Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 9-agua-BF3/ CONF235 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:.2962,-1.7698,.6586;-.275,-.7694,-.1707;1.1229,-2.6094,-.1165;1.1661,-1.052,1.5767;-.5095,-3.3816,1.5139;-1.6515,1.3115,1.4659;2.5417,-1.5792,-.6406;-1.9934,1.8107,-.3903;.3651,1.664,2.9915;-2.7416,.3725,.8609;.5652,.5052,1.9725;3.0611,-.5793,.3459;1.3763,2.3572,-.8061;.7278,2.467,.608;-2.3355,-1.8195,1.0507;-3.8258,-1.6094,1.4621;.4494,.6663,-2.6739;-.5388,-.3157,-2.0463;-.6855,2.6558,-.8889;-1.2544,1.5465,-1.8827;2.8073,1.5622,-2.6405;2.5632,.4599,-1.5529;-.7382,-2.4681,1.3349;-2.4296,1.3087,.881;.2003,1.4062,2.0812;3.1244,-.8016,-.5893;.7548,2.8868,-.2701;-3.1416,-1.2903,.8711;-.4944,.4165,-2.6813;-1.5605,2.2748,-1.2377;2.1486,1.2228,-2.0295; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6127294/Gau-114415.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6127294/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF23 #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/ CONF235 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 1 1 1 1 3 4 5 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 7 11 23 24 26 24 30 25 24 28 25 26 27 31 25 27 23 28 28 29 31 29 27 30 29 30 31 26 31 1.4194 1.4104 1.4542 1.4195 1.83 1.7155 0.9586 0.9734 0.973 1.4347 1.0588 0.9604 0.987 1.7103 0.9781 0.9633 0.9767 1.8385 1.8905 0.9736 1.7472 0.9809 0.9587 0.9763 1.9006 0.9703 1.5845 1.0161 1.5787 1.0199 0.9604 1.6836 0.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 3 25 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 13 13 13 17 17 21 1 1 1 1 1 1 3 4 7 14 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 11 26 27 31 5 15 15 8 10 10 11 14 14 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.5336 105.1724 109.3845 106.864 113.3352 112.2019 106.065 112.5929 154.03 162.2648 160.3417 112.5846 113.9528 127.0277 106.7607 105.5216 114.1981 106.7767 122.6909 109.0346 101.319 111.6556 111.1519 106.1822 106.5565 105.3146 109.4763 119.6144 107.0998 103.435 106.1706 100.7829 103.9843 108.4139 103.089 91.7618 119.5651 109.3249 120.0595 108.1673 106.9337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 4 27 23 27 29 26 24 24 4 27 23 27 29 26 8 10 11 13 15 19 20 22 8 10 11 13 15 19 20 22 30 28 25 31 28 30 30 31 30 28 25 31 28 30 30 31 1 1 10 1 6 1 4 2 1 1 10 1 6 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1847 176.497 175.1786 169.374 166.3774 169.6525 174.118 189.8551 178.1133 186.2916 165.7426 176.7739 181.5966 172.5193 175.6781 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 23 2 3 23 2 2 3 3 4 4 1 1 1 3 3 1 1 5 5 6 6 8 8 6 6 10 10 7 7 7 12 12 12 13 13 14 14 14 14 14 19 19 19 27 27 25 25 31 31 29 29 29 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 7 7 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 14 14 14 14 17 17 17 17 17 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 7 25 25 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 25 25 27 27 29 29 31 31 31 30 30 30 30 7 7 7 11 11 11 5 15 5 15 5 15 26 9 14 12 22 10 16 10 16 15 16 15 16 19 20 19 20 13 17 21 13 17 21 8 20 8 20 17 21 22 17 21 22 9 11 13 19 18 20 13 21 22 8 19 8 19 67.635 -45.8016 -169.9126 33.1007 149.4733 -85.7225 149.3473 -4.6089 26.8122 -127.1439 -94.3398 111.704 16.9554 144.0103 -80.89 29.018 -89.3688 -37.3566 -167.0587 172.3974 42.6952 -26.7769 96.2327 88.397 -148.5933 -14.302 93.626 -130.0285 -22.1006 101.6884 5.086 -127.5128 -9.0637 -105.6661 121.7352 116.1129 5.773 5.8795 -104.4604 100.5938 -135.6193 -7.624 -8.2553 115.5316 -116.4731 -149.0352 85.217 -96.9653 15.8093 -56.8702 48.7669 -35.9512 -161.9774 75.0597 -118.02 -11.2527 -12.0426 94.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1108.7672421576 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= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 39 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00050 0.00111 0.00305 0.00340 0.00401 0.00592 0.00665 0.00869 0.01051 0.01199 0.01265 0.01495 0.01623 0.01792 0.02048 0.02262 0.02370 0.02570 0.02775 0.03391 0.03449 0.03661 0.03895 0.04094 0.04386 0.04478 0.04567 0.04863 0.05028 0.05139 0.05377 0.05647 0.06107 0.06455 0.06598 0.06682 0.06970 0.07079 0.07421 0.07708 0.08144 0.08271 0.08367 0.08931 0.09238 0.09608 0.10103 0.10309 0.10791 0.11114 0.11598 0.11803 0.12205 0.12746 0.12955 0.13513 0.13840 0.14493 0.14527 0.16039 0.17937 0.19639 0.23602 0.32702 0.35472 0.37245 0.39355 0.42480 0.43888 0.45020 0.46540 0.48698 0.49430 0.49907 0.50884 0.51168 0.52335 0.52656 0.52828 0.53693 0.55384 0.55484 0.55682 0.55779 0.57744 0.58773 -6.36360003e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.68184 2.65863 2.77984 2.69435 3.88242 3.24283 1.81364 1.84247 1.83104 2.72329 1.99967 1.81911 1.87053 3.21871 1.85364 1.83166 1.84828 3.49643 3.56693 1.84359 3.34198 1.85651 1.81618 1.84546 3.59005 1.83594 2.95789 1.93087 2.96305 1.93087 1.81907 3.17482 1.88006 1.92630 1.83134 1.90439 1.85944 1.98926 1.94644 1.88451 1.96728 2.33210 2.82487 2.79334 1.96495 1.98583 2.24919 1.84568 1.84714 2.01429 1.85662 2.12489 1.90892 1.77017 1.95734 1.90947 1.85644 1.85499 1.83193 1.91234 2.11618 1.86149 1.80780 1.85359 1.78287 1.81886 1.90166 1.80072 1.59311 2.07566 1.91366 2.13703 1.86622 1.85862 3.09432 3.03802 3.11046 2.99779 2.94927 2.91386 2.97549 3.05832 3.31778 3.10580 3.26186 2.91589 3.12549 3.16507 2.99579 3.09763 1.17186 -0.80706 -2.96130 0.64005 2.68314 -1.41937 2.68455 -0.06987 0.52266 -2.23177 -1.58364 1.94513 0.33991 2.48091 -1.47792 0.35532 -1.68023 -0.68854 -2.97299 2.87957 0.59512 -0.47016 1.68618 1.52475 -2.60210 -0.29662 1.58217 -2.30995 -0.43117 2.07247 0.39427 -1.93653 0.14212 -1.53609 2.41630 2.09535 0.15621 0.17040 -1.76874 1.74437 -2.33029 -0.11672 -0.13958 2.06894 -2.00067 -2.59634 1.51073 -1.74407 0.21756 -0.97281 0.89816 -0.69424 -2.89296 1.24299 -2.09027 -0.21812 -0.23008 1.64207 0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00007 -0.00002 0.00154 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00000 0.00027 -0.00023 0.00002 -0.00032 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00009 0.00001 -0.00000 -0.00014 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00005 -0.00002 0.00016 -0.00081 0.00016 -0.00007 -0.00000 0.00006 -0.00012 0.00018 0.00000 -0.00008 0.00004 -0.00003 -0.00011 0.00005 0.00017 -0.00003 0.00002 -0.00010 0.00013 -0.00012 -0.00007 0.00004 0.00002 0.00005 -0.00001 -0.00010 0.00008 0.00001 -0.00006 -0.00004 0.00005 0.00004 -0.00001 0.00002 0.00004 0.00001 -0.00006 -0.00012 0.00019 -0.00012 0.00003 -0.00004 0.00007 0.00004 -0.00001 0.00015 0.00010 -0.00007 0.00001 -0.00031 0.00003 0.00009 0.00005 0.00026 0.00022 0.00022 -0.00041 -0.00023 -0.00040 -0.00022 -0.00040 -0.00022 -0.00062 0.00015 0.00006 0.00014 0.00007 0.00005 0.00020 0.00023 0.00037 -0.00028 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-0.00014 -0.00005 -0.00008 -0.00004 -0.00002 -0.00009 0.00000 -0.00007 0.00034 -0.00004 -0.00006 -0.00008 -0.00005 -0.00000 0.00005 0.00002 0.00005 0.00001 0.00004 -0.00006 -0.00003 0.00011 0.00024 -0.00007 0.00008 -0.00003 -0.00002 0.00000 0.00005 0.00007 -0.00011 -0.00026 -0.00002 -0.00017 0.00022 0.00019 0.00017 0.00014 -0.00018 -0.00008 -0.00006 -0.00023 -0.00013 -0.00011 -0.00009 -0.00004 -0.00005 -0.00000 -0.00015 -0.00013 -0.00018 -0.00000 0.00002 -0.00004 -0.00000 0.00027 -0.00022 -0.00028 -0.00001 -0.00010 0.00019 0.00014 0.00003 -0.00008 -0.00009 -0.00012 -0.00012 0.00011 -0.00005 -0.00004 -0.00004 0.00136 0.00015 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00031 -0.00015 0.00001 -0.00044 0.00004 -0.00000 -0.00000 -0.00003 0.00001 -0.00015 0.00005 -0.00005 0.00001 -0.00001 -0.00009 -0.00000 0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00003 0.00010 0.00011 -0.00087 0.00022 -0.00008 0.00002 0.00006 -0.00016 0.00024 -0.00000 -0.00008 0.00003 -0.00016 -0.00028 0.00001 0.00037 0.00001 0.00001 -0.00010 -0.00002 -0.00020 -0.00006 -0.00000 -0.00000 0.00014 -0.00011 -0.00007 0.00003 -0.00003 -0.00010 0.00001 -0.00009 0.00007 0.00004 0.00005 0.00008 0.00005 -0.00000 0.00002 0.00033 -0.00000 0.00002 -0.00018 0.00002 -0.00004 -0.00005 0.00012 0.00002 -0.00006 -0.00006 0.00004 -0.00001 0.00003 -0.00004 0.00021 0.00022 0.00027 -0.00039 -0.00019 -0.00038 -0.00019 -0.00045 -0.00026 -0.00051 0.00039 -0.00001 0.00022 0.00004 0.00004 0.00020 0.00028 0.00045 -0.00039 -0.00064 -0.00011 -0.00037 0.00019 0.00014 0.00005 -0.00000 0.00066 0.00083 0.00069 0.00049 0.00066 0.00052 0.00017 0.00016 0.00019 0.00018 -0.00014 -0.00010 -0.00015 -0.00010 -0.00006 -0.00012 0.00046 0.00082 -0.00088 -0.00099 0.00007 -0.00001 0.00011 0.00015 -0.00001 -0.00005 -0.00013 -0.00004 -0.00012 2.68195 2.65858 2.77980 2.69431 3.88378 3.24298 1.81364 1.84246 1.83101 2.72331 1.99966 1.81910 1.87054 3.21868 1.85361 1.83168 1.84826 3.49673 3.56679 1.84360 3.34155 1.85655 1.81617 1.84546 3.59003 1.83595 2.95774 1.93092 2.96299 1.93088 1.81906 3.17474 1.88005 1.92632 1.83129 1.90435 1.85947 1.98927 1.94647 1.88461 1.96740 2.33123 2.82509 2.79325 1.96498 1.98589 2.24904 1.84592 1.84714 2.01421 1.85665 2.12473 1.90865 1.77018 1.95771 1.90948 1.85645 1.85489 1.83192 1.91213 2.11612 1.86149 1.80780 1.85372 1.78275 1.81880 1.90169 1.80069 1.59300 2.07567 1.91357 2.13710 1.86626 1.85867 3.09439 3.03807 3.11046 2.99781 2.94960 2.91385 2.97551 3.05814 3.31780 3.10576 3.26181 2.91602 3.12551 3.16500 2.99573 3.09766 1.17185 -0.80704 -2.96133 0.64027 2.68336 -1.41910 2.68417 -0.07006 0.52227 -2.23195 -1.58409 1.94487 0.33940 2.48130 -1.47793 0.35554 -1.68018 -0.68850 -2.97279 2.87986 0.59557 -0.47055 1.68554 1.52464 -2.60247 -0.29643 1.58230 -2.30990 -0.43117 2.07313 0.39510 -1.93584 0.14260 -1.53542 2.41682 2.09552 0.15637 0.17059 -1.76856 1.74423 -2.33040 -0.11688 -0.13968 2.06888 -2.00079 -2.59588 1.51155 -1.74495 0.21657 -0.97274 0.89815 -0.69413 -2.89281 1.24298 -2.09031 -0.21825 -0.23012 1.64194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001251 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.959366e-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 1 1 1 1 3 4 5 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 7 11 23 24 26 24 30 25 24 28 25 26 27 31 25 27 23 28 28 29 31 29 27 30 29 30 31 26 31 1.4192 1.4069 1.471 1.4258 2.0545 1.716 0.9597 0.975 0.9689 1.4411 1.0582 0.9626 0.9898 1.7033 0.9809 0.9693 0.9781 1.8502 1.8875 0.9756 1.7685 0.9824 0.9611 0.9766 1.8998 0.9715 1.5652 1.0218 1.568 1.0218 0.9626 1.68 0.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 3 25 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 13 13 13 17 17 21 1 1 1 1 1 1 3 4 7 14 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 11 26 27 31 5 15 15 8 10 10 11 14 14 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.3689 104.9279 109.1135 106.5378 113.9761 111.5228 107.9745 112.7171 133.6194 161.8534 160.0465 112.5835 113.7796 128.8692 105.7498 105.8336 115.4104 106.3762 121.7472 109.3733 101.4232 112.1475 109.4048 106.3663 106.2831 104.9621 109.5689 121.248 106.6557 103.5793 106.2026 102.1507 104.2132 108.9572 103.1739 91.2782 118.9267 109.6446 122.4427 106.9265 106.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 24 4 27 23 27 29 26 24 24 4 27 23 27 29 8 10 11 13 15 19 20 22 8 10 11 13 15 19 20 30 28 25 31 28 30 30 31 30 28 25 31 28 30 30 1 1 10 1 6 1 4 2 1 1 10 1 6 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0656 178.2163 171.7604 168.9808 166.9518 170.4829 175.2288 190.0948 177.9493 186.8906 167.0684 179.0774 181.3451 171.6461 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 4 23 2 3 23 2 2 3 3 4 4 1 1 1 3 3 1 1 5 5 6 6 8 8 6 6 10 10 7 7 7 12 12 12 13 13 14 14 14 14 14 19 19 19 27 27 25 25 31 31 29 29 29 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 7 7 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 14 14 14 14 17 17 17 17 17 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 7 25 25 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 25 25 27 27 29 29 31 31 31 30 30 30 7 7 7 11 11 11 5 15 5 15 5 15 26 9 14 12 22 10 16 10 16 15 16 15 16 19 20 19 20 13 17 21 13 17 21 8 20 8 20 17 21 22 17 21 22 9 11 13 19 18 20 13 21 22 8 19 8 67.1424 -46.2414 -169.67 36.6724 153.7327 -81.3241 153.8136 -4.0032 29.946 -127.8707 -90.7357 111.4476 19.4751 142.1454 -84.6787 20.3582 -96.2698 -39.4503 -170.3395 164.9873 34.098 -26.9382 96.6109 87.3617 -149.0891 -16.9948 90.6515 -132.3504 -24.7041 118.7438 22.5898 -110.9552 8.1427 -88.0113 138.4438 120.055 8.9502 9.7633 -101.3414 99.9451 -133.516 -6.6878 -7.9973 118.5416 -114.6301 -148.7593 86.5586 -99.9281 12.4652 -55.7377 51.4606 -39.777 -165.7545 71.218 -119.7636 -12.4976 -13.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339672942 0 0 0 0 0 0 0 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:.2962,-1.7698,.6586;-.275,-.7694,-.1707;1.1229,-2.6094,-.1165;1.1661,-1.052,1.5767;-.5095,-3.3816,1.5139;-1.6515,1.3115,1.4659;2.5417,-1.5792,-.6406;-1.9934,1.8107,-.3903;.3651,1.664,2.9915;-2.7416,.3725,.8609;.5651,.5052,1.9725;3.0611,-.5793,.3459;1.3763,2.3572,-.806;.7278,2.467,.608;-2.3355,-1.8195,1.0507;-3.8258,-1.6094,1.4621;.4494,.6663,-2.6739;-.5388,-.3157,-2.0463;-.6855,2.6558,-.8889;-1.2544,1.5465,-1.8827;2.8073,1.5622,-2.6405;2.5632,.4599,-1.5529;-.7382,-2.4681,1.3349;-2.4296,1.3087,.881;.2003,1.4062,2.0812;3.1244,-.8016,-.5893;.7548,2.8869,-.2701;-3.1416,-1.2903,.8711;-.4944,.4165,-2.6813;-1.5605,2.2748,-1.2377;2.1486,1.2228,-2.0295; 0.000000 1.419351 0.000000 1.410419 2.311392 0.000000 1.454228 2.282491 2.300890 0.000000 1.994732 3.117153 2.433046 2.870318 0.000000 3.733494 2.983828 5.057109 3.679246 4.830286 0.000000 2.601302 2.968252 1.830019 2.662055 4.147417 5.511454 0.000000 4.377409 3.107755 5.415110 4.695308 5.726103 1.952266 5.667563 0.000000 4.151902 4.041188 5.338180 3.165466 5.329820 2.553168 5.333689 4.125601 0.000000 3.722680 2.907304 4.978129 4.220370 4.416163 1.560761 5.829012 2.047819 3.982386 0.000000 2.640901 2.631341 3.791556 1.715453 4.058701 2.412508 3.883275 3.719269 1.556030 3.491133 0.000000 3.026518 3.381201 2.844535 2.308559 4.686869 5.199801 1.497496 5.639307 4.393227 5.902767 3.170475 0.000000 4.510419 3.592556 5.020653 4.164668 6.470963 3.927147 4.108671 3.438899 3.990561 4.865654 3.436293 3.576172 0.000000 4.258977 3.476556 5.143001 3.676096 6.046342 2.780704 4.606588 2.971893 2.541185 4.060503 2.395163 3.846148 1.559484 0.000000 2.661136 2.615337 3.734553 3.623008 2.447228 3.231553 5.167725 3.920679 4.816066 2.237387 3.829812 5.581898 5.888081 5.287105 0.000000 4.202576 3.997442 5.289781 5.024141 3.760464 3.641244 6.705778 4.299516 5.533304 2.337683 4.900214 7.052363 6.923843 6.171002 1.560260 0.000000 4.130761 2.975249 4.209959 4.640415 5.902820 4.686993 3.681625 3.534409 5.753261 4.771135 4.650647 4.182281 2.684666 3.753802 5.273284 6.368876 0.000000 3.182350 1.947587 3.427237 4.071118 4.698470 4.027508 3.614116 3.062653 5.487774 3.711815 4.247698 4.330214 3.514293 4.048793 3.883384 4.978609 1.528004 0.000000 4.789977 3.523718 5.620414 4.822344 6.500415 2.878428 5.330262 1.635071 4.140667 3.535930 3.791646 5.101711 2.084881 2.067295 5.149062 5.794863 2.903889 3.192337 0.000000 4.456464 3.042017 5.103198 4.957661 6.031481 3.380241 5.071862 1.686213 5.137640 3.334260 4.388390 5.301848 2.955874 3.313671 4.593867 5.268705 2.074580 2.001687 1.594383 0.000000 5.319015 4.586630 5.158489 5.226122 7.259663 6.066778 3.733468 5.307700 6.139567 6.668237 5.236803 3.683624 2.458671 3.961733 7.176990 8.419509 2.522602 3.882799 4.057504 4.131844 0.000000 3.873146 3.387781 3.682091 3.745893 5.796920 5.253731 2.233933 4.892744 5.189714 5.828809 4.052461 2.221025 2.359371 3.473677 5.997601 7.361456 2.401576 3.235333 3.977056 3.982976 1.567724 0.000000 1.419490 2.316664 2.364385 2.385326 0.958575 3.890562 3.930720 4.781223 4.586497 3.508243 3.308451 4.356609 5.686698 5.199294 1.747242 3.207327 5.225467 4.013088 5.585936 5.170775 6.679671 5.273659 0.000000 4.117806 3.172882 5.382112 4.357263 5.107539 0.973397 5.947224 1.434708 3.520075 0.987045 3.287166 5.830848 4.293017 3.374215 3.134235 3.286685 4.619412 3.844856 2.826501 3.012608 6.315867 5.618937 4.163121 0.000000 3.481332 3.167071 4.669688 2.688860 4.873277 1.953633 4.669364 3.329267 0.960377 3.348489 0.978082 3.890749 3.259412 1.890515 4.230444 5.068103 4.818809 4.532897 3.341816 4.224795 5.395873 4.436836 4.055568 2.892441 0.000000 3.239317 3.425182 2.738119 2.930675 4.928009 5.612242 0.972995 5.749336 5.149244 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4.488650 0.000000 4.844390 3.911987 5.633885 4.374230 6.673781 3.329358 4.993602 2.952564 3.495361 4.469374 3.282438 4.197596 0.978065 0.975587 5.805322 6.677459 3.280905 3.892229 1.565248 2.897467 3.423086 3.289034 5.822396 3.725475 2.830957 4.421259 0.000000 3.510630 3.124212 4.620706 4.393935 3.461869 3.047926 6.141768 3.558395 5.007551 1.703270 4.225295 6.015300 6.106073 5.406660 0.982425 0.961078 5.463919 4.093719 4.989230 4.393229 7.541680 6.476341 2.739181 2.689398 4.422647 6.477162 5.849132 0.000000 4.017952 2.718438 4.292647 4.688232 5.696230 4.345606 4.180842 3.083743 5.795749 4.216775 4.674247 4.543248 3.280095 4.026406 4.722723 5.734239 0.976576 0.971536 2.868047 1.567976 3.523096 3.235509 4.937143 4.146549 4.835775 4.302731 3.661746 4.784775 0.000000 4.847988 3.503458 5.736698 5.098252 6.398733 2.852916 5.787687 1.058178 4.664146 3.084860 4.191261 5.482788 2.958554 2.929814 4.748126 5.276822 2.937937 2.918618 1.021771 1.021770 4.666585 4.496035 5.459854 2.490135 3.820807 5.619705 2.570839 4.446806 2.574929 0.000000 4.461088 3.697323 4.509383 4.311656 6.452923 5.126913 3.163966 4.517122 5.293970 5.784497 4.319222 3.106503 1.850229 3.227611 6.274331 7.534979 1.899773 3.092790 3.371594 3.421975 0.962608 0.994883 5.806010 5.431952 4.514987 2.672181 2.806176 6.594857 2.837365 3.935754 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4268,1.2867,-.0727;.6031,.2774,-.6355;1.2401,2.5054,-.7504;.9091,1.482,1.2903;3.41,1.5548,-.0798;.656,-2.1682,1.1618;-.6693,3.1588,-.3656;-.4698,-2.6997,-.3349;.2259,-.8724,3.2832;1.5705,-2.4781,-.073;.3875,.0177,2.0172;-.7545,2.5856,1.018;-2.7967,-.3778,.7305;-1.7644,-1.0012,1.7264;2.9769,-.8323,-.6214;3.8174,-2.144,-.6756;-2.0995,.0836,-1.8171;-.591,-.0865,-2.0139;-1.9666,-2.1362,.0349;-1.4148,-1.8276,-1.4362;-3.8903,1.4045,-.5736;-2.4221,1.7875,-.1763;2.7783,.8326,-.0589;.7611,-2.7802,.4101;.0097,-.8256,2.3464;-1.3201,2.9536,.3222;-2.5336,-1.2135,1.1651;2.9357,-1.7923,-.826;-1.4414,-.4903,-2.2544;-1.4423,-2.5654,-.7299;-3.0113,1.033,-.4472; 0.4970355 0.4694101 0.3384088 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= 1.51D-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 1.80458164e-01 2.62098908e-01 1.06321337e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 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 0.000078669 0.003762115 -0.001696065 -0.000962857 0.001470780 -0.002158175 0.001886578 -0.002743063 -0.001446180 0.001534909 0.000379879 0.001782613 0.000251703 -0.001085266 0.000492144 0.001727829 0.000216531 -0.000326713 0.000447033 -0.000787587 -0.001870202 -0.001353999 0.001598614 0.001408821 0.000835052 0.000206661 0.001937441 -0.001248581 -0.002684175 -0.000096969 0.000390659 -0.002147046 -0.000139312 0.000520781 0.001482667 0.002210582 0.000448244 0.000129787 -0.001559384 -0.000459512 -0.000697647 0.001568274 0.001484538 -0.001175135 -0.000070466 -0.001419995 -0.001206113 0.001488988 0.000640739 0.000217797 0.000395003 0.000560800 -0.001013072 0.000511768 0.002616209 0.000839990 0.000996381 0.000281247 0.000038110 -0.000608841 0.001765891 0.000557230 -0.001146387 0.001062690 -0.002113133 0.002042759 -0.003254635 -0.001989983 0.002345738 0.000415955 0.001250506 0.000207310 -0.002337804 0.002355240 -0.001863443 0.000309553 -0.000509571 -0.001136075 -0.001128264 0.001025000 -0.000232229 -0.000584527 0.003087467 -0.001643914 -0.001011357 0.000051428 0.001044491 -0.000559149 -0.001741208 -0.001460247 -0.002938400 0.001223194 -0.000977713 0.003762115 0.001454551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99274680214 -1012.99274744137 -0.000000639233 -1012.99274743295 0.000000008424 -1012.99274745372 -0.000000020773 -1012.99274745376 -0.000000000045 -1012.99274745379 -0.000000000026 -1012.99274745 6 1.009877266711e+03 -4.616806618634e+03 1.486638132360e+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) PT30201S Thu Mar 14 23:38:30 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 0.999942 -0.472135 -0.465426 -0.452852 0.293038 0.328244 0.300972 0.480046 0.305215 0.425048 0.299319 0.274274 0.357799 0.345213 0.404573 0.273622 0.340945 0.268871 0.415088 0.432771 0.310207 0.453464 -0.716340 -0.671607 -0.677622 -0.586901 -0.627764 -0.680507 -0.542828 -0.621068 -0.793602 -0.00000 -24.65216 -24.64748 -24.64296 -19.18098 -19.16551 -19.15635 -19.14509 -19.14156 -19.14089 -19.13591 -19.13153 -19.12108 -6.85751 -1.20224 -1.15918 -1.15683 -1.08952 -1.05413 -1.04962 -1.03394 -1.03208 -1.03057 -1.02375 -1.01700 -1.00720 -0.58743 -0.58524 -0.57794 -0.57407 -0.56894 -0.55869 -0.55289 -0.54800 -0.54701 -0.54593 -0.52654 -0.50445 -0.50012 -0.46551 -0.45289 -0.44347 -0.43852 -0.43008 -0.42407 -0.42106 -0.41005 -0.40349 -0.40251 -0.39227 -0.39112 -0.38765 -0.37505 -0.36040 -0.35707 -0.35363 -0.34090 -0.33931 -0.33795 -0.33635 -0.32916 -0.31923 -0.02203 -0.00037 0.00766 0.02164 0.04034 0.04919 0.06453 0.07273 0.07974 0.09132 0.09922 0.11002 0.11580 0.11683 0.12466 0.12847 0.13684 0.13885 0.15051 0.15264 0.15745 0.16236 0.17006 0.17658 0.18371 0.18650 0.19263 0.19498 0.19957 0.20232 0.20382 0.21005 0.21852 0.22195 0.22771 0.23446 0.23745 0.23865 0.24231 0.25100 0.25302 0.25707 0.26230 0.26586 0.27313 0.27597 0.27688 0.28490 0.28796 0.29040 0.29523 0.30694 0.31144 0.32082 0.32924 0.33140 0.33666 0.34328 0.37144 0.38093 0.38820 0.40308 0.41454 0.41669 0.42626 0.43591 0.44400 0.46218 0.46436 0.47980 0.48469 0.49126 0.49857 0.50696 0.51585 0.52598 0.53106 0.54481 0.55459 0.55526 0.56602 0.57231 0.57738 0.59127 0.59209 0.60107 0.61643 0.61727 0.62701 0.63654 0.64660 0.65164 0.66366 0.66540 0.68923 0.76560 0.91790 0.93715 0.93928 0.94913 0.95826 0.96331 0.97528 0.97922 0.98919 0.99268 0.99837 1.00834 1.01048 1.03383 1.03978 1.04489 1.05077 1.05299 1.05680 1.05845 1.06907 1.09040 1.09203 1.10513 1.10630 1.11879 1.12234 1.13075 1.17612 1.20416 1.23404 1.25127 1.26805 1.27247 1.27899 1.28536 1.29097 1.30331 1.32295 1.33047 1.33352 1.34975 1.35771 1.37114 1.37344 1.38567 1.39737 1.40453 1.40831 1.41272 1.42798 1.44389 1.45030 1.46472 1.47130 1.48531 1.49593 1.50659 1.51203 1.52363 1.53990 1.54342 1.55811 1.56765 1.57105 1.58749 1.60053 1.60805 1.62586 1.62893 1.64581 1.65742 1.67649 1.68241 1.69385 1.71435 1.72763 1.74238 1.76608 1.79218 1.80353 1.81559 1.81873 1.85130 1.85361 1.94008 2.00970 2.01591 2.03060 2.05252 2.07625 2.10539 2.13574 2.15806 2.17474 2.18593 2.19865 2.20599 2.23223 2.23887 2.25677 2.28000 2.31624 2.32701 2.36118 2.37426 2.39754 2.40831 2.45103 2.47466 2.48876 2.51968 2.53597 2.60826 2.61259 2.64190 2.65937 2.67482 2.69738 2.71303 2.72499 2.72688 2.74527 2.74816 2.82668 2.84277 2.85476 2.92286 3.05351 3.05990 3.06786 3.09148 3.10562 3.11624 3.12108 3.12576 3.12966 3.14100 3.14746 3.14811 3.15347 3.15744 3.17568 3.20685 3.22640 3.28139 3.29197 3.30018 3.30239 3.31110 3.32249 3.32806 3.33822 3.35157 3.50523 3.52404 3.64864 3.65871 3.68291 3.69639 3.72143 3.73622 3.74921 3.78363 3.80292 3.80586 3.82038 3.83834 3.84602 3.85797 3.87360 3.87880 3.88404 3.88941 3.89242 3.90360 3.91909 3.93022 3.93337 3.93607 3.94762 3.96983 4.09462 4.20573 4.22177 4.35855 4.64305 4.69918 4.96250 4.97601 4.99101 4.99267 4.99875 5.00308 5.01486 5.04971 5.20449 5.30996 5.35435 5.36750 5.40444 5.41501 5.42419 5.45008 5.48204 5.56716 5.58122 5.63707 5.64010 5.64884 5.65128 5.67138 5.67813 5.73541 5.77241 6.32768 6.39729 6.43603 6.45655 6.50203 6.51723 6.55042 6.63038 6.67968 14.56096 49.87584 49.87996 49.88431 49.89156 49.90298 49.91652 49.93199 49.94933 49.95973 66.83817 66.85641 66.86790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.995282 -0.462437 -0.457844 -0.466756 0.292251 0.333008 0.291043 0.467340 0.306248 0.429334 0.301592 0.292748 0.363423 0.345124 0.400408 0.274012 0.337090 0.272455 0.410492 0.435340 0.310096 0.455053 -0.720366 -0.680163 -0.677630 -0.588067 -0.625947 -0.673840 -0.547795 -0.614035 -0.797459 -0.00000 1.73535209e-01 3.24965677e-01 1.03527780e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4411 0.8260 2.6314 2.7931 -64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673 14.0335 -13.1269 -0.9066 -7.9499 3.9813 -3.4673 34.7790 16.2509 58.4127 17.3704 20.3327 -18.1780 7.6656 1.3028 -5.9620 4.0431 -1269.1718 -1805.8596 -634.6798 -156.2944 50.7244 -2.7188 -12.3106 0.1632 -48.9786 -507.3261 -462.4968 -396.6787 -2.0090 17.0504 -20.6311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9927475 5.043E-9 1.227E-5 -1.4040368,-4.0913855,5.4954223,8.115418,-7.5310535,-2.3644494 C01 [X(B1F3H18O9)] 0.5359105 0.0839259 0.9556536 0.000045181 -0.000054899 -0.000016957 -0.000019482 0.000023050 -0.000019888 -0.000017918 0.000028410 0.000016457 0.000010195 -0.000004380 0.000009762 -0.000005452 -0.000001198 -0.000003366 -0.000002247 -0.000001241 0.000003586 0.000015029 -0.000003640 0.000007391 -0.000001212 -0.000003144 -0.000000357 0.000005184 0.000003666 0.000001410 0.000001001 -0.000004332 0.000001625 0.000001216 0.000009564 -0.000004306 0.000007803 -0.000001298 -0.000007070 -0.000002043 -0.000001865 0.000008404 -0.000001612 -0.000024904 -0.000017521 0.000012235 -0.000007879 0.000007428 0.000001475 -0.000005681 0.000007344 0.000003620 -0.000008520 -0.000001304 -0.000002555 -0.000004976 0.000014207 0.000013100 0.000000768 0.000010749 -0.000002860 -0.000001437 0.000006762 0.000000168 -0.000001999 -0.000001234 0.000002552 0.000020108 -0.000004856 -0.000009324 0.000007990 0.000008677 0.000004141 0.000001815 -0.000004156 -0.000013404 0.000002285 0.000010013 -0.000025283 -0.000003200 -0.000004899 0.000000389 0.000019335 -0.000000926 -0.000008476 0.000010985 -0.000011388 0.000000889 0.000014894 -0.000015320 -0.000012401 -0.000000701 0.000002318 0.000000090 -0.000007576 -0.000002586 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:.2902,-1.8109,.6192;-.2957,-.8449,-.2396;1.1084,-2.6878,-.1163;1.1844,-1.0429,1.4993;-.4906,-3.3478,1.6357;-1.6225,1.307,1.4406;2.7148,-1.6169,-.8189;-2.0092,1.828,-.395;.3664,1.6381,2.9569;-2.7603,.3843,.8827;.5429,.4924,1.9189;2.7922,-.6714,.3432;1.3661,2.4347,-.8198;.7088,2.4879,.5984;-2.3541,-1.8038,1.0679;-3.8308,-1.6063,1.5265;.4836,.6825,-2.6474;-.4739,-.3328,-2.0185;-.6853,2.6627,-.8902;-1.2361,1.5221,-1.8697;2.8619,1.598,-2.5904;2.572,.504,-1.5045;-.7391,-2.4629,1.3596;-2.4246,1.3155,.8863;.1806,1.3953,2.0441;3.1202,-.7748,-.563;.7268,2.931,-.2705;-3.1653,-1.2697,.9204;-.4535,.4077,-2.6471;-1.5567,2.265,-1.2459;2.1736,1.2659,-2.0051; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 9-agua-BF3/ CONF235 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:.2902,-1.8109,.6192;-.2957,-.8449,-.2396;1.1084,-2.6878,-.1163;1.1844,-1.0429,1.4993;-.4906,-3.3478,1.6357;-1.6225,1.307,1.4406;2.7148,-1.6169,-.8189;-2.0092,1.828,-.395;.3664,1.6381,2.9569;-2.7603,.3843,.8827;.5429,.4924,1.9189;2.7922,-.6714,.3432;1.3661,2.4347,-.8198;.7088,2.4879,.5984;-2.3541,-1.8038,1.0679;-3.8308,-1.6063,1.5265;.4836,.6825,-2.6474;-.4739,-.3328,-2.0185;-.6853,2.6627,-.8902;-1.2361,1.5221,-1.8697;2.8619,1.598,-2.5904;2.572,.504,-1.5045;-.7391,-2.4629,1.3596;-2.4246,1.3155,.8863;.1806,1.3953,2.0441;3.1202,-.7748,-.563;.7268,2.931,-.2705;-3.1653,-1.2697,.9204;-.4535,.4077,-2.6471;-1.5567,2.265,-1.2459;2.1736,1.2659,-2.0051; Optimization 9-agua-BF3/ CONF235 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/CONF235/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 1 1 1 1 3 4 5 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 7 11 23 24 26 24 30 25 24 28 25 26 27 31 25 27 23 28 28 29 31 29 27 30 29 30 31 26 31 1.4192 1.4069 1.471 1.4258 2.0545 1.716 0.9597 0.975 0.9689 1.4411 1.0582 0.9626 0.9898 1.7033 0.9809 0.9693 0.9781 1.8502 1.8875 0.9756 1.7685 0.9824 0.9611 0.9766 1.8998 0.9715 1.5652 1.0218 1.568 1.0218 0.9626 1.68 0.9949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 3 25 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 13 13 13 17 17 21 1 1 1 1 1 1 3 4 7 14 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 11 26 27 31 5 15 15 8 10 10 11 14 14 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.3689 104.9279 109.1135 106.5378 113.9761 111.5228 107.9745 112.7171 133.6194 161.8534 160.0465 112.5835 113.7796 128.8692 105.7498 105.8336 115.4104 106.3762 121.7472 109.3733 101.4232 112.1475 109.4048 106.3663 106.2831 104.9621 109.5689 121.248 106.6557 103.5793 106.2026 102.1507 104.2132 108.9572 103.1739 91.2782 118.9267 109.6446 122.4427 106.9265 106.4909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 4 27 23 27 29 26 24 24 4 27 23 27 29 26 8 10 11 13 15 19 20 22 8 10 11 13 15 19 20 22 30 28 25 31 28 30 30 31 30 28 25 31 28 30 30 31 1 1 10 1 6 1 4 2 1 1 10 1 6 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.2912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0656 178.2163 171.7604 168.9808 166.9518 170.4829 175.2288 190.0948 177.9493 186.8906 167.0684 179.0774 181.3451 171.6461 177.481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 23 2 3 23 2 2 3 3 4 4 1 1 1 3 3 1 1 5 5 6 6 8 8 6 6 10 10 7 7 7 12 12 12 13 13 14 14 14 14 14 19 19 19 27 27 25 25 31 31 29 29 29 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 7 7 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 14 14 14 14 17 17 17 17 17 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 7 25 25 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 25 25 27 27 29 29 31 31 31 30 30 30 30 7 7 7 11 11 11 5 15 5 15 5 15 26 9 14 12 22 10 16 10 16 15 16 15 16 19 20 19 20 13 17 21 13 17 21 8 20 8 20 17 21 22 17 21 22 9 11 13 19 18 20 13 21 22 8 19 8 19 67.1424 -46.2414 -169.67 36.6724 153.7327 -81.3241 153.8136 -4.0032 29.946 -127.8707 -90.7357 111.4476 19.4751 142.1454 -84.6787 20.3582 -96.2698 -39.4503 -170.3395 164.9873 34.098 -26.9382 96.6109 87.3617 -149.0891 -16.9948 90.6515 -132.3504 -24.7041 118.7438 22.5898 -110.9552 8.1427 -88.0113 138.4438 120.055 8.9502 9.7633 -101.3414 99.9451 -133.516 -6.6878 -7.9973 118.5416 -114.6301 -148.7593 86.5586 -99.9281 12.4652 -55.7377 51.4606 -39.777 -165.7545 71.218 -119.7636 -12.4976 -13.1826 94.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00044 0.00051 0.00059 0.00122 0.00187 0.00215 0.00283 0.00337 0.00392 0.00431 0.00489 0.00609 0.00639 0.00713 0.00793 0.00906 0.00945 0.00999 0.01070 0.01113 0.01171 0.01335 0.01413 0.01442 0.01484 0.01642 0.01687 0.01759 0.01796 0.01899 0.02014 0.02127 0.02236 0.02320 0.02489 0.02611 0.02663 0.02741 0.03070 0.03205 0.03365 0.03488 0.03740 0.03919 0.04117 0.04312 0.04930 0.05427 0.05882 0.06070 0.06373 0.06614 0.06853 0.07243 0.07479 0.08303 0.08501 0.08736 0.10223 0.10670 0.12558 0.13922 0.17772 0.20994 0.21434 0.28449 0.28942 0.31365 0.34360 0.36021 0.40016 0.42496 0.43785 0.45539 0.46485 0.47293 0.47484 0.47531 0.48597 0.50003 0.50773 0.51219 0.53818 0.53902 0.54335 0.54738 Angle between quadratic step and forces= 76.95 degrees. 1 2 3 0.00063777 0.00000183 0.00000000 0.00000210 0.00000052 0.00000052 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.68184 2.65863 2.77984 2.69435 3.88242 3.24283 1.81364 1.84247 1.83104 2.72329 1.99967 1.81911 1.87053 3.21871 1.85364 1.83166 1.84828 3.49643 3.56693 1.84359 3.34198 1.85651 1.81618 1.84546 3.59005 1.83594 2.95789 1.93087 2.96305 1.93087 1.81907 3.17482 1.88006 1.92630 1.83134 1.90439 1.85944 1.98926 1.94644 1.88451 1.96728 2.33210 2.82487 2.79334 1.96495 1.98583 2.24919 1.84568 1.84714 2.01429 1.85662 2.12489 1.90892 1.77017 1.95734 1.90947 1.85644 1.85499 1.83193 1.91234 2.11618 1.86149 1.80780 1.85359 1.78287 1.81886 1.90166 1.80072 1.59311 2.07566 1.91366 2.13703 1.86622 1.85862 3.09432 3.03802 3.11046 2.99779 2.94927 2.91386 2.97549 3.05832 3.31778 3.10580 3.26186 2.91589 3.12549 3.16507 2.99579 3.09763 1.17186 -0.80706 -2.96130 0.64005 2.68314 -1.41937 2.68455 -0.06987 0.52266 -2.23177 -1.58364 1.94513 0.33991 2.48091 -1.47792 0.35532 -1.68023 -0.68854 -2.97299 2.87957 0.59512 -0.47016 1.68618 1.52475 -2.60210 -0.29662 1.58217 -2.30995 -0.43117 2.07247 0.39427 -1.93653 0.14212 -1.53609 2.41630 2.09535 0.15621 0.17040 -1.76874 1.74437 -2.33029 -0.11672 -0.13958 2.06894 -2.00067 -2.59634 1.51073 -1.74407 0.21756 -0.97281 0.89816 -0.69424 -2.89296 1.24299 -2.09027 -0.21812 -0.23008 1.64207 0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00025 -0.00003 0.00010 0.00147 0.00064 0.00000 -0.00002 -0.00005 -0.00010 0.00002 0.00000 0.00003 -0.00019 -0.00003 -0.00001 -0.00001 0.00030 -0.00056 0.00003 -0.00056 0.00007 0.00002 -0.00002 0.00030 0.00004 -0.00033 0.00009 0.00030 -0.00006 -0.00000 0.00035 -0.00008 0.00004 -0.00009 -0.00007 0.00013 0.00005 -0.00007 0.00013 -0.00042 -0.00100 0.00095 -0.00029 -0.00005 0.00009 -0.00115 0.00007 -0.00001 -0.00002 0.00005 -0.00063 -0.00086 0.00009 0.00072 0.00032 -0.00001 0.00007 -0.00062 -0.00043 -0.00044 -0.00011 -0.00004 0.00030 -0.00038 0.00012 -0.00001 -0.00009 -0.00008 0.00035 -0.00058 0.00023 -0.00004 0.00001 0.00001 -0.00001 -0.00009 -0.00012 0.00043 0.00013 -0.00015 -0.00035 -0.00014 -0.00007 0.00049 0.00015 0.00020 0.00013 0.00002 -0.00003 -0.00004 -0.00002 -0.00006 0.00043 0.00049 0.00059 -0.00198 0.00074 -0.00201 0.00070 -0.00217 0.00055 -0.00152 0.00140 -0.00009 0.00112 0.00038 -0.00057 0.00036 0.00248 0.00341 -0.00019 -0.00116 -0.00013 -0.00110 0.00065 0.00064 0.00062 0.00061 0.00083 0.00121 0.00092 0.00025 0.00063 0.00034 0.00059 0.00057 0.00077 0.00075 -0.00109 -0.00070 -0.00100 -0.00041 -0.00002 -0.00032 0.00466 0.00597 -0.00532 -0.00551 -0.00007 -0.00040 0.00089 0.00040 0.00024 -0.00070 -0.00063 -0.00079 -0.00072 0.00024 -0.00025 -0.00003 0.00010 0.00147 0.00063 0.00000 -0.00002 -0.00005 -0.00010 0.00001 0.00000 0.00003 -0.00019 -0.00003 -0.00001 -0.00001 0.00030 -0.00056 0.00003 -0.00056 0.00007 0.00002 -0.00002 0.00030 0.00004 -0.00033 0.00009 0.00030 -0.00006 -0.00000 0.00035 -0.00008 0.00004 -0.00009 -0.00007 0.00013 0.00005 -0.00007 0.00013 -0.00042 -0.00101 0.00095 -0.00029 -0.00005 0.00009 -0.00115 0.00007 -0.00001 -0.00002 0.00005 -0.00063 -0.00085 0.00009 0.00072 0.00032 -0.00000 0.00007 -0.00062 -0.00043 -0.00044 -0.00011 -0.00004 0.00030 -0.00038 0.00012 -0.00001 -0.00009 -0.00008 0.00035 -0.00058 0.00023 -0.00004 0.00001 0.00001 -0.00001 -0.00009 -0.00012 0.00043 0.00013 -0.00015 -0.00035 -0.00014 -0.00007 0.00049 0.00015 0.00020 0.00013 0.00002 -0.00003 -0.00004 -0.00002 -0.00006 0.00043 0.00049 0.00059 -0.00198 0.00074 -0.00201 0.00070 -0.00217 0.00055 -0.00152 0.00140 -0.00009 0.00112 0.00038 -0.00057 0.00036 0.00248 0.00341 -0.00019 -0.00116 -0.00013 -0.00110 0.00065 0.00064 0.00062 0.00061 0.00083 0.00121 0.00092 0.00025 0.00063 0.00034 0.00059 0.00057 0.00077 0.00075 -0.00109 -0.00070 -0.00100 -0.00041 -0.00002 -0.00032 0.00466 0.00597 -0.00532 -0.00551 -0.00007 -0.00040 0.00089 0.00040 0.00024 -0.00070 -0.00063 -0.00079 -0.00072 2.68209 2.65838 2.77982 2.69444 3.88389 3.24346 1.81364 1.84246 1.83099 2.72319 1.99968 1.81911 1.87057 3.21852 1.85361 1.83166 1.84826 3.49672 3.56637 1.84362 3.34143 1.85659 1.81619 1.84545 3.59035 1.83598 2.95756 1.93096 2.96334 1.93081 1.81906 3.17518 1.87998 1.92634 1.83125 1.90432 1.85957 1.98930 1.94637 1.88464 1.96686 2.33109 2.82582 2.79305 1.96490 1.98592 2.24804 1.84575 1.84713 2.01428 1.85667 2.12426 1.90807 1.77026 1.95807 1.90980 1.85644 1.85506 1.83131 1.91191 2.11574 1.86138 1.80776 1.85389 1.78249 1.81899 1.90166 1.80064 1.59302 2.07601 1.91308 2.13725 1.86618 1.85863 3.09432 3.03801 3.11037 2.99766 2.94970 2.91399 2.97533 3.05797 3.31764 3.10573 3.26234 2.91604 3.12569 3.16520 2.99581 3.09760 1.17182 -0.80709 -2.96136 0.64048 2.68363 -1.41878 2.68258 -0.06913 0.52064 -2.23106 -1.58580 1.94568 0.33838 2.48231 -1.47801 0.35643 -1.67985 -0.68911 -2.97263 2.88205 0.59854 -0.47035 1.68502 1.52462 -2.60319 -0.29596 1.58281 -2.30933 -0.43056 2.07330 0.39547 -1.93562 0.14236 -1.53546 2.41664 2.09594 0.15678 0.17117 -1.76799 1.74328 -2.33100 -0.11773 -0.13999 2.06893 -2.00099 -2.59168 1.51670 -1.74939 0.21205 -0.97288 0.89776 -0.69335 -2.89256 1.24323 -2.09097 -0.21876 -0.23087 1.64134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003153 0.000638 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.085279e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1107.3324496933 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) -0.0339775836 0.000000 1.419171 0.000000 1.406887 2.320188 0.000000 1.471030 2.292061 2.306830 0.000000 2.001241 3.133572 2.462079 2.852504 0.000000 3.748935 3.035415 5.083329 3.661183 4.794411 0.000000 2.825630 3.161426 2.054486 2.836431 4.392660 5.697910 0.000000 4.422384 3.178734 5.494522 4.693542 5.763552 1.946835 5.861973 0.000000 4.167326 4.101332 5.358061 3.159409 5.228759 2.522804 5.510567 4.112677 0.000000 3.767535 2.974008 5.040164 4.240042 4.432545 1.567497 6.072630 2.068998 3.956058 0.000000 2.656763 2.674067 3.817788 1.716031 3.986938 2.362533 4.081836 3.694754 1.556045 3.463647 0.000000 2.763137 3.147239 2.666914 2.014903 4.428447 4.960666 1.500119 5.463088 4.248529 5.677713 2.982724 0.000000 4.610177 3.722083 5.177056 4.183930 6.550912 3.913137 4.270209 3.455557 3.987099 4.912178 3.456981 3.610308 0.000000 4.319223 3.580329 5.240110 3.674862 6.047341 2.745715 4.783514 2.968141 2.530134 4.067024 2.398611 3.793001 1.564008 0.000000 2.682146 2.620334 3.764712 3.645001 2.485752 3.217294 5.411898 3.930509 4.776627 2.233209 3.793356 5.319086 5.947124 5.293464 0.000000 4.224727 4.024445 5.316487 5.046851 3.768550 3.656656 6.953152 4.336460 5.494433 2.350137 4.867063 6.792623 6.988768 6.183232 1.558870 0.000000 4.114025 2.955971 4.261004 4.545690 5.961307 4.640806 3.689043 3.549567 5.686367 4.803462 4.570658 4.013289 2.681287 3.720977 5.295070 6.424527 0.000000 3.118648 1.859697 3.415861 3.953331 4.737435 3.996677 3.640797 3.108400 5.417092 3.762846 4.149460 4.044696 3.532936 4.025368 3.901925 5.045618 1.530722 0.000000 4.821172 3.588658 5.696057 4.789322 6.522642 2.854655 5.466349 1.641555 4.117761 3.555272 3.756370 4.973024 2.065212 2.047015 5.154528 5.827491 2.894012 3.207975 0.000000 4.430935 3.023925 5.127818 4.877316 6.046433 3.339723 5.154280 1.692999 5.086985 3.345689 4.310338 5.092687 2.950671 3.287447 4.576160 5.296619 2.065622 2.010898 1.601220 0.000000 5.341939 4.633011 5.250210 5.149242 7.318526 6.036875 3.673665 5.347939 6.082927 6.719003 5.189842 3.709609 2.464328 3.949262 7.222386 8.485872 2.549084 3.896488 4.075184 4.161551 0.000000 3.882745 3.412228 3.775866 3.652596 5.837563 5.187705 2.233558 4.896038 5.104414 5.843511 3.979601 2.200931 2.377144 3.439435 6.017482 7.391694 2.387360 3.200268 3.955692 3.958676 1.568473 0.000000 1.425787 2.317763 2.375381 2.394938 0.959739 3.872804 4.170272 4.806569 4.537806 3.524082 3.269568 4.088202 5.759191 5.214049 1.768502 3.212507 5.238769 4.002393 5.597913 5.153202 6.712790 5.288623 0.000000 4.149212 3.235246 5.432662 4.354613 5.103756 0.974996 6.157872 1.441102 3.490114 0.989843 3.248076 5.608724 4.304909 3.357912 3.125372 3.305197 4.620048 3.867799 2.827724 3.008457 6.333581 5.598227 4.164230 0.000000 3.510282 3.234227 4.711660 2.692450 4.807737 1.903486 4.867414 3.306263 0.962631 3.319602 0.980903 3.739625 3.269183 1.887540 4.196633 5.036750 4.754989 4.463094 3.311567 4.164262 5.358125 4.371023 4.024887 2.851988 0.000000 3.237292 3.431927 2.811825 2.841208 4.949001 5.553566 0.968942 5.754474 5.078967 6.165598 3.795838 0.969274 3.666679 4.220141 5.804066 7.305822 3.663401 3.902732 5.138711 5.095168 3.131740 1.680045 4.630420 6.100406 4.488650 0.000000 4.844390 3.911987 5.633885 4.374230 6.673781 3.329358 4.993602 2.952564 3.495361 4.469374 3.282438 4.197596 0.978065 0.975587 5.805322 6.677459 3.280905 3.892229 1.565248 2.897467 3.423086 3.289034 5.822396 3.725475 2.830957 4.421259 0.000000 3.510630 3.124212 4.620706 4.393935 3.461869 3.047926 6.141768 3.558395 5.007551 1.703270 4.225295 6.015300 6.106073 5.406660 0.982425 0.961078 5.463919 4.093719 4.989230 4.393229 7.541680 6.476341 2.739181 2.689398 4.422647 6.477162 5.849132 0.000000 4.017952 2.718438 4.292647 4.688232 5.696230 4.345606 4.180842 3.083743 5.795749 4.216775 4.674247 4.543248 3.280095 4.026406 4.722723 5.734239 0.976576 0.971536 2.868047 1.567976 3.523096 3.235509 4.937143 4.146549 4.835775 4.302731 3.661746 4.784775 0.000000 4.847988 3.503458 5.736698 5.098252 6.398733 2.852916 5.787687 1.058178 4.664146 3.084860 4.191261 5.482788 2.958554 2.929814 4.748126 5.276822 2.937937 2.918618 1.021771 1.021770 4.666585 4.496035 5.459854 2.490135 3.820807 5.619705 2.570839 4.446806 2.574929 0.000000 4.461088 3.697323 4.509383 4.311656 6.452923 5.126913 3.163966 4.517122 5.293970 5.784497 4.319222 3.106503 1.850229 3.227611 6.274331 7.534979 1.899773 3.092790 3.371594 3.421975 0.962608 0.994883 5.806010 5.431952 4.514987 2.672181 2.806176 6.594857 2.837365 3.935754 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4268,1.2867,-.0727;.6031,.2774,-.6355;1.2401,2.5054,-.7504;.9091,1.482,1.2903;3.41,1.5548,-.0798;.656,-2.1682,1.1618;-.6693,3.1588,-.3656;-.4698,-2.6997,-.3349;.2259,-.8724,3.2832;1.5705,-2.4781,-.073;.3875,.0177,2.0172;-.7545,2.5856,1.018;-2.7967,-.3778,.7305;-1.7644,-1.0012,1.7264;2.9769,-.8323,-.6214;3.8174,-2.144,-.6756;-2.0995,.0836,-1.8171;-.591,-.0865,-2.0139;-1.9666,-2.1362,.0349;-1.4148,-1.8276,-1.4362;-3.8903,1.4045,-.5736;-2.4221,1.7875,-.1763;2.7783,.8326,-.0589;.7611,-2.7802,.4101;.0097,-.8256,2.3464;-1.3201,2.9536,.3222;-2.5336,-1.2135,1.1651;2.9357,-1.7923,-.826;-1.4414,-.4903,-2.2544;-1.4423,-2.5654,-.7299;-3.0113,1.033,-.4472; 0.4970355 0.4694101 0.3384088 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= 1.51D-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 -1012.99274745383 -1012.99274745 1 1.009877272183e+03 -4.616806628665e+03 1.486638136918e+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 82.72% 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= 4.47D+01 1.14D+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= 2.94D+00 1.67D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-02 1.67D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-04 1.09D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.00D-07 4.13D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D-10 1.00D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.72D-13 4.29D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.79D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.877 -2.046 93.815 0.081 -0.240 86.283 113.932 -0.729 109.806 1.010 -0.456 106.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9550.100S Thu Mar 14 23:58:29 2024 -24.65216 -24.64748 -24.64296 -19.18098 -19.16551 -19.15635 -19.14509 -19.14156 -19.14089 -19.13591 -19.13153 -19.12108 -6.85751 -1.20224 -1.15918 -1.15683 -1.08952 -1.05413 -1.04962 -1.03394 -1.03208 -1.03057 -1.02375 -1.01700 -1.00720 -0.58743 -0.58524 -0.57794 -0.57407 -0.56894 -0.55869 -0.55289 -0.54800 -0.54702 -0.54593 -0.52654 -0.50445 -0.50012 -0.46551 -0.45289 -0.44347 -0.43852 -0.43008 -0.42407 -0.42106 -0.41005 -0.40349 -0.40251 -0.39227 -0.39112 -0.38765 -0.37505 -0.36040 -0.35707 -0.35363 -0.34090 -0.33931 -0.33795 -0.33635 -0.32916 -0.31923 -0.02203 -0.00037 0.00766 0.02164 0.04034 0.04919 0.06453 0.07273 0.07974 0.09132 0.09922 0.11002 0.11580 0.11683 0.12466 0.12847 0.13684 0.13885 0.15051 0.15264 0.15745 0.16236 0.17006 0.17658 0.18371 0.18650 0.19263 0.19498 0.19957 0.20232 0.20382 0.21005 0.21852 0.22195 0.22771 0.23446 0.23745 0.23865 0.24231 0.25100 0.25302 0.25707 0.26230 0.26586 0.27313 0.27597 0.27688 0.28490 0.28796 0.29040 0.29523 0.30694 0.31144 0.32082 0.32924 0.33140 0.33666 0.34328 0.37144 0.38093 0.38820 0.40308 0.41454 0.41669 0.42626 0.43591 0.44400 0.46218 0.46436 0.47980 0.48469 0.49126 0.49857 0.50696 0.51585 0.52598 0.53106 0.54481 0.55459 0.55526 0.56602 0.57231 0.57738 0.59127 0.59209 0.60107 0.61643 0.61727 0.62701 0.63654 0.64660 0.65164 0.66366 0.66540 0.68923 0.76560 0.91790 0.93715 0.93928 0.94913 0.95826 0.96331 0.97528 0.97922 0.98919 0.99268 0.99837 1.00834 1.01048 1.03383 1.03978 1.04489 1.05077 1.05299 1.05680 1.05845 1.06907 1.09040 1.09203 1.10513 1.10630 1.11879 1.12234 1.13075 1.17612 1.20416 1.23404 1.25127 1.26805 1.27247 1.27899 1.28536 1.29097 1.30331 1.32295 1.33047 1.33352 1.34975 1.35771 1.37114 1.37344 1.38567 1.39737 1.40453 1.40831 1.41272 1.42798 1.44389 1.45030 1.46472 1.47130 1.48531 1.49593 1.50659 1.51203 1.52363 1.53990 1.54342 1.55811 1.56765 1.57105 1.58749 1.60053 1.60805 1.62586 1.62893 1.64581 1.65742 1.67649 1.68241 1.69385 1.71435 1.72763 1.74238 1.76608 1.79218 1.80353 1.81559 1.81873 1.85130 1.85361 1.94008 2.00970 2.01591 2.03060 2.05252 2.07625 2.10539 2.13574 2.15806 2.17474 2.18593 2.19865 2.20599 2.23223 2.23887 2.25677 2.28000 2.31624 2.32701 2.36118 2.37426 2.39754 2.40831 2.45103 2.47466 2.48876 2.51968 2.53597 2.60826 2.61259 2.64190 2.65937 2.67482 2.69738 2.71303 2.72499 2.72688 2.74527 2.74816 2.82668 2.84277 2.85476 2.92286 3.05351 3.05990 3.06786 3.09148 3.10562 3.11624 3.12108 3.12576 3.12966 3.14100 3.14746 3.14811 3.15347 3.15744 3.17568 3.20685 3.22640 3.28139 3.29197 3.30018 3.30239 3.31110 3.32249 3.32806 3.33822 3.35157 3.50523 3.52404 3.64864 3.65871 3.68291 3.69639 3.72143 3.73622 3.74921 3.78363 3.80292 3.80586 3.82037 3.83834 3.84602 3.85797 3.87360 3.87880 3.88404 3.88941 3.89242 3.90360 3.91909 3.93022 3.93337 3.93607 3.94762 3.96983 4.09462 4.20573 4.22177 4.35855 4.64305 4.69918 4.96250 4.97601 4.99101 4.99267 4.99875 5.00308 5.01486 5.04971 5.20449 5.30996 5.35435 5.36750 5.40444 5.41501 5.42419 5.45008 5.48204 5.56716 5.58122 5.63707 5.64010 5.64884 5.65128 5.67138 5.67813 5.73541 5.77241 6.32768 6.39729 6.43603 6.45655 6.50203 6.51723 6.55042 6.63038 6.67968 14.56096 49.87584 49.87996 49.88431 49.89156 49.90298 49.91652 49.93199 49.94933 49.95973 66.83817 66.85641 66.86790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.995282 -0.462437 -0.457844 -0.466756 0.292251 0.333008 0.291043 0.467340 0.306248 0.429334 0.301592 0.292748 0.363423 0.345124 0.400408 0.274012 0.337090 0.272455 0.410492 0.435340 0.310096 0.455053 -0.720366 -0.680163 -0.677630 -0.588067 -0.625947 -0.673840 -0.547795 -0.614035 -0.797459 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.995282 -0.462437 -0.457844 -0.466756 -0.428115 0.082179 -0.069789 -0.004276 0.082600 0.000581 0.061750 0.699136 -0.032311 -0.00000 1.73535372e-01 3.24965473e-01 1.03527760e+00 9.88773413e+01 -2.04622819e+00 9.38152226e+01 8.11632296e-02 -2.40195839e-01 8.62833340e+01 -4.3423 -0.0012 -0.0006 -0.0003 0.9865 2.6402 32.4860 41.0581 48.4708 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 32.4769 41.0510 48.4697 58.1601 72.5195 75.6555 78.6692 92.0158 98.8510 103.1445 118.6183 148.4598 157.6789 164.0397 172.3784 177.8308 197.6755 207.3082 220.9167 232.4019 239.8841 251.8172 267.9383 305.1138 308.1685 335.9904 340.1785 345.3370 354.8504 378.3454 409.7469 415.2529 436.6033 455.2810 464.5481 491.9051 502.6700 520.0625 532.6840 595.0589 645.0950 661.8305 689.3762 696.4495 708.3127 733.5367 759.7701 797.3251 811.5384 829.8471 883.6790 896.1352 914.4598 961.4378 1016.3417 1018.3646 1064.6305 1140.6803 1173.0112 1433.9930 1644.4137 1656.6379 1658.7881 1687.9034 1698.2020 1712.3063 1723.7550 1795.1112 1860.4910 2204.3324 2714.4289 2917.0094 3236.9405 3338.1617 3486.2399 3518.5580 3556.9416 3604.6990 3622.1579 3653.8337 3724.4760 3748.3568 3789.3884 3869.7004 3873.0736 3889.6087 3899.7800 5.8873 7.0840 9.8507 6.8616 6.7545 6.9792 6.1958 6.1267 5.6838 5.8610 6.2569 3.5704 4.8629 2.2150 4.5844 4.9163 3.0638 4.6251 3.0339 1.8169 1.9529 3.3305 1.8880 4.8950 5.6923 1.2379 5.2372 6.3189 1.1379 2.4739 1.3472 5.5443 1.0712 1.2927 1.1353 7.2160 4.9748 3.1450 1.2221 1.0415 1.0685 1.0719 1.0527 1.0598 1.0921 7.4357 1.1102 1.0968 1.0753 1.0780 1.4454 1.4325 2.0861 1.6754 1.0596 1.0517 1.0416 8.7710 2.1379 1.1018 1.0788 1.0767 1.0769 1.0740 1.0740 1.0695 1.0665 1.0331 1.0545 1.1099 1.1031 1.0371 1.0669 1.0670 1.0616 1.0621 1.0542 1.0633 1.0665 1.0712 1.0689 1.0471 1.0790 1.0660 1.0680 1.0677 1.0660 0.0037 0.0070 0.0136 0.0137 0.0209 0.0235 0.0226 0.0306 0.0327 0.0367 0.0519 0.0464 0.0712 0.0351 0.0803 0.0916 0.0705 0.1171 0.0872 0.0578 0.0662 0.1244 0.0799 0.2685 0.3185 0.0823 0.3571 0.4440 0.0844 0.2086 0.1333 0.5633 0.1203 0.1579 0.1444 1.0288 0.7406 0.5012 0.2043 0.2173 0.2620 0.2766 0.2947 0.3029 0.3228 2.3573 0.3776 0.4108 0.4173 0.4374 0.6650 0.6778 1.0278 0.9125 0.6449 0.6426 0.6956 6.7240 1.7332 1.3349 1.7188 1.7410 1.7459 1.8029 1.8248 1.8476 1.8671 1.9615 2.1506 3.1776 4.7887 5.1995 6.5863 7.0056 7.6022 7.7475 7.8583 8.1405 8.2443 8.4262 8.7365 8.6684 9.1290 9.4055 9.4391 9.5173 9.5515 2.6902 0.1309 0.8384 2.2652 2.2658 0.6761 1.6103 3.1801 1.6211 1.0228 2.3099 10.0094 4.1251 22.3224 2.6686 11.8745 15.9419 25.6574 16.1136 22.5259 53.8046 39.6702 184.0873 14.3524 32.3072 65.4901 13.4775 57.8538 39.0108 7.1599 25.4601 46.2967 32.9401 84.2847 9.0322 2.0090 19.9969 11.7742 75.5365 8.3906 63.0363 75.4953 202.6329 47.7485 295.7808 52.0227 101.0270 118.9933 54.1097 43.2919 347.2509 67.8232 207.0382 174.3377 196.4600 133.0222 3.0330 469.3845 344.0882 418.4812 92.8293 90.8717 76.3991 76.6574 30.2964 24.6266 50.2462 63.3432 200.7039 2643.1828 1447.3762 1058.8927 986.3720 895.9357 485.2418 937.5242 359.7189 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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/ CONF235 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 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4268,1.2867,-.0727;.6031,.2774,-.6355;1.2401,2.5054,-.7504;.9091,1.482,1.2903;3.41,1.5548,-.0798;.656,-2.1682,1.1618;-.6693,3.1588,-.3656;-.4698,-2.6997,-.3349;.2259,-.8724,3.2832;1.5705,-2.4781,-.073;.3875,.0177,2.0172;-.7545,2.5856,1.018;-2.7967,-.3778,.7305;-1.7644,-1.0012,1.7264;2.9769,-.8323,-.6214;3.8174,-2.144,-.6756;-2.0995,.0836,-1.8171;-.591,-.0865,-2.0139;-1.9666,-2.1362,.0349;-1.4148,-1.8276,-1.4362;-3.8903,1.4045,-.5736;-2.4221,1.7875,-.1763;2.7783,.8326,-.0589;.7611,-2.7802,.4101;.0097,-.8256,2.3464;-1.3201,2.9536,.3222;-2.5336,-1.2135,1.1651;2.9357,-1.7923,-.826;-1.4414,-.4903,-2.2544;-1.4423,-2.5654,-.7299;-3.0113,1.033,-.4472; 0.4970355 0.4694101 0.3384088 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= 1.51D-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 -1012.99274745379 -1012.99274745 1 1.009877264738e+03 -4.616806628665e+03 1.486638144364e+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. PT89.200S Thu Mar 14 23:58:41 2024 -24.65216 -24.64748 -24.64296 -19.18098 -19.16551 -19.15635 -19.14509 -19.14156 -19.14089 -19.13591 -19.13153 -19.12108 -6.85751 -1.20224 -1.15918 -1.15683 -1.08952 -1.05413 -1.04962 -1.03394 -1.03208 -1.03057 -1.02375 -1.01700 -1.00720 -0.58743 -0.58524 -0.57794 -0.57407 -0.56894 -0.55869 -0.55289 -0.54800 -0.54701 -0.54593 -0.52654 -0.50445 -0.50012 -0.46551 -0.45289 -0.44347 -0.43852 -0.43008 -0.42407 -0.42106 -0.41005 -0.40349 -0.40251 -0.39227 -0.39112 -0.38765 -0.37505 -0.36040 -0.35707 -0.35363 -0.34090 -0.33931 -0.33795 -0.33635 -0.32916 -0.31923 -0.02203 -0.00037 0.00766 0.02164 0.04034 0.04919 0.06453 0.07273 0.07974 0.09132 0.09922 0.11002 0.11580 0.11683 0.12466 0.12847 0.13684 0.13885 0.15051 0.15264 0.15745 0.16236 0.17006 0.17658 0.18371 0.18650 0.19263 0.19498 0.19957 0.20232 0.20382 0.21005 0.21852 0.22195 0.22771 0.23446 0.23745 0.23865 0.24231 0.25100 0.25302 0.25707 0.26230 0.26586 0.27313 0.27597 0.27688 0.28490 0.28796 0.29040 0.29523 0.30694 0.31144 0.32082 0.32924 0.33140 0.33666 0.34328 0.37144 0.38093 0.38820 0.40308 0.41454 0.41669 0.42626 0.43591 0.44400 0.46218 0.46436 0.47980 0.48469 0.49126 0.49857 0.50696 0.51585 0.52598 0.53106 0.54481 0.55459 0.55526 0.56602 0.57231 0.57738 0.59127 0.59209 0.60107 0.61643 0.61727 0.62701 0.63654 0.64660 0.65164 0.66366 0.66540 0.68923 0.76560 0.91790 0.93715 0.93928 0.94913 0.95826 0.96331 0.97528 0.97922 0.98919 0.99268 0.99837 1.00834 1.01048 1.03383 1.03978 1.04489 1.05077 1.05299 1.05680 1.05845 1.06907 1.09040 1.09203 1.10513 1.10630 1.11879 1.12234 1.13075 1.17612 1.20416 1.23404 1.25127 1.26805 1.27247 1.27899 1.28536 1.29097 1.30331 1.32295 1.33047 1.33352 1.34975 1.35771 1.37114 1.37344 1.38567 1.39737 1.40453 1.40831 1.41272 1.42798 1.44389 1.45030 1.46472 1.47130 1.48531 1.49593 1.50659 1.51203 1.52363 1.53990 1.54342 1.55811 1.56765 1.57105 1.58749 1.60053 1.60805 1.62586 1.62893 1.64581 1.65742 1.67649 1.68241 1.69385 1.71435 1.72763 1.74238 1.76608 1.79218 1.80353 1.81559 1.81873 1.85130 1.85361 1.94008 2.00970 2.01591 2.03060 2.05252 2.07625 2.10539 2.13574 2.15806 2.17474 2.18593 2.19865 2.20599 2.23223 2.23887 2.25677 2.28000 2.31624 2.32701 2.36118 2.37426 2.39754 2.40831 2.45103 2.47466 2.48876 2.51968 2.53597 2.60826 2.61259 2.64190 2.65937 2.67482 2.69738 2.71303 2.72499 2.72688 2.74527 2.74816 2.82668 2.84277 2.85476 2.92286 3.05351 3.05990 3.06786 3.09148 3.10562 3.11624 3.12108 3.12576 3.12966 3.14100 3.14746 3.14811 3.15347 3.15744 3.17568 3.20685 3.22640 3.28139 3.29197 3.30018 3.30239 3.31110 3.32249 3.32806 3.33822 3.35157 3.50523 3.52404 3.64864 3.65871 3.68291 3.69639 3.72143 3.73622 3.74921 3.78363 3.80292 3.80586 3.82038 3.83834 3.84602 3.85797 3.87360 3.87880 3.88404 3.88941 3.89242 3.90360 3.91909 3.93022 3.93337 3.93607 3.94762 3.96983 4.09462 4.20573 4.22177 4.35855 4.64305 4.69918 4.96250 4.97601 4.99101 4.99267 4.99875 5.00308 5.01486 5.04971 5.20449 5.30996 5.35435 5.36750 5.40443 5.41501 5.42419 5.45008 5.48204 5.56716 5.58122 5.63707 5.64010 5.64884 5.65128 5.67138 5.67813 5.73541 5.77241 6.32768 6.39729 6.43603 6.45655 6.50203 6.51723 6.55042 6.63038 6.67968 14.56096 49.87584 49.87996 49.88431 49.89156 49.90298 49.91652 49.93199 49.94933 49.95973 66.83817 66.85641 66.86790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.995282 -0.462437 -0.457844 -0.466756 0.292251 0.333008 0.291043 0.467340 0.306248 0.429334 0.301592 0.292748 0.363423 0.345124 0.400408 0.274012 0.337090 0.272455 0.410492 0.435340 0.310096 0.455053 -0.720366 -0.680163 -0.677630 -0.588067 -0.625947 -0.673840 -0.547795 -0.614035 -0.797459 -0.00000 0.4411 0.8260 2.6314 2.7931 -64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673 14.0335 -13.1269 -0.9066 -7.9499 3.9813 -3.4673 34.7790 16.2509 58.4127 17.3704 20.3327 -18.1780 7.6656 1.3028 -5.9620 4.0431 -1269.1717 -1805.8596 -634.6798 -156.2944 50.7244 -2.7188 -12.3106 0.1632 -48.9786 -507.3261 -462.4968 -396.6787 -2.0090 17.0504 -20.6311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF235 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9927475 RMSD=2.139e-09 Dipole=0.5359105,0.0839258,0.9556534 Quadrupole=-1.4040376,-4.0913844,5.4954221,8.1154178,-7.5310554,-2.3644487 PG=C01 [X(B1F3H18O9)] 0 0.2902204326 -1.8109213698 0.6191970816 0 -0.2956976864 -0.844863853 -0.2395692433 0 1.1084394701 -2.6878150048 -0.1162666088 0 1.1843913126 -1.0429285232 1.4992960923 0 -0.4906174986 -3.3478215989 1.6356588529 0 -1.6225258128 1.3069712937 1.4405722508 0 2.7147922144 -1.6168712769 -0.8188507412 0 -2.0091843633 1.8279929023 -0.3949649832 0 0.3663665865 1.6381471683 2.9568743656 0 -2.7603116822 0.3843336382 0.8826931842 0 0.5429290981 0.4923887108 1.9189249249 0 2.7922458208 -0.6713517031 0.3431947573 0 1.3660590195 2.4347458692 -0.8197652163 0 0.7088104577 2.4879206931 0.5984436978 0 -2.3541142545 -1.8037976404 1.0679162505 0 -3.8308447345 -1.6062860197 1.5265368561 0 0.483580705 0.6825135631 -2.6473911183 0 -0.4738576342 -0.3328188027 -2.0184848227 0 -0.6853196084 2.6627447781 -0.890216748 0 -1.2360654396 1.522073406 -1.8697344473 0 2.8618995313 1.5980384096 -2.5904408453 0 2.5719965379 0.5040366485 -1.5045195887 0 -0.7391446498 -2.4628696096 1.3596291792 0 -2.4245819148 1.3154957306 0.886271064 0 0.1805873217 1.3952783419 2.044099074 0 3.120237034 -0.7748449845 -0.5630079522 0 0.7267808469 2.9310099146 -0.270532251 0 -3.1653331157 -1.2696514071 0.9203658683 0 -0.45352199 0.4076704747 -2.6470900611 0 -1.5567266954 2.2650233084 -1.2458629329 0 2.1736236913 1.2659359425 -2.0051209395 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:.2902,-1.8109,.6192;-.2957,-.8449,-.2396;1.1084,-2.6878,-.1163;1.1844,-1.0429,1.4993;-.4906,-3.3478,1.6357;-1.6225,1.307,1.4406;2.7148,-1.6169,-.8189;-2.0092,1.828,-.395;.3664,1.6381,2.9569;-2.7603,.3843,.8827;.5429,.4924,1.9189;2.7922,-.6714,.3432;1.3661,2.4347,-.8198;.7088,2.4879,.5984;-2.3541,-1.8038,1.0679;-3.8308,-1.6063,1.5265;.4836,.6825,-2.6474;-.4739,-.3328,-2.0185;-.6853,2.6627,-.8902;-1.2361,1.5221,-1.8697;2.8619,1.598,-2.5904;2.572,.504,-1.5045;-.7391,-2.4629,1.3596;-2.4246,1.3155,.8863;.1806,1.3953,2.0441;3.1202,-.7748,-.563;.7268,2.931,-.2705;-3.1653,-1.2697,.9204;-.4535,.4077,-2.6471;-1.5567,2.265,-1.2459;2.1736,1.2659,-2.0051; 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/ CONF235 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 1107.3324496933 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) -0.0339775836 0.000000 1.419171 0.000000 1.406887 2.320188 0.000000 1.471030 2.292061 2.306830 0.000000 2.001241 3.133572 2.462079 2.852504 0.000000 3.748935 3.035415 5.083329 3.661183 4.794411 0.000000 2.825630 3.161426 2.054486 2.836431 4.392660 5.697910 0.000000 4.422384 3.178734 5.494522 4.693542 5.763552 1.946835 5.861973 0.000000 4.167326 4.101332 5.358061 3.159409 5.228759 2.522804 5.510567 4.112677 0.000000 3.767535 2.974008 5.040164 4.240042 4.432545 1.567497 6.072630 2.068998 3.956058 0.000000 2.656763 2.674067 3.817788 1.716031 3.986938 2.362533 4.081836 3.694754 1.556045 3.463647 0.000000 2.763137 3.147239 2.666914 2.014903 4.428447 4.960666 1.500119 5.463088 4.248529 5.677713 2.982724 0.000000 4.610177 3.722083 5.177056 4.183930 6.550912 3.913137 4.270209 3.455557 3.987099 4.912178 3.456981 3.610308 0.000000 4.319223 3.580329 5.240110 3.674862 6.047341 2.745715 4.783514 2.968141 2.530134 4.067024 2.398611 3.793001 1.564008 0.000000 2.682146 2.620334 3.764712 3.645001 2.485752 3.217294 5.411898 3.930509 4.776627 2.233209 3.793356 5.319086 5.947124 5.293464 0.000000 4.224727 4.024445 5.316487 5.046851 3.768550 3.656656 6.953152 4.336460 5.494433 2.350137 4.867063 6.792623 6.988768 6.183232 1.558870 0.000000 4.114025 2.955971 4.261004 4.545690 5.961307 4.640806 3.689043 3.549567 5.686367 4.803462 4.570658 4.013289 2.681287 3.720977 5.295070 6.424527 0.000000 3.118648 1.859697 3.415861 3.953331 4.737435 3.996677 3.640797 3.108400 5.417092 3.762846 4.149460 4.044696 3.532936 4.025368 3.901925 5.045618 1.530722 0.000000 4.821172 3.588658 5.696057 4.789322 6.522642 2.854655 5.466349 1.641555 4.117761 3.555272 3.756370 4.973024 2.065212 2.047015 5.154528 5.827491 2.894012 3.207975 0.000000 4.430935 3.023925 5.127818 4.877316 6.046433 3.339723 5.154280 1.692999 5.086985 3.345689 4.310338 5.092687 2.950671 3.287447 4.576160 5.296619 2.065622 2.010898 1.601220 0.000000 5.341939 4.633011 5.250210 5.149242 7.318526 6.036875 3.673665 5.347939 6.082927 6.719003 5.189842 3.709609 2.464328 3.949262 7.222386 8.485872 2.549084 3.896488 4.075184 4.161551 0.000000 3.882745 3.412228 3.775866 3.652596 5.837563 5.187705 2.233558 4.896038 5.104414 5.843511 3.979601 2.200931 2.377144 3.439435 6.017482 7.391694 2.387360 3.200268 3.955692 3.958676 1.568473 0.000000 1.425787 2.317763 2.375381 2.394938 0.959739 3.872804 4.170272 4.806569 4.537806 3.524082 3.269568 4.088202 5.759191 5.214049 1.768502 3.212507 5.238769 4.002393 5.597913 5.153202 6.712790 5.288623 0.000000 4.149212 3.235246 5.432662 4.354613 5.103756 0.974996 6.157872 1.441102 3.490114 0.989843 3.248076 5.608724 4.304909 3.357912 3.125372 3.305197 4.620048 3.867799 2.827724 3.008457 6.333581 5.598227 4.164230 0.000000 3.510282 3.234227 4.711660 2.692450 4.807737 1.903486 4.867414 3.306263 0.962631 3.319602 0.980903 3.739625 3.269183 1.887540 4.196633 5.036750 4.754989 4.463094 3.311567 4.164262 5.358125 4.371023 4.024887 2.851988 0.000000 3.237292 3.431927 2.811825 2.841208 4.949001 5.553566 0.968942 5.754474 5.078967 6.165598 3.795838 0.969274 3.666679 4.220141 5.804066 7.305822 3.663401 3.902732 5.138711 5.095168 3.131740 1.680045 4.630420 6.100406 4.488650 0.000000 4.844390 3.911987 5.633885 4.374230 6.673781 3.329358 4.993602 2.952564 3.495361 4.469374 3.282438 4.197596 0.978065 0.975587 5.805322 6.677459 3.280905 3.892229 1.565248 2.897467 3.423086 3.289034 5.822396 3.725475 2.830957 4.421259 0.000000 3.510630 3.124212 4.620706 4.393935 3.461869 3.047926 6.141768 3.558395 5.007551 1.703270 4.225295 6.015300 6.106073 5.406660 0.982425 0.961078 5.463919 4.093719 4.989230 4.393229 7.541680 6.476341 2.739181 2.689398 4.422647 6.477162 5.849132 0.000000 4.017952 2.718438 4.292647 4.688232 5.696230 4.345606 4.180842 3.083743 5.795749 4.216775 4.674247 4.543248 3.280095 4.026406 4.722723 5.734239 0.976576 0.971536 2.868047 1.567976 3.523096 3.235509 4.937143 4.146549 4.835775 4.302731 3.661746 4.784775 0.000000 4.847988 3.503458 5.736698 5.098252 6.398733 2.852916 5.787687 1.058178 4.664146 3.084860 4.191261 5.482788 2.958554 2.929814 4.748126 5.276822 2.937937 2.918618 1.021771 1.021770 4.666585 4.496035 5.459854 2.490135 3.820807 5.619705 2.570839 4.446806 2.574929 0.000000 4.461088 3.697323 4.509383 4.311656 6.452923 5.126913 3.163966 4.517122 5.293970 5.784497 4.319222 3.106503 1.850229 3.227611 6.274331 7.534979 1.899773 3.092790 3.371594 3.421975 0.962608 0.994883 5.806010 5.431952 4.514987 2.672181 2.806176 6.594857 2.837365 3.935754 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4268,1.2867,-.0727;.6031,.2774,-.6355;1.2401,2.5054,-.7504;.9091,1.482,1.2903;3.41,1.5548,-.0798;.656,-2.1682,1.1618;-.6693,3.1588,-.3656;-.4698,-2.6997,-.3349;.2259,-.8724,3.2832;1.5705,-2.4781,-.073;.3875,.0177,2.0172;-.7545,2.5856,1.018;-2.7967,-.3778,.7305;-1.7644,-1.0012,1.7264;2.9769,-.8323,-.6214;3.8174,-2.144,-.6756;-2.0995,.0836,-1.8171;-.591,-.0865,-2.0139;-1.9666,-2.1362,.0349;-1.4148,-1.8276,-1.4362;-3.8903,1.4045,-.5736;-2.4221,1.7875,-.1763;2.7783,.8326,-.0589;.7611,-2.7802,.4101;.0097,-.8256,2.3464;-1.3201,2.9536,.3222;-2.5336,-1.2135,1.1651;2.9357,-1.7923,-.826;-1.4414,-.4903,-2.2544;-1.4423,-2.5654,-.7299;-3.0113,1.033,-.4472; 0.4970355 0.4694101 0.3384088 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= 1.51D-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 -1012.99274745379 -1012.99274745 1 1.009877264738e+03 -4.616806628665e+03 1.486638144364e+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. PT4650.600S Fri Mar 15 00:09:45 2024 -24.65216 -24.64748 -24.64296 -19.18098 -19.16551 -19.15635 -19.14509 -19.14156 -19.14089 -19.13591 -19.13153 -19.12108 -6.85751 -1.20224 -1.15918 -1.15683 -1.08952 -1.05413 -1.04962 -1.03394 -1.03208 -1.03057 -1.02375 -1.01700 -1.00720 -0.58743 -0.58524 -0.57794 -0.57407 -0.56894 -0.55869 -0.55289 -0.54800 -0.54701 -0.54593 -0.52654 -0.50445 -0.50012 -0.46551 -0.45289 -0.44347 -0.43852 -0.43008 -0.42407 -0.42106 -0.41005 -0.40349 -0.40251 -0.39227 -0.39112 -0.38765 -0.37505 -0.36040 -0.35707 -0.35363 -0.34090 -0.33931 -0.33795 -0.33635 -0.32916 -0.31923 -0.02203 -0.00037 0.00766 0.02164 0.04034 0.04919 0.06453 0.07273 0.07974 0.09132 0.09922 0.11002 0.11580 0.11683 0.12466 0.12847 0.13684 0.13885 0.15051 0.15264 0.15745 0.16236 0.17006 0.17658 0.18371 0.18650 0.19263 0.19498 0.19957 0.20232 0.20382 0.21005 0.21852 0.22195 0.22771 0.23446 0.23745 0.23865 0.24231 0.25100 0.25302 0.25707 0.26230 0.26586 0.27313 0.27597 0.27688 0.28490 0.28796 0.29040 0.29523 0.30694 0.31144 0.32082 0.32924 0.33140 0.33666 0.34328 0.37144 0.38093 0.38820 0.40308 0.41454 0.41669 0.42626 0.43591 0.44400 0.46218 0.46436 0.47980 0.48469 0.49126 0.49857 0.50696 0.51585 0.52598 0.53106 0.54481 0.55459 0.55526 0.56602 0.57231 0.57738 0.59127 0.59209 0.60107 0.61643 0.61727 0.62701 0.63654 0.64660 0.65164 0.66366 0.66540 0.68923 0.76560 0.91790 0.93715 0.93928 0.94913 0.95826 0.96331 0.97528 0.97922 0.98919 0.99268 0.99837 1.00834 1.01048 1.03383 1.03978 1.04489 1.05077 1.05299 1.05680 1.05845 1.06907 1.09040 1.09203 1.10513 1.10630 1.11879 1.12234 1.13075 1.17612 1.20416 1.23404 1.25127 1.26805 1.27247 1.27899 1.28536 1.29097 1.30331 1.32295 1.33047 1.33352 1.34975 1.35771 1.37114 1.37344 1.38567 1.39737 1.40453 1.40831 1.41272 1.42798 1.44389 1.45030 1.46472 1.47130 1.48531 1.49593 1.50659 1.51203 1.52363 1.53990 1.54342 1.55811 1.56765 1.57105 1.58749 1.60053 1.60805 1.62586 1.62893 1.64581 1.65742 1.67649 1.68241 1.69385 1.71435 1.72763 1.74238 1.76608 1.79218 1.80353 1.81559 1.81873 1.85130 1.85361 1.94008 2.00970 2.01591 2.03060 2.05252 2.07625 2.10539 2.13574 2.15806 2.17474 2.18593 2.19865 2.20599 2.23223 2.23887 2.25677 2.28000 2.31624 2.32701 2.36118 2.37426 2.39754 2.40831 2.45103 2.47466 2.48876 2.51968 2.53597 2.60826 2.61259 2.64190 2.65937 2.67482 2.69738 2.71303 2.72499 2.72688 2.74527 2.74816 2.82668 2.84277 2.85476 2.92286 3.05351 3.05990 3.06786 3.09148 3.10562 3.11624 3.12108 3.12576 3.12966 3.14100 3.14746 3.14811 3.15347 3.15744 3.17568 3.20685 3.22640 3.28139 3.29197 3.30018 3.30239 3.31110 3.32249 3.32806 3.33822 3.35157 3.50523 3.52404 3.64864 3.65871 3.68291 3.69639 3.72143 3.73622 3.74921 3.78363 3.80292 3.80586 3.82038 3.83834 3.84602 3.85797 3.87360 3.87880 3.88404 3.88941 3.89242 3.90360 3.91909 3.93022 3.93337 3.93607 3.94762 3.96983 4.09462 4.20573 4.22177 4.35855 4.64305 4.69918 4.96250 4.97601 4.99101 4.99267 4.99875 5.00308 5.01486 5.04971 5.20449 5.30996 5.35435 5.36750 5.40443 5.41501 5.42419 5.45008 5.48204 5.56716 5.58122 5.63707 5.64010 5.64884 5.65128 5.67138 5.67813 5.73541 5.77241 6.32768 6.39729 6.43603 6.45655 6.50203 6.51723 6.55042 6.63038 6.67968 14.56096 49.87584 49.87996 49.88431 49.89156 49.90298 49.91652 49.93199 49.94933 49.95973 66.83817 66.85641 66.86790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.995282 -0.462437 -0.457844 -0.466756 0.292251 0.333008 0.291043 0.467340 0.306248 0.429334 0.301592 0.292748 0.363423 0.345124 0.400408 0.274012 0.337090 0.272455 0.410492 0.435340 0.310096 0.455053 -0.720366 -0.680163 -0.677630 -0.588067 -0.625947 -0.673840 -0.547795 -0.614035 -0.797459 -0.00000 0.4411 0.8260 2.6314 2.7931 -64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673 14.0335 -13.1269 -0.9066 -7.9499 3.9813 -3.4673 34.7790 16.2509 58.4127 17.3704 20.3327 -18.1780 7.6656 1.3028 -5.9620 4.0431 -1269.1717 -1805.8596 -634.6798 -156.2944 50.7244 -2.7188 -12.3106 0.1632 -48.9786 -507.3261 -462.4968 -396.6787 -2.0090 17.0504 -20.6311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF235 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9927475 RMSD=2.139e-09 Dipole=0.5359105,0.0839258,0.9556534 Quadrupole=-1.4040376,-4.0913844,5.4954221,8.1154178,-7.5310554,-2.3644487 PG=C01 [X(B1F3H18O9)] 0 0.2902204326 -1.8109213698 0.6191970816 0 -0.2956976864 -0.844863853 -0.2395692433 0 1.1084394701 -2.6878150048 -0.1162666088 0 1.1843913126 -1.0429285232 1.4992960923 0 -0.4906174986 -3.3478215989 1.6356588529 0 -1.6225258128 1.3069712937 1.4405722508 0 2.7147922144 -1.6168712769 -0.8188507412 0 -2.0091843633 1.8279929023 -0.3949649832 0 0.3663665865 1.6381471683 2.9568743656 0 -2.7603116822 0.3843336382 0.8826931842 0 0.5429290981 0.4923887108 1.9189249249 0 2.7922458208 -0.6713517031 0.3431947573 0 1.3660590195 2.4347458692 -0.8197652163 0 0.7088104577 2.4879206931 0.5984436978 0 -2.3541142545 -1.8037976404 1.0679162505 0 -3.8308447345 -1.6062860197 1.5265368561 0 0.483580705 0.6825135631 -2.6473911183 0 -0.4738576342 -0.3328188027 -2.0184848227 0 -0.6853196084 2.6627447781 -0.890216748 0 -1.2360654396 1.522073406 -1.8697344473 0 2.8618995313 1.5980384096 -2.5904408453 0 2.5719965379 0.5040366485 -1.5045195887 0 -0.7391446498 -2.4628696096 1.3596291792 0 -2.4245819148 1.3154957306 0.886271064 0 0.1805873217 1.3952783419 2.044099074 0 3.120237034 -0.7748449845 -0.5630079522 0 0.7267808469 2.9310099146 -0.270532251 0 -3.1653331157 -1.2696514071 0.9203658683 0 -0.45352199 0.4076704747 -2.6470900611 0 -1.5567266954 2.2650233084 -1.2458629329 0 2.1736236913 1.2659359425 -2.0051209395 Gaussian 16 15-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:.2902,-1.8109,.6192;-.2957,-.8449,-.2396;1.1084,-2.6878,-.1163;1.1844,-1.0429,1.4993;-.4906,-3.3478,1.6357;-1.6225,1.307,1.4406;2.7148,-1.6169,-.8189;-2.0092,1.828,-.395;.3664,1.6381,2.9569;-2.7603,.3843,.8827;.5429,.4924,1.9189;2.7922,-.6714,.3432;1.3661,2.4347,-.8198;.7088,2.4879,.5984;-2.3541,-1.8038,1.0679;-3.8308,-1.6063,1.5265;.4836,.6825,-2.6474;-.4739,-.3328,-2.0185;-.6853,2.6627,-.8902;-1.2361,1.5221,-1.8697;2.8619,1.598,-2.5904;2.572,.504,-1.5045;-.7391,-2.4629,1.3596;-2.4246,1.3155,.8863;.1806,1.3953,2.0441;3.1202,-.7748,-.563;.7268,2.931,-.2705;-3.1653,-1.2697,.9204;-.4535,.4077,-2.6471;-1.5567,2.265,-1.2459;2.1736,1.2659,-2.0051; 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/ CONF235 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 1107.3324496933 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) -0.0339775836 0.000000 1.419171 0.000000 1.406887 2.320188 0.000000 1.471030 2.292061 2.306830 0.000000 2.001241 3.133572 2.462079 2.852504 0.000000 3.748935 3.035415 5.083329 3.661183 4.794411 0.000000 2.825630 3.161426 2.054486 2.836431 4.392660 5.697910 0.000000 4.422384 3.178734 5.494522 4.693542 5.763552 1.946835 5.861973 0.000000 4.167326 4.101332 5.358061 3.159409 5.228759 2.522804 5.510567 4.112677 0.000000 3.767535 2.974008 5.040164 4.240042 4.432545 1.567497 6.072630 2.068998 3.956058 0.000000 2.656763 2.674067 3.817788 1.716031 3.986938 2.362533 4.081836 3.694754 1.556045 3.463647 0.000000 2.763137 3.147239 2.666914 2.014903 4.428447 4.960666 1.500119 5.463088 4.248529 5.677713 2.982724 0.000000 4.610177 3.722083 5.177056 4.183930 6.550912 3.913137 4.270209 3.455557 3.987099 4.912178 3.456981 3.610308 0.000000 4.319223 3.580329 5.240110 3.674862 6.047341 2.745715 4.783514 2.968141 2.530134 4.067024 2.398611 3.793001 1.564008 0.000000 2.682146 2.620334 3.764712 3.645001 2.485752 3.217294 5.411898 3.930509 4.776627 2.233209 3.793356 5.319086 5.947124 5.293464 0.000000 4.224727 4.024445 5.316487 5.046851 3.768550 3.656656 6.953152 4.336460 5.494433 2.350137 4.867063 6.792623 6.988768 6.183232 1.558870 0.000000 4.114025 2.955971 4.261004 4.545690 5.961307 4.640806 3.689043 3.549567 5.686367 4.803462 4.570658 4.013289 2.681287 3.720977 5.295070 6.424527 0.000000 3.118648 1.859697 3.415861 3.953331 4.737435 3.996677 3.640797 3.108400 5.417092 3.762846 4.149460 4.044696 3.532936 4.025368 3.901925 5.045618 1.530722 0.000000 4.821172 3.588658 5.696057 4.789322 6.522642 2.854655 5.466349 1.641555 4.117761 3.555272 3.756370 4.973024 2.065212 2.047015 5.154528 5.827491 2.894012 3.207975 0.000000 4.430935 3.023925 5.127818 4.877316 6.046433 3.339723 5.154280 1.692999 5.086985 3.345689 4.310338 5.092687 2.950671 3.287447 4.576160 5.296619 2.065622 2.010898 1.601220 0.000000 5.341939 4.633011 5.250210 5.149242 7.318526 6.036875 3.673665 5.347939 6.082927 6.719003 5.189842 3.709609 2.464328 3.949262 7.222386 8.485872 2.549084 3.896488 4.075184 4.161551 0.000000 3.882745 3.412228 3.775866 3.652596 5.837563 5.187705 2.233558 4.896038 5.104414 5.843511 3.979601 2.200931 2.377144 3.439435 6.017482 7.391694 2.387360 3.200268 3.955692 3.958676 1.568473 0.000000 1.425787 2.317763 2.375381 2.394938 0.959739 3.872804 4.170272 4.806569 4.537806 3.524082 3.269568 4.088202 5.759191 5.214049 1.768502 3.212507 5.238769 4.002393 5.597913 5.153202 6.712790 5.288623 0.000000 4.149212 3.235246 5.432662 4.354613 5.103756 0.974996 6.157872 1.441102 3.490114 0.989843 3.248076 5.608724 4.304909 3.357912 3.125372 3.305197 4.620048 3.867799 2.827724 3.008457 6.333581 5.598227 4.164230 0.000000 3.510282 3.234227 4.711660 2.692450 4.807737 1.903486 4.867414 3.306263 0.962631 3.319602 0.980903 3.739625 3.269183 1.887540 4.196633 5.036750 4.754989 4.463094 3.311567 4.164262 5.358125 4.371023 4.024887 2.851988 0.000000 3.237292 3.431927 2.811825 2.841208 4.949001 5.553566 0.968942 5.754474 5.078967 6.165598 3.795838 0.969274 3.666679 4.220141 5.804066 7.305822 3.663401 3.902732 5.138711 5.095168 3.131740 1.680045 4.630420 6.100406 4.488650 0.000000 4.844390 3.911987 5.633885 4.374230 6.673781 3.329358 4.993602 2.952564 3.495361 4.469374 3.282438 4.197596 0.978065 0.975587 5.805322 6.677459 3.280905 3.892229 1.565248 2.897467 3.423086 3.289034 5.822396 3.725475 2.830957 4.421259 0.000000 3.510630 3.124212 4.620706 4.393935 3.461869 3.047926 6.141768 3.558395 5.007551 1.703270 4.225295 6.015300 6.106073 5.406660 0.982425 0.961078 5.463919 4.093719 4.989230 4.393229 7.541680 6.476341 2.739181 2.689398 4.422647 6.477162 5.849132 0.000000 4.017952 2.718438 4.292647 4.688232 5.696230 4.345606 4.180842 3.083743 5.795749 4.216775 4.674247 4.543248 3.280095 4.026406 4.722723 5.734239 0.976576 0.971536 2.868047 1.567976 3.523096 3.235509 4.937143 4.146549 4.835775 4.302731 3.661746 4.784775 0.000000 4.847988 3.503458 5.736698 5.098252 6.398733 2.852916 5.787687 1.058178 4.664146 3.084860 4.191261 5.482788 2.958554 2.929814 4.748126 5.276822 2.937937 2.918618 1.021771 1.021770 4.666585 4.496035 5.459854 2.490135 3.820807 5.619705 2.570839 4.446806 2.574929 0.000000 4.461088 3.697323 4.509383 4.311656 6.452923 5.126913 3.163966 4.517122 5.293970 5.784497 4.319222 3.106503 1.850229 3.227611 6.274331 7.534979 1.899773 3.092790 3.371594 3.421975 0.962608 0.994883 5.806010 5.431952 4.514987 2.672181 2.806176 6.594857 2.837365 3.935754 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4268,1.2867,-.0727;.6031,.2774,-.6355;1.2401,2.5054,-.7504;.9091,1.482,1.2903;3.41,1.5548,-.0798;.656,-2.1682,1.1618;-.6693,3.1588,-.3656;-.4698,-2.6997,-.3349;.2259,-.8724,3.2832;1.5705,-2.4781,-.073;.3875,.0177,2.0172;-.7545,2.5856,1.018;-2.7967,-.3778,.7305;-1.7644,-1.0012,1.7264;2.9769,-.8323,-.6214;3.8174,-2.144,-.6756;-2.0995,.0836,-1.8171;-.591,-.0865,-2.0139;-1.9666,-2.1362,.0349;-1.4148,-1.8276,-1.4362;-3.8903,1.4045,-.5736;-2.4221,1.7875,-.1763;2.7783,.8326,-.0589;.7611,-2.7802,.4101;.0097,-.8256,2.3464;-1.3201,2.9536,.3222;-2.5336,-1.2135,1.1651;2.9357,-1.7923,-.826;-1.4414,-.4903,-2.2544;-1.4423,-2.5654,-.7299;-3.0113,1.033,-.4472; 0.4970355 0.4694101 0.3384088 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.93D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99994385482 -1013.04172578843 -0.041781933603 -1013.04194542717 -0.000219638739 -1013.04223953437 -0.000294107208 -1013.04225544169 -0.000015907316 -1013.04225671036 -0.000001268671 -1013.04225681944 -0.000000109083 -1013.04225683595 -0.000000016505 -1013.04225683598 -0.000000000034 -1013.04225684 9 1.009726166236e+03 -4.617074278759e+03 1.487007383577e+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. 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1.24631 1.25000 1.26015 1.26540 1.27259 1.27453 1.28910 1.29297 1.30828 1.32267 1.33480 1.33843 1.34353 1.34697 1.35462 1.36240 1.36936 1.37567 1.38345 1.39309 1.41169 1.41609 1.42161 1.43499 1.44041 1.44508 1.45193 1.46959 1.47507 1.48126 1.49501 1.49801 1.50501 1.51668 1.52997 1.54037 1.54668 1.55433 1.55656 1.56893 1.57659 1.59797 1.59882 1.61029 1.61723 1.63686 1.64728 1.65085 1.66374 1.68267 1.69048 1.69342 1.70638 1.72228 1.73941 1.75048 1.75471 1.76774 1.79852 1.80202 1.82835 1.83401 1.85026 1.86278 1.87608 1.87860 1.88627 1.90075 1.92818 1.95015 1.97394 1.99735 2.02536 2.03795 2.04645 2.06476 2.07180 2.09575 2.11387 2.15303 2.16438 2.17338 2.19311 2.20961 2.23604 2.24629 2.25563 2.27503 2.30136 2.32856 2.34928 2.35412 2.44288 2.49781 2.54729 2.63041 2.65097 2.70020 2.71494 2.72335 2.73472 2.74373 2.75185 2.75894 2.77479 2.80550 2.81428 2.82380 2.85165 2.85897 2.86933 2.88335 2.89692 2.94394 2.96956 2.98829 2.99586 3.01093 3.04944 3.09336 3.12371 3.13990 3.18274 3.18976 3.21511 3.22828 3.23447 3.25914 3.26071 3.26596 3.28226 3.29105 3.30651 3.32383 3.34403 3.35308 3.36095 3.36999 3.38478 3.39532 3.39696 3.40609 3.41138 3.42685 3.43212 3.43615 3.45283 3.46336 3.47261 3.48278 3.49128 3.50192 3.50268 3.51488 3.52230 3.52822 3.54318 3.55631 3.56738 3.57890 3.58565 3.60144 3.62069 3.64373 3.71344 3.77376 3.79698 3.81144 3.86722 3.86934 3.89215 3.91702 3.93411 3.96500 3.99098 4.00816 4.01215 4.05264 4.06184 4.06899 4.08416 4.11194 4.11967 4.13936 4.14828 4.16092 4.17558 4.19894 4.21648 4.21730 4.24465 4.26705 4.28681 4.30404 4.32179 4.33229 4.33485 4.34914 4.35921 4.36981 4.38781 4.40848 4.59805 4.61764 4.62006 4.63046 4.65461 4.66798 4.67749 4.68554 4.69652 4.69976 4.71509 4.72098 4.73413 4.75507 4.76011 4.77900 4.79496 4.81859 4.82784 4.83625 4.85202 4.85854 4.86240 4.89360 4.90192 4.91752 4.92779 4.95733 4.97672 4.98366 5.00747 5.01950 5.02996 5.04192 5.05262 5.06055 5.07666 5.08346 5.10047 5.10973 5.12650 5.13377 5.14038 5.14405 5.16347 5.17407 5.18221 5.19708 5.21098 5.21258 5.22652 5.24342 5.25166 5.26121 5.26736 5.27501 5.28895 5.29800 5.31154 5.32703 5.33316 5.35326 5.35929 5.37005 5.37567 5.38382 5.39444 5.40086 5.42090 5.43448 5.43548 5.43897 5.44942 5.46427 5.47489 5.49048 5.52333 5.52869 5.53276 5.53942 5.54843 5.55379 5.56310 5.57389 5.58109 5.58541 5.59076 5.59716 5.60937 5.61393 5.63175 5.63654 5.65600 5.67927 5.68129 5.70050 5.72871 5.73872 5.74942 5.75944 5.77560 5.78694 5.80248 5.85593 5.87595 5.91048 5.91269 5.95297 6.01167 6.12308 6.42372 6.51421 6.54904 6.56297 6.60768 6.63265 6.65400 6.65593 6.66695 6.67174 6.67214 6.71257 6.72335 6.73933 6.75293 6.77521 6.84517 6.86533 6.90620 6.92177 6.93172 6.94693 6.95193 6.97430 6.98478 6.99785 7.00494 7.01108 7.02564 7.04155 7.05401 7.06021 7.06252 7.07272 7.10311 7.10977 7.11199 7.14568 7.18388 7.22925 7.31568 7.37656 7.41679 7.45794 7.46932 7.66533 8.03795 8.09925 14.35055 14.35909 14.36435 14.37270 14.37799 14.38390 14.39248 14.40074 14.40532 14.40913 14.41355 14.41905 14.42098 14.42716 14.42845 14.43437 14.44297 14.44374 14.45447 14.45763 14.46177 14.46514 14.46730 14.48918 14.49743 14.50491 14.53989 14.64054 14.64976 14.65466 14.66576 14.67178 14.67597 14.69356 14.69615 14.80738 14.89764 14.98256 15.02574 15.03827 15.04004 15.04575 15.07155 15.07658 15.09331 16.05573 19.35382 19.36374 19.36989 19.39247 19.40868 19.41947 19.44372 19.46049 19.47668 19.50854 19.54080 19.56537 19.60903 19.64016 19.69488 49.99573 50.01145 50.01984 50.02425 50.02891 50.04724 50.06399 50.09084 50.19375 67.00131 67.05692 67.08296 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 1.172938 -0.401113 -0.425130 -0.544815 0.234071 0.341283 0.299925 0.584650 0.269194 0.481331 0.349322 0.304410 0.370657 0.350395 0.412748 0.233284 0.325660 0.295751 0.476051 0.492671 0.269097 0.514544 -0.849179 -0.770831 -0.649364 -0.642041 -0.697073 -0.678583 -0.615162 -0.733064 -0.771623 -0.00000 0.1769 0.4911 2.4682 2.5227 -64.2826 -89.7870 -78.4997 -7.5407 3.8663 -3.1264 13.2405 -12.2639 -0.9766 -7.5407 3.8663 -3.1264 30.4967 13.0956 55.7821 15.6842 18.7659 -17.8855 6.8401 0.2052 -5.8897 4.1090 -1275.2915 -1779.4375 -629.2223 -150.0229 48.9599 -3.5125 -10.1169 1.7434 -46.6004 -501.9006 -458.6020 -393.0922 -1.5198 15.6565 -18.4945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 15-Mar-2024 0 Single Point 9-agua-BF3/ CONF235 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0422568 RMSD=9.178e-09 Dipole=0.4608951,0.2111425,0.8532845 Quadrupole=-1.2245657,-3.9603194,5.1848851,7.5823324,-7.098194,-2.3389418 PG=C01[X(B1F3H18O9)] 0 0.2902204326 -1.8109213698 0.6191970816 0 -0.2956976864 -0.844863853 -0.2395692433 0 1.1084394701 -2.6878150048 -0.1162666088 0 1.1843913126 -1.0429285232 1.4992960923 0 -0.4906174986 -3.3478215989 1.6356588529 0 -1.6225258128 1.3069712937 1.4405722508 0 2.7147922144 -1.6168712769 -0.8188507412 0 -2.0091843633 1.8279929023 -0.3949649832 0 0.3663665865 1.6381471683 2.9568743656 0 -2.7603116822 0.3843336382 0.8826931842 0 0.5429290981 0.4923887108 1.9189249249 0 2.7922458208 -0.6713517031 0.3431947573 0 1.3660590195 2.4347458692 -0.8197652163 0 0.7088104577 2.4879206931 0.5984436978 0 -2.3541142545 -1.8037976404 1.0679162505 0 -3.8308447345 -1.6062860197 1.5265368561 0 0.483580705 0.6825135631 -2.6473911183 0 -0.4738576342 -0.3328188027 -2.0184848227 0 -0.6853196084 2.6627447781 -0.890216748 0 -1.2360654396 1.522073406 -1.8697344473 0 2.8618995313 1.5980384096 -2.5904408453 0 2.5719965379 0.5040366485 -1.5045195887 0 -0.7391446498 -2.4628696096 1.3596291792 0 -2.4245819148 1.3154957306 0.886271064 0 0.1805873217 1.3952783419 2.044099074 0 3.120237034 -0.7748449845 -0.5630079522 0 0.7267808469 2.9310099146 -0.270532251 0 -3.1653331157 -1.2696514071 0.9203658683 0 -0.45352199 0.4076704747 -2.6470900611 0 -1.5567266954 2.2650233084 -1.2458629329 0 2.1736236913 1.2659359425 -2.0051209395