Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 9-agua-BF3/ CONF15 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4201,-1.5049,.6429;-.0966,-.2956,.184;.1478,-1.6289,2.0224;-.2,-2.5703,-.03;2.3034,-2.2654,.6212;-2.439,.9108,.938;2.7154,-.5842,-2.645;-1.9447,1.3532,-1.0216;1.0992,2.0063,1.3303;-1.4481,2.0817,.7154;.7716,3.5231,1.1977;2.0186,-.7831,-1.2622;.7673,2.4257,-.8908;1.2866,1.4039,-1.952;-1.726,-.8187,2.1925;-3.0449,-1.2274,1.5599;-.9129,-1.7649,-1.8832;.1219,-.9927,-2.6825;-.6558,1.6947,-2.0099;-1.4123,.2636,-2.2143;1.6596,.4865,2.8167;2.28,.1698,1.4753;1.8616,-1.4467,.3838;-2.2674,1.6942,.3699;.5256,2.6592,.8612;1.9256,-.3684,-2.1465;.7223,2.1899,-1.8416;-2.6172,-.4964,2.0102;-.8345,-1.1566,-2.6283;-1.5937,1.2385,-2.0001;2.1544,.899,2.1036; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124585/Gau-113827.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124585/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF15 #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/ CONF15 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 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 28 26 24 30 25 31 24 25 23 26 25 27 26 27 28 28 29 26 29 27 30 29 30 31 23 31 1.3928 1.4116 1.4044 1.4657 2.0486 0.9601 0.9828 1.7781 0.9586 1.4686 1.0458 0.9876 1.7139 0.97 0.9592 1.7817 0.9811 1.784 0.9806 1.8939 0.9739 0.965 0.9593 0.965 1.9825 0.9718 1.474 1.043 1.5881 1.0146 0.9609 1.9949 0.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 26 3 26 23 1 1 1 5 5 12 6 6 8 9 9 11 7 7 7 12 12 14 13 13 14 6 6 15 17 17 18 8 8 19 9 9 21 1 1 1 1 1 1 3 14 15 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 15 27 28 29 31 5 12 22 12 22 22 8 10 10 11 13 13 12 14 18 14 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.069 109.6945 105.7935 108.4417 111.4668 112.3125 102.8769 164.2356 163.9607 158.9669 159.3491 112.0186 105.35 98.1455 120.3682 117.3351 100.6744 113.6422 105.0698 104.1673 106.2489 107.534 115.3217 107.1867 122.8254 122.5562 109.5694 101.3467 90.8862 106.0983 103.558 104.9284 106.6032 111.3942 104.2386 103.2608 109.4382 102.8138 105.2292 111.28 104.9221 107.1622 105.8428 102.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 25 23 25 27 29 24 24 25 23 25 27 29 6 8 9 12 13 19 20 6 8 9 12 13 19 20 28 30 31 26 27 30 30 28 30 31 26 27 30 30 2 1 2 6 1 1 2 2 1 2 6 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.8853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7952 180.9913 169.2762 172.9371 170.769 178.1975 176.7356 189.7221 177.6203 182.3291 169.8859 178.2462 168.4263 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 22 22 22 8 8 10 10 6 6 10 10 9 9 11 11 11 11 13 13 27 27 27 26 26 3 3 29 29 29 26 26 13 13 14 14 17 17 18 18 31 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 3 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 14 14 14 14 15 15 18 18 18 18 18 27 27 27 27 29 29 29 29 22 22 22 22 22 3 3 3 23 23 23 23 23 23 23 23 23 15 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30 30 27 27 27 27 31 31 31 31 26 26 26 27 27 28 28 26 26 26 29 29 30 30 30 30 30 30 30 30 23 23 23 31 31 15 15 15 5 12 22 5 12 22 5 12 22 28 7 14 18 7 14 18 7 14 18 15 16 15 16 19 20 19 20 14 19 14 19 21 22 21 22 7 12 18 13 19 6 16 7 12 14 17 20 8 20 8 20 8 19 8 19 1 5 12 9 21 37.7814 -81.6344 154.2286 -176.6054 -44.0335 59.4595 64.9662 -162.462 -58.9689 -56.9589 75.613 179.1061 21.8089 -155.1461 67.2065 -25.3619 -28.6999 -166.3473 101.0844 104.2061 -33.4413 -126.0097 76.403 -36.3918 -35.3777 -148.1725 -119.5519 -7.8766 -6.6518 105.0235 3.7101 111.2874 124.7639 -127.6588 100.9719 -149.3441 -135.8595 -26.1756 149.3256 -83.6249 18.7514 99.2963 -9.94 -67.0265 50.9027 172.0209 52.964 -57.2038 -64.5073 49.3363 1.4834 -113.7549 111.06 -4.1783 -1.7118 109.3457 -109.705 1.3526 9.3915 -110.6298 116.795 -71.4553 40.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1125.9029171852 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= 1.12D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 59 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00033 0.00089 0.00239 0.00247 0.00452 0.00540 0.00615 0.00706 0.00895 0.01014 0.01057 0.01255 0.01480 0.01699 0.01772 0.01829 0.01933 0.02138 0.02464 0.02646 0.02683 0.02977 0.03124 0.03396 0.03808 0.04048 0.04291 0.04396 0.04768 0.05146 0.05259 0.05315 0.05481 0.05953 0.06223 0.06463 0.06602 0.06682 0.07018 0.07236 0.07404 0.07798 0.08023 0.08456 0.08636 0.09070 0.09333 0.09560 0.09996 0.10335 0.10613 0.11199 0.11315 0.12521 0.12988 0.14468 0.14781 0.15568 0.17274 0.17875 0.19490 0.21452 0.27574 0.29591 0.35761 0.36743 0.40668 0.40994 0.42774 0.44771 0.47088 0.48051 0.49638 0.50055 0.50865 0.51852 0.53454 0.53808 0.53967 0.55247 0.55354 0.55450 0.55549 0.55742 0.55998 0.64689 -3.01911003e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.65080 2.69537 2.66842 2.77339 3.47307 1.81898 1.85457 3.38158 1.81820 2.80425 1.97691 1.87571 3.22679 1.84532 1.81894 3.34947 1.86405 3.46348 1.85003 3.51504 1.84577 1.83745 1.81621 1.83493 3.72266 1.84088 2.88802 1.94761 3.03255 1.91835 1.82223 3.55760 1.84715 1.89633 1.91792 1.85916 1.90293 1.93633 1.95018 1.87935 2.86651 2.95075 2.74706 2.83216 1.94227 1.80912 1.68860 2.06446 2.03637 1.87361 1.99051 1.82056 1.82352 1.85442 1.90328 2.07143 1.86611 2.12688 2.15794 1.89881 1.78025 1.59438 1.85163 1.81611 1.83396 1.95663 2.22214 1.86160 1.79633 1.91930 1.80995 1.81592 1.95065 1.81831 1.93359 1.88576 1.80543 3.06705 3.19097 3.12070 2.94125 3.00082 2.96955 3.14866 2.97040 3.34609 3.11139 3.20762 2.91940 3.09847 2.90326 0.43338 -1.65667 2.47158 -3.09269 -0.85573 1.05961 1.12959 -2.91664 -1.00129 -0.99798 1.23898 -3.12886 -1.07082 -2.65794 1.25428 -0.36768 -0.52264 -2.89360 1.76762 1.87781 -0.49315 -2.11511 0.77200 -1.61554 -1.15289 2.74276 -2.07594 -0.15290 -0.11409 1.80894 -0.04824 1.82601 2.14332 -2.26562 1.75076 -2.56885 -2.28577 -0.32220 2.64366 -1.45798 0.34255 1.76047 -0.15670 0.74591 -3.03146 2.92759 0.83452 -1.07732 -1.09806 0.90240 0.01822 -1.98784 1.93290 -0.07316 0.01449 1.92338 -1.87545 0.03344 -0.02737 -2.08578 1.83350 -1.19827 0.85237 0.00000 0.00006 -0.00004 0.00002 -0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00012 -0.00019 0.00004 0.00032 -0.00002 0.00011 -0.00094 0.00000 -0.00068 0.00024 -0.00002 -0.00009 -0.00001 -0.00001 0.00028 -0.00002 0.00039 -0.00007 -0.00012 0.00000 0.00010 0.00001 -0.00000 -0.00003 -0.00004 0.00102 -0.00023 -0.00023 -0.00001 -0.00002 0.00013 0.00000 -0.00014 0.00005 -0.00010 0.00005 -0.00001 0.00015 -0.00036 -0.00034 -0.00052 0.00029 0.00088 0.00034 0.00048 -0.00019 -0.00030 0.00033 -0.00059 -0.00002 0.00001 0.00051 0.00016 0.00009 -0.00023 0.00007 0.00011 -0.00039 0.00040 0.00001 -0.00015 -0.00007 -0.00001 0.00029 0.00016 0.00013 -0.00010 0.00014 0.00006 -0.00028 -0.00011 0.00010 -0.00010 0.00027 0.00015 -0.00004 0.00046 -0.00002 -0.00038 -0.00036 0.00015 -0.00041 -0.00004 0.00029 -0.00011 -0.00024 0.00029 0.00036 -0.00032 -0.00005 0.00008 0.00008 -0.00014 -0.00013 0.00004 -0.00054 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0.00188 -0.00025 -0.00021 -0.00026 -0.00022 0.00059 0.00032 0.00052 0.00026 0.00097 0.00069 0.00133 -0.00099 -0.00098 2.65079 2.69556 2.66822 2.77337 3.47321 1.81897 1.85467 3.38031 1.81820 2.80354 1.97712 1.87569 3.22677 1.84531 1.81893 3.34950 1.86403 3.46399 1.85000 3.51489 1.84578 1.83752 1.81623 1.83493 3.72256 1.84087 2.88919 1.94731 3.03227 1.91841 1.82224 3.55835 1.84707 1.89626 1.91799 1.85909 1.90300 1.93625 1.95026 1.87894 2.86623 2.95042 2.74740 2.83295 1.94255 1.80971 1.68818 2.06410 2.03690 1.87301 1.99038 1.82062 1.82414 1.85449 1.90338 2.07138 1.86619 2.12706 2.15753 1.89941 1.78009 1.59411 1.85157 1.81610 1.83427 1.95673 2.22257 1.86144 1.79650 1.91940 1.80963 1.81572 1.95074 1.81824 1.93366 1.88561 1.80543 3.06724 3.19116 3.12055 2.94085 3.00049 2.96929 3.14883 2.97062 3.34600 3.11140 3.20772 2.91963 3.09845 2.90309 0.43391 -1.65623 2.47193 -3.09254 -0.85546 1.05927 1.12991 -2.91618 -1.00146 -0.99774 1.23935 -3.12912 -1.07240 -2.65760 1.25372 -0.36791 -0.52169 -2.89355 1.76800 1.87858 -0.49328 -2.11492 0.77218 -1.61579 -1.15354 2.74166 -2.07647 -0.15356 -0.11417 1.80874 -0.04878 1.82576 2.14286 -2.26579 1.75037 -2.56933 -2.28608 -0.32259 2.64276 -1.45801 0.34232 1.76100 -0.15626 0.74714 -3.02966 2.92564 0.83287 -1.07951 -1.09624 0.90428 0.01797 -1.98805 1.93264 -0.07338 0.01507 1.92370 -1.87492 0.03370 -0.02640 -2.08509 1.83483 -1.19926 0.85139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.001580 0.000466 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.329629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 28 26 24 30 25 31 24 25 23 26 25 27 26 27 28 28 29 26 29 27 30 29 30 31 23 31 1.4027 1.4263 1.4121 1.4676 1.8379 0.9626 0.9814 1.7895 0.9621 1.4839 1.0461 0.9926 1.7075 0.9765 0.9625 1.7725 0.9864 1.8328 0.979 1.8601 0.9767 0.9723 0.9611 0.971 1.9699 0.9742 1.5283 1.0306 1.6048 1.0151 0.9643 1.8826 0.9775 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 26 3 26 23 1 1 1 5 5 12 6 6 8 9 9 11 7 7 7 12 12 14 13 13 14 6 6 15 17 17 18 8 8 19 9 9 21 1 1 1 1 1 1 3 14 15 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 15 27 28 29 31 5 12 22 12 22 22 8 10 10 11 13 13 12 14 18 14 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.6519 109.8887 106.522 109.0298 110.9435 111.7373 107.679 164.2389 169.0655 157.3949 162.2706 111.2837 103.6547 96.7496 118.2849 116.6752 107.3498 114.0476 104.3106 104.4799 106.2506 109.05 118.6844 106.9203 121.8613 123.641 108.794 102.0008 91.351 106.0904 104.0555 105.0784 112.1065 127.3193 106.662 102.9224 109.9678 103.7023 104.0444 111.7638 104.1814 110.7865 108.046 103.4437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 25 23 25 27 29 24 24 25 23 25 27 6 8 9 12 13 19 20 6 8 9 12 13 19 28 30 31 26 27 30 30 28 30 31 26 27 30 2 1 2 6 1 1 2 2 1 2 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.7292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.8291 178.8029 168.521 171.9345 170.1424 180.4049 170.1914 191.7167 178.2695 183.7833 167.2693 177.5295 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 22 22 22 8 8 10 10 6 6 10 10 9 9 11 11 11 11 13 13 27 27 27 26 26 3 3 29 29 29 26 26 13 13 14 14 17 17 18 18 31 31 31 23 1 1 1 1 1 1 1 1 1 1 1 1 3 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 14 14 14 14 15 15 18 18 18 18 18 27 27 27 27 29 29 29 29 22 22 22 22 3 3 3 23 23 23 23 23 23 23 23 23 15 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30 30 27 27 27 27 31 31 31 31 26 26 26 27 27 28 28 26 26 26 29 29 30 30 30 30 30 30 30 30 23 23 23 31 15 15 15 5 12 22 5 12 22 5 12 22 28 7 14 18 7 14 18 7 14 18 15 16 15 16 19 20 19 20 14 19 14 19 21 22 21 22 7 12 18 13 19 6 16 7 12 14 17 20 8 20 8 20 8 19 8 19 1 5 12 9 24.8309 -94.9201 141.6111 -177.1981 -49.03 60.7112 64.7209 -167.111 -57.3698 -57.1798 70.9883 -179.2705 -61.3534 -152.2889 71.8652 -21.0663 -29.9453 -165.7912 101.2773 107.5905 -28.2555 -121.187 44.2323 -92.5634 -66.056 157.1484 -118.9424 -8.7605 -6.537 103.6449 -2.7642 104.6225 122.8031 -129.8102 100.3113 -147.1845 -130.9647 -18.4605 151.4707 -83.5363 19.6268 100.8678 -8.9781 42.7377 -173.6898 167.7385 47.8145 -61.7258 -62.9144 51.7039 1.0441 -113.8948 110.7471 -4.1918 0.83 110.2013 -107.4552 1.9161 -1.568 -119.5061 105.0521 -68.6561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0355192065 0 0 0 0 0 0 0 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:.4201,-1.5049,.6429;-.0966,-.2956,.184;.1478,-1.6289,2.0224;-.2,-2.5703,-.03;2.3034,-2.2654,.6212;-2.439,.9108,.938;2.7154,-.5842,-2.645;-1.9448,1.3532,-1.0216;1.0992,2.0063,1.3303;-1.4481,2.0818,.7154;.7716,3.5231,1.1977;2.0186,-.7831,-1.2622;.7674,2.4257,-.8908;1.2866,1.4039,-1.952;-1.726,-.8187,2.1925;-3.0449,-1.2274,1.5599;-.9129,-1.7648,-1.8832;.1219,-.9927,-2.6825;-.6558,1.6947,-2.0099;-1.4123,.2636,-2.2143;1.6596,.4865,2.8166;2.28,.1698,1.4753;1.8616,-1.4467,.3838;-2.2674,1.6942,.3699;.5256,2.6592,.8612;1.9256,-.3684,-2.1465;.7223,2.1899,-1.8416;-2.6172,-.4964,2.0102;-.8345,-1.1566,-2.6283;-1.5937,1.2385,-2.0001;2.1544,.899,2.1036; 0.000000 1.392802 0.000000 1.411600 2.284114 0.000000 1.404446 2.287096 2.284596 0.000000 2.031113 3.135462 2.648536 2.604559 0.000000 3.754613 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3.812361 5.261528 3.770114 6.104462 5.813813 5.821033 6.165935 1.518811 0.000000 2.868029 2.664283 4.049334 2.142745 4.106940 4.176991 3.890888 3.395463 5.347622 4.672854 6.347569 3.153254 4.622598 3.857888 4.262355 4.085190 0.000000 3.377740 2.958099 4.747747 3.102920 4.158470 4.825885 2.625738 3.540131 5.104076 4.843820 5.989137 2.378720 3.912997 2.762880 5.216368 5.299159 1.518529 0.000000 4.293258 3.014507 5.286945 4.724198 5.600175 3.533302 4.118453 1.659716 3.786068 2.864428 3.958432 3.721651 1.952451 1.964898 5.012278 5.195176 3.471394 2.877347 0.000000 3.827320 2.792042 4.895386 3.777767 5.314288 3.377870 4.235784 1.700967 4.680710 3.448246 5.199562 3.711135 3.343210 2.941592 4.548587 4.374093 2.115039 2.037401 1.631617 0.000000 3.198005 3.259861 2.718749 4.572275 3.578784 4.528501 5.664890 5.336162 2.198409 4.076426 3.553901 4.286972 4.278049 4.870390 3.681784 5.162316 5.811626 5.898544 5.487841 5.898847 0.000000 2.637541 2.744508 2.842709 3.990564 2.580787 4.806902 4.211344 5.048133 2.188174 4.258090 3.687382 2.910445 3.602177 3.775774 4.188038 5.505820 5.021685 4.826604 4.805331 5.220635 1.511402 0.000000 1.465743 2.280256 2.378108 2.384107 0.960113 4.935594 3.262891 4.929804 3.660682 4.849114 5.152599 1.781675 4.221032 3.729915 4.066579 5.050279 3.597005 3.554521 4.683539 4.515896 3.114012 1.994901 0.000000 4.187033 2.950611 4.428003 4.756049 6.052547 0.982781 6.253687 1.468557 3.514791 0.969999 3.642185 5.212486 3.366615 4.255118 3.151160 3.249086 4.344638 4.716433 2.874113 3.075038 4.781857 4.921828 5.187874 0.000000 4.171130 3.094609 4.458639 5.354306 5.241177 3.442593 5.254337 3.369475 0.987588 2.061582 0.959174 4.311283 1.783972 3.173157 4.351822 5.323810 5.401231 5.104578 3.251041 4.353525 3.135321 3.106785 4.344105 2.995582 0.000000 3.367301 3.086411 4.704180 3.721067 3.376658 5.495450 0.958568 4.382774 4.290738 5.057209 5.259154 0.981112 3.274868 1.893937 5.688965 6.259488 3.174382 1.982514 3.307351 3.397847 5.043274 3.678730 2.751229 5.307303 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0.000000 4.428727 3.312533 5.485135 5.103914 5.268594 4.363118 3.473019 2.925058 3.260784 3.286552 3.407142 3.256967 0.978993 0.976739 5.556921 6.561314 4.289884 3.326776 1.528276 2.924646 5.100262 4.246568 4.356513 3.713696 2.790120 2.812637 0.000000 3.470688 3.051949 2.798639 4.135493 5.263090 1.789456 7.069720 3.670922 4.030959 3.044071 4.917933 5.627615 5.192173 5.818228 0.972336 0.961096 4.766748 5.659760 4.983978 4.605875 3.601112 4.362612 4.690041 2.759877 4.262215 6.154802 5.685511 0.000000 3.386952 2.935038 4.629168 2.839803 4.590548 4.564603 3.597707 3.217786 5.416008 4.764279 6.305200 3.168218 4.301342 3.380053 4.916181 5.794918 0.971003 0.974153 2.903327 1.604755 6.061873 5.214577 4.003055 4.468375 5.377017 2.893588 3.764986 5.281132 0.000000 4.200107 2.939659 5.123827 4.415367 5.785288 3.101919 4.749283 1.046138 4.311144 2.856718 4.632686 4.193864 2.907753 2.927131 4.647936 5.221294 3.118079 2.915451 1.030629 1.015149 5.686900 5.209500 4.908908 2.516582 3.838976 3.882009 2.549232 4.574651 2.602485 0.000000 3.203500 3.112461 3.127819 4.609718 3.408170 4.299104 5.103407 4.954936 1.707541 3.771526 3.121372 3.792459 3.696098 4.263322 3.731108 5.073106 5.541525 5.487741 4.999111 5.480070 0.964285 0.977471 2.829346 4.493254 2.699707 4.508569 4.451089 4.205252 5.843893 5.433267 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:-.9812,-1.3733,-.1186;-.2502,-.1859,-.2718;-2.3699,-1.0737,-.2465;-.6148,-2.296,-1.1227;-1.1115,-2.7239,1.3863;-.8975,2.1199,-1.4949;2.5197,-2.2927,1.7457;1.1456,1.6996,-1.4619;-.6181,1.6846,1.8994;-.1135,2.6231,-.261;-.0337,3.0978,2.2276;1.0941,-1.8224,1.3009;1.6808,1.5527,1.4199;2.3849,.1647,1.2786;-2.5202,.457,-1.2525;-3.0616,1.3102,-2.429;1.1191,-1.7481,-1.8169;2.2289,-1.636,-.7822;2.3315,1.2093,-.4454;1.9612,.2137,-1.6608;-2.5186,.5014,1.8535;-1.3286,-.3946,2.1769;-.6757,-1.8812,1.224;-.0526,2.5445,-1.2324;.0478,2.3624,1.612;2.0603,-1.6642,1.1803;2.4841,1.1142,1.0722;-2.5035,1.3454,-1.6473;2.0139,-1.3897,-1.6999;2.0642,1.1994,-1.4407;-1.7188,.4755,2.3915; 0.5003707 0.4757203 0.4082580 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= 407 406 406 406 407 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= 1.01D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.98088700e-01 -7.91923707e-01 1.06862423e+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 0.004655383 -0.002487762 0.000693122 -0.004876527 0.009795238 -0.003928565 -0.002075214 0.001471051 0.007687114 -0.002607854 -0.003964690 -0.006116401 0.000478812 -0.001734821 0.000522074 -0.000292839 -0.000664329 0.001404426 0.003021806 -0.000821542 -0.001553547 0.000670489 -0.000687113 -0.001515227 0.001701542 -0.001020772 0.001389266 0.003504054 0.000936455 0.001203737 0.000977742 0.003022202 0.001723700 0.000647194 -0.002387822 0.004547157 0.000590424 0.000131896 0.001263728 0.001902557 -0.002054434 -0.000258919 0.005956334 -0.002691387 0.000823754 -0.002456666 -0.003349322 -0.000752784 0.000156280 -0.003555006 0.004082984 0.003411884 0.000267074 -0.000135581 -0.001988778 -0.001362688 0.000285464 -0.000522468 0.001221339 0.000566244 -0.001286448 -0.002005151 0.003346605 0.000447869 -0.004638638 -0.003164539 0.002760449 0.002822739 -0.000846524 -0.001266855 0.001113356 -0.000185193 -0.004656776 -0.000737487 -0.003248879 -0.005069657 0.003155239 -0.002410205 0.000361215 0.001552044 -0.001203608 -0.001591074 0.004100889 -0.000644982 -0.001046953 0.001154451 -0.001542874 -0.001015392 0.000533113 -0.001165576 -0.000490532 0.002885876 -0.000865972 0.009795238 0.002691089 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99440035298 -1012.99440133771 -0.000000984726 -1012.99440133814 -0.000000000432 -1012.99440134999 -0.000000011855 -1012.99440135027 -0.000000000274 -1012.99440135026 0.000000000004 -1012.99440135 6 1.009875869358e+03 -4.669191464583e+03 1.512919772498e+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) PT55687.200S Wed Mar 13 18:55:22 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 0.842086 -0.378050 -0.413836 -0.358892 0.297979 0.465271 0.302859 0.556847 0.464123 0.345042 0.300186 0.366939 0.383610 0.359094 0.301779 0.267242 0.280734 0.336616 0.483284 0.486458 0.263014 0.342135 -0.796970 -0.755678 -0.799537 -0.720234 -0.658325 -0.595357 -0.581200 -0.787114 -0.600103 -0.00000 -24.64811 -24.64358 -24.64100 -19.17743 -19.15932 -19.15121 -19.14171 -19.14133 -19.13949 -19.13786 -19.13621 -19.12931 -6.85883 -1.20216 -1.15808 -1.15655 -1.08450 -1.04973 -1.04417 -1.03193 -1.03046 -1.02820 -1.02247 -1.01932 -1.01342 -0.58724 -0.58587 -0.57300 -0.56827 -0.56257 -0.55490 -0.55273 -0.54955 -0.54390 -0.53950 -0.53038 -0.50577 -0.50068 -0.45883 -0.44812 -0.43904 -0.43339 -0.43102 -0.42105 -0.41675 -0.41308 -0.40757 -0.39672 -0.38714 -0.38646 -0.38588 -0.37253 -0.36895 -0.35487 -0.34796 -0.33760 -0.33684 -0.33578 -0.33495 -0.33321 -0.32761 -0.02557 -0.00096 0.01170 0.01594 0.03662 0.05676 0.06580 0.07290 0.08249 0.09151 0.09714 0.10982 0.12160 0.12504 0.12839 0.13200 0.13764 0.14160 0.15055 0.15724 0.16019 0.16308 0.16966 0.18074 0.18448 0.18739 0.18916 0.19265 0.20206 0.20867 0.21105 0.21726 0.22066 0.22280 0.22917 0.23559 0.23779 0.24219 0.24822 0.25049 0.25736 0.26086 0.26522 0.27545 0.27707 0.28217 0.28468 0.28493 0.29795 0.30066 0.30625 0.30949 0.31263 0.32582 0.33362 0.33897 0.35058 0.35525 0.36149 0.38211 0.39165 0.39965 0.40908 0.42452 0.43824 0.44472 0.45204 0.46337 0.47075 0.49016 0.49906 0.50574 0.50992 0.51460 0.52107 0.52546 0.53615 0.53729 0.54816 0.56587 0.56804 0.57743 0.58033 0.59263 0.59544 0.60732 0.61367 0.62085 0.63718 0.63947 0.64739 0.65339 0.66498 0.67135 0.68758 0.76449 0.92013 0.93832 0.95771 0.95803 0.96863 0.97458 0.98215 0.98978 0.99717 1.00928 1.01954 1.02218 1.03203 1.04130 1.04381 1.04695 1.05433 1.05704 1.06270 1.07543 1.07790 1.08094 1.09790 1.12036 1.12635 1.13144 1.13647 1.16006 1.18435 1.20267 1.24010 1.25850 1.26431 1.27080 1.28659 1.29610 1.30047 1.30470 1.32343 1.32701 1.34135 1.35132 1.36342 1.36797 1.37913 1.38728 1.39220 1.40164 1.41521 1.41603 1.42862 1.43730 1.45232 1.46019 1.47926 1.49712 1.50423 1.51585 1.52326 1.53010 1.54906 1.55687 1.56597 1.57607 1.58598 1.60030 1.61513 1.62787 1.63630 1.64482 1.67292 1.67875 1.69592 1.70117 1.72828 1.75764 1.76677 1.77497 1.78554 1.80026 1.81479 1.82435 1.84925 1.86313 1.88906 1.98661 2.00153 2.01996 2.02657 2.03304 2.04879 2.08323 2.15656 2.16999 2.18964 2.20264 2.21151 2.22875 2.25363 2.26718 2.27675 2.30743 2.32755 2.33425 2.35620 2.38306 2.39832 2.43380 2.44768 2.45175 2.47275 2.51123 2.54613 2.61225 2.64093 2.65635 2.66888 2.67164 2.68972 2.69628 2.72500 2.73834 2.76774 2.78989 2.81833 2.83975 2.85575 2.94164 3.04509 3.05983 3.07685 3.09365 3.10354 3.10642 3.11093 3.12256 3.12887 3.13110 3.14490 3.14883 3.15545 3.15993 3.16635 3.20692 3.22058 3.29125 3.29340 3.30570 3.31375 3.32452 3.32954 3.33872 3.34111 3.36008 3.50351 3.51600 3.66678 3.67352 3.67907 3.70575 3.72146 3.72730 3.75688 3.78514 3.80033 3.81798 3.82754 3.84794 3.85485 3.86580 3.86934 3.87502 3.88861 3.89337 3.89924 3.91344 3.91570 3.92890 3.93631 3.95263 3.96866 3.97488 4.09769 4.23616 4.24993 4.37159 4.65634 4.71577 4.95551 4.97801 4.99957 5.00519 5.01528 5.03298 5.04256 5.13196 5.19268 5.29114 5.37142 5.39038 5.39996 5.42350 5.43437 5.44518 5.49511 5.55918 5.62684 5.64692 5.65061 5.65587 5.67248 5.68110 5.69108 5.73849 5.75354 6.34018 6.38728 6.42418 6.43712 6.50820 6.55054 6.58720 6.63984 6.72065 14.57512 49.88212 49.88629 49.89181 49.89942 49.91597 49.92316 49.93281 49.95809 49.97881 66.84547 66.85114 66.88030 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 0.824697 -0.372665 -0.395192 -0.342973 0.292559 0.409987 0.304144 0.540501 0.452133 0.357933 0.305134 0.365601 0.368401 0.361034 0.306312 0.283526 0.283814 0.336866 0.482183 0.483805 0.264743 0.346808 -0.784551 -0.701358 -0.795116 -0.722261 -0.660870 -0.637537 -0.591777 -0.759840 -0.606040 -0.00000 -4.36039335e-01 -4.26405193e-01 1.15548428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1083 -1.0838 2.9369 3.3209 -81.7425 -75.9075 -77.6885 -7.5064 9.0296 -4.3040 -3.2963 2.5387 0.7577 -7.5064 9.0296 -4.3040 -39.0199 -19.3676 -15.7283 1.9075 -15.0574 -2.5115 -18.5760 3.1250 59.1328 -4.4180 -1440.0072 -1262.9659 -995.8932 -89.7551 92.0421 -10.3845 39.3347 133.3614 -12.2468 -461.7539 -377.6226 -330.3574 -77.8497 19.2630 -35.0509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9944014 7.949E-9 2.797E-5 4.8793805,-2.3557848,-2.5235957,-0.0329348,-8.2135584,2.4636379 C01 [X(B1F3H18O9)] 1.1783523 -0.0734133 0.5596355 -0.000034959 -0.000028692 -0.000085820 0.000005060 0.000007314 0.000013845 0.000000441 0.000005757 0.000067622 0.000019775 0.000030556 0.000017565 0.000004645 -0.000004568 -0.000016245 0.000003682 -0.000056020 0.000045060 0.000000306 -0.000014907 -0.000013673 0.000002771 -0.000012872 -0.000019027 0.000003571 -0.000024399 -0.000003088 -0.000012128 0.000006330 0.000025553 -0.000004041 0.000000487 0.000013565 0.000015437 -0.000025056 0.000000062 0.000008934 -0.000002202 0.000017885 -0.000001818 0.000001755 0.000012913 0.000011758 -0.000055681 -0.000008162 0.000012626 -0.000039201 0.000015010 -0.000002236 -0.000007655 0.000002536 0.000009094 0.000025458 0.000003778 -0.000053707 -0.000016611 0.000014755 0.000004592 -0.000021035 0.000003765 -0.000013643 0.000010640 0.000003292 -0.000049286 0.000072563 0.000004210 0.000004454 -0.000018740 0.000003156 0.000038265 0.000028978 -0.000034544 -0.000000638 0.000016012 -0.000015568 0.000000905 0.000037101 0.000013791 0.000017008 -0.000000451 -0.000031824 -0.000040798 0.000115935 -0.000035439 -0.000004144 -0.000007306 -0.000005894 -0.000001278 0.000022049 -0.000007076 0.000055352 -0.000045537 -0.000002003 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:.4015,-1.5512,.4699;-.1751,-.3427,.0518;.0234,-1.7927,1.8239;-.0684,-2.6116,-.3354;2.32,-2.1931,.5839;-2.3262,.98,.9767;2.8095,-.5005,-2.6404;-1.918,1.294,-1.045;.9355,1.9805,1.3622;-1.3583,2.1389,.6442;.6801,3.5194,1.2475;2.07,-.7261,-1.2791;.7845,2.4334,-.9408;1.3218,1.407,-1.9898;-1.5517,-.8971,2.1317;-3.0269,-.7804,2.5957;-.759,-1.8354,-1.9813;.2295,-.9845,-2.7648;-.6799,1.641,-2.0581;-1.3796,.1974,-2.2365;1.2182,.3192,2.8367;2.0087,.0533,1.5608;1.8547,-1.3827,.3532;-2.1909,1.7225,.3493;.4511,2.6756,.845;1.9874,-.3201,-2.1742;.7385,2.1835,-1.8863;-2.2861,-.2718,2.2548;-.7211,-1.1891,-2.705;-1.5952,1.168,-2.032;1.7899,.7612,2.1983; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 9-agua-BF3/ CONF15 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:.4015,-1.5512,.4699;-.1751,-.3427,.0518;.0234,-1.7927,1.8239;-.0684,-2.6116,-.3354;2.32,-2.1931,.5839;-2.3262,.98,.9767;2.8095,-.5005,-2.6404;-1.918,1.294,-1.045;.9355,1.9805,1.3622;-1.3583,2.1389,.6442;.6801,3.5194,1.2475;2.07,-.7261,-1.2791;.7845,2.4334,-.9408;1.3218,1.407,-1.9898;-1.5517,-.8971,2.1317;-3.0269,-.7804,2.5957;-.759,-1.8354,-1.9813;.2295,-.9845,-2.7648;-.6799,1.641,-2.0581;-1.3796,.1974,-2.2365;1.2182,.3192,2.8367;2.0087,.0533,1.5608;1.8547,-1.3827,.3532;-2.1909,1.7225,.3493;.4511,2.6756,.845;1.9874,-.3201,-2.1742;.7385,2.1835,-1.8863;-2.2861,-.2718,2.2548;-.7211,-1.1891,-2.705;-1.5952,1.168,-2.032;1.7899,.7612,2.1983; Optimization 9-agua-BF3/ CONF15 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/CONF15/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 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 28 26 24 30 25 31 24 25 23 26 25 27 26 27 28 28 29 26 29 27 30 29 30 31 23 31 1.4027 1.4263 1.4121 1.4676 1.8379 0.9626 0.9814 1.7895 0.9621 1.4839 1.0461 0.9926 1.7075 0.9765 0.9625 1.7725 0.9864 1.8328 0.979 1.8601 0.9767 0.9723 0.9611 0.971 1.9699 0.9742 1.5283 1.0306 1.6048 1.0151 0.9643 1.8826 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 26 3 26 23 1 1 1 5 5 12 6 6 8 9 9 11 7 7 7 12 12 14 13 13 14 6 6 15 17 17 18 8 8 19 9 9 21 1 1 1 1 1 1 3 14 15 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 15 27 28 29 31 5 12 22 12 22 22 8 10 10 11 13 13 12 14 18 14 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.6519 109.8887 106.522 109.0298 110.9435 111.7373 107.679 164.2389 169.0655 157.3949 162.2706 111.2837 103.6547 96.7496 118.2849 116.6752 107.3498 114.0476 104.3106 104.4799 106.2506 109.05 118.6844 106.9203 121.8613 123.641 108.794 102.0008 91.351 106.0904 104.0555 105.0784 112.1065 127.3193 106.662 102.9224 109.9678 103.7023 104.0444 111.7638 104.1814 110.7865 108.046 103.4437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 25 23 25 27 29 24 24 25 23 25 27 29 6 8 9 12 13 19 20 6 8 9 12 13 19 20 28 30 31 26 27 30 30 28 30 31 26 27 30 30 2 1 2 6 1 1 2 2 1 2 6 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.7292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8291 178.8029 168.521 171.9345 170.1424 180.4049 170.1914 191.7167 178.2695 183.7833 167.2693 177.5295 166.3447 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 22 22 22 8 8 10 10 6 6 10 10 9 9 11 11 11 11 13 13 27 27 27 26 26 3 3 29 29 29 26 26 13 13 14 14 17 17 18 18 31 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 3 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 14 14 14 14 15 15 18 18 18 18 18 27 27 27 27 29 29 29 29 22 22 22 22 22 3 3 3 23 23 23 23 23 23 23 23 23 15 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30 30 27 27 27 27 31 31 31 31 26 26 26 27 27 28 28 26 26 26 29 29 30 30 30 30 30 30 30 30 23 23 23 31 31 15 15 15 5 12 22 5 12 22 5 12 22 28 7 14 18 7 14 18 7 14 18 15 16 15 16 19 20 19 20 14 19 14 19 21 22 21 22 7 12 18 13 19 6 16 7 12 14 17 20 8 20 8 20 8 19 8 19 1 5 12 9 21 24.8309 -94.9201 141.6111 -177.1981 -49.03 60.7112 64.7209 -167.111 -57.3698 -57.1798 70.9883 -179.2705 -61.3534 -152.2889 71.8652 -21.0663 -29.9453 -165.7912 101.2773 107.5905 -28.2555 -121.187 44.2323 -92.5634 -66.056 157.1484 -118.9424 -8.7605 -6.537 103.6449 -2.7642 104.6225 122.8031 -129.8102 100.3113 -147.1845 -130.9647 -18.4605 151.4707 -83.5363 19.6268 100.8678 -8.9781 42.7377 -173.6898 167.7385 47.8145 -61.7258 -62.9144 51.7039 1.0441 -113.8948 110.7471 -4.1918 0.83 110.2013 -107.4552 1.9161 -1.568 -119.5061 105.0521 -68.6561 48.8372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00028 0.00036 0.00061 0.00073 0.00132 0.00173 0.00218 0.00311 0.00370 0.00428 0.00479 0.00486 0.00626 0.00670 0.00786 0.00868 0.00894 0.00965 0.01073 0.01097 0.01114 0.01256 0.01370 0.01463 0.01477 0.01546 0.01673 0.01683 0.01749 0.01909 0.01943 0.01975 0.02071 0.02188 0.02455 0.02506 0.02622 0.02686 0.02871 0.03185 0.03293 0.03388 0.03503 0.03807 0.03964 0.04397 0.04852 0.05307 0.06102 0.06326 0.06446 0.06717 0.06841 0.07309 0.07666 0.07975 0.08240 0.09356 0.11188 0.13537 0.14194 0.16706 0.20929 0.23939 0.26767 0.28306 0.30531 0.32449 0.35338 0.37889 0.39858 0.42125 0.44854 0.46111 0.46625 0.47107 0.47659 0.48357 0.48425 0.50212 0.50337 0.53250 0.53616 0.53887 0.53982 0.54394 Angle between quadratic step and forces= 75.25 degrees. 1 2 3 0.00196355 0.00000494 0.00000000 0.00000314 0.00000090 0.00000090 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.65080 2.69537 2.66842 2.77339 3.47307 1.81898 1.85457 3.38158 1.81820 2.80425 1.97691 1.87571 3.22679 1.84532 1.81894 3.34947 1.86405 3.46348 1.85003 3.51504 1.84577 1.83745 1.81621 1.83493 3.72266 1.84088 2.88802 1.94761 3.03255 1.91835 1.82223 3.55760 1.84715 1.89633 1.91792 1.85916 1.90293 1.93633 1.95018 1.87935 2.86651 2.95075 2.74706 2.83216 1.94227 1.80912 1.68860 2.06446 2.03637 1.87361 1.99051 1.82056 1.82352 1.85442 1.90328 2.07143 1.86611 2.12688 2.15794 1.89881 1.78025 1.59438 1.85163 1.81611 1.83396 1.95663 2.22214 1.86160 1.79633 1.91930 1.80995 1.81592 1.95065 1.81831 1.93359 1.88576 1.80543 3.06705 3.19097 3.12070 2.94125 3.00082 2.96955 3.14866 2.97040 3.34609 3.11139 3.20762 2.91940 3.09847 2.90326 0.43338 -1.65667 2.47158 -3.09269 -0.85573 1.05961 1.12959 -2.91664 -1.00129 -0.99798 1.23898 -3.12886 -1.07082 -2.65794 1.25428 -0.36768 -0.52264 -2.89360 1.76762 1.87781 -0.49315 -2.11511 0.77200 -1.61554 -1.15289 2.74276 -2.07594 -0.15290 -0.11409 1.80894 -0.04824 1.82601 2.14332 -2.26562 1.75076 -2.56885 -2.28577 -0.32220 2.64366 -1.45798 0.34255 1.76047 -0.15670 0.74591 -3.03146 2.92759 0.83452 -1.07732 -1.09806 0.90240 0.01822 -1.98784 1.93290 -0.07316 0.01449 1.92338 -1.87545 0.03344 -0.02737 -2.08578 1.83350 -1.19827 0.85237 0.00000 0.00006 -0.00004 0.00002 -0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00036 -0.00018 -0.00008 0.00038 -0.00001 0.00019 -0.00270 0.00001 -0.00101 0.00028 -0.00002 0.00071 -0.00000 0.00001 -0.00049 0.00004 0.00105 -0.00002 0.00079 -0.00007 0.00012 0.00004 0.00001 -0.00220 0.00010 0.00212 -0.00053 -0.00069 0.00017 0.00003 0.00210 -0.00020 -0.00017 0.00016 -0.00004 0.00001 -0.00004 0.00008 -0.00080 0.00004 -0.00039 0.00226 0.00032 0.00022 0.00095 -0.00081 0.00015 0.00123 -0.00189 -0.00034 0.00025 0.00089 -0.00014 -0.00062 0.00092 0.00017 0.00155 -0.00188 0.00141 -0.00043 -0.00090 -0.00024 0.00007 0.00036 0.00006 0.00220 -0.00030 0.00017 -0.00001 -0.00046 -0.00038 -0.00006 -0.00023 -0.00099 -0.00141 -0.00016 -0.00022 -0.00010 0.00063 -0.00140 -0.00075 -0.00061 -0.00026 0.00108 -0.00024 0.00015 -0.00029 0.00035 0.00014 -0.00021 0.00487 0.00477 0.00470 0.00007 0.00104 -0.00099 0.00032 0.00129 -0.00074 0.00029 0.00126 -0.00077 -0.00053 0.00099 -0.00248 -0.00139 0.00209 -0.00138 -0.00028 0.00215 -0.00132 -0.00023 0.00480 0.00271 0.00347 0.00137 -0.00194 -0.00243 -0.00112 -0.00162 0.00071 0.00099 0.00061 0.00089 -0.00093 -0.00227 -0.00035 -0.00168 -0.00435 -0.00138 -0.00201 0.00162 0.00149 -0.00465 -0.00160 -0.00214 -0.00080 -0.00200 0.00217 0.00205 -0.00048 -0.00010 -0.00066 -0.00028 0.00186 0.00116 0.00192 0.00122 0.00841 0.00817 0.00873 -0.00622 -0.00804 -0.00003 0.00036 -0.00018 -0.00008 0.00038 -0.00001 0.00019 -0.00270 0.00001 -0.00101 0.00028 -0.00002 0.00071 -0.00000 0.00001 -0.00049 0.00004 0.00105 -0.00002 0.00079 -0.00007 0.00012 0.00004 0.00001 -0.00220 0.00010 0.00212 -0.00053 -0.00069 0.00017 0.00003 0.00210 -0.00020 -0.00017 0.00016 -0.00004 0.00001 -0.00004 0.00008 -0.00080 0.00005 -0.00039 0.00226 0.00032 0.00022 0.00095 -0.00081 0.00015 0.00123 -0.00189 -0.00034 0.00025 0.00090 -0.00013 -0.00062 0.00092 0.00016 0.00155 -0.00188 0.00141 -0.00043 -0.00090 -0.00024 0.00007 0.00036 0.00006 0.00220 -0.00031 0.00016 -0.00002 -0.00046 -0.00038 -0.00006 -0.00023 -0.00099 -0.00141 -0.00016 -0.00022 -0.00010 0.00063 -0.00140 -0.00075 -0.00061 -0.00026 0.00109 -0.00024 0.00015 -0.00029 0.00035 0.00015 -0.00021 0.00487 0.00477 0.00470 0.00007 0.00104 -0.00099 0.00032 0.00129 -0.00074 0.00029 0.00126 -0.00077 -0.00053 0.00099 -0.00248 -0.00139 0.00209 -0.00138 -0.00028 0.00215 -0.00132 -0.00023 0.00480 0.00271 0.00347 0.00137 -0.00194 -0.00243 -0.00112 -0.00162 0.00071 0.00099 0.00060 0.00089 -0.00093 -0.00227 -0.00035 -0.00169 -0.00435 -0.00138 -0.00201 0.00162 0.00149 -0.00465 -0.00160 -0.00214 -0.00080 -0.00200 0.00217 0.00205 -0.00048 -0.00010 -0.00066 -0.00028 0.00186 0.00116 0.00192 0.00122 0.00841 0.00817 0.00873 -0.00621 -0.00804 2.65077 2.69573 2.66824 2.77331 3.47345 1.81897 1.85476 3.37888 1.81821 2.80324 1.97720 1.87569 3.22750 1.84532 1.81895 3.34899 1.86409 3.46453 1.85001 3.51583 1.84570 1.83757 1.81625 1.83494 3.72046 1.84098 2.89014 1.94708 3.03185 1.91852 1.82226 3.55969 1.84696 1.89616 1.91808 1.85912 1.90294 1.93629 1.95026 1.87855 2.86656 2.95036 2.74932 2.83247 1.94249 1.81007 1.68779 2.06461 2.03760 1.87172 1.99016 1.82082 1.82441 1.85429 1.90266 2.07235 1.86628 2.12843 2.15606 1.90022 1.77982 1.59348 1.85139 1.81618 1.83433 1.95669 2.22434 1.86130 1.79650 1.91928 1.80949 1.81554 1.95059 1.81808 1.93260 1.88435 1.80527 3.06684 3.19087 3.12133 2.93985 3.00007 2.96894 3.14840 2.97149 3.34585 3.11154 3.20733 2.91975 3.09862 2.90305 0.43825 -1.65189 2.47628 -3.09262 -0.85470 1.05862 1.12991 -2.91534 -1.00203 -0.99769 1.24024 -3.12963 -1.07135 -2.65695 1.25180 -0.36906 -0.52055 -2.89498 1.76734 1.87996 -0.49447 -2.11534 0.77680 -1.61283 -1.14943 2.74413 -2.07787 -0.15533 -0.11521 1.80733 -0.04754 1.82700 2.14392 -2.26473 1.74983 -2.57112 -2.28611 -0.32388 2.63931 -1.45936 0.34054 1.76210 -0.15521 0.74127 -3.03306 2.92545 0.83372 -1.07931 -1.09589 0.90445 0.01775 -1.98793 1.93224 -0.07344 0.01635 1.92453 -1.87353 0.03466 -0.01895 -2.07761 1.84223 -1.20449 0.84433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.007121 0.001966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.121212e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1133.4375357769 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) -0.0361144001 0.000000 1.402740 0.000000 1.426328 2.298228 0.000000 1.412066 2.304192 2.311225 0.000000 2.026322 3.151637 2.640595 2.593277 0.000000 3.755470 2.689206 3.731691 4.440558 5.640032 0.000000 4.071512 4.022582 5.418718 4.248853 3.674340 6.453692 0.000000 3.971178 2.630517 4.639698 4.379336 5.724893 2.086177 5.302387 0.000000 3.681670 2.889343 3.909255 4.997814 4.465661 3.433440 5.068366 3.795878 0.000000 4.091939 2.812337 4.331030 5.019059 5.683316 1.546109 5.926662 1.969848 2.408797 0.000000 5.137438 4.132449 5.383434 6.376177 5.980172 3.944594 5.984118 4.118041 1.564104 2.534747 0.000000 2.554153 2.637937 3.867085 3.003063 2.384339 5.227338 1.565623 4.476603 3.948343 4.864174 5.132232 0.000000 4.244314 3.100516 5.107113 5.152339 5.107582 3.932606 3.949302 2.934739 2.351999 2.681496 2.445225 3.427773 0.000000 3.955787 3.077419 5.144678 4.562809 4.536616 4.721204 2.505002 3.376694 3.422552 3.828341 3.918408 2.369626 1.562846 0.000000 2.646572 2.555051 1.837872 3.350612 4.366491 2.336062 6.476971 3.876372 3.880658 3.386356 5.026761 4.977891 5.098105 5.527449 0.000000 4.106916 3.846495 3.305239 4.549452 5.885001 2.492225 7.845970 4.334407 4.984509 3.887804 5.835056 6.402730 6.112471 6.687495 1.550818 0.000000 2.726913 2.588944 3.885031 1.946377 4.023489 4.374019 3.866589 3.466035 5.349020 4.800771 6.416402 3.118737 4.656998 3.852656 4.292539 5.215906 0.000000 3.288543 2.917046 4.663894 2.939109 4.128567 4.938537 2.628011 3.572302 5.130559 4.888548 6.048740 2.379445 3.913727 2.741052 5.211181 6.275418 1.521475 0.000000 4.213136 2.939698 5.230147 4.628858 5.538953 3.515268 4.135301 1.637038 3.797863 2.830303 4.038018 3.711051 2.005189 2.016503 4.975602 5.747139 3.478110 2.866960 0.000000 3.681641 2.641770 4.734478 3.636441 5.230296 3.439934 4.265950 1.706594 4.635776 3.473972 5.236116 3.697134 3.370743 2.970119 4.506540 5.198089 2.140637 2.065145 1.614115 0.000000 3.125231 3.183570 2.629324 4.506401 3.549789 4.056977 5.762227 5.084660 2.239247 3.841487 3.613367 4.331034 4.350630 4.948637 3.106289 4.391844 5.636042 5.835637 5.413834 5.700975 0.000000 2.519429 2.683780 2.723654 3.874520 2.469363 4.471086 4.312550 4.873201 2.214777 4.065240 3.725153 2.945495 3.663527 3.861405 3.729049 5.208002 4.875802 4.790980 4.779694 5.091194 1.524324 0.000000 1.467613 2.300538 2.384278 2.383868 0.962565 4.842569 3.263700 4.832495 3.629670 4.775940 5.119575 1.772466 4.169242 3.681822 3.873342 5.405714 3.533549 3.538629 4.623976 4.434351 3.077262 1.882599 0.000000 4.177531 2.901185 4.408320 4.874239 5.977898 0.981396 6.235710 1.483945 3.296520 0.976502 3.504054 5.177089 3.320060 4.232018 3.232243 3.465451 4.487848 4.783708 2.843533 3.109817 4.447272 4.678659 5.099881 0.000000 4.243683 3.182999 4.594142 5.442246 5.221622 3.256608 5.272370 3.330697 0.992583 1.897945 0.962539 4.324840 1.832793 3.225449 4.293104 5.206242 5.459067 5.145536 3.282987 4.357629 3.179286 3.132816 4.322233 2.852039 0.000000 3.320019 3.103607 4.691569 3.585939 3.350515 5.497738 0.962148 4.374133 4.348073 5.018329 5.306498 0.986411 3.248084 1.860080 5.603534 6.935956 3.142608 1.969944 3.312661 3.407064 5.109785 3.753669 2.744910 5.291366 4.522194 0.000000 4.428727 3.312533 5.485135 5.103914 5.268594 4.363118 3.473019 2.925058 3.260784 3.286552 3.407142 3.256967 0.978993 0.976739 5.556921 6.561314 4.289884 3.326776 1.528276 2.924646 5.100262 4.246568 4.356513 3.713696 2.790120 2.812637 0.000000 3.470688 3.051949 2.798639 4.135493 5.263090 1.789456 7.069720 3.670922 4.030959 3.044071 4.917933 5.627615 5.192173 5.818228 0.972336 0.961096 4.766748 5.659760 4.983978 4.605875 3.601112 4.362612 4.690041 2.759877 4.262215 6.154802 5.685511 0.000000 3.386952 2.935038 4.629168 2.839803 4.590548 4.564603 3.597707 3.217786 5.416008 4.764279 6.305200 3.168218 4.301342 3.380053 4.916181 5.794918 0.971003 0.974153 2.903327 1.604755 6.061873 5.214577 4.003055 4.468375 5.377017 2.893588 3.764986 5.281132 0.000000 4.200107 2.939659 5.123827 4.415367 5.785288 3.101919 4.749283 1.046138 4.311144 2.856718 4.632686 4.193864 2.907753 2.927131 4.647936 5.221294 3.118079 2.915451 1.030629 1.015149 5.686900 5.209500 4.908908 2.516582 3.838976 3.882009 2.549232 4.574651 2.602485 0.000000 3.203500 3.112461 3.127819 4.609718 3.408170 4.299104 5.103407 4.954936 1.707541 3.771526 3.121372 3.792459 3.696098 4.263322 3.731108 5.073106 5.541525 5.487741 4.999111 5.480070 0.964285 0.977471 2.829346 4.493254 2.699707 4.508569 4.451089 4.205252 5.843893 5.433267 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:-.9812,-1.3733,-.1186;-.2502,-.1859,-.2718;-2.3699,-1.0737,-.2465;-.6148,-2.296,-1.1227;-1.1115,-2.7239,1.3863;-.8975,2.1199,-1.4949;2.5197,-2.2927,1.7457;1.1456,1.6996,-1.4619;-.6181,1.6846,1.8994;-.1135,2.6231,-.261;-.0337,3.0978,2.2276;1.0941,-1.8224,1.3009;1.6808,1.5527,1.4199;2.3849,.1647,1.2786;-2.5202,.457,-1.2525;-3.0616,1.3102,-2.429;1.1191,-1.7481,-1.8169;2.2289,-1.636,-.7822;2.3315,1.2093,-.4454;1.9612,.2137,-1.6608;-2.5186,.5014,1.8535;-1.3286,-.3946,2.1769;-.6757,-1.8812,1.224;-.0526,2.5445,-1.2324;.0478,2.3624,1.612;2.0603,-1.6642,1.1803;2.4841,1.1142,1.0722;-2.5035,1.3454,-1.6473;2.0139,-1.3897,-1.6999;2.0642,1.1994,-1.4407;-1.7188,.4755,2.3915; 0.5003707 0.4757203 0.4082580 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= 1.01D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99440135026 -1012.99440135 1 1.009875869217e+03 -4.669191475773e+03 1.512919783829e+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= 870000000 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 84.42% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.41D+01 1.03D+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= 2.58D+00 1.91D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.43D-02 1.45D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-04 9.09D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.73D-07 3.16D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.44D-10 1.05D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.72D-13 2.54D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.51D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.168 -2.018 94.425 0.947 -0.297 89.603 111.163 -0.733 112.548 2.050 -0.302 107.982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9681.200S Wed Mar 13 19:15:42 2024 -24.64811 -24.64358 -24.64100 -19.17743 -19.15932 -19.15121 -19.14171 -19.14133 -19.13949 -19.13786 -19.13621 -19.12930 -6.85883 -1.20216 -1.15808 -1.15655 -1.08450 -1.04973 -1.04417 -1.03193 -1.03046 -1.02820 -1.02247 -1.01932 -1.01342 -0.58724 -0.58587 -0.57300 -0.56827 -0.56257 -0.55490 -0.55273 -0.54955 -0.54390 -0.53950 -0.53038 -0.50577 -0.50068 -0.45883 -0.44812 -0.43904 -0.43339 -0.43102 -0.42106 -0.41675 -0.41308 -0.40757 -0.39672 -0.38714 -0.38646 -0.38588 -0.37253 -0.36895 -0.35487 -0.34796 -0.33760 -0.33684 -0.33578 -0.33495 -0.33321 -0.32761 -0.02557 -0.00096 0.01170 0.01594 0.03662 0.05676 0.06580 0.07290 0.08249 0.09151 0.09714 0.10982 0.12160 0.12504 0.12839 0.13200 0.13764 0.14160 0.15055 0.15724 0.16019 0.16308 0.16966 0.18074 0.18448 0.18739 0.18916 0.19265 0.20206 0.20867 0.21105 0.21726 0.22066 0.22280 0.22917 0.23559 0.23779 0.24219 0.24822 0.25049 0.25736 0.26086 0.26522 0.27545 0.27707 0.28217 0.28468 0.28493 0.29795 0.30066 0.30625 0.30949 0.31263 0.32582 0.33362 0.33897 0.35058 0.35525 0.36149 0.38211 0.39165 0.39965 0.40908 0.42452 0.43824 0.44472 0.45204 0.46337 0.47075 0.49016 0.49906 0.50574 0.50992 0.51460 0.52107 0.52546 0.53615 0.53729 0.54816 0.56587 0.56804 0.57743 0.58033 0.59263 0.59544 0.60732 0.61367 0.62085 0.63718 0.63947 0.64739 0.65339 0.66498 0.67135 0.68758 0.76449 0.92013 0.93832 0.95771 0.95803 0.96863 0.97458 0.98215 0.98978 0.99717 1.00928 1.01954 1.02218 1.03203 1.04130 1.04381 1.04695 1.05433 1.05704 1.06270 1.07543 1.07790 1.08094 1.09790 1.12036 1.12635 1.13144 1.13647 1.16006 1.18435 1.20267 1.24010 1.25850 1.26431 1.27080 1.28659 1.29610 1.30047 1.30470 1.32343 1.32701 1.34135 1.35132 1.36342 1.36797 1.37913 1.38728 1.39220 1.40164 1.41521 1.41602 1.42862 1.43730 1.45232 1.46019 1.47926 1.49712 1.50423 1.51585 1.52326 1.53010 1.54906 1.55687 1.56597 1.57607 1.58598 1.60030 1.61513 1.62787 1.63630 1.64482 1.67292 1.67875 1.69592 1.70117 1.72828 1.75764 1.76677 1.77497 1.78554 1.80026 1.81479 1.82435 1.84925 1.86313 1.88906 1.98661 2.00153 2.01996 2.02657 2.03304 2.04879 2.08323 2.15656 2.16999 2.18964 2.20264 2.21151 2.22875 2.25363 2.26718 2.27675 2.30743 2.32755 2.33425 2.35620 2.38306 2.39832 2.43380 2.44768 2.45175 2.47275 2.51123 2.54613 2.61225 2.64093 2.65635 2.66888 2.67164 2.68972 2.69628 2.72500 2.73834 2.76774 2.78989 2.81833 2.83975 2.85575 2.94164 3.04509 3.05983 3.07685 3.09365 3.10354 3.10642 3.11093 3.12256 3.12887 3.13110 3.14490 3.14883 3.15545 3.15993 3.16635 3.20692 3.22058 3.29125 3.29340 3.30570 3.31375 3.32452 3.32954 3.33872 3.34111 3.36008 3.50351 3.51600 3.66678 3.67352 3.67907 3.70575 3.72146 3.72730 3.75688 3.78514 3.80033 3.81798 3.82754 3.84794 3.85485 3.86580 3.86934 3.87502 3.88861 3.89337 3.89924 3.91344 3.91570 3.92890 3.93631 3.95263 3.96866 3.97488 4.09769 4.23616 4.24993 4.37159 4.65634 4.71577 4.95551 4.97801 4.99957 5.00519 5.01528 5.03298 5.04256 5.13196 5.19268 5.29114 5.37142 5.39038 5.39996 5.42350 5.43437 5.44518 5.49511 5.55918 5.62684 5.64692 5.65061 5.65587 5.67248 5.68110 5.69108 5.73849 5.75354 6.34018 6.38728 6.42418 6.43712 6.50820 6.55054 6.58720 6.63984 6.72065 14.57512 49.88212 49.88629 49.89181 49.89942 49.91597 49.92316 49.93281 49.95809 49.97881 66.84547 66.85114 66.88030 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 0.824696 -0.372665 -0.395192 -0.342973 0.292559 0.409986 0.304144 0.540501 0.452133 0.357933 0.305134 0.365601 0.368401 0.361034 0.306312 0.283526 0.283814 0.336866 0.482183 0.483805 0.264743 0.346808 -0.784551 -0.701358 -0.795116 -0.722261 -0.660869 -0.637537 -0.591777 -0.759840 -0.606040 -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 0.824696 -0.372665 -0.395192 -0.342973 -0.491993 0.066561 -0.037849 -0.052515 0.068565 -0.047698 0.028903 0.746649 0.005511 0.00000 -4.36039027e-01 -4.26405052e-01 1.15548404e+00 9.41678567e+01 -2.01833238e+00 9.44247643e+01 9.47258753e-01 -2.97435482e-01 8.96025468e+01 -1.8128 -0.0011 0.0003 0.0005 4.1138 4.7068 23.1091 52.1716 60.4474 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 23.0819 52.1409 60.4461 75.7497 78.7040 84.5588 90.3424 98.1812 111.2456 117.3012 133.3244 154.6271 160.2222 165.4658 174.3088 181.4344 194.4496 200.8904 211.9236 225.0576 238.9224 292.5911 296.5436 315.0287 324.9612 336.4031 345.1012 350.2034 361.3369 388.2134 390.3176 412.0293 440.6217 455.0616 464.8131 486.6691 502.1269 517.6583 563.2306 596.1604 600.8255 641.4988 664.2746 695.7769 711.0576 745.5726 780.1628 805.0136 817.4805 828.4113 844.8988 932.3334 958.0527 981.7732 995.0944 1021.1109 1041.7727 1048.3737 1171.5045 1393.5487 1634.8910 1656.8615 1659.6524 1683.8058 1698.0382 1711.5939 1730.5681 1771.4031 1886.4679 2368.5795 2654.2496 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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:.4015,-1.5512,.4699;-.1751,-.3427,.0518;.0234,-1.7927,1.8239;-.0684,-2.6116,-.3354;2.32,-2.1931,.5839;-2.3262,.98,.9767;2.8095,-.5005,-2.6404;-1.918,1.294,-1.045;.9355,1.9805,1.3622;-1.3583,2.1389,.6442;.6801,3.5194,1.2475;2.07,-.7261,-1.2791;.7845,2.4334,-.9408;1.3218,1.407,-1.9898;-1.5517,-.8971,2.1317;-3.0269,-.7804,2.5957;-.759,-1.8354,-1.9813;.2295,-.9845,-2.7648;-.6799,1.641,-2.0581;-1.3796,.1974,-2.2365;1.2182,.3192,2.8367;2.0087,.0533,1.5608;1.8547,-1.3827,.3532;-2.1909,1.7225,.3493;.4511,2.6756,.845;1.9874,-.3201,-2.1742;.7385,2.1835,-1.8863;-2.2861,-.2718,2.2548;-.7211,-1.1891,-2.705;-1.5952,1.168,-2.032;1.7899,.7612,2.1983; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:.4015,-1.5512,.4699;-.1751,-.3427,.0518;.0234,-1.7927,1.8239;-.0684,-2.6116,-.3354;2.32,-2.1931,.5839;-2.3262,.98,.9767;2.8095,-.5005,-2.6404;-1.918,1.294,-1.045;.9355,1.9805,1.3622;-1.3583,2.1389,.6442;.6801,3.5194,1.2475;2.07,-.7261,-1.2791;.7845,2.4334,-.9408;1.3218,1.407,-1.9898;-1.5517,-.8971,2.1317;-3.0269,-.7804,2.5957;-.759,-1.8354,-1.9813;.2295,-.9845,-2.7648;-.6799,1.641,-2.0581;-1.3796,.1974,-2.2365;1.2182,.3192,2.8367;2.0087,.0533,1.5608;1.8547,-1.3827,.3532;-2.1909,1.7225,.3493;.4511,2.6756,.845;1.9874,-.3201,-2.1742;.7385,2.1835,-1.8863;-2.2861,-.2718,2.2548;-.7211,-1.1891,-2.705;-1.5952,1.168,-2.032;1.7899,.7612,2.1983; 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/ CONF15 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 1133.4375357769 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) -0.0361144001 0.000000 1.402740 0.000000 1.426328 2.298228 0.000000 1.412066 2.304192 2.311225 0.000000 2.026322 3.151637 2.640595 2.593277 0.000000 3.755470 2.689206 3.731691 4.440558 5.640032 0.000000 4.071512 4.022582 5.418718 4.248853 3.674340 6.453692 0.000000 3.971178 2.630517 4.639698 4.379336 5.724893 2.086177 5.302387 0.000000 3.681670 2.889343 3.909255 4.997814 4.465661 3.433440 5.068366 3.795878 0.000000 4.091939 2.812337 4.331030 5.019059 5.683316 1.546109 5.926662 1.969848 2.408797 0.000000 5.137438 4.132449 5.383434 6.376177 5.980172 3.944594 5.984118 4.118041 1.564104 2.534747 0.000000 2.554153 2.637937 3.867085 3.003063 2.384339 5.227338 1.565623 4.476603 3.948343 4.864174 5.132232 0.000000 4.244314 3.100516 5.107113 5.152339 5.107582 3.932606 3.949302 2.934739 2.351999 2.681496 2.445225 3.427773 0.000000 3.955787 3.077419 5.144678 4.562809 4.536616 4.721204 2.505002 3.376694 3.422552 3.828341 3.918408 2.369626 1.562846 0.000000 2.646572 2.555051 1.837872 3.350612 4.366491 2.336062 6.476971 3.876372 3.880658 3.386356 5.026761 4.977891 5.098105 5.527449 0.000000 4.106916 3.846495 3.305239 4.549452 5.885001 2.492225 7.845970 4.334407 4.984509 3.887804 5.835056 6.402730 6.112471 6.687495 1.550818 0.000000 2.726913 2.588944 3.885031 1.946377 4.023489 4.374019 3.866589 3.466035 5.349020 4.800771 6.416402 3.118737 4.656998 3.852656 4.292539 5.215906 0.000000 3.288543 2.917046 4.663894 2.939109 4.128567 4.938537 2.628011 3.572302 5.130559 4.888548 6.048740 2.379445 3.913727 2.741052 5.211181 6.275418 1.521475 0.000000 4.213136 2.939698 5.230147 4.628858 5.538953 3.515268 4.135301 1.637038 3.797863 2.830303 4.038018 3.711051 2.005189 2.016503 4.975602 5.747139 3.478110 2.866960 0.000000 3.681641 2.641770 4.734478 3.636441 5.230296 3.439934 4.265950 1.706594 4.635776 3.473972 5.236116 3.697134 3.370743 2.970119 4.506540 5.198089 2.140637 2.065145 1.614115 0.000000 3.125231 3.183570 2.629324 4.506401 3.549789 4.056977 5.762227 5.084660 2.239247 3.841487 3.613367 4.331034 4.350630 4.948637 3.106289 4.391844 5.636042 5.835637 5.413834 5.700975 0.000000 2.519429 2.683780 2.723654 3.874520 2.469363 4.471086 4.312550 4.873201 2.214777 4.065240 3.725153 2.945495 3.663527 3.861405 3.729049 5.208002 4.875802 4.790980 4.779694 5.091194 1.524324 0.000000 1.467613 2.300538 2.384278 2.383868 0.962565 4.842569 3.263700 4.832495 3.629670 4.775940 5.119575 1.772466 4.169242 3.681822 3.873342 5.405714 3.533549 3.538629 4.623976 4.434351 3.077262 1.882599 0.000000 4.177531 2.901185 4.408320 4.874239 5.977898 0.981396 6.235710 1.483945 3.296520 0.976502 3.504054 5.177089 3.320060 4.232018 3.232243 3.465451 4.487848 4.783708 2.843533 3.109817 4.447272 4.678659 5.099881 0.000000 4.243683 3.182999 4.594142 5.442246 5.221622 3.256608 5.272370 3.330697 0.992583 1.897945 0.962539 4.324840 1.832793 3.225449 4.293104 5.206242 5.459067 5.145536 3.282987 4.357629 3.179286 3.132816 4.322233 2.852039 0.000000 3.320019 3.103607 4.691569 3.585939 3.350515 5.497738 0.962148 4.374133 4.348073 5.018329 5.306498 0.986411 3.248084 1.860080 5.603534 6.935956 3.142608 1.969944 3.312661 3.407064 5.109785 3.753669 2.744910 5.291366 4.522194 0.000000 4.428727 3.312533 5.485135 5.103914 5.268594 4.363118 3.473019 2.925058 3.260784 3.286552 3.407142 3.256967 0.978993 0.976739 5.556921 6.561314 4.289884 3.326776 1.528276 2.924646 5.100262 4.246568 4.356513 3.713696 2.790120 2.812637 0.000000 3.470688 3.051949 2.798639 4.135493 5.263090 1.789456 7.069720 3.670922 4.030959 3.044071 4.917933 5.627615 5.192173 5.818228 0.972336 0.961096 4.766748 5.659760 4.983978 4.605875 3.601112 4.362612 4.690041 2.759877 4.262215 6.154802 5.685511 0.000000 3.386952 2.935038 4.629168 2.839803 4.590548 4.564603 3.597707 3.217786 5.416008 4.764279 6.305200 3.168218 4.301342 3.380053 4.916181 5.794918 0.971003 0.974153 2.903327 1.604755 6.061873 5.214577 4.003055 4.468375 5.377017 2.893588 3.764986 5.281132 0.000000 4.200107 2.939659 5.123827 4.415367 5.785288 3.101919 4.749283 1.046138 4.311144 2.856718 4.632686 4.193864 2.907753 2.927131 4.647936 5.221294 3.118079 2.915451 1.030629 1.015149 5.686900 5.209500 4.908908 2.516582 3.838976 3.882009 2.549232 4.574651 2.602485 0.000000 3.203500 3.112461 3.127819 4.609718 3.408170 4.299104 5.103407 4.954936 1.707541 3.771526 3.121372 3.792459 3.696098 4.263322 3.731108 5.073106 5.541525 5.487741 4.999111 5.480070 0.964285 0.977471 2.829346 4.493254 2.699707 4.508569 4.451089 4.205252 5.843893 5.433267 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:-.9812,-1.3733,-.1186;-.2502,-.1859,-.2718;-2.3699,-1.0737,-.2465;-.6148,-2.296,-1.1227;-1.1115,-2.7239,1.3863;-.8975,2.1199,-1.4949;2.5197,-2.2927,1.7457;1.1456,1.6996,-1.4619;-.6181,1.6846,1.8994;-.1135,2.6231,-.261;-.0337,3.0978,2.2276;1.0941,-1.8224,1.3009;1.6808,1.5527,1.4199;2.3849,.1647,1.2786;-2.5202,.457,-1.2525;-3.0616,1.3102,-2.429;1.1191,-1.7481,-1.8169;2.2289,-1.636,-.7822;2.3315,1.2093,-.4454;1.9612,.2137,-1.6608;-2.5186,.5014,1.8535;-1.3286,-.3946,2.1769;-.6757,-1.8812,1.224;-.0526,2.5445,-1.2324;.0478,2.3624,1.612;2.0603,-1.6642,1.1803;2.4841,1.1142,1.0722;-2.5035,1.3454,-1.6473;2.0139,-1.3897,-1.6999;2.0642,1.1994,-1.4407;-1.7188,.4755,2.3915; 0.5003707 0.4757203 0.4082580 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= 1.01D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99440135028 -1012.99440135 1 1.009875870563e+03 -4.669191481525e+03 1.512919788235e+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. PT88.900S Wed Mar 13 19:15:53 2024 -24.64811 -24.64358 -24.64100 -19.17743 -19.15932 -19.15121 -19.14171 -19.14133 -19.13949 -19.13786 -19.13621 -19.12931 -6.85883 -1.20216 -1.15808 -1.15655 -1.08450 -1.04973 -1.04417 -1.03193 -1.03046 -1.02820 -1.02247 -1.01932 -1.01342 -0.58724 -0.58587 -0.57300 -0.56827 -0.56257 -0.55490 -0.55273 -0.54955 -0.54390 -0.53950 -0.53038 -0.50577 -0.50068 -0.45883 -0.44812 -0.43904 -0.43339 -0.43102 -0.42105 -0.41675 -0.41308 -0.40757 -0.39672 -0.38714 -0.38646 -0.38588 -0.37253 -0.36895 -0.35487 -0.34796 -0.33760 -0.33684 -0.33578 -0.33495 -0.33321 -0.32761 -0.02557 -0.00096 0.01170 0.01594 0.03662 0.05676 0.06580 0.07290 0.08249 0.09151 0.09714 0.10982 0.12160 0.12504 0.12839 0.13200 0.13764 0.14160 0.15055 0.15724 0.16019 0.16308 0.16966 0.18074 0.18448 0.18739 0.18916 0.19265 0.20206 0.20867 0.21105 0.21726 0.22066 0.22280 0.22917 0.23559 0.23779 0.24219 0.24822 0.25049 0.25736 0.26086 0.26522 0.27545 0.27707 0.28217 0.28468 0.28493 0.29795 0.30066 0.30625 0.30949 0.31263 0.32582 0.33362 0.33897 0.35058 0.35525 0.36149 0.38211 0.39165 0.39965 0.40908 0.42452 0.43824 0.44472 0.45204 0.46337 0.47075 0.49016 0.49906 0.50574 0.50992 0.51460 0.52107 0.52546 0.53615 0.53729 0.54816 0.56587 0.56804 0.57743 0.58033 0.59263 0.59544 0.60732 0.61367 0.62085 0.63718 0.63947 0.64739 0.65339 0.66498 0.67135 0.68758 0.76449 0.92013 0.93832 0.95771 0.95803 0.96863 0.97458 0.98215 0.98978 0.99717 1.00928 1.01954 1.02218 1.03203 1.04130 1.04381 1.04695 1.05433 1.05704 1.06270 1.07543 1.07790 1.08094 1.09790 1.12036 1.12635 1.13144 1.13647 1.16006 1.18435 1.20267 1.24010 1.25850 1.26431 1.27080 1.28659 1.29610 1.30047 1.30470 1.32343 1.32701 1.34135 1.35132 1.36342 1.36797 1.37913 1.38728 1.39220 1.40164 1.41521 1.41603 1.42862 1.43730 1.45232 1.46019 1.47926 1.49712 1.50423 1.51585 1.52326 1.53010 1.54906 1.55687 1.56597 1.57607 1.58598 1.60030 1.61513 1.62787 1.63630 1.64482 1.67292 1.67875 1.69592 1.70117 1.72828 1.75764 1.76677 1.77497 1.78554 1.80026 1.81479 1.82435 1.84925 1.86313 1.88906 1.98661 2.00153 2.01996 2.02657 2.03304 2.04879 2.08323 2.15656 2.16999 2.18964 2.20264 2.21151 2.22875 2.25363 2.26718 2.27675 2.30743 2.32755 2.33425 2.35620 2.38306 2.39832 2.43380 2.44768 2.45175 2.47275 2.51123 2.54613 2.61225 2.64093 2.65635 2.66888 2.67164 2.68972 2.69628 2.72500 2.73834 2.76774 2.78989 2.81833 2.83975 2.85575 2.94164 3.04509 3.05983 3.07685 3.09365 3.10354 3.10642 3.11093 3.12256 3.12887 3.13110 3.14490 3.14883 3.15545 3.15993 3.16635 3.20692 3.22058 3.29125 3.29340 3.30570 3.31375 3.32452 3.32954 3.33872 3.34111 3.36008 3.50351 3.51600 3.66678 3.67352 3.67907 3.70575 3.72146 3.72730 3.75688 3.78514 3.80033 3.81798 3.82754 3.84794 3.85485 3.86580 3.86934 3.87502 3.88861 3.89337 3.89924 3.91344 3.91570 3.92890 3.93631 3.95263 3.96866 3.97488 4.09769 4.23616 4.24993 4.37159 4.65634 4.71577 4.95551 4.97801 4.99957 5.00519 5.01528 5.03298 5.04256 5.13196 5.19268 5.29114 5.37142 5.39038 5.39996 5.42350 5.43437 5.44518 5.49511 5.55918 5.62684 5.64692 5.65061 5.65587 5.67248 5.68110 5.69108 5.73849 5.75354 6.34018 6.38728 6.42418 6.43712 6.50820 6.55054 6.58720 6.63984 6.72065 14.57512 49.88212 49.88629 49.89181 49.89942 49.91597 49.92316 49.93281 49.95809 49.97881 66.84547 66.85114 66.88030 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 0.824697 -0.372665 -0.395192 -0.342973 0.292558 0.409987 0.304144 0.540501 0.452133 0.357933 0.305134 0.365601 0.368401 0.361034 0.306312 0.283526 0.283814 0.336866 0.482183 0.483805 0.264743 0.346808 -0.784551 -0.701358 -0.795116 -0.722261 -0.660870 -0.637537 -0.591777 -0.759840 -0.606041 -0.00000 -1.1083 -1.0838 2.9369 3.3209 -81.7425 -75.9074 -77.6885 -7.5064 9.0296 -4.3040 -3.2963 2.5387 0.7577 -7.5064 9.0296 -4.3040 -39.0199 -19.3676 -15.7283 1.9075 -15.0574 -2.5115 -18.5760 3.1250 59.1328 -4.4180 -1440.0072 -1262.9659 -995.8931 -89.7551 92.0421 -10.3845 39.3347 133.3614 -12.2468 -461.7539 -377.6226 -330.3573 -77.8497 19.2630 -35.0509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944014 RMSD=3.049e-09 Dipole=1.1783524,-0.0734131,0.5596354 Quadrupole=4.8793812,-2.3557847,-2.5235965,-0.032935,-8.2135588,2.4636387 PG=C01 [X(B1F3H18O9)] 0 0.4014566308 -1.5512064088 0.4699324198 0 -0.1751194302 -0.3427257344 0.0518235835 0 0.0233596139 -1.7926563901 1.8238729212 0 -0.0684447523 -2.6116355392 -0.3354335332 0 2.3200363871 -2.1931196144 0.5838542417 0 -2.3261559704 0.9799812007 0.9766574715 0 2.809508828 -0.5004551328 -2.6404403246 0 -1.9180253469 1.2940278847 -1.0449598809 0 0.9355496297 1.9805456452 1.3622148883 0 -1.3582757288 2.1389081705 0.6441693497 0 0.6801474565 3.5193887154 1.2475337502 0 2.0699702289 -0.7261340038 -1.2790710814 0 0.7844985983 2.4334201188 -0.9408240126 0 1.3218286044 1.4070180819 -1.9897575498 0 -1.551749281 -0.8970834056 2.1316940754 0 -3.0269213073 -0.7803806158 2.595681174 0 -0.7589727452 -1.8353815934 -1.9813330916 0 0.2294565234 -0.9844950384 -2.7648426702 0 -0.6798877866 1.6409807856 -2.0581394063 0 -1.379552388 0.197369639 -2.2365350412 0 1.2182152274 0.3191695822 2.8367172286 0 2.0086704342 0.0533126549 1.5607604892 0 1.8546814143 -1.3827143348 0.3531627679 0 -2.1908748848 1.7224829175 0.3493395719 0 0.4510978257 2.6755741255 0.8450471523 0 1.9874125666 -0.3200788953 -2.1742306053 0 0.7384609673 2.1835434732 -1.886270969 0 -2.2860941918 -0.2717687184 2.2548091149 0 -0.7210916698 -1.1890689181 -2.7049979973 0 -1.5952236486 1.1680377596 -2.0320418714 0 1.7899161952 0.7612305884 2.1982928345 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4015,-1.5512,.4699;-.1751,-.3427,.0518;.0234,-1.7927,1.8239;-.0684,-2.6116,-.3354;2.32,-2.1931,.5839;-2.3262,.98,.9767;2.8095,-.5005,-2.6404;-1.918,1.294,-1.045;.9355,1.9805,1.3622;-1.3583,2.1389,.6442;.6801,3.5194,1.2475;2.07,-.7261,-1.2791;.7845,2.4334,-.9408;1.3218,1.407,-1.9898;-1.5517,-.8971,2.1317;-3.0269,-.7804,2.5957;-.759,-1.8354,-1.9813;.2295,-.9845,-2.7648;-.6799,1.641,-2.0581;-1.3796,.1974,-2.2365;1.2182,.3192,2.8367;2.0087,.0533,1.5608;1.8547,-1.3827,.3532;-2.1909,1.7225,.3493;.4511,2.6756,.845;1.9874,-.3201,-2.1742;.7385,2.1835,-1.8863;-2.2861,-.2718,2.2548;-.7211,-1.1891,-2.705;-1.5952,1.168,-2.032;1.7899,.7612,2.1983; 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/ CONF15 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 1133.4375357769 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) -0.0361144001 0.000000 1.402740 0.000000 1.426328 2.298228 0.000000 1.412066 2.304192 2.311225 0.000000 2.026322 3.151637 2.640595 2.593277 0.000000 3.755470 2.689206 3.731691 4.440558 5.640032 0.000000 4.071512 4.022582 5.418718 4.248853 3.674340 6.453692 0.000000 3.971178 2.630517 4.639698 4.379336 5.724893 2.086177 5.302387 0.000000 3.681670 2.889343 3.909255 4.997814 4.465661 3.433440 5.068366 3.795878 0.000000 4.091939 2.812337 4.331030 5.019059 5.683316 1.546109 5.926662 1.969848 2.408797 0.000000 5.137438 4.132449 5.383434 6.376177 5.980172 3.944594 5.984118 4.118041 1.564104 2.534747 0.000000 2.554153 2.637937 3.867085 3.003063 2.384339 5.227338 1.565623 4.476603 3.948343 4.864174 5.132232 0.000000 4.244314 3.100516 5.107113 5.152339 5.107582 3.932606 3.949302 2.934739 2.351999 2.681496 2.445225 3.427773 0.000000 3.955787 3.077419 5.144678 4.562809 4.536616 4.721204 2.505002 3.376694 3.422552 3.828341 3.918408 2.369626 1.562846 0.000000 2.646572 2.555051 1.837872 3.350612 4.366491 2.336062 6.476971 3.876372 3.880658 3.386356 5.026761 4.977891 5.098105 5.527449 0.000000 4.106916 3.846495 3.305239 4.549452 5.885001 2.492225 7.845970 4.334407 4.984509 3.887804 5.835056 6.402730 6.112471 6.687495 1.550818 0.000000 2.726913 2.588944 3.885031 1.946377 4.023489 4.374019 3.866589 3.466035 5.349020 4.800771 6.416402 3.118737 4.656998 3.852656 4.292539 5.215906 0.000000 3.288543 2.917046 4.663894 2.939109 4.128567 4.938537 2.628011 3.572302 5.130559 4.888548 6.048740 2.379445 3.913727 2.741052 5.211181 6.275418 1.521475 0.000000 4.213136 2.939698 5.230147 4.628858 5.538953 3.515268 4.135301 1.637038 3.797863 2.830303 4.038018 3.711051 2.005189 2.016503 4.975602 5.747139 3.478110 2.866960 0.000000 3.681641 2.641770 4.734478 3.636441 5.230296 3.439934 4.265950 1.706594 4.635776 3.473972 5.236116 3.697134 3.370743 2.970119 4.506540 5.198089 2.140637 2.065145 1.614115 0.000000 3.125231 3.183570 2.629324 4.506401 3.549789 4.056977 5.762227 5.084660 2.239247 3.841487 3.613367 4.331034 4.350630 4.948637 3.106289 4.391844 5.636042 5.835637 5.413834 5.700975 0.000000 2.519429 2.683780 2.723654 3.874520 2.469363 4.471086 4.312550 4.873201 2.214777 4.065240 3.725153 2.945495 3.663527 3.861405 3.729049 5.208002 4.875802 4.790980 4.779694 5.091194 1.524324 0.000000 1.467613 2.300538 2.384278 2.383868 0.962565 4.842569 3.263700 4.832495 3.629670 4.775940 5.119575 1.772466 4.169242 3.681822 3.873342 5.405714 3.533549 3.538629 4.623976 4.434351 3.077262 1.882599 0.000000 4.177531 2.901185 4.408320 4.874239 5.977898 0.981396 6.235710 1.483945 3.296520 0.976502 3.504054 5.177089 3.320060 4.232018 3.232243 3.465451 4.487848 4.783708 2.843533 3.109817 4.447272 4.678659 5.099881 0.000000 4.243683 3.182999 4.594142 5.442246 5.221622 3.256608 5.272370 3.330697 0.992583 1.897945 0.962539 4.324840 1.832793 3.225449 4.293104 5.206242 5.459067 5.145536 3.282987 4.357629 3.179286 3.132816 4.322233 2.852039 0.000000 3.320019 3.103607 4.691569 3.585939 3.350515 5.497738 0.962148 4.374133 4.348073 5.018329 5.306498 0.986411 3.248084 1.860080 5.603534 6.935956 3.142608 1.969944 3.312661 3.407064 5.109785 3.753669 2.744910 5.291366 4.522194 0.000000 4.428727 3.312533 5.485135 5.103914 5.268594 4.363118 3.473019 2.925058 3.260784 3.286552 3.407142 3.256967 0.978993 0.976739 5.556921 6.561314 4.289884 3.326776 1.528276 2.924646 5.100262 4.246568 4.356513 3.713696 2.790120 2.812637 0.000000 3.470688 3.051949 2.798639 4.135493 5.263090 1.789456 7.069720 3.670922 4.030959 3.044071 4.917933 5.627615 5.192173 5.818228 0.972336 0.961096 4.766748 5.659760 4.983978 4.605875 3.601112 4.362612 4.690041 2.759877 4.262215 6.154802 5.685511 0.000000 3.386952 2.935038 4.629168 2.839803 4.590548 4.564603 3.597707 3.217786 5.416008 4.764279 6.305200 3.168218 4.301342 3.380053 4.916181 5.794918 0.971003 0.974153 2.903327 1.604755 6.061873 5.214577 4.003055 4.468375 5.377017 2.893588 3.764986 5.281132 0.000000 4.200107 2.939659 5.123827 4.415367 5.785288 3.101919 4.749283 1.046138 4.311144 2.856718 4.632686 4.193864 2.907753 2.927131 4.647936 5.221294 3.118079 2.915451 1.030629 1.015149 5.686900 5.209500 4.908908 2.516582 3.838976 3.882009 2.549232 4.574651 2.602485 0.000000 3.203500 3.112461 3.127819 4.609718 3.408170 4.299104 5.103407 4.954936 1.707541 3.771526 3.121372 3.792459 3.696098 4.263322 3.731108 5.073106 5.541525 5.487741 4.999111 5.480070 0.964285 0.977471 2.829346 4.493254 2.699707 4.508569 4.451089 4.205252 5.843893 5.433267 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:-.9812,-1.3733,-.1186;-.2502,-.1859,-.2718;-2.3699,-1.0737,-.2465;-.6148,-2.296,-1.1227;-1.1115,-2.7239,1.3863;-.8975,2.1199,-1.4949;2.5197,-2.2927,1.7457;1.1456,1.6996,-1.4619;-.6181,1.6846,1.8994;-.1135,2.6231,-.261;-.0337,3.0978,2.2276;1.0941,-1.8224,1.3009;1.6808,1.5527,1.4199;2.3849,.1647,1.2786;-2.5202,.457,-1.2525;-3.0616,1.3102,-2.429;1.1191,-1.7481,-1.8169;2.2289,-1.636,-.7822;2.3315,1.2093,-.4454;1.9612,.2137,-1.6608;-2.5186,.5014,1.8535;-1.3286,-.3946,2.1769;-.6757,-1.8812,1.224;-.0526,2.5445,-1.2324;.0478,2.3624,1.612;2.0603,-1.6642,1.1803;2.4841,1.1142,1.0722;-2.5035,1.3454,-1.6473;2.0139,-1.3897,-1.6999;2.0642,1.1994,-1.4407;-1.7188,.4755,2.3915; 0.5003707 0.4757203 0.4082580 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= 1.01D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99440135028 -1012.99440135 1 1.009875870563e+03 -4.669191481525e+03 1.512919788235e+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. 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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 0.824697 -0.372665 -0.395192 -0.342973 0.292558 0.409987 0.304144 0.540501 0.452133 0.357933 0.305134 0.365601 0.368401 0.361034 0.306312 0.283526 0.283814 0.336866 0.482183 0.483805 0.264743 0.346808 -0.784551 -0.701358 -0.795116 -0.722261 -0.660870 -0.637537 -0.591777 -0.759840 -0.606041 -0.00000 -1.1083 -1.0838 2.9369 3.3209 -81.7425 -75.9074 -77.6885 -7.5064 9.0296 -4.3040 -3.2963 2.5387 0.7577 -7.5064 9.0296 -4.3040 -39.0199 -19.3676 -15.7283 1.9075 -15.0574 -2.5115 -18.5760 3.1250 59.1328 -4.4180 -1440.0072 -1262.9659 -995.8931 -89.7551 92.0421 -10.3845 39.3347 133.3614 -12.2468 -461.7539 -377.6226 -330.3573 -77.8497 19.2630 -35.0509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944014 RMSD=3.048e-09 Dipole=1.1783524,-0.0734131,0.5596354 Quadrupole=4.8793812,-2.3557847,-2.5235965,-0.032935,-8.2135588,2.4636387 PG=C01 [X(B1F3H18O9)] 0 0.4014566308 -1.5512064088 0.4699324198 0 -0.1751194302 -0.3427257344 0.0518235835 0 0.0233596139 -1.7926563901 1.8238729212 0 -0.0684447523 -2.6116355392 -0.3354335332 0 2.3200363871 -2.1931196144 0.5838542417 0 -2.3261559704 0.9799812007 0.9766574715 0 2.809508828 -0.5004551328 -2.6404403246 0 -1.9180253469 1.2940278847 -1.0449598809 0 0.9355496297 1.9805456452 1.3622148883 0 -1.3582757288 2.1389081705 0.6441693497 0 0.6801474565 3.5193887154 1.2475337502 0 2.0699702289 -0.7261340038 -1.2790710814 0 0.7844985983 2.4334201188 -0.9408240126 0 1.3218286044 1.4070180819 -1.9897575498 0 -1.551749281 -0.8970834056 2.1316940754 0 -3.0269213073 -0.7803806158 2.595681174 0 -0.7589727452 -1.8353815934 -1.9813330916 0 0.2294565234 -0.9844950384 -2.7648426702 0 -0.6798877866 1.6409807856 -2.0581394063 0 -1.379552388 0.197369639 -2.2365350412 0 1.2182152274 0.3191695822 2.8367172286 0 2.0086704342 0.0533126549 1.5607604892 0 1.8546814143 -1.3827143348 0.3531627679 0 -2.1908748848 1.7224829175 0.3493395719 0 0.4510978257 2.6755741255 0.8450471523 0 1.9874125666 -0.3200788953 -2.1742306053 0 0.7384609673 2.1835434732 -1.886270969 0 -2.2860941918 -0.2717687184 2.2548091149 0 -0.7210916698 -1.1890689181 -2.7049979973 0 -1.5952236486 1.1680377596 -2.0320418714 0 1.7899161952 0.7612305884 2.1982928345 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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:.4015,-1.5512,.4699;-.1751,-.3427,.0518;.0234,-1.7927,1.8239;-.0684,-2.6116,-.3354;2.32,-2.1931,.5839;-2.3262,.98,.9767;2.8095,-.5005,-2.6404;-1.918,1.294,-1.045;.9355,1.9805,1.3622;-1.3583,2.1389,.6442;.6801,3.5194,1.2475;2.07,-.7261,-1.2791;.7845,2.4334,-.9408;1.3218,1.407,-1.9898;-1.5517,-.8971,2.1317;-3.0269,-.7804,2.5957;-.759,-1.8354,-1.9813;.2295,-.9845,-2.7648;-.6799,1.641,-2.0581;-1.3796,.1974,-2.2365;1.2182,.3192,2.8367;2.0087,.0533,1.5608;1.8547,-1.3827,.3532;-2.1909,1.7225,.3493;.4511,2.6756,.845;1.9874,-.3201,-2.1742;.7385,2.1835,-1.8863;-2.2861,-.2718,2.2548;-.7211,-1.1891,-2.705;-1.5952,1.168,-2.032;1.7899,.7612,2.1983; 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/ CONF15 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 1133.4375357769 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) -0.0361144001 0.000000 1.402740 0.000000 1.426328 2.298228 0.000000 1.412066 2.304192 2.311225 0.000000 2.026322 3.151637 2.640595 2.593277 0.000000 3.755470 2.689206 3.731691 4.440558 5.640032 0.000000 4.071512 4.022582 5.418718 4.248853 3.674340 6.453692 0.000000 3.971178 2.630517 4.639698 4.379336 5.724893 2.086177 5.302387 0.000000 3.681670 2.889343 3.909255 4.997814 4.465661 3.433440 5.068366 3.795878 0.000000 4.091939 2.812337 4.331030 5.019059 5.683316 1.546109 5.926662 1.969848 2.408797 0.000000 5.137438 4.132449 5.383434 6.376177 5.980172 3.944594 5.984118 4.118041 1.564104 2.534747 0.000000 2.554153 2.637937 3.867085 3.003063 2.384339 5.227338 1.565623 4.476603 3.948343 4.864174 5.132232 0.000000 4.244314 3.100516 5.107113 5.152339 5.107582 3.932606 3.949302 2.934739 2.351999 2.681496 2.445225 3.427773 0.000000 3.955787 3.077419 5.144678 4.562809 4.536616 4.721204 2.505002 3.376694 3.422552 3.828341 3.918408 2.369626 1.562846 0.000000 2.646572 2.555051 1.837872 3.350612 4.366491 2.336062 6.476971 3.876372 3.880658 3.386356 5.026761 4.977891 5.098105 5.527449 0.000000 4.106916 3.846495 3.305239 4.549452 5.885001 2.492225 7.845970 4.334407 4.984509 3.887804 5.835056 6.402730 6.112471 6.687495 1.550818 0.000000 2.726913 2.588944 3.885031 1.946377 4.023489 4.374019 3.866589 3.466035 5.349020 4.800771 6.416402 3.118737 4.656998 3.852656 4.292539 5.215906 0.000000 3.288543 2.917046 4.663894 2.939109 4.128567 4.938537 2.628011 3.572302 5.130559 4.888548 6.048740 2.379445 3.913727 2.741052 5.211181 6.275418 1.521475 0.000000 4.213136 2.939698 5.230147 4.628858 5.538953 3.515268 4.135301 1.637038 3.797863 2.830303 4.038018 3.711051 2.005189 2.016503 4.975602 5.747139 3.478110 2.866960 0.000000 3.681641 2.641770 4.734478 3.636441 5.230296 3.439934 4.265950 1.706594 4.635776 3.473972 5.236116 3.697134 3.370743 2.970119 4.506540 5.198089 2.140637 2.065145 1.614115 0.000000 3.125231 3.183570 2.629324 4.506401 3.549789 4.056977 5.762227 5.084660 2.239247 3.841487 3.613367 4.331034 4.350630 4.948637 3.106289 4.391844 5.636042 5.835637 5.413834 5.700975 0.000000 2.519429 2.683780 2.723654 3.874520 2.469363 4.471086 4.312550 4.873201 2.214777 4.065240 3.725153 2.945495 3.663527 3.861405 3.729049 5.208002 4.875802 4.790980 4.779694 5.091194 1.524324 0.000000 1.467613 2.300538 2.384278 2.383868 0.962565 4.842569 3.263700 4.832495 3.629670 4.775940 5.119575 1.772466 4.169242 3.681822 3.873342 5.405714 3.533549 3.538629 4.623976 4.434351 3.077262 1.882599 0.000000 4.177531 2.901185 4.408320 4.874239 5.977898 0.981396 6.235710 1.483945 3.296520 0.976502 3.504054 5.177089 3.320060 4.232018 3.232243 3.465451 4.487848 4.783708 2.843533 3.109817 4.447272 4.678659 5.099881 0.000000 4.243683 3.182999 4.594142 5.442246 5.221622 3.256608 5.272370 3.330697 0.992583 1.897945 0.962539 4.324840 1.832793 3.225449 4.293104 5.206242 5.459067 5.145536 3.282987 4.357629 3.179286 3.132816 4.322233 2.852039 0.000000 3.320019 3.103607 4.691569 3.585939 3.350515 5.497738 0.962148 4.374133 4.348073 5.018329 5.306498 0.986411 3.248084 1.860080 5.603534 6.935956 3.142608 1.969944 3.312661 3.407064 5.109785 3.753669 2.744910 5.291366 4.522194 0.000000 4.428727 3.312533 5.485135 5.103914 5.268594 4.363118 3.473019 2.925058 3.260784 3.286552 3.407142 3.256967 0.978993 0.976739 5.556921 6.561314 4.289884 3.326776 1.528276 2.924646 5.100262 4.246568 4.356513 3.713696 2.790120 2.812637 0.000000 3.470688 3.051949 2.798639 4.135493 5.263090 1.789456 7.069720 3.670922 4.030959 3.044071 4.917933 5.627615 5.192173 5.818228 0.972336 0.961096 4.766748 5.659760 4.983978 4.605875 3.601112 4.362612 4.690041 2.759877 4.262215 6.154802 5.685511 0.000000 3.386952 2.935038 4.629168 2.839803 4.590548 4.564603 3.597707 3.217786 5.416008 4.764279 6.305200 3.168218 4.301342 3.380053 4.916181 5.794918 0.971003 0.974153 2.903327 1.604755 6.061873 5.214577 4.003055 4.468375 5.377017 2.893588 3.764986 5.281132 0.000000 4.200107 2.939659 5.123827 4.415367 5.785288 3.101919 4.749283 1.046138 4.311144 2.856718 4.632686 4.193864 2.907753 2.927131 4.647936 5.221294 3.118079 2.915451 1.030629 1.015149 5.686900 5.209500 4.908908 2.516582 3.838976 3.882009 2.549232 4.574651 2.602485 0.000000 3.203500 3.112461 3.127819 4.609718 3.408170 4.299104 5.103407 4.954936 1.707541 3.771526 3.121372 3.792459 3.696098 4.263322 3.731108 5.073106 5.541525 5.487741 4.999111 5.480070 0.964285 0.977471 2.829346 4.493254 2.699707 4.508569 4.451089 4.205252 5.843893 5.433267 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:-.9812,-1.3733,-.1186;-.2502,-.1859,-.2718;-2.3699,-1.0737,-.2465;-.6148,-2.296,-1.1227;-1.1115,-2.7239,1.3863;-.8975,2.1199,-1.4949;2.5197,-2.2927,1.7457;1.1456,1.6996,-1.4619;-.6181,1.6846,1.8994;-.1135,2.6231,-.261;-.0337,3.0978,2.2276;1.0941,-1.8224,1.3009;1.6808,1.5527,1.4199;2.3849,.1647,1.2786;-2.5202,.457,-1.2525;-3.0616,1.3102,-2.429;1.1191,-1.7481,-1.8169;2.2289,-1.636,-.7822;2.3315,1.2093,-.4454;1.9612,.2137,-1.6608;-2.5186,.5014,1.8535;-1.3286,-.3946,2.1769;-.6757,-1.8812,1.224;-.0526,2.5445,-1.2324;.0478,2.3624,1.612;2.0603,-1.6642,1.1803;2.4841,1.1142,1.0722;-2.5035,1.3454,-1.6473;2.0139,-1.3897,-1.6999;2.0642,1.1994,-1.4407;-1.7188,.4755,2.3915; 0.5003707 0.4757203 0.4082580 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= 2.67D-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= 747 741 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00162746838 -1013.04383735735 -0.042209888974 -1013.04404466704 -0.000207309692 -1013.04435999279 -0.000315325743 -1013.04437630863 -0.000016315849 -1013.04437770477 -0.000001396139 -1013.04437781085 -0.000000106081 -1013.04437782873 -0.000000017879 -1013.04437782872 0.000000000013 -1013.04437783 9 1.009727857986e+03 -4.669465084807e+03 1.513291427615e+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. PT2883.600S Wed Mar 13 19:37:50 2024 -24.64403 -24.63948 -24.63571 -19.17683 -19.15691 -19.14969 -19.14005 -19.13766 -19.13688 -19.13684 -19.13601 -19.12935 -6.84604 -1.19558 -1.15262 -1.15057 -1.08286 -1.04645 -1.04172 -1.02905 -1.02782 -1.02564 -1.02040 -1.01492 -1.01178 -0.58520 -0.58074 -0.56911 -0.56680 -0.56014 -0.55179 -0.55070 -0.54647 -0.54138 -0.53810 -0.52543 -0.50057 -0.49505 -0.45740 -0.44584 -0.43820 -0.43090 -0.42907 -0.41914 -0.41464 -0.41153 -0.40596 -0.39504 -0.38594 -0.38390 -0.38326 -0.36946 -0.36585 -0.35306 -0.34708 -0.33663 -0.33531 -0.33507 -0.33387 -0.33253 -0.32800 -0.02447 -0.00042 0.01156 0.01584 0.03614 0.05525 0.06433 0.07166 0.08169 0.09096 0.09619 0.10935 0.12033 0.12378 0.12679 0.13004 0.13551 0.14103 0.14950 0.15553 0.15749 0.16203 0.16758 0.17425 0.18020 0.18401 0.18741 0.18960 0.19637 0.20438 0.20742 0.21251 0.21406 0.21766 0.22784 0.23143 0.23522 0.23721 0.24258 0.24721 0.25133 0.25680 0.26015 0.26829 0.27091 0.27467 0.28049 0.28291 0.28881 0.29203 0.29358 0.30072 0.30507 0.31755 0.32249 0.32739 0.34364 0.34604 0.35705 0.36626 0.38210 0.38559 0.39350 0.41357 0.41861 0.42476 0.42867 0.43135 0.43483 0.44720 0.45337 0.46028 0.46830 0.47784 0.48829 0.49603 0.50123 0.50321 0.50490 0.51383 0.51654 0.52260 0.53764 0.54197 0.54866 0.55085 0.55601 0.55861 0.56539 0.57549 0.58120 0.58722 0.59551 0.59927 0.60959 0.62384 0.62789 0.64852 0.65640 0.66269 0.66537 0.68085 0.69688 0.70839 0.71440 0.72357 0.73129 0.73530 0.73841 0.75074 0.77326 0.77841 0.79583 0.79734 0.80926 0.81360 0.82627 0.84434 0.85117 0.86050 0.87218 0.87811 0.88158 0.88954 0.89589 0.90649 0.91002 0.91738 0.92681 0.93070 0.94040 0.94577 0.95048 0.96332 0.96723 0.97015 0.97547 0.98059 0.98683 0.99218 0.99667 1.00701 1.01207 1.02021 1.02297 1.02694 1.03654 1.03845 1.04588 1.05275 1.05982 1.06751 1.07361 1.08094 1.08941 1.09347 1.09606 1.10170 1.11367 1.11837 1.13543 1.13691 1.14361 1.15610 1.15842 1.16049 1.17425 1.17756 1.18964 1.19845 1.20540 1.21336 1.22111 1.24029 1.24506 1.26279 1.26571 1.26964 1.28068 1.28828 1.29726 1.31036 1.31709 1.32598 1.33312 1.34040 1.34958 1.35944 1.36222 1.36756 1.37810 1.38250 1.39219 1.40756 1.40900 1.41920 1.42880 1.43076 1.43856 1.45059 1.46074 1.46799 1.47677 1.48231 1.48808 1.49324 1.50506 1.52896 1.53434 1.54869 1.55699 1.56273 1.57342 1.57936 1.58100 1.59449 1.60838 1.61055 1.61859 1.62342 1.64250 1.65863 1.66925 1.68714 1.69945 1.71213 1.71597 1.74136 1.75248 1.76457 1.76918 1.77367 1.78850 1.79654 1.81704 1.82083 1.83300 1.84520 1.85827 1.86466 1.88988 1.92700 1.93967 1.96317 1.98494 1.99833 2.02662 2.03389 2.05163 2.07784 2.09348 2.09799 2.11276 2.13386 2.15745 2.17414 2.18322 2.18648 2.21068 2.23412 2.25312 2.25908 2.26761 2.31648 2.35852 2.37021 2.37889 2.40487 2.54406 2.57342 2.61610 2.66910 2.70160 2.71637 2.71751 2.73801 2.74584 2.76898 2.77831 2.78735 2.80433 2.81586 2.84471 2.84830 2.87214 2.90048 2.91320 2.96655 2.97208 2.97967 3.00099 3.02004 3.03928 3.06741 3.11085 3.13311 3.14883 3.18419 3.20339 3.21115 3.24156 3.25095 3.26196 3.27323 3.28527 3.29008 3.30065 3.32300 3.35463 3.36520 3.36939 3.37501 3.38501 3.39704 3.39951 3.40813 3.40886 3.42538 3.43433 3.45342 3.46090 3.47023 3.47911 3.48991 3.49530 3.50362 3.51230 3.51705 3.52761 3.53577 3.54244 3.55313 3.56512 3.58109 3.60540 3.62580 3.63686 3.65599 3.68143 3.75982 3.81091 3.81969 3.83414 3.86591 3.88300 3.90698 3.92339 3.95079 3.97516 3.99164 4.01132 4.01763 4.04089 4.06091 4.07059 4.10809 4.11478 4.13922 4.16033 4.16627 4.17630 4.18604 4.20191 4.21190 4.21917 4.26282 4.27706 4.28794 4.32052 4.33330 4.33631 4.34783 4.35910 4.36793 4.39258 4.41525 4.43056 4.62503 4.63307 4.63365 4.64378 4.65515 4.67224 4.67912 4.69067 4.70633 4.70930 4.72088 4.72539 4.74323 4.75724 4.77847 4.78682 4.80839 4.82119 4.84388 4.84885 4.85588 4.86897 4.87600 4.88511 4.90108 4.90888 4.92301 4.94125 4.96487 4.97716 4.98054 5.02020 5.03114 5.03972 5.05567 5.08061 5.08765 5.09065 5.10141 5.12034 5.12883 5.14597 5.16254 5.16685 5.18113 5.19720 5.20445 5.20895 5.21911 5.23692 5.24437 5.26691 5.27270 5.27420 5.28945 5.29640 5.30137 5.32449 5.33379 5.33909 5.34521 5.35469 5.37293 5.38053 5.38712 5.39757 5.40064 5.41100 5.42205 5.43186 5.43210 5.44414 5.45151 5.46834 5.48610 5.50032 5.50934 5.51300 5.52570 5.53746 5.54173 5.54749 5.55375 5.57163 5.58105 5.58703 5.59944 5.60242 5.61346 5.61647 5.62875 5.64645 5.66640 5.70242 5.71011 5.72534 5.73515 5.73583 5.76412 5.77810 5.79751 5.81535 5.82470 5.86069 5.89139 5.90308 5.92243 5.93348 5.96351 6.14770 6.46511 6.50146 6.55958 6.57286 6.60177 6.63178 6.65632 6.66143 6.66188 6.68879 6.69676 6.70567 6.72584 6.75827 6.77210 6.77605 6.82827 6.87645 6.88408 6.94242 6.95003 6.95690 6.97153 6.97645 6.99772 7.00962 7.01820 7.01972 7.03168 7.03876 7.05104 7.07177 7.07411 7.09494 7.11096 7.13626 7.14759 7.16871 7.18432 7.25484 7.37029 7.38931 7.40182 7.45839 7.49758 7.67721 8.06266 8.10133 14.35075 14.35638 14.36279 14.36770 14.37721 14.38900 14.39783 14.40513 14.40943 14.41448 14.42078 14.42502 14.43042 14.43332 14.43993 14.44814 14.45063 14.45421 14.46071 14.46357 14.47228 14.48103 14.48997 14.49761 14.50745 14.52728 14.60512 14.65184 14.66273 14.66650 14.66699 14.67792 14.68226 14.69195 14.71635 14.81545 14.89737 14.97715 15.04557 15.04991 15.05083 15.06588 15.08025 15.08338 15.08611 16.06533 19.36264 19.36888 19.38526 19.38950 19.40677 19.42554 19.43899 19.46223 19.49157 19.50417 19.51789 19.54141 19.62363 19.64303 19.72754 50.00627 50.00985 50.01387 50.03243 50.04706 50.05675 50.06823 50.10531 50.17268 67.00936 67.08074 67.09820 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 1.230676 -0.303579 -0.448675 -0.496812 0.240034 0.440788 0.273216 0.634022 0.509861 0.359795 0.269495 0.410637 0.392818 0.373281 0.325958 0.241385 0.282178 0.313283 0.564446 0.543332 0.265121 0.377621 -0.972753 -0.789331 -0.779883 -0.688715 -0.763852 -0.624571 -0.617937 -0.889776 -0.672064 -0.00000 -0.8311 -0.8057 2.7930 3.0234 -80.6626 -75.2294 -77.0152 -7.1488 8.3700 -4.2696 -3.0269 2.4063 0.6206 -7.1488 8.3700 -4.2696 -34.8857 -16.9615 -15.7849 2.0500 -13.9200 -2.7146 -17.4188 3.8269 56.7237 -4.1820 -1427.4152 -1256.8117 -988.2977 -86.1607 88.2311 -7.9884 36.9375 125.3353 -11.0187 -457.0184 -374.0239 -327.7876 -75.5346 18.9602 -34.8584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443778 RMSD=9.806e-09 Dipole=1.0910838,0.0354255,0.4724009 Quadrupole=4.6537102,-2.3772913,-2.2764188,-0.1852918,-7.7206299,2.3239346 PG=C01[X(B1F3H18O9)] 0 0.4014566308 -1.5512064088 0.4699324198 0 -0.1751194302 -0.3427257344 0.0518235835 0 0.0233596139 -1.7926563901 1.8238729212 0 -0.0684447523 -2.6116355392 -0.3354335332 0 2.3200363871 -2.1931196144 0.5838542417 0 -2.3261559704 0.9799812007 0.9766574715 0 2.809508828 -0.5004551328 -2.6404403246 0 -1.9180253469 1.2940278847 -1.0449598809 0 0.9355496297 1.9805456452 1.3622148883 0 -1.3582757288 2.1389081705 0.6441693497 0 0.6801474565 3.5193887154 1.2475337502 0 2.0699702289 -0.7261340038 -1.2790710814 0 0.7844985983 2.4334201188 -0.9408240126 0 1.3218286044 1.4070180819 -1.9897575498 0 -1.551749281 -0.8970834056 2.1316940754 0 -3.0269213073 -0.7803806158 2.595681174 0 -0.7589727452 -1.8353815934 -1.9813330916 0 0.2294565234 -0.9844950384 -2.7648426702 0 -0.6798877866 1.6409807856 -2.0581394063 0 -1.379552388 0.197369639 -2.2365350412 0 1.2182152274 0.3191695822 2.8367172286 0 2.0086704342 0.0533126549 1.5607604892 0 1.8546814143 -1.3827143348 0.3531627679 0 -2.1908748848 1.7224829175 0.3493395719 0 0.4510978257 2.6755741255 0.8450471523 0 1.9874125666 -0.3200788953 -2.1742306053 0 0.7384609673 2.1835434732 -1.886270969 0 -2.2860941918 -0.2717687184 2.2548091149 0 -0.7210916698 -1.1890689181 -2.7049979973 0 -1.5952236486 1.1680377596 -2.0320418714 0 1.7899161952 0.7612305884 2.1982928345