0169,.6841;3.0519,1.1722,.0761;3.0275,-1.3016,-1.055;-3.671,-.5498,.3989;-.5688,1.2763,-2.0716;1.4714,.212,2.2064;-.3447,2.2649,1.3843;1.1144,2.5874,-.6781;-2.6463,1.8495,-.2595; 0.5307940 0.4505808 0.3374703 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= 1.41D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99316063871 -1012.99316064 1 1.009882124217e+03 -4.624015625573e+03 1.490148797263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.82% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 1.01D+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= 2.56D+00 1.94D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.14D-02 1.96D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-04 1.07D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.21D-07 3.96D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.42D-10 1.35D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.00D-13 3.63D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.19D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.698 -0.329 93.538 0.227 -0.232 87.569 110.697 0.227 111.641 0.474 -0.180 109.036 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10638.500S Thu Mar 14 12:05:02 2024 -24.65023 -24.64919 -24.64078 -19.18187 -19.15794 -19.15644 -19.14768 -19.14239 -19.14103 -19.14043 -19.13812 -19.13398 -6.86124 -1.20380 -1.16047 -1.15788 -1.09072 -1.04971 -1.04903 -1.03531 -1.03294 -1.03123 -1.02609 -1.02380 -1.01444 -0.59120 -0.58836 -0.57533 -0.57463 -0.57332 -0.55764 -0.55373 -0.55194 -0.54897 -0.54397 -0.52998 -0.50611 -0.50123 -0.46012 -0.45342 -0.44560 -0.43646 -0.42817 -0.42496 -0.42340 -0.41037 -0.40789 -0.40307 -0.39700 -0.39224 -0.38584 -0.37372 -0.36605 -0.35475 -0.35304 -0.34367 -0.34139 -0.33960 -0.33885 -0.33718 -0.32596 -0.02343 -0.00454 0.01352 0.01477 0.03193 0.06118 0.06402 0.07319 0.07747 0.08746 0.09967 0.10348 0.11379 0.12192 0.12420 0.13011 0.13417 0.13772 0.14406 0.14845 0.15742 0.15973 0.16612 0.17177 0.17334 0.17743 0.19291 0.19655 0.19854 0.20540 0.21027 0.21193 0.21733 0.22277 0.22561 0.22896 0.23390 0.23819 0.24322 0.24705 0.24862 0.25672 0.25851 0.26108 0.26907 0.27447 0.27833 0.28587 0.28952 0.29442 0.29698 0.30062 0.30480 0.30892 0.32882 0.32972 0.34108 0.35084 0.35825 0.36598 0.37736 0.38496 0.40557 0.41461 0.42299 0.43482 0.44626 0.45156 0.46999 0.47916 0.48578 0.48885 0.49950 0.50008 0.51022 0.52325 0.53158 0.53414 0.54872 0.55319 0.56229 0.57200 0.58170 0.58519 0.59508 0.60527 0.61261 0.62378 0.62701 0.63885 0.64278 0.64735 0.65896 0.67286 0.70368 0.78740 0.90845 0.92952 0.93483 0.95078 0.95434 0.96563 0.97176 0.98144 0.98944 0.99361 1.00217 1.00688 1.01226 1.02377 1.02934 1.03768 1.04194 1.05476 1.05710 1.06052 1.07471 1.08155 1.09506 1.10410 1.12213 1.12355 1.13917 1.15085 1.17370 1.21655 1.23036 1.24651 1.24987 1.26615 1.28332 1.28675 1.29750 1.30881 1.32120 1.32778 1.33899 1.34267 1.35012 1.37246 1.37735 1.37995 1.38896 1.39945 1.40662 1.42269 1.43167 1.44026 1.45076 1.45898 1.46095 1.49293 1.49425 1.51383 1.52624 1.53249 1.53583 1.54763 1.55692 1.57701 1.58845 1.59733 1.60242 1.61637 1.62785 1.64073 1.64775 1.66654 1.67616 1.68911 1.70635 1.71902 1.74559 1.75017 1.75401 1.77429 1.79266 1.81557 1.83388 1.84391 1.86371 1.99084 2.00811 2.02134 2.02304 2.04879 2.06675 2.07613 2.11276 2.15116 2.17285 2.17535 2.19595 2.21476 2.23017 2.25642 2.26705 2.29786 2.30349 2.33039 2.34795 2.36310 2.40497 2.43567 2.43855 2.46992 2.48545 2.49879 2.52158 2.54891 2.63111 2.64564 2.66554 2.66884 2.67487 2.70344 2.70809 2.72616 2.75380 2.75824 2.80289 2.82456 2.86675 2.93157 3.03435 3.06147 3.06949 3.09394 3.10346 3.10702 3.11562 3.12426 3.13076 3.13567 3.14252 3.14816 3.15309 3.16886 3.17712 3.19237 3.20248 3.29033 3.29568 3.30130 3.30659 3.31490 3.32057 3.32861 3.33726 3.35417 3.50051 3.52533 3.66293 3.66671 3.68160 3.69640 3.70600 3.71501 3.74553 3.78400 3.80380 3.80934 3.83119 3.83343 3.84972 3.86426 3.87163 3.87700 3.88354 3.89031 3.89434 3.90199 3.90842 3.91309 3.93019 3.93786 3.95682 3.98584 4.09633 4.22849 4.23568 4.34824 4.65226 4.66572 4.95503 4.96761 4.98578 4.99125 5.00204 5.00882 5.03510 5.09474 5.19706 5.31632 5.36473 5.37121 5.37506 5.40383 5.41806 5.43739 5.48191 5.57373 5.60438 5.63457 5.64856 5.65343 5.66645 5.68844 5.69302 5.70260 5.75426 6.33096 6.35763 6.39263 6.41957 6.48560 6.49847 6.59001 6.63889 6.67781 14.55400 49.85902 49.87242 49.88636 49.89371 49.90417 49.92835 49.94103 49.94760 49.95708 66.83574 66.85572 66.86533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025199 -0.459875 -0.456086 -0.354894 0.320691 0.409111 0.297193 0.494666 0.267769 0.308865 0.374269 0.278859 0.336199 0.284467 0.406822 0.302622 0.359324 0.354397 0.452790 0.399934 0.312486 0.416506 -0.956699 -0.653645 -0.620110 -0.586835 -0.580815 -0.727203 -0.601627 -0.639605 -0.764774 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 1.025199 -0.459875 -0.456086 -0.354894 -0.636008 0.064330 0.021927 -0.010783 0.039851 -0.017759 0.112094 0.707786 -0.035781 -0.00000 -7.14569439e-01 -9.77882303e-02 6.81289414e-01 9.76977106e+01 -3.29348243e-01 9.35377994e+01 2.26521100e-01 -2.32168616e-01 8.75691296e+01 -3.2323 0.0007 0.0009 0.0009 2.7628 3.7004 31.0269 37.1447 41.2245 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 31.0177 37.1412 41.2227 58.6798 67.6789 71.8356 80.5853 86.5058 93.5022 102.7866 125.5975 146.5330 154.3947 164.7666 181.0454 195.9681 203.8876 208.0459 229.9629 234.3265 259.8401 283.8752 293.7669 309.7932 323.6959 335.8127 343.7488 348.8378 356.3427 369.2743 384.9638 392.1693 429.4046 444.9886 476.5602 499.7520 513.5408 528.4751 566.9676 581.0453 632.3600 655.3156 688.0098 693.8631 712.8437 744.7203 775.3970 790.2067 814.3514 825.1738 871.6430 881.9103 912.4415 967.6770 989.3668 1021.8374 1049.7196 1074.4566 1196.5068 1422.5455 1628.0737 1635.2658 1664.1822 1667.7624 1679.1163 1707.3150 1737.2208 1796.0936 1853.0324 2389.9024 2575.0403 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF167 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1111.0262893385 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) -0.0347458850 0.000000 1.426223 0.000000 1.432434 2.296816 0.000000 1.391706 2.318936 2.301329 0.000000 2.012803 3.019790 2.996483 2.353494 0.000000 4.066593 3.704319 4.369155 5.381577 4.199450 0.000000 2.692707 3.428010 1.839788 2.612101 4.259051 6.164937 0.000000 4.414681 3.993329 4.093462 5.793951 5.256348 2.079973 5.668484 0.000000 3.579558 2.761596 4.527609 4.539473 3.779260 2.358557 6.062290 3.808463 0.000000 4.133857 4.214636 4.010872 5.476246 4.201904 1.550460 5.806841 1.966941 3.699240 0.000000 2.664225 2.501482 3.610170 3.695859 2.400541 2.178930 5.273769 3.712865 1.533852 2.967704 0.000000 3.820347 4.252487 3.267779 3.356375 5.443299 7.420440 1.542094 6.858788 7.010327 7.217780 6.427217 0.000000 3.740553 3.145668 3.080906 4.596641 5.624134 4.853946 3.508990 3.589994 5.015821 4.887787 4.994043 4.049189 0.000000 2.813766 1.803195 2.771719 3.765973 4.599527 3.899645 3.668784 3.282747 3.561996 4.315988 3.685946 4.340160 1.549486 0.000000 2.627215 3.460907 2.505242 3.725090 2.402960 3.102558 4.208945 3.571389 4.088629 2.302486 2.724202 5.706305 4.795519 4.203090 0.000000 4.132882 4.987573 3.718066 5.131783 3.693091 3.862284 5.221625 4.106396 5.375219 2.557876 4.051058 6.763210 5.819831 5.494068 1.564324 0.000000 4.001280 4.277556 2.695157 4.966321 5.377950 4.909978 3.332829 3.495407 5.975281 4.101941 5.320772 4.473671 2.664054 3.488816 3.710919 4.099036 0.000000 3.694000 4.205487 2.605183 4.818453 4.528336 3.995000 3.862932 3.002845 5.402521 2.875030 4.491844 5.284347 3.667395 3.916334 2.434225 2.560765 1.570511 0.000000 4.113569 3.443419 3.648206 5.351596 5.535365 3.300544 4.840405 1.692584 4.142105 3.398720 4.238192 5.766999 2.023894 2.073526 4.215911 5.044799 2.917859 3.215194 0.000000 4.408285 4.242698 3.578946 5.685976 5.569631 3.504552 4.831915 1.645182 4.999557 2.863268 4.652050 5.993511 2.860961 3.247546 3.676419 4.049611 2.026216 2.013773 1.607734 0.000000 5.247053 5.204569 4.065064 5.818118 7.051262 6.835314 3.613279 5.278905 7.361480 6.376542 7.029642 3.855436 2.526160 3.982772 5.946294 6.557693 2.524122 4.084944 3.972072 3.872174 0.000000 3.974741 4.146006 2.837158 4.352888 5.790658 6.378188 2.065020 5.231359 6.609432 5.980519 6.119596 2.414793 2.369742 3.385437 5.067580 5.889373 2.437305 3.721099 4.028309 4.031109 1.566192 0.000000 1.464867 2.355487 2.355043 2.368752 0.961843 3.421030 3.895558 4.319320 3.223717 3.420115 1.839668 5.166726 4.783077 3.770715 1.783630 3.276484 4.584708 3.758127 4.580405 4.638607 6.318490 5.164095 0.000000 4.444612 4.203056 4.433464 5.815749 4.696696 0.986635 6.210830 1.480657 3.296556 0.975828 2.991549 7.523851 4.761861 4.104038 3.091882 3.529919 4.443839 3.472727 3.036200 2.868770 6.501119 6.212888 3.869448 0.000000 3.513087 3.044251 4.370933 4.574312 3.363101 1.756094 6.053114 3.542025 0.962712 2.984955 0.978185 7.165197 5.252004 3.913270 3.424196 4.590972 5.763962 4.959852 4.211250 4.765568 7.440597 6.680957 2.804698 2.720239 0.000000 3.597603 4.144931 2.719802 3.428458 5.221531 6.949574 0.972597 6.252737 6.840235 6.586594 6.159432 0.962193 3.638412 4.096097 5.110927 6.041877 3.606795 4.441628 5.239592 5.260754 3.220577 1.721821 4.853506 6.947439 6.895619 0.000000 3.653752 2.763785 3.314628 4.632648 5.429101 4.195479 4.088255 3.095136 4.223530 4.494757 4.419874 4.700280 0.977663 0.974416 4.687153 5.801558 3.232524 3.904749 1.533749 2.837080 3.481817 3.281173 4.553693 4.211050 4.540098 4.366031 0.000000 3.457809 4.157428 3.032593 4.606969 3.379434 3.136503 4.681559 3.257371 4.626176 1.902054 3.397823 6.206628 4.925664 4.557238 0.985093 0.962148 3.446455 1.946917 4.114587 3.244114 5.877447 5.222611 2.749669 2.820970 3.917721 5.503784 4.857624 0.000000 4.247795 4.539289 3.067398 5.359507 5.346791 4.403277 4.067362 2.961745 5.815635 3.399496 5.110469 5.332152 3.255068 3.848959 3.348874 3.483486 0.975757 0.975226 2.864521 1.530356 3.411334 3.401195 4.526859 3.800313 5.481091 4.467421 3.601587 2.861608 0.000000 4.600722 4.133393 4.044099 5.919327 5.763202 3.064400 5.377773 1.043206 4.475949 2.858685 4.430868 6.452236 2.895315 3.012632 4.079687 4.617041 2.928782 2.910049 1.028516 1.029856 4.414964 4.588958 4.804570 2.515056 4.350429 5.822550 2.548309 3.753732 2.546925 0.000000 4.293537 4.282867 3.126722 4.926285 6.101410 6.016311 2.876039 4.617071 6.478427 5.597655 6.092336 3.374756 1.864738 3.177578 5.062430 5.791485 1.923313 3.395753 3.353064 3.311787 0.962365 0.988217 5.361820 5.748120 6.538716 2.690739 2.815813 5.071252 2.858669 3.855221 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3033,-1.7409,-.0282;-.0011,-1.3336,-1.3612;-.9606,-.6375,.6062;-1.1565,-2.8405,-.03;.9416,-2.913,1.0338;3.1729,.3315,-.4258;-2.7824,-.8936,.5939;1.9633,2.0232,-.4559;2.6954,-1.4012,-1.9531;2.733,.8871,.9532;2.3195,-1.6723,-.4909;-4.0828,-1.2031,-.175;-1.3976,1.4756,-1.5929;-.4217,.3224,-1.9376;1.2442,-.6541,1.7956;1.6877,.0365,3.1273;-1.2103,2.0156,1.0091;.0402,1.4614,1.7809;.5204,2.0701,-1.3395;.5535,2.578,.1856;-3.2858,2.5664,-.3176;-3.1575,1.025,-.0713;.9466,-2.0169,.6841;3.0519,1.1722,.0761;3.0275,-1.3016,-1.055;-3.671,-.5498,.3989;-.5688,1.2763,-2.0716;1.4714,.212,2.2064;-.3447,2.2649,1.3843;1.1144,2.5874,-.6781;-2.6463,1.8495,-.2595; 0.5307940 0.4505808 0.3374703 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= 1.41D-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 Closed 1 1 1 -1012.99316063875 -1012.99316064 1 1.009882117996e+03 -4.624015623219e+03 1.490148801130e+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. PT102.200S Thu Mar 14 12:05:16 2024 -24.65023 -24.64919 -24.64078 -19.18187 -19.15794 -19.15644 -19.14768 -19.14239 -19.14103 -19.14043 -19.13812 -19.13398 -6.86124 -1.20380 -1.16047 -1.15788 -1.09072 -1.04971 -1.04903 -1.03531 -1.03294 -1.03123 -1.02609 -1.02380 -1.01444 -0.59120 -0.58836 -0.57533 -0.57463 -0.57332 -0.55764 -0.55373 -0.55194 -0.54897 -0.54397 -0.52998 -0.50611 -0.50123 -0.46012 -0.45342 -0.44560 -0.43646 -0.42817 -0.42496 -0.42340 -0.41037 -0.40789 -0.40307 -0.39700 -0.39224 -0.38584 -0.37372 -0.36605 -0.35475 -0.35304 -0.34367 -0.34139 -0.33960 -0.33885 -0.33718 -0.32596 -0.02343 -0.00454 0.01352 0.01477 0.03193 0.06118 0.06402 0.07319 0.07747 0.08746 0.09967 0.10348 0.11379 0.12192 0.12420 0.13011 0.13417 0.13772 0.14406 0.14845 0.15742 0.15973 0.16612 0.17177 0.17334 0.17743 0.19291 0.19655 0.19854 0.20540 0.21027 0.21193 0.21733 0.22277 0.22561 0.22896 0.23390 0.23819 0.24322 0.24705 0.24862 0.25672 0.25851 0.26108 0.26907 0.27447 0.27833 0.28587 0.28952 0.29442 0.29698 0.30062 0.30480 0.30892 0.32882 0.32972 0.34108 0.35084 0.35825 0.36598 0.37736 0.38496 0.40557 0.41461 0.42299 0.43482 0.44626 0.45156 0.46999 0.47916 0.48578 0.48885 0.49950 0.50008 0.51022 0.52325 0.53158 0.53414 0.54872 0.55319 0.56229 0.57200 0.58170 0.58519 0.59508 0.60527 0.61261 0.62378 0.62701 0.63885 0.64278 0.64735 0.65896 0.67286 0.70368 0.78740 0.90845 0.92952 0.93483 0.95078 0.95434 0.96563 0.97176 0.98144 0.98944 0.99361 1.00217 1.00688 1.01226 1.02377 1.02934 1.03768 1.04194 1.05476 1.05710 1.06052 1.07471 1.08155 1.09506 1.10410 1.12213 1.12355 1.13917 1.15085 1.17370 1.21655 1.23036 1.24651 1.24987 1.26615 1.28332 1.28675 1.29750 1.30881 1.32120 1.32778 1.33899 1.34267 1.35012 1.37246 1.37735 1.37995 1.38896 1.39945 1.40662 1.42269 1.43167 1.44026 1.45076 1.45898 1.46095 1.49293 1.49425 1.51383 1.52624 1.53249 1.53583 1.54763 1.55692 1.57701 1.58845 1.59733 1.60242 1.61637 1.62785 1.64073 1.64775 1.66654 1.67616 1.68911 1.70635 1.71902 1.74559 1.75017 1.75401 1.77429 1.79266 1.81557 1.83388 1.84391 1.86371 1.99084 2.00811 2.02134 2.02304 2.04879 2.06675 2.07613 2.11276 2.15116 2.17285 2.17535 2.19595 2.21476 2.23017 2.25642 2.26705 2.29786 2.30349 2.33039 2.34795 2.36310 2.40497 2.43567 2.43855 2.46992 2.48545 2.49879 2.52158 2.54891 2.63111 2.64564 2.66554 2.66884 2.67487 2.70344 2.70809 2.72616 2.75380 2.75824 2.80289 2.82456 2.86675 2.93157 3.03435 3.06147 3.06949 3.09394 3.10346 3.10702 3.11562 3.12426 3.13076 3.13567 3.14252 3.14816 3.15309 3.16886 3.17712 3.19237 3.20248 3.29033 3.29568 3.30130 3.30659 3.31490 3.32057 3.32861 3.33726 3.35417 3.50051 3.52533 3.66293 3.66671 3.68160 3.69640 3.70600 3.71501 3.74553 3.78400 3.80380 3.80934 3.83119 3.83343 3.84972 3.86426 3.87163 3.87700 3.88354 3.89031 3.89434 3.90199 3.90842 3.91309 3.93019 3.93786 3.95682 3.98584 4.09633 4.22849 4.23568 4.34824 4.65226 4.66572 4.95503 4.96761 4.98578 4.99125 5.00204 5.00882 5.03510 5.09474 5.19706 5.31632 5.36473 5.37121 5.37506 5.40383 5.41806 5.43739 5.48191 5.57373 5.60438 5.63457 5.64856 5.65343 5.66645 5.68844 5.69302 5.70260 5.75426 6.33096 6.35763 6.39263 6.41957 6.48560 6.49847 6.59001 6.63889 6.67781 14.55400 49.85902 49.87242 49.88636 49.89371 49.90417 49.92835 49.94103 49.94760 49.95708 66.83574 66.85572 66.86533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025199 -0.459875 -0.456086 -0.354894 0.320691 0.409111 0.297193 0.494666 0.267769 0.308865 0.374269 0.278859 0.336199 0.284467 0.406822 0.302622 0.359324 0.354397 0.452790 0.399934 0.312486 0.416506 -0.956699 -0.653645 -0.620110 -0.586835 -0.580815 -0.727203 -0.601627 -0.639605 -0.764774 -0.00000 -1.8163 -0.2486 1.7317 2.5217 -79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306 0.3994 -4.4866 4.0872 -9.5000 8.1496 -3.9306 -101.1437 -13.2503 34.5502 -22.1260 8.2894 -16.3062 32.4879 -22.8402 4.8440 -2.0825 -1971.0000 -1492.9980 -605.7651 -23.5193 120.8828 -126.2900 -53.9124 29.7874 15.3492 -505.2758 -394.2300 -379.8448 2.5123 27.6429 -7.5687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-224 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF167 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9931606 RMSD=1.320e-09 Dipole=0.4334199,-0.6096179,-0.6517974 Quadrupole=2.5293469,-0.3338152,-2.1955317,9.8857696,-1.4021736,0.0585368 PG=C01 [X(B1F3H18O9)] 0 0.5262036636 -1.3104098148 1.0925807907 0 0.6639683414 -0.1052491728 1.8427274575 0 0.7632075222 -0.9765448872 -0.280091596 0 1.4630709397 -2.2551273339 1.5007877362 0 -0.8460762666 -2.7054611338 1.5638078811 0 -2.8271934362 0.9843336699 1.2540176878 0 2.4882106685 -1.4117868721 -0.7488646548 0 -1.9219866427 2.1128863445 -0.2403915489 0 -1.6138844142 0.5942921196 3.2385933936 0 -2.9819386549 0.4565784817 -0.1956222925 0 -1.7472371074 -0.6013149762 2.2870459755 0 4.0053909277 -1.3293729346 -0.4853751254 0 1.6646537597 1.9694690199 -0.2995612242 0 1.0368130128 1.4557019897 1.0205773947 0 -1.696634354 -1.4508736489 -0.3008038208 0 -2.6704763283 -1.7252076749 -1.4939015752 0 0.4984610895 0.7300678318 -2.3492101109 0 -0.8585144174 -0.0120183067 -2.0763893272 0 -0.279746119 2.5179278671 -0.1785300607 0 -0.9178198006 1.9253053501 -1.5299987587 0 2.8160603255 1.712924061 -2.5333769548 0 2.8154183611 0.4104099403 -1.6636560295 0 -0.8462345823 -1.8046625688 1.2266089146 0 -3.0047161366 1.2789006426 0.3292665452 0 -2.2524258006 0.1377854379 2.6812051519 0 3.3340897953 -1.1492633186 -1.1507547057 0 1.0933682425 2.2406746003 0.4460289322 0 -2.1676241732 -1.030828993 -1.0572022163 0 -0.4688065685 0.7956397788 -2.459640145 0 -1.132596632 2.5644164574 -0.7515310018 0 2.2989737849 1.2229970438 -1.8862767129 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5262,-1.3104,1.0926;.664,-.1052,1.8427;.7632,-.9765,-.2801;1.4631,-2.2551,1.5008;-.8461,-2.7055,1.5638;-2.8272,.9843,1.254;2.4882,-1.4118,-.7489;-1.922,2.1129,-.2404;-1.6139,.5943,3.2386;-2.9819,.4566,-.1956;-1.7472,-.6013,2.287;4.0054,-1.3294,-.4854;1.6647,1.9695,-.2996;1.0368,1.4557,1.0206;-1.6966,-1.4509,-.3008;-2.6705,-1.7252,-1.4939;.4985,.7301,-2.3492;-.8585,-.012,-2.0764;-.2797,2.5179,-.1785;-.9178,1.9253,-1.53;2.8161,1.7129,-2.5334;2.8154,.4104,-1.6637;-.8462,-1.8047,1.2266;-3.0047,1.2789,.3293;-2.2524,.1378,2.6812;3.3341,-1.1493,-1.1508;1.0934,2.2407,.446;-2.1676,-1.0308,-1.0572;-.4688,.7956,-2.4596;-1.1326,2.5644,-.7515;2.299,1.223,-1.8863; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF167 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1111.0262893385 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) -0.0347458850 0.000000 1.426223 0.000000 1.432434 2.296816 0.000000 1.391706 2.318936 2.301329 0.000000 2.012803 3.019790 2.996483 2.353494 0.000000 4.066593 3.704319 4.369155 5.381577 4.199450 0.000000 2.692707 3.428010 1.839788 2.612101 4.259051 6.164937 0.000000 4.414681 3.993329 4.093462 5.793951 5.256348 2.079973 5.668484 0.000000 3.579558 2.761596 4.527609 4.539473 3.779260 2.358557 6.062290 3.808463 0.000000 4.133857 4.214636 4.010872 5.476246 4.201904 1.550460 5.806841 1.966941 3.699240 0.000000 2.664225 2.501482 3.610170 3.695859 2.400541 2.178930 5.273769 3.712865 1.533852 2.967704 0.000000 3.820347 4.252487 3.267779 3.356375 5.443299 7.420440 1.542094 6.858788 7.010327 7.217780 6.427217 0.000000 3.740553 3.145668 3.080906 4.596641 5.624134 4.853946 3.508990 3.589994 5.015821 4.887787 4.994043 4.049189 0.000000 2.813766 1.803195 2.771719 3.765973 4.599527 3.899645 3.668784 3.282747 3.561996 4.315988 3.685946 4.340160 1.549486 0.000000 2.627215 3.460907 2.505242 3.725090 2.402960 3.102558 4.208945 3.571389 4.088629 2.302486 2.724202 5.706305 4.795519 4.203090 0.000000 4.132882 4.987573 3.718066 5.131783 3.693091 3.862284 5.221625 4.106396 5.375219 2.557876 4.051058 6.763210 5.819831 5.494068 1.564324 0.000000 4.001280 4.277556 2.695157 4.966321 5.377950 4.909978 3.332829 3.495407 5.975281 4.101941 5.320772 4.473671 2.664054 3.488816 3.710919 4.099036 0.000000 3.694000 4.205487 2.605183 4.818453 4.528336 3.995000 3.862932 3.002845 5.402521 2.875030 4.491844 5.284347 3.667395 3.916334 2.434225 2.560765 1.570511 0.000000 4.113569 3.443419 3.648206 5.351596 5.535365 3.300544 4.840405 1.692584 4.142105 3.398720 4.238192 5.766999 2.023894 2.073526 4.215911 5.044799 2.917859 3.215194 0.000000 4.408285 4.242698 3.578946 5.685976 5.569631 3.504552 4.831915 1.645182 4.999557 2.863268 4.652050 5.993511 2.860961 3.247546 3.676419 4.049611 2.026216 2.013773 1.607734 0.000000 5.247053 5.204569 4.065064 5.818118 7.051262 6.835314 3.613279 5.278905 7.361480 6.376542 7.029642 3.855436 2.526160 3.982772 5.946294 6.557693 2.524122 4.084944 3.972072 3.872174 0.000000 3.974741 4.146006 2.837158 4.352888 5.790658 6.378188 2.065020 5.231359 6.609432 5.980519 6.119596 2.414793 2.369742 3.385437 5.067580 5.889373 2.437305 3.721099 4.028309 4.031109 1.566192 0.000000 1.464867 2.355487 2.355043 2.368752 0.961843 3.421030 3.895558 4.319320 3.223717 3.420115 1.839668 5.166726 4.783077 3.770715 1.783630 3.276484 4.584708 3.758127 4.580405 4.638607 6.318490 5.164095 0.000000 4.444612 4.203056 4.433464 5.815749 4.696696 0.986635 6.210830 1.480657 3.296556 0.975828 2.991549 7.523851 4.761861 4.104038 3.091882 3.529919 4.443839 3.472727 3.036200 2.868770 6.501119 6.212888 3.869448 0.000000 3.513087 3.044251 4.370933 4.574312 3.363101 1.756094 6.053114 3.542025 0.962712 2.984955 0.978185 7.165197 5.252004 3.913270 3.424196 4.590972 5.763962 4.959852 4.211250 4.765568 7.440597 6.680957 2.804698 2.720239 0.000000 3.597603 4.144931 2.719802 3.428458 5.221531 6.949574 0.972597 6.252737 6.840235 6.586594 6.159432 0.962193 3.638412 4.096097 5.110927 6.041877 3.606795 4.441628 5.239592 5.260754 3.220577 1.721821 4.853506 6.947439 6.895619 0.000000 3.653752 2.763785 3.314628 4.632648 5.429101 4.195479 4.088255 3.095136 4.223530 4.494757 4.419874 4.700280 0.977663 0.974416 4.687153 5.801558 3.232524 3.904749 1.533749 2.837080 3.481817 3.281173 4.553693 4.211050 4.540098 4.366031 0.000000 3.457809 4.157428 3.032593 4.606969 3.379434 3.136503 4.681559 3.257371 4.626176 1.902054 3.397823 6.206628 4.925664 4.557238 0.985093 0.962148 3.446455 1.946917 4.114587 3.244114 5.877447 5.222611 2.749669 2.820970 3.917721 5.503784 4.857624 0.000000 4.247795 4.539289 3.067398 5.359507 5.346791 4.403277 4.067362 2.961745 5.815635 3.399496 5.110469 5.332152 3.255068 3.848959 3.348874 3.483486 0.975757 0.975226 2.864521 1.530356 3.411334 3.401195 4.526859 3.800313 5.481091 4.467421 3.601587 2.861608 0.000000 4.600722 4.133393 4.044099 5.919327 5.763202 3.064400 5.377773 1.043206 4.475949 2.858685 4.430868 6.452236 2.895315 3.012632 4.079687 4.617041 2.928782 2.910049 1.028516 1.029856 4.414964 4.588958 4.804570 2.515056 4.350429 5.822550 2.548309 3.753732 2.546925 0.000000 4.293537 4.282867 3.126722 4.926285 6.101410 6.016311 2.876039 4.617071 6.478427 5.597655 6.092336 3.374756 1.864738 3.177578 5.062430 5.791485 1.923313 3.395753 3.353064 3.311787 0.962365 0.988217 5.361820 5.748120 6.538716 2.690739 2.815813 5.071252 2.858669 3.855221 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3033,-1.7409,-.0282;-.0011,-1.3336,-1.3612;-.9606,-.6375,.6062;-1.1565,-2.8405,-.03;.9416,-2.913,1.0338;3.1729,.3315,-.4258;-2.7824,-.8936,.5939;1.9633,2.0232,-.4559;2.6954,-1.4012,-1.9531;2.733,.8871,.9532;2.3195,-1.6723,-.4909;-4.0828,-1.2031,-.175;-1.3976,1.4756,-1.5929;-.4217,.3224,-1.9376;1.2442,-.6541,1.7956;1.6877,.0365,3.1273;-1.2103,2.0156,1.0091;.0402,1.4614,1.7809;.5204,2.0701,-1.3395;.5535,2.578,.1856;-3.2858,2.5664,-.3176;-3.1575,1.025,-.0713;.9466,-2.0169,.6841;3.0519,1.1722,.0761;3.0275,-1.3016,-1.055;-3.671,-.5498,.3989;-.5688,1.2763,-2.0716;1.4714,.212,2.2064;-.3447,2.2649,1.3843;1.1144,2.5874,-.6781;-2.6463,1.8495,-.2595; 0.5307940 0.4505808 0.3374703 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= 1.41D-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 Closed 1 1 1 -1012.99316063875 -1012.99316064 1 1.009882117996e+03 -4.624015623219e+03 1.490148801130e+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. PT4423.400S Thu Mar 14 12:15:52 2024 -24.65023 -24.64919 -24.64078 -19.18187 -19.15794 -19.15644 -19.14768 -19.14239 -19.14103 -19.14043 -19.13812 -19.13398 -6.86124 -1.20380 -1.16047 -1.15788 -1.09072 -1.04971 -1.04903 -1.03531 -1.03294 -1.03123 -1.02609 -1.02380 -1.01444 -0.59120 -0.58836 -0.57533 -0.57463 -0.57332 -0.55764 -0.55373 -0.55194 -0.54897 -0.54397 -0.52998 -0.50611 -0.50123 -0.46012 -0.45342 -0.44560 -0.43646 -0.42817 -0.42496 -0.42340 -0.41037 -0.40789 -0.40307 -0.39700 -0.39224 -0.38584 -0.37372 -0.36605 -0.35475 -0.35304 -0.34367 -0.34139 -0.33960 -0.33885 -0.33718 -0.32596 -0.02343 -0.00454 0.01352 0.01477 0.03193 0.06118 0.06402 0.07319 0.07747 0.08746 0.09967 0.10348 0.11379 0.12192 0.12420 0.13011 0.13417 0.13772 0.14406 0.14845 0.15742 0.15973 0.16612 0.17177 0.17334 0.17743 0.19291 0.19655 0.19854 0.20540 0.21027 0.21193 0.21733 0.22277 0.22561 0.22896 0.23390 0.23819 0.24322 0.24705 0.24862 0.25672 0.25851 0.26108 0.26907 0.27447 0.27833 0.28587 0.28952 0.29442 0.29698 0.30062 0.30480 0.30892 0.32882 0.32972 0.34108 0.35084 0.35825 0.36598 0.37736 0.38496 0.40557 0.41461 0.42299 0.43482 0.44626 0.45156 0.46999 0.47916 0.48578 0.48885 0.49950 0.50008 0.51022 0.52325 0.53158 0.53414 0.54872 0.55319 0.56229 0.57200 0.58170 0.58519 0.59508 0.60527 0.61261 0.62378 0.62701 0.63885 0.64278 0.64735 0.65896 0.67286 0.70368 0.78740 0.90845 0.92952 0.93483 0.95078 0.95434 0.96563 0.97176 0.98144 0.98944 0.99361 1.00217 1.00688 1.01226 1.02377 1.02934 1.03768 1.04194 1.05476 1.05710 1.06052 1.07471 1.08155 1.09506 1.10410 1.12213 1.12355 1.13917 1.15085 1.17370 1.21655 1.23036 1.24651 1.24987 1.26615 1.28332 1.28675 1.29750 1.30881 1.32120 1.32778 1.33899 1.34267 1.35012 1.37246 1.37735 1.37995 1.38896 1.39945 1.40662 1.42269 1.43167 1.44026 1.45076 1.45898 1.46095 1.49293 1.49425 1.51383 1.52624 1.53249 1.53583 1.54763 1.55692 1.57701 1.58845 1.59733 1.60242 1.61637 1.62785 1.64073 1.64775 1.66654 1.67616 1.68911 1.70635 1.71902 1.74559 1.75017 1.75401 1.77429 1.79266 1.81557 1.83388 1.84391 1.86371 1.99084 2.00811 2.02134 2.02304 2.04879 2.06675 2.07613 2.11276 2.15116 2.17285 2.17535 2.19595 2.21476 2.23017 2.25642 2.26705 2.29786 2.30349 2.33039 2.34795 2.36310 2.40497 2.43567 2.43855 2.46992 2.48545 2.49879 2.52158 2.54891 2.63111 2.64564 2.66554 2.66884 2.67487 2.70344 2.70809 2.72616 2.75380 2.75824 2.80289 2.82456 2.86675 2.93157 3.03435 3.06147 3.06949 3.09394 3.10346 3.10702 3.11562 3.12426 3.13076 3.13567 3.14252 3.14816 3.15309 3.16886 3.17712 3.19237 3.20248 3.29033 3.29568 3.30130 3.30659 3.31490 3.32057 3.32861 3.33726 3.35417 3.50051 3.52533 3.66293 3.66671 3.68160 3.69640 3.70600 3.71501 3.74553 3.78400 3.80380 3.80934 3.83119 3.83343 3.84972 3.86426 3.87163 3.87700 3.88354 3.89031 3.89434 3.90199 3.90842 3.91309 3.93019 3.93786 3.95682 3.98584 4.09633 4.22849 4.23568 4.34824 4.65226 4.66572 4.95503 4.96761 4.98578 4.99125 5.00204 5.00882 5.03510 5.09474 5.19706 5.31632 5.36473 5.37121 5.37506 5.40383 5.41806 5.43739 5.48191 5.57373 5.60438 5.63457 5.64856 5.65343 5.66645 5.68844 5.69302 5.70260 5.75426 6.33096 6.35763 6.39263 6.41957 6.48560 6.49847 6.59001 6.63889 6.67781 14.55400 49.85902 49.87242 49.88636 49.89371 49.90417 49.92835 49.94103 49.94760 49.95708 66.83574 66.85572 66.86533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025199 -0.459875 -0.456086 -0.354894 0.320691 0.409111 0.297193 0.494666 0.267769 0.308865 0.374269 0.278859 0.336199 0.284467 0.406822 0.302622 0.359324 0.354397 0.452790 0.399934 0.312486 0.416506 -0.956699 -0.653645 -0.620110 -0.586835 -0.580815 -0.727203 -0.601627 -0.639605 -0.764774 -0.00000 -1.8163 -0.2486 1.7317 2.5217 -79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306 0.3994 -4.4866 4.0872 -9.5000 8.1496 -3.9306 -101.1437 -13.2503 34.5502 -22.1260 8.2894 -16.3062 32.4879 -22.8402 4.8440 -2.0825 -1971.0000 -1492.9980 -605.7651 -23.5193 120.8828 -126.2900 -53.9124 29.7874 15.3492 -505.2758 -394.2300 -379.8448 2.5123 27.6429 -7.5687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-224 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF167 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9931606 RMSD=1.320e-09 Dipole=0.4334199,-0.6096179,-0.6517974 Quadrupole=2.5293469,-0.3338152,-2.1955317,9.8857696,-1.4021736,0.0585368 PG=C01 [X(B1F3H18O9)] 0 0.5262036636 -1.3104098148 1.0925807907 0 0.6639683414 -0.1052491728 1.8427274575 0 0.7632075222 -0.9765448872 -0.280091596 0 1.4630709397 -2.2551273339 1.5007877362 0 -0.8460762666 -2.7054611338 1.5638078811 0 -2.8271934362 0.9843336699 1.2540176878 0 2.4882106685 -1.4117868721 -0.7488646548 0 -1.9219866427 2.1128863445 -0.2403915489 0 -1.6138844142 0.5942921196 3.2385933936 0 -2.9819386549 0.4565784817 -0.1956222925 0 -1.7472371074 -0.6013149762 2.2870459755 0 4.0053909277 -1.3293729346 -0.4853751254 0 1.6646537597 1.9694690199 -0.2995612242 0 1.0368130128 1.4557019897 1.0205773947 0 -1.696634354 -1.4508736489 -0.3008038208 0 -2.6704763283 -1.7252076749 -1.4939015752 0 0.4984610895 0.7300678318 -2.3492101109 0 -0.8585144174 -0.0120183067 -2.0763893272 0 -0.279746119 2.5179278671 -0.1785300607 0 -0.9178198006 1.9253053501 -1.5299987587 0 2.8160603255 1.712924061 -2.5333769548 0 2.8154183611 0.4104099403 -1.6636560295 0 -0.8462345823 -1.8046625688 1.2266089146 0 -3.0047161366 1.2789006426 0.3292665452 0 -2.2524258006 0.1377854379 2.6812051519 0 3.3340897953 -1.1492633186 -1.1507547057 0 1.0933682425 2.2406746003 0.4460289322 0 -2.1676241732 -1.030828993 -1.0572022163 0 -0.4688065685 0.7956397788 -2.459640145 0 -1.132596632 2.5644164574 -0.7515310018 0 2.2989737849 1.2229970438 -1.8862767129 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5262,-1.3104,1.0926;.664,-.1052,1.8427;.7632,-.9765,-.2801;1.4631,-2.2551,1.5008;-.8461,-2.7055,1.5638;-2.8272,.9843,1.254;2.4882,-1.4118,-.7489;-1.922,2.1129,-.2404;-1.6139,.5943,3.2386;-2.9819,.4566,-.1956;-1.7472,-.6013,2.287;4.0054,-1.3294,-.4854;1.6647,1.9695,-.2996;1.0368,1.4557,1.0206;-1.6966,-1.4509,-.3008;-2.6705,-1.7252,-1.4939;.4985,.7301,-2.3492;-.8585,-.012,-2.0764;-.2797,2.5179,-.1785;-.9178,1.9253,-1.53;2.8161,1.7129,-2.5334;2.8154,.4104,-1.6637;-.8462,-1.8047,1.2266;-3.0047,1.2789,.3293;-2.2524,.1378,2.6812;3.3341,-1.1493,-1.1508;1.0934,2.2407,.446;-2.1676,-1.0308,-1.0572;-.4688,.7956,-2.4596;-1.1326,2.5644,-.7515;2.299,1.223,-1.8863; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF167 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1111.0262893385 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) -0.0347458850 0.000000 1.426223 0.000000 1.432434 2.296816 0.000000 1.391706 2.318936 2.301329 0.000000 2.012803 3.019790 2.996483 2.353494 0.000000 4.066593 3.704319 4.369155 5.381577 4.199450 0.000000 2.692707 3.428010 1.839788 2.612101 4.259051 6.164937 0.000000 4.414681 3.993329 4.093462 5.793951 5.256348 2.079973 5.668484 0.000000 3.579558 2.761596 4.527609 4.539473 3.779260 2.358557 6.062290 3.808463 0.000000 4.133857 4.214636 4.010872 5.476246 4.201904 1.550460 5.806841 1.966941 3.699240 0.000000 2.664225 2.501482 3.610170 3.695859 2.400541 2.178930 5.273769 3.712865 1.533852 2.967704 0.000000 3.820347 4.252487 3.267779 3.356375 5.443299 7.420440 1.542094 6.858788 7.010327 7.217780 6.427217 0.000000 3.740553 3.145668 3.080906 4.596641 5.624134 4.853946 3.508990 3.589994 5.015821 4.887787 4.994043 4.049189 0.000000 2.813766 1.803195 2.771719 3.765973 4.599527 3.899645 3.668784 3.282747 3.561996 4.315988 3.685946 4.340160 1.549486 0.000000 2.627215 3.460907 2.505242 3.725090 2.402960 3.102558 4.208945 3.571389 4.088629 2.302486 2.724202 5.706305 4.795519 4.203090 0.000000 4.132882 4.987573 3.718066 5.131783 3.693091 3.862284 5.221625 4.106396 5.375219 2.557876 4.051058 6.763210 5.819831 5.494068 1.564324 0.000000 4.001280 4.277556 2.695157 4.966321 5.377950 4.909978 3.332829 3.495407 5.975281 4.101941 5.320772 4.473671 2.664054 3.488816 3.710919 4.099036 0.000000 3.694000 4.205487 2.605183 4.818453 4.528336 3.995000 3.862932 3.002845 5.402521 2.875030 4.491844 5.284347 3.667395 3.916334 2.434225 2.560765 1.570511 0.000000 4.113569 3.443419 3.648206 5.351596 5.535365 3.300544 4.840405 1.692584 4.142105 3.398720 4.238192 5.766999 2.023894 2.073526 4.215911 5.044799 2.917859 3.215194 0.000000 4.408285 4.242698 3.578946 5.685976 5.569631 3.504552 4.831915 1.645182 4.999557 2.863268 4.652050 5.993511 2.860961 3.247546 3.676419 4.049611 2.026216 2.013773 1.607734 0.000000 5.247053 5.204569 4.065064 5.818118 7.051262 6.835314 3.613279 5.278905 7.361480 6.376542 7.029642 3.855436 2.526160 3.982772 5.946294 6.557693 2.524122 4.084944 3.972072 3.872174 0.000000 3.974741 4.146006 2.837158 4.352888 5.790658 6.378188 2.065020 5.231359 6.609432 5.980519 6.119596 2.414793 2.369742 3.385437 5.067580 5.889373 2.437305 3.721099 4.028309 4.031109 1.566192 0.000000 1.464867 2.355487 2.355043 2.368752 0.961843 3.421030 3.895558 4.319320 3.223717 3.420115 1.839668 5.166726 4.783077 3.770715 1.783630 3.276484 4.584708 3.758127 4.580405 4.638607 6.318490 5.164095 0.000000 4.444612 4.203056 4.433464 5.815749 4.696696 0.986635 6.210830 1.480657 3.296556 0.975828 2.991549 7.523851 4.761861 4.104038 3.091882 3.529919 4.443839 3.472727 3.036200 2.868770 6.501119 6.212888 3.869448 0.000000 3.513087 3.044251 4.370933 4.574312 3.363101 1.756094 6.053114 3.542025 0.962712 2.984955 0.978185 7.165197 5.252004 3.913270 3.424196 4.590972 5.763962 4.959852 4.211250 4.765568 7.440597 6.680957 2.804698 2.720239 0.000000 3.597603 4.144931 2.719802 3.428458 5.221531 6.949574 0.972597 6.252737 6.840235 6.586594 6.159432 0.962193 3.638412 4.096097 5.110927 6.041877 3.606795 4.441628 5.239592 5.260754 3.220577 1.721821 4.853506 6.947439 6.895619 0.000000 3.653752 2.763785 3.314628 4.632648 5.429101 4.195479 4.088255 3.095136 4.223530 4.494757 4.419874 4.700280 0.977663 0.974416 4.687153 5.801558 3.232524 3.904749 1.533749 2.837080 3.481817 3.281173 4.553693 4.211050 4.540098 4.366031 0.000000 3.457809 4.157428 3.032593 4.606969 3.379434 3.136503 4.681559 3.257371 4.626176 1.902054 3.397823 6.206628 4.925664 4.557238 0.985093 0.962148 3.446455 1.946917 4.114587 3.244114 5.877447 5.222611 2.749669 2.820970 3.917721 5.503784 4.857624 0.000000 4.247795 4.539289 3.067398 5.359507 5.346791 4.403277 4.067362 2.961745 5.815635 3.399496 5.110469 5.332152 3.255068 3.848959 3.348874 3.483486 0.975757 0.975226 2.864521 1.530356 3.411334 3.401195 4.526859 3.800313 5.481091 4.467421 3.601587 2.861608 0.000000 4.600722 4.133393 4.044099 5.919327 5.763202 3.064400 5.377773 1.043206 4.475949 2.858685 4.430868 6.452236 2.895315 3.012632 4.079687 4.617041 2.928782 2.910049 1.028516 1.029856 4.414964 4.588958 4.804570 2.515056 4.350429 5.822550 2.548309 3.753732 2.546925 0.000000 4.293537 4.282867 3.126722 4.926285 6.101410 6.016311 2.876039 4.617071 6.478427 5.597655 6.092336 3.374756 1.864738 3.177578 5.062430 5.791485 1.923313 3.395753 3.353064 3.311787 0.962365 0.988217 5.361820 5.748120 6.538716 2.690739 2.815813 5.071252 2.858669 3.855221 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3033,-1.7409,-.0282;-.0011,-1.3336,-1.3612;-.9606,-.6375,.6062;-1.1565,-2.8405,-.03;.9416,-2.913,1.0338;3.1729,.3315,-.4258;-2.7824,-.8936,.5939;1.9633,2.0232,-.4559;2.6954,-1.4012,-1.9531;2.733,.8871,.9532;2.3195,-1.6723,-.4909;-4.0828,-1.2031,-.175;-1.3976,1.4756,-1.5929;-.4217,.3224,-1.9376;1.2442,-.6541,1.7956;1.6877,.0365,3.1273;-1.2103,2.0156,1.0091;.0402,1.4614,1.7809;.5204,2.0701,-1.3395;.5535,2.578,.1856;-3.2858,2.5664,-.3176;-3.1575,1.025,-.0713;.9466,-2.0169,.6841;3.0519,1.1722,.0761;3.0275,-1.3016,-1.055;-3.671,-.5498,.3989;-.5688,1.2763,-2.0716;1.4714,.212,2.2064;-.3447,2.2649,1.3843;1.1144,2.5874,-.6781;-2.6463,1.8495,-.2595; 0.5307940 0.4505808 0.3374703 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= 4.06D-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= 734 733 733 733 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00015718464 -1013.04280365857 -0.042646473932 -1013.04302269799 -0.000219039425 -1013.04335164851 -0.000328950518 -1013.04337029872 -0.000018650208 -1013.04337166840 -0.000001369681 -1013.04337178508 -0.000000116680 -1013.04337180222 -0.000000017137 -1013.04337180220 0.000000000017 -1013.04337180 9 1.009729127781e+03 -4.624302921658e+03 1.490538878622e+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. PT3186.900S Thu Mar 14 12:22:36 2024 -24.64542 -24.64488 -24.63642 -19.18090 -19.15572 -19.15456 -19.14572 -19.14205 -19.13963 -19.13751 -19.13596 -19.13266 -6.84859 -1.19730 -1.15495 -1.15205 -1.08851 -1.04693 -1.04589 -1.03276 -1.03016 -1.02869 -1.02258 -1.02074 -1.01121 -0.58806 -0.58398 -0.57328 -0.57148 -0.56982 -0.55576 -0.55077 -0.54871 -0.54641 -0.54143 -0.52463 -0.50082 -0.49580 -0.45879 -0.45055 -0.44419 -0.43418 -0.42607 -0.42335 -0.42120 -0.40886 -0.40630 -0.40082 -0.39603 -0.38930 -0.38356 -0.37050 -0.36278 -0.35347 -0.35132 -0.34234 -0.34094 -0.33960 -0.33812 -0.33428 -0.32555 -0.02255 -0.00393 0.01410 0.01522 0.03159 0.06020 0.06354 0.07215 0.07551 0.08682 0.09913 0.10333 0.11348 0.12007 0.12269 0.12921 0.13293 0.13660 0.14277 0.14573 0.15536 0.15792 0.16521 0.16971 0.17126 0.17537 0.18950 0.19175 0.19497 0.20125 0.20741 0.20847 0.21416 0.21957 0.22043 0.22438 0.23146 0.23527 0.23972 0.24149 0.24587 0.25257 0.25493 0.25666 0.26565 0.27028 0.27235 0.27786 0.28095 0.28491 0.29381 0.29635 0.29933 0.30283 0.31299 0.32263 0.33268 0.34388 0.35113 0.36018 0.36038 0.36901 0.38470 0.39531 0.40302 0.40761 0.41309 0.41808 0.43455 0.44208 0.44800 0.45904 0.46342 0.47074 0.47650 0.48083 0.48605 0.48950 0.49744 0.50196 0.51332 0.52244 0.52392 0.53579 0.53960 0.54515 0.55742 0.56629 0.57006 0.58052 0.59145 0.59412 0.60756 0.61256 0.61716 0.62209 0.62847 0.63599 0.64343 0.66685 0.67538 0.68746 0.69493 0.70402 0.71240 0.71992 0.73016 0.75383 0.75540 0.75789 0.77982 0.78426 0.78902 0.79363 0.80419 0.81383 0.81857 0.82505 0.83086 0.84452 0.84804 0.87489 0.88349 0.89113 0.89711 0.89886 0.90565 0.91418 0.92378 0.92695 0.92926 0.93785 0.94560 0.94859 0.95102 0.95892 0.96493 0.97101 0.97634 0.98676 0.98771 1.00010 1.01087 1.01560 1.02375 1.02767 1.03665 1.04237 1.04583 1.05034 1.05390 1.06106 1.06910 1.07317 1.07751 1.09189 1.09293 1.10503 1.10560 1.11080 1.12762 1.13360 1.13860 1.14176 1.14600 1.15955 1.17130 1.17564 1.18145 1.19701 1.20379 1.20560 1.22390 1.24229 1.24370 1.24919 1.25588 1.25982 1.27427 1.28160 1.29024 1.29662 1.31259 1.31775 1.32776 1.32906 1.33458 1.34165 1.35079 1.35659 1.36441 1.36858 1.37841 1.38424 1.38895 1.40212 1.41071 1.41392 1.42701 1.43735 1.45106 1.45792 1.46325 1.47034 1.48010 1.49203 1.49397 1.50508 1.51012 1.51711 1.52648 1.52918 1.54138 1.54519 1.55893 1.56991 1.57795 1.58565 1.59594 1.60763 1.62022 1.62901 1.63665 1.64690 1.65627 1.67667 1.68899 1.70475 1.71495 1.72172 1.74372 1.76079 1.77459 1.77669 1.79050 1.81317 1.82847 1.84802 1.86010 1.86779 1.88296 1.90244 1.94423 1.95183 1.96354 1.97513 1.99225 2.00555 2.01039 2.01921 2.03897 2.06555 2.09573 2.11195 2.14323 2.15110 2.17581 2.19354 2.21437 2.23478 2.26376 2.27252 2.31219 2.33116 2.35814 2.38638 2.40083 2.44333 2.50213 2.52933 2.59993 2.64235 2.65981 2.69476 2.71571 2.72476 2.73485 2.73866 2.75811 2.76800 2.77456 2.79961 2.81140 2.81386 2.84003 2.86810 2.87678 2.90082 2.93336 2.95330 2.99059 3.02173 3.03937 3.08440 3.13906 3.14679 3.16232 3.17326 3.19500 3.20675 3.22411 3.24222 3.26070 3.26787 3.29316 3.30643 3.30885 3.33167 3.34337 3.35198 3.36260 3.36989 3.38072 3.39093 3.39592 3.41369 3.41752 3.43317 3.43446 3.44300 3.45557 3.45884 3.46807 3.47028 3.47526 3.49027 3.49451 3.49867 3.50388 3.52215 3.52961 3.54109 3.55752 3.56805 3.58286 3.58741 3.61122 3.61204 3.62870 3.75014 3.78974 3.79714 3.81003 3.81571 3.86538 3.89793 3.93144 3.93482 3.97638 3.98898 4.01314 4.02413 4.03775 4.05945 4.07082 4.09724 4.10840 4.10986 4.13266 4.14335 4.14946 4.18185 4.18554 4.20744 4.22340 4.24041 4.25527 4.28404 4.30545 4.31153 4.33643 4.34671 4.36421 4.38167 4.39719 4.40875 4.43120 4.59906 4.62775 4.63039 4.63518 4.64469 4.66631 4.67110 4.68001 4.69183 4.69565 4.70921 4.71260 4.72806 4.73852 4.74843 4.76376 4.78901 4.81516 4.83004 4.83482 4.83909 4.85918 4.86577 4.86954 4.88053 4.90189 4.91046 4.92516 4.93119 4.95961 4.97833 5.00312 5.00842 5.03062 5.05955 5.07034 5.07501 5.07672 5.09790 5.10751 5.11589 5.12874 5.14268 5.15031 5.15980 5.16882 5.17355 5.18628 5.20880 5.21402 5.23563 5.25027 5.25422 5.25517 5.26211 5.26988 5.28299 5.30208 5.31035 5.32795 5.34065 5.34772 5.35084 5.36800 5.37213 5.38447 5.38859 5.39711 5.40383 5.41024 5.42379 5.43284 5.44895 5.45130 5.46106 5.47281 5.48344 5.48924 5.53687 5.54085 5.54661 5.56090 5.56497 5.56873 5.57990 5.58770 5.59147 5.59871 5.60524 5.62373 5.63129 5.63917 5.67513 5.69086 5.71247 5.71477 5.73388 5.73724 5.75223 5.76626 5.79364 5.79762 5.81326 5.81906 5.83907 5.89950 5.90363 5.91569 5.94802 6.10733 6.43348 6.49233 6.51017 6.54562 6.60574 6.63916 6.65604 6.65899 6.66231 6.68240 6.69856 6.70536 6.71422 6.73596 6.75408 6.77320 6.84937 6.86947 6.88463 6.93104 6.93708 6.94473 6.95006 6.97514 6.98190 6.99561 7.00273 7.01221 7.02326 7.03067 7.04041 7.05609 7.07225 7.08176 7.11413 7.12501 7.14649 7.15348 7.17248 7.24909 7.35424 7.37250 7.39906 7.45391 7.46842 7.69233 8.03156 8.08578 14.34368 14.35296 14.36223 14.36343 14.37899 14.38058 14.39079 14.39507 14.39942 14.40504 14.41151 14.41442 14.42101 14.42623 14.43541 14.44032 14.44750 14.45211 14.45692 14.46510 14.46860 14.48028 14.48172 14.49612 14.50382 14.52743 14.57045 14.65193 14.65321 14.65747 14.66380 14.66971 14.67065 14.68303 14.70811 14.81334 14.87877 14.95935 15.03553 15.03816 15.03903 15.05013 15.05927 15.07493 15.08336 16.04069 19.35518 19.36005 19.36560 19.37928 19.38921 19.39766 19.43374 19.46295 19.47736 19.50167 19.51210 19.53389 19.59702 19.62614 19.65831 50.00129 50.00630 50.01784 50.02492 50.03034 50.05891 50.06491 50.08870 50.18329 66.99070 67.07364 67.08749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.175310 -0.527259 -0.392767 -0.441873 0.258060 0.426497 0.350169 0.586378 0.239172 0.314799 0.400139 0.241616 0.340223 0.275331 0.419460 0.271918 0.365469 0.358654 0.517493 0.492351 0.269779 0.443945 -0.893463 -0.722033 -0.655387 -0.630583 -0.619119 -0.696607 -0.674898 -0.786406 -0.706368 -0.00000 -1.6130 0.1234 1.6424 2.3053 -78.4018 -83.4490 -75.3577 -9.1126 7.6796 -3.7730 0.6677 -4.3795 3.7118 -9.1126 7.6796 -3.7730 -96.9503 -9.4037 32.7968 -20.5659 8.9582 -15.8177 31.7399 -21.1793 4.4230 -2.1100 -1938.2338 -1478.5205 -601.6275 -21.5553 111.7882 -121.3648 -52.4434 29.4598 14.7480 -501.9216 -393.4783 -375.5547 3.0385 26.8897 -6.8800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-224 LAMSABHI 14-Mar-2024 0 Single Point 9-agua-BF3/ CONF167 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433718 RMSD=8.988e-09 Dipole=0.3523306,-0.4657702,-0.6939381 Quadrupole=2.5198177,-0.3923482,-2.1274695,9.3705655,-1.5084081,0.0589182 PG=C01 [X(B1F3H18O9)] 0 0.5262036636 -1.3104098148 1.0925807907 0 0.6639683414 -0.1052491728 1.8427274575 0 0.7632075222 -0.9765448872 -0.280091596 0 1.4630709397 -2.2551273339 1.5007877362 0 -0.8460762666 -2.7054611338 1.5638078811 0 -2.8271934362 0.9843336699 1.2540176878 0 2.4882106685 -1.4117868721 -0.7488646548 0 -1.9219866427 2.1128863445 -0.2403915489 0 -1.6138844142 0.5942921196 3.2385933936 0 -2.9819386549 0.4565784817 -0.1956222925 0 -1.7472371074 -0.6013149762 2.2870459755 0 4.0053909277 -1.3293729346 -0.4853751254 0 1.6646537597 1.9694690199 -0.2995612242 0 1.0368130128 1.4557019897 1.0205773947 0 -1.696634354 -1.4508736489 -0.3008038208 0 -2.6704763283 -1.7252076749 -1.4939015752 0 0.4984610895 0.7300678318 -2.3492101109 0 -0.8585144174 -0.0120183067 -2.0763893272 0 -0.279746119 2.5179278671 -0.1785300607 0 -0.9178198006 1.9253053501 -1.5299987587 0 2.8160603255 1.712924061 -2.5333769548 0 2.8154183611 0.4104099403 -1.6636560295 0 -0.8462345823 -1.8046625688 1.2266089146 0 -3.0047161366 1.2789006426 0.3292665452 0 -2.2524258006 0.1377854379 2.6812051519 0 3.3340897953 -1.1492633186 -1.1507547057 0 1.0933682425 2.2406746003 0.4460289322 0 -2.1676241732 -1.030828993 -1.0572022163 0 -0.4688065685 0.7956397788 -2.459640145 0 -1.132596632 2.5644164574 -0.7515310018 0 2.2989737849 1.2229970438 -1.8862767129