Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization 9-agua-BF3/ CONF80 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:1.2827,-1.0318,.1141;.5735,.1403,-.2369;2.2702,-.6845,1.1026;.3651,-1.9453,.7352;2.4937,-2.2843,-.9236;-.8611,2.5623,-.5616;-2.4268,-.946,-.0991;-1.4631,1.148,-1.8382;-2.091,.2661,1.7783;-2.1237,1.7192,-.1389;-3.6148,.5367,1.4508;-1.2625,-1.9103,-.3693;.9102,2.6611,.8304;1.2798,2.4367,-.626;-.4613,-.9655,2.3491;-.1657,.4808,2.786;1.1836,-.6215,-4.0302;1.5039,-.7058,-2.4931;-.3998,.1488,-2.7732;-1.6308,-.5005,-1.9124;1.8407,.761,1.9666;1.9192,1.8241,3.1062;1.8694,-1.5716,-1.0839;-1.7049,2.1688,-.901;-2.7479,.4375,1.0401;-2.0544,-1.5349,-.7898;.7379,3.0075,-.0653;-.8698,-.1966,2.7815;1.0865,-.1454,-3.1977;-1.3653,.2956,-2.4896;1.3588,1.5044,2.3898; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124593/Gau-109433.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124593/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF80 #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/ CONF80 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 1 1 1 1 3 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 23 24 27 25 26 24 30 25 28 24 25 25 26 27 27 28 28 31 29 23 29 29 30 26 30 31 31 1.4143 1.4398 1.436 1.439 1.7379 0.9609 0.991 1.7324 1.8207 0.9811 1.4067 1.0772 1.0029 1.6468 0.9789 1.85 0.9644 0.972 0.9757 0.9663 0.9722 0.9771 1.8785 0.9639 1.6938 0.9924 1.5735 1.0169 1.5842 1.0185 0.9819 0.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 25 24 28 3 1 1 5 6 6 8 7 7 7 9 9 10 7 7 12 6 6 13 9 9 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 16 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 21 26 25 31 31 5 18 18 8 10 10 9 10 11 10 11 11 12 20 20 13 14 14 15 16 16 18 19 19 19 20 20 21 22 22 108.3227 108.3099 107.9806 107.1416 112.4836 112.4612 111.8699 164.4795 163.4685 164.0734 164.8738 113.841 114.3909 131.1533 111.7155 106.2613 105.0076 102.4302 93.9089 120.2074 111.5 107.0345 120.2242 103.6824 102.0302 109.9314 109.5557 101.5114 102.9408 105.2434 110.0262 104.3386 106.969 114.8668 108.1455 111.6561 104.6036 107.0201 94.3934 119.7131 106.6214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 24 24 25 23 29 26 24 24 25 23 29 26 6 8 9 18 19 20 6 8 9 18 19 20 27 30 28 29 30 30 27 30 28 29 30 30 1 1 2 6 1 1 1 1 2 6 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4087 171.3046 168.1916 178.8443 176.7089 175.6484 172.9486 186.5744 187.8201 182.3292 190.846 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 2 4 23 2 2 3 3 4 4 1 1 1 5 5 8 8 10 10 26 26 26 25 25 6 6 10 10 7 7 10 10 11 11 25 25 24 24 24 31 31 28 28 7 7 12 12 17 17 18 18 3 3 1 1 1 1 1 1 1 1 1 3 23 23 23 23 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 16 16 16 16 26 26 26 26 29 29 29 29 21 21 3 3 3 23 23 23 23 23 23 21 29 29 29 29 27 27 27 27 25 25 25 26 26 30 30 30 30 28 28 28 28 28 28 24 24 25 25 25 28 28 31 31 30 30 30 30 30 30 30 30 31 31 21 21 21 5 18 5 18 5 18 31 17 19 17 19 13 14 13 14 9 10 11 12 20 19 20 19 20 15 16 15 16 15 16 6 8 7 9 11 9 15 21 22 8 19 8 19 8 20 8 20 16 22 23.6491 -92.9958 142.9234 170.1406 -1.8914 50.6671 -121.3649 -70.4153 117.5527 26.0489 -159.8166 -37.582 27.1526 149.3872 -104.8552 2.0547 6.6618 113.5718 -81.0975 31.9337 160.5146 76.3167 -37.9265 -7.8211 106.891 -121.8801 -7.168 3.0146 113.1305 -93.4212 16.6947 129.2863 -120.5978 -106.092 12.4124 -10.6757 94.3233 -139.2443 -87.9821 24.476 -25.4851 -137.4579 13.3625 129.7592 -94.3725 22.0242 -155.217 91.1779 86.0804 -27.5247 31.5331 154.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1125.2521390693 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= 1.28D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00152 0.00268 0.00397 0.00504 0.00602 0.00678 0.00745 0.00883 0.01009 0.01079 0.01324 0.01557 0.01701 0.02148 0.02267 0.02432 0.02924 0.03153 0.03267 0.03537 0.03682 0.04271 0.04872 0.04978 0.05083 0.05576 0.05654 0.05914 0.06172 0.06292 0.06638 0.06822 0.07258 0.07464 0.07675 0.07920 0.08058 0.08516 0.08915 0.09046 0.09345 0.09596 0.10298 0.10694 0.11221 0.11428 0.11943 0.12227 0.13244 0.13456 0.14318 0.14901 0.15312 0.16390 0.16440 0.19507 0.19790 0.20072 0.20945 0.22051 0.26489 0.32301 0.33663 0.38542 0.39907 0.42598 0.43267 0.43868 0.46104 0.46999 0.48299 0.49667 0.50634 0.50843 0.51854 0.52642 0.52936 0.53825 0.54277 0.54519 0.54596 0.54776 0.55261 0.57627 0.63733 4.14304 -2.99008977e-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 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 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 2.67185 2.69181 2.73583 2.69906 3.39356 1.81330 1.86489 3.33555 3.51014 1.84885 2.75682 1.99117 1.88593 3.12752 1.84703 3.51946 1.81833 1.83767 1.83376 1.82911 1.83343 1.84234 3.56801 1.81668 3.29004 1.86253 2.98755 1.91161 2.90927 1.93879 1.84614 1.81861 1.89961 1.86922 1.88214 1.86030 1.98683 1.96177 2.01744 2.79235 2.85237 2.83514 2.83701 1.98953 1.93984 2.35346 1.96610 1.84423 1.84662 1.72664 1.63129 2.14350 1.90489 1.86828 2.14015 1.82766 1.80970 1.90546 2.02846 1.63811 1.77922 1.86094 1.99936 1.81869 1.87518 2.10699 1.93948 1.95714 1.82703 1.87619 1.67658 2.12592 1.85716 2.91840 3.12793 3.00961 2.93764 3.09532 3.10337 3.07873 2.96063 3.26058 3.25683 3.23653 3.29686 0.48221 -1.52841 2.58193 3.02850 -0.13775 0.91898 -2.24727 -1.19830 1.91863 0.53598 -2.89274 -0.57895 0.16453 2.47832 -2.03277 -0.23579 -0.08820 1.70879 -1.25290 0.66701 2.98785 1.20387 -0.79322 -0.21464 1.79424 -2.20006 -0.19118 0.10123 2.07103 -1.54975 0.42005 2.32194 -1.99144 -1.70040 0.38828 -0.35391 1.40359 -2.67705 -1.69274 0.33375 -0.33379 -2.31621 0.33200 2.38608 -1.58200 0.47208 -2.62194 1.67572 1.47666 -0.50887 0.41859 2.61276 -0.00003 0.00002 0.00008 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00010 0.00009 -0.00005 -0.00002 -0.00005 -0.00002 0.00010 -0.00069 -0.00092 0.00005 -0.00015 0.00009 -0.00003 0.00006 -0.00007 0.00129 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00005 -0.00093 -0.00001 0.00027 -0.00001 0.00013 -0.00003 0.00015 -0.00005 0.00004 0.00002 0.00001 -0.00000 -0.00009 -0.00001 -0.00003 0.00012 0.00012 0.00065 -0.00044 0.00058 -0.00054 0.00024 -0.00015 -0.00013 -0.00010 0.00003 0.00004 -0.00040 -0.00027 -0.00022 0.00058 0.00023 0.00004 0.00008 0.00018 0.00021 -0.00047 -0.00031 -0.00009 0.00062 -0.00030 -0.00001 0.00012 0.00054 0.00003 -0.00022 -0.00010 0.00008 0.00015 -0.00004 0.00001 0.00021 0.00005 -0.00035 0.00008 -0.00009 0.00013 -0.00021 0.00023 -0.00022 -0.00014 -0.00017 0.00035 -0.00049 -0.00049 -0.00061 0.00123 -0.00013 0.00130 -0.00006 0.00124 -0.00012 -0.00033 -0.00103 -0.00007 -0.00279 -0.00183 0.00065 0.00035 0.00075 0.00046 -0.00062 -0.00013 -0.00048 0.00065 0.00031 -0.00059 -0.00059 -0.00062 -0.00062 -0.00077 -0.00061 -0.00036 -0.00021 -0.00110 -0.00095 0.00220 0.00211 -0.00179 -0.00224 -0.00126 -0.00121 -0.00062 0.00070 0.00059 -0.00030 -0.00060 -0.00050 -0.00080 0.00121 0.00140 0.00048 0.00068 0.00056 0.00059 -0.00008 0.00001 0.00022 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2.58119 3.02989 -0.13797 0.92034 -2.24752 -1.19693 1.91840 0.53606 -2.89336 -0.57842 0.16168 2.47661 -2.03214 -0.23538 -0.08744 1.70933 -1.25347 0.66689 2.98753 1.20447 -0.79265 -0.21519 1.79359 -2.20064 -0.19187 0.10048 2.07045 -1.55021 0.41976 2.32074 -1.99247 -1.69810 0.39050 -0.35595 1.40129 -2.67859 -1.69382 0.33315 -0.33296 -2.31547 0.33164 2.38559 -1.58240 0.47155 -2.62099 1.67693 1.47665 -0.50862 0.41894 2.61310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.001713 0.000541 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.473316e-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 1 1 1 1 3 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 23 24 27 25 26 24 30 25 28 24 25 25 26 27 27 28 28 31 29 23 29 29 30 26 30 31 31 1.4139 1.4244 1.4477 1.4283 1.7958 0.9596 0.9869 1.7651 1.8575 0.9784 1.4588 1.0537 0.998 1.655 0.9774 1.8624 0.9622 0.9725 0.9704 0.9679 0.9702 0.9749 1.8881 0.9613 1.741 0.9856 1.5809 1.0116 1.5395 1.026 0.9769 0.9624 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 25 24 28 3 1 1 5 6 6 8 7 7 7 9 9 10 7 7 12 6 6 13 9 9 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 16 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 21 26 25 31 31 5 18 18 8 10 10 9 10 11 10 11 11 12 20 20 13 14 14 15 16 16 18 19 19 19 20 20 21 22 22 108.8395 107.0987 107.8384 106.5871 113.837 112.4014 115.5907 159.9896 163.4288 162.4415 162.5489 113.9915 111.1445 134.8431 112.6491 105.6667 105.8037 98.929 93.4662 122.8135 109.1423 107.0445 122.6217 104.7174 103.6882 109.175 116.2222 93.857 101.942 106.6239 114.5551 104.2032 107.4396 120.7215 111.1241 112.1361 104.6809 107.4976 96.0609 121.8064 106.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 24 24 25 23 29 26 24 24 25 23 29 6 8 9 18 19 20 6 8 9 18 19 27 30 28 29 30 30 27 30 28 29 30 1 1 2 6 1 1 1 1 2 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.2173 172.4381 168.3144 177.3486 177.81 176.3982 169.6319 186.8173 186.6027 185.4396 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 2 4 23 2 2 3 3 4 4 1 1 1 5 5 8 8 10 10 26 26 26 25 25 6 6 10 10 7 7 10 10 11 11 25 25 24 24 24 31 31 28 28 7 7 12 12 17 17 18 18 3 1 1 1 1 1 1 1 1 1 3 23 23 23 23 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 16 16 16 16 26 26 26 26 29 29 29 29 21 3 3 3 23 23 23 23 23 23 21 29 29 29 29 27 27 27 27 25 25 25 26 26 30 30 30 30 28 28 28 28 28 28 24 24 25 25 25 28 28 31 31 30 30 30 30 30 30 30 30 31 21 21 21 5 18 5 18 5 18 31 17 19 17 19 13 14 13 14 9 10 11 12 20 19 20 19 20 15 16 15 16 15 16 6 8 7 9 11 9 15 21 22 8 19 8 19 8 20 8 20 16 27.6285 -87.5717 147.9338 173.5205 -7.8923 52.6538 -128.759 -68.6576 109.9296 30.7095 -165.7418 -33.1715 9.4268 141.9972 -116.4694 -13.5096 -5.0535 97.9063 -71.786 38.2167 171.191 68.9769 -45.4479 -12.2981 102.8022 -126.0542 -10.9539 5.7999 118.6611 -88.7944 24.0668 133.0375 -114.1013 -97.4255 22.2468 -20.2774 80.4199 -153.3837 -96.987 19.1226 -19.1246 -132.7091 19.0222 136.7122 -90.6419 27.048 -150.2259 96.0117 84.6061 -29.1563 23.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0352043826 0 0 0 0 0 0 0 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 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2.796901 0.000000 3.966311 2.759672 4.053656 4.792601 5.669259 1.765095 5.001407 3.417355 4.180416 3.136432 5.149324 5.116018 0.970385 0.967922 4.495764 3.698455 5.555176 4.616874 4.168465 4.568389 3.146629 3.623499 4.838486 2.735062 4.391683 5.253730 0.000000 3.532461 3.437731 3.582945 2.872625 5.371747 4.208989 3.305278 4.772070 1.655013 3.679478 3.133266 3.428530 3.747195 4.221852 0.970209 0.974925 7.073667 5.749587 5.489732 4.612484 3.003533 3.483704 4.914388 4.375475 2.643432 3.865397 4.304355 0.000000 3.407464 2.939908 4.538867 4.275154 3.492138 4.406659 4.764410 3.175948 5.922173 4.904886 6.740847 4.004520 5.245921 3.787963 5.671046 6.177036 0.961343 0.985607 1.580943 3.009406 5.487573 6.896829 2.709593 4.388359 5.821556 4.124476 4.625489 6.208358 0.000000 3.973471 3.003517 5.231727 4.195353 4.983265 3.058052 2.899185 1.053684 4.278615 2.865216 4.613603 3.018254 4.839214 3.761902 4.926285 5.396764 3.183391 3.064527 1.011582 1.025962 5.645617 6.832137 4.098093 2.502874 3.818955 2.558039 4.225984 5.199161 2.589337 0.000000 3.502139 3.244622 2.743449 3.950644 5.265108 4.007608 5.313166 5.289272 3.845821 4.538776 5.285837 5.110669 2.040024 2.928479 3.045590 1.888111 6.978785 5.567541 5.808588 5.719197 0.976934 0.962369 4.789911 4.736003 4.635408 5.640633 2.916639 2.832922 6.053919 5.877675 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:-.0312,-1.6867,-.4561;.1811,-.6227,.4504;-1.2213,-2.3762,-.0854;-.2828,-1.0964,-1.7539;1.0513,-3.3138,-.9619;-.0077,1.8708,1.9553;.6493,1.8582,-1.8642;1.7193,1.7307,.8558;-1.4549,2.1001,-1.1326;.0287,2.7065,.6323;-1.1004,3.6076,-1.4268;.8922,.3483,-2.0819;-1.7866,.3733,2.3601;-.3748,-.1418,2.2666;-1.8573,.0602,-1.658;-2.7735,.4084,-.4768;3.9184,-1.5075,.8455;2.416,-1.7718,.476;2.7021,.348,.6127;2.1216,1.2164,-.6557;-2.4523,-1.3915,.7747;-3.858,-1.0125,1.3153;1.1376,-2.5076,-.4488;.572,2.4471,1.4023;-.7405,2.7933,-1.0616;1.3587,1.1968,-1.9927;-.8966,.5442,2.7071;-2.422,.769,-1.3116;3.0276,-1.1617,.9506;2.4947,1.2865,.2975;-3.0027,-.6423,1.0751; 0.4909283 0.4735955 0.3866082 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. 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.77779379e-01 -5.45866109e-01 -7.44820799e-02 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 0.003130464 0.003020231 -0.002148834 0.002099129 -0.003669592 0.001482073 -0.003122268 -0.001716575 -0.002153894 -0.000361856 0.001703400 0.000309657 -0.000881221 0.000905361 0.000308429 -0.001057872 -0.001241988 -0.001016861 -0.000360784 -0.001047759 -0.001516476 0.001346664 -0.001322619 -0.002343162 -0.001354288 -0.000365924 -0.002720024 0.000537951 0.000151007 -0.000177616 0.001814237 -0.000235532 -0.000584756 -0.000835214 0.000085650 -0.000928312 -0.000783425 -0.000102616 -0.001267196 -0.001347707 0.000455486 0.000713255 -0.000782546 0.002120591 0.001033534 -0.000548579 -0.000857590 -0.000030270 0.000720972 0.001240061 0.001528605 -0.001434170 0.001475342 -0.001341513 -0.002119436 0.002231988 0.000853952 0.000031234 0.000565436 0.000441073 -0.000765002 0.002245991 0.000955814 -0.000741488 -0.000648421 -0.001249826 -0.000181990 -0.000347179 0.002521607 0.000031105 0.000047816 0.001118706 -0.001146231 0.001076990 0.003331810 0.001303794 0.000606034 0.001761239 0.002326357 -0.001188311 0.002134788 0.001693103 -0.001300851 -0.001567307 0.000185751 -0.002832524 -0.000426202 0.000923288 -0.000827410 0.001439674 0.001680024 -0.000226495 -0.000461967 0.003669592 0.001462972 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99434094039 -1012.99434197188 -0.000001031484 -1012.99434196888 0.000000002998 -1012.99434198624 -0.000000017365 -1012.99434198654 -0.000000000298 -1012.99434198656 -0.000000000023 -1012.99434199 6 1.009878556965e+03 -4.648212247612e+03 1.502377608190e+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) PT48649.200S Wed Mar 13 18:41:13 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 0.891630 -0.400213 -0.412367 -0.404460 0.291161 0.444575 0.352229 0.515214 0.422735 0.376258 0.307780 0.293546 0.357765 0.253283 0.284396 0.355856 0.277204 0.414448 0.497541 0.452625 0.303284 0.294939 -0.753186 -0.736993 -0.786545 -0.610148 -0.583875 -0.614584 -0.680066 -0.737546 -0.666489 -0.00000 -24.65200 -24.64988 -24.64845 -19.18102 -19.15942 -19.15096 -19.14991 -19.14283 -19.13438 -19.13298 -19.12575 -19.12504 -6.86030 -1.20540 -1.16191 -1.15998 -1.08774 -1.04959 -1.04385 -1.03893 -1.03172 -1.02529 -1.01838 -1.01342 -1.01047 -0.59482 -0.58899 -0.57584 -0.57392 -0.56782 -0.56657 -0.55351 -0.54754 -0.54456 -0.53237 -0.52753 -0.50819 -0.50260 -0.45682 -0.44848 -0.44262 -0.43788 -0.42705 -0.42605 -0.41431 -0.41087 -0.40729 -0.39900 -0.39392 -0.39039 -0.38592 -0.37686 -0.36530 -0.35140 -0.34933 -0.34806 -0.34063 -0.33553 -0.33214 -0.32403 -0.31838 -0.01761 -0.00315 0.00960 0.02133 0.04100 0.05500 0.06556 0.07185 0.07834 0.09788 0.10151 0.10763 0.11385 0.12107 0.12899 0.13406 0.13830 0.14536 0.14818 0.15250 0.16147 0.16304 0.17241 0.17607 0.18076 0.18629 0.19177 0.19868 0.20400 0.20703 0.21247 0.21342 0.21934 0.22190 0.22560 0.23106 0.23483 0.24249 0.24459 0.24698 0.24954 0.26331 0.26763 0.27009 0.27676 0.27905 0.28289 0.28582 0.29129 0.29802 0.30304 0.31615 0.32206 0.32364 0.33008 0.33243 0.34143 0.34322 0.37095 0.38410 0.40097 0.41189 0.41754 0.42550 0.42716 0.44532 0.45541 0.46131 0.46838 0.47842 0.47949 0.49388 0.50184 0.51349 0.51671 0.52512 0.53338 0.53786 0.54718 0.55570 0.57151 0.57446 0.57844 0.59337 0.60772 0.61170 0.61904 0.62496 0.63265 0.63804 0.64658 0.65371 0.66648 0.68677 0.69883 0.76570 0.91854 0.93790 0.95366 0.95872 0.96920 0.97283 0.97556 0.97663 0.98129 0.99324 0.99733 1.01496 1.01916 1.02913 1.03897 1.04474 1.05739 1.06234 1.06305 1.06565 1.08082 1.08554 1.09137 1.09867 1.10531 1.11596 1.12267 1.14082 1.19115 1.22010 1.22730 1.24248 1.26030 1.27006 1.28307 1.28744 1.29975 1.30630 1.31165 1.32022 1.32892 1.34195 1.35384 1.37004 1.37869 1.38528 1.39795 1.40226 1.40984 1.42553 1.43113 1.43740 1.45665 1.46263 1.47317 1.48377 1.48639 1.50484 1.51347 1.52237 1.54143 1.54445 1.55842 1.57470 1.58094 1.59151 1.60295 1.62772 1.63085 1.64510 1.65582 1.67675 1.69842 1.70572 1.72124 1.72977 1.74039 1.76771 1.77996 1.78538 1.80539 1.81763 1.82314 1.84421 1.88822 1.97083 2.01424 2.02074 2.02464 2.03211 2.07068 2.12216 2.12891 2.15262 2.17965 2.19812 2.20404 2.23478 2.23997 2.25642 2.26938 2.28089 2.30685 2.33079 2.34906 2.37014 2.39089 2.41593 2.42720 2.42825 2.49071 2.50234 2.52144 2.58479 2.63076 2.65103 2.65821 2.68145 2.68938 2.70427 2.72293 2.74085 2.76077 2.76867 2.81568 2.82437 2.85979 2.90219 3.04532 3.05580 3.06557 3.10127 3.11696 3.12278 3.12582 3.12862 3.13346 3.14377 3.14675 3.16044 3.17655 3.18281 3.18989 3.20048 3.23076 3.27558 3.28297 3.29429 3.29883 3.31367 3.33371 3.34636 3.35830 3.36645 3.52654 3.55427 3.65571 3.67206 3.69284 3.69758 3.70717 3.73293 3.75535 3.78333 3.80332 3.81098 3.82784 3.83882 3.84491 3.85249 3.87125 3.87274 3.88094 3.89570 3.90616 3.91250 3.91717 3.92313 3.93624 3.93751 3.94908 3.96620 4.09572 4.20503 4.23480 4.35632 4.64200 4.70209 4.95683 4.97475 4.99558 4.99721 5.00215 5.02030 5.03005 5.05315 5.16463 5.31184 5.35378 5.36882 5.38385 5.41720 5.42070 5.44656 5.48117 5.57688 5.61923 5.63192 5.64293 5.65289 5.65806 5.67505 5.70223 5.72089 5.77495 6.33745 6.39878 6.42332 6.48954 6.52248 6.56731 6.58378 6.64225 6.67028 14.55623 49.86445 49.88128 49.89398 49.90064 49.90627 49.91858 49.93796 49.94523 49.95570 66.83840 66.86351 66.86934 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 0.919765 -0.429846 -0.415759 -0.420432 0.290073 0.410871 0.341400 0.475823 0.419398 0.367335 0.313369 0.292828 0.337257 0.259315 0.284059 0.365057 0.285374 0.408536 0.497658 0.447000 0.306460 0.302242 -0.737514 -0.695121 -0.776664 -0.594083 -0.575520 -0.628549 -0.679689 -0.693723 -0.676920 -0.00000 -2.54404011e-01 -4.34840767e-01 -4.03843129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6466 -1.1053 -1.0265 1.6411 -64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808 12.0805 4.0876 -16.1681 -8.4242 -3.5748 -5.3808 -4.1737 1.1925 -22.8816 -8.8608 -46.6108 35.9152 -8.2792 -12.5877 -34.8545 12.3420 -1142.1405 -1219.7594 -1079.4681 -34.2648 -78.6018 -131.3824 -63.7687 22.8159 -22.0527 -441.0932 -428.4526 -383.8883 -23.6471 -5.6828 -6.7708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.994342 8.795E-9 2.459E-5 2.4345163,-8.7447568,6.3102405,-2.7557879,-3.2468959,10.0124742 C01 [X(B1F3H18O9)] 0.2777054 -0.4700334 0.3447397 0.000082125 0.000036061 -0.000084765 0.000002480 -0.000029518 0.000013348 -0.000034566 0.000032022 0.000031377 -0.000059254 -0.000043301 0.000027151 0.000001749 -0.000005115 -0.000002501 -0.000001232 -0.000005358 -0.000006203 0.000020524 0.000008545 0.000017601 -0.000007283 0.000031681 0.000020290 0.000018663 0.000013307 0.000027994 -0.000006285 0.000022598 -0.000000922 -0.000000600 -0.000017377 0.000018923 0.000016219 0.000006920 0.000006976 -0.000009874 0.000004073 0.000002504 -0.000008707 -0.000002551 -0.000013346 -0.000001092 -0.000008431 0.000007959 0.000018634 0.000027363 -0.000000771 0.000029670 -0.000006809 0.000004872 0.000049728 -0.000029209 0.000004416 -0.000004654 0.000008615 0.000010733 0.000022134 -0.000008521 0.000004174 0.000048541 -0.000018390 -0.000016910 0.000004202 0.000000004 0.000004562 -0.000036046 0.000038920 0.000006578 0.000014559 -0.000026251 -0.000002871 -0.000014863 0.000003123 -0.000045913 -0.000041730 -0.000017282 -0.000014205 0.000005971 0.000009518 -0.000001140 -0.000011933 -0.000023291 -0.000003908 -0.000062260 0.000003147 -0.000002225 0.000004059 0.000009251 -0.000025602 -0.000038878 -0.000013744 0.000011822 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.392,-.9821,.0505;.7383,.1965,-.3767;2.3292,-.645,1.0688;.3907,-1.8229,.6721;2.5334,-2.354,-.8933;-.9357,2.5813,-.5454;-2.4792,-.9466,-.1066;-1.4693,1.1339,-1.8987;-2.127,.3107,1.7146;-2.2108,1.7476,-.1859;-3.6656,.578,1.5;-1.2176,-1.8117,-.3221;.8343,2.7639,1.0053;1.0724,2.1267,-.338;-.4097,-.8828,2.1894;-.1475,.5227,2.7477;1.1777,-.7302,-4.0988;1.4864,-.7952,-2.5613;-.4366,.1171,-2.8133;-1.6348,-.5041,-1.8762;1.9309,.8137,2.0375;1.9875,1.7877,3.2457;1.9819,-1.5956,-1.0966;-1.7544,2.187,-.9302;-2.8322,.4802,1.0291;-2.0232,-1.5023,-.7704;.6875,2.9211,.059;-.8456,-.1515,2.6545;1.0262,-.2791,-3.2636;-1.3855,.2721,-2.4991;1.4385,1.5175,2.5029; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization 9-agua-BF3/ CONF80 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:1.392,-.9821,.0505;.7383,.1965,-.3767;2.3292,-.645,1.0688;.3907,-1.8229,.6721;2.5334,-2.354,-.8933;-.9357,2.5813,-.5454;-2.4792,-.9466,-.1066;-1.4693,1.1339,-1.8987;-2.127,.3107,1.7146;-2.2108,1.7476,-.1859;-3.6656,.578,1.5;-1.2176,-1.8117,-.3221;.8343,2.7639,1.0053;1.0724,2.1267,-.338;-.4097,-.8828,2.1894;-.1475,.5227,2.7477;1.1777,-.7302,-4.0988;1.4864,-.7952,-2.5613;-.4366,.1171,-2.8133;-1.6348,-.5041,-1.8762;1.9309,.8137,2.0375;1.9875,1.7877,3.2457;1.9819,-1.5956,-1.0966;-1.7544,2.187,-.9302;-2.8322,.4802,1.0291;-2.0232,-1.5023,-.7704;.6875,2.9211,.059;-.8456,-.1515,2.6545;1.0262,-.2791,-3.2636;-1.3855,.2721,-2.4991;1.4385,1.5175,2.5029; Optimization 9-agua-BF3/ CONF80 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/CONF80/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 23 24 27 25 26 24 30 25 28 24 25 25 26 27 27 28 28 31 29 23 29 29 30 26 30 31 31 1.4139 1.4244 1.4477 1.4283 1.7958 0.9596 0.9869 1.7651 1.8575 0.9784 1.4588 1.0537 0.998 1.655 0.9774 1.8624 0.9622 0.9725 0.9704 0.9679 0.9702 0.9749 1.8881 0.9613 1.741 0.9856 1.5809 1.0116 1.5395 1.026 0.9769 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 25 24 28 3 1 1 5 6 6 8 7 7 7 9 9 10 7 7 12 6 6 13 9 9 15 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 7 10 16 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 21 26 25 31 31 5 18 18 8 10 10 9 10 11 10 11 11 12 20 20 13 14 14 15 16 16 18 19 19 19 20 20 21 22 22 108.8395 107.0987 107.8384 106.5871 113.837 112.4014 115.5907 159.9896 163.4288 162.4415 162.5489 113.9915 111.1445 134.8431 112.6491 105.6667 105.8037 98.929 93.4662 122.8135 109.1423 107.0445 122.6217 104.7174 103.6882 109.175 116.2222 93.857 101.942 106.6239 114.5551 104.2032 107.4396 120.7215 111.1241 112.1361 104.6809 107.4976 96.0609 121.8064 106.4077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 24 24 25 23 29 26 24 24 25 23 29 26 6 8 9 18 19 20 6 8 9 18 19 20 27 30 28 29 30 30 27 30 28 29 30 30 1 1 2 6 1 1 1 1 2 6 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2173 172.4381 168.3144 177.3486 177.81 176.3982 169.6319 186.8173 186.6027 185.4396 188.8963 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 2 4 23 2 2 3 3 4 4 1 1 1 5 5 8 8 10 10 26 26 26 25 25 6 6 10 10 7 7 10 10 11 11 25 25 24 24 24 31 31 28 28 7 7 12 12 17 17 18 18 3 3 1 1 1 1 1 1 1 1 1 3 23 23 23 23 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 16 16 16 16 26 26 26 26 29 29 29 29 21 21 3 3 3 23 23 23 23 23 23 21 29 29 29 29 27 27 27 27 25 25 25 26 26 30 30 30 30 28 28 28 28 28 28 24 24 25 25 25 28 28 31 31 30 30 30 30 30 30 30 30 31 31 21 21 21 5 18 5 18 5 18 31 17 19 17 19 13 14 13 14 9 10 11 12 20 19 20 19 20 15 16 15 16 15 16 6 8 7 9 11 9 15 21 22 8 19 8 19 8 20 8 20 16 22 27.6285 -87.5717 147.9338 173.5205 -7.8923 52.6538 -128.759 -68.6576 109.9296 30.7095 -165.7418 -33.1715 9.4268 141.9972 -116.4694 -13.5096 -5.0535 97.9063 -71.786 38.2167 171.191 68.9769 -45.4479 -12.2981 102.8022 -126.0542 -10.9539 5.7999 118.6611 -88.7944 24.0668 133.0375 -114.1013 -97.4255 22.2468 -20.2774 80.4199 -153.3837 -96.987 19.1226 -19.1246 -132.7091 19.0222 136.7122 -90.6419 27.048 -150.2259 96.0117 84.6061 -29.1563 23.9832 149.7 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00038 0.00044 0.00052 0.00070 0.00125 0.00174 0.00261 0.00347 0.00400 0.00522 0.00611 0.00614 0.00772 0.00814 0.00946 0.00976 0.01040 0.01118 0.01240 0.01304 0.01374 0.01457 0.01508 0.01547 0.01612 0.01711 0.01871 0.01896 0.01940 0.02058 0.02326 0.02549 0.02617 0.02757 0.02924 0.03052 0.03210 0.03371 0.03405 0.03543 0.03791 0.04000 0.04261 0.04802 0.05263 0.05807 0.06037 0.06219 0.06443 0.07128 0.07577 0.07818 0.08460 0.08900 0.09488 0.09702 0.11873 0.13424 0.14547 0.16975 0.20414 0.22883 0.26318 0.27746 0.32788 0.34592 0.36546 0.38463 0.40254 0.43037 0.45006 0.46255 0.46967 0.47943 0.48950 0.49325 0.50216 0.50254 0.50668 0.51633 0.53952 0.54020 0.54254 0.54825 0.59777 0.99702 Angle between quadratic step and forces= 78.05 degrees. 1 2 3 0.00132963 0.00000574 0.00000000 0.00000481 0.00000236 0.00000236 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.67185 2.69181 2.73583 2.69906 3.39356 1.81330 1.86489 3.33555 3.51014 1.84885 2.75682 1.99117 1.88593 3.12752 1.84703 3.51946 1.81833 1.83767 1.83376 1.82911 1.83343 1.84234 3.56801 1.81668 3.29004 1.86253 2.98755 1.91161 2.90927 1.93879 1.84614 1.81861 1.89961 1.86922 1.88214 1.86030 1.98683 1.96177 2.01744 2.79235 2.85237 2.83514 2.83701 1.98953 1.93984 2.35346 1.96610 1.84423 1.84662 1.72664 1.63129 2.14350 1.90489 1.86828 2.14015 1.82766 1.80970 1.90546 2.02846 1.63811 1.77922 1.86094 1.99936 1.81869 1.87518 2.10699 1.93948 1.95714 1.82703 1.87619 1.67658 2.12592 1.85716 2.91840 3.12793 3.00961 2.93764 3.09532 3.10337 3.07873 2.96063 3.26058 3.25683 3.23653 3.29686 0.48221 -1.52841 2.58193 3.02850 -0.13775 0.91898 -2.24727 -1.19830 1.91863 0.53598 -2.89274 -0.57895 0.16453 2.47832 -2.03277 -0.23579 -0.08820 1.70879 -1.25290 0.66701 2.98785 1.20387 -0.79322 -0.21464 1.79424 -2.20006 -0.19118 0.10123 2.07103 -1.54975 0.42005 2.32194 -1.99144 -1.70040 0.38828 -0.35391 1.40359 -2.67705 -1.69274 0.33375 -0.33379 -2.31621 0.33200 2.38608 -1.58200 0.47208 -2.62194 1.67572 1.47666 -0.50887 0.41859 2.61276 -0.00003 0.00002 0.00008 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 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 -0.00019 0.00013 0.00039 -0.00020 -0.00213 0.00002 0.00002 -0.00048 -0.00128 0.00008 -0.00080 0.00028 0.00012 -0.00028 -0.00005 0.00102 0.00003 0.00005 0.00000 0.00002 -0.00003 0.00012 -0.00206 -0.00003 -0.00091 0.00007 0.00063 -0.00021 0.00021 0.00004 0.00011 0.00001 -0.00010 0.00008 0.00006 -0.00024 0.00019 0.00001 0.00216 0.00161 -0.00137 0.00126 -0.00230 0.00004 0.00044 -0.00073 0.00007 0.00001 0.00064 -0.00035 -0.00005 -0.00171 0.00059 -0.00034 0.00164 -0.00025 -0.00033 -0.00064 -0.00051 -0.00033 0.00010 0.00048 -0.00080 0.00017 0.00012 0.00275 0.00169 0.00031 -0.00004 -0.00035 0.00004 -0.00003 0.00010 0.00001 0.00025 0.00081 -0.00092 -0.00031 -0.00009 0.00031 0.00012 0.00046 -0.00022 0.00075 0.00016 -0.00224 -0.00215 -0.00212 0.00542 -0.00287 0.00540 -0.00290 0.00557 -0.00273 0.00297 -0.00141 0.00406 -0.01246 -0.00698 -0.00004 -0.00013 0.00072 0.00063 -0.00130 -0.00075 0.00029 0.00081 0.00174 0.00032 0.00010 -0.00015 -0.00038 -0.00054 -0.00024 -0.00048 -0.00018 -0.00302 -0.00272 0.00233 0.00272 -0.00262 -0.00294 -0.00135 0.00221 0.00249 -0.00247 -0.00261 -0.00138 -0.00120 -0.00073 -0.00056 0.00199 0.00223 -0.00204 -0.00180 -0.00090 -0.00088 -0.00019 0.00013 0.00039 -0.00020 -0.00213 0.00002 0.00002 -0.00048 -0.00128 0.00008 -0.00080 0.00028 0.00012 -0.00028 -0.00005 0.00102 0.00003 0.00005 0.00000 0.00002 -0.00003 0.00012 -0.00206 -0.00003 -0.00090 0.00007 0.00063 -0.00021 0.00021 0.00004 0.00011 0.00001 -0.00010 0.00008 0.00006 -0.00024 0.00019 0.00001 0.00216 0.00161 -0.00137 0.00126 -0.00230 0.00003 0.00043 -0.00075 0.00007 0.00001 0.00063 -0.00035 -0.00005 -0.00171 0.00059 -0.00034 0.00164 -0.00025 -0.00033 -0.00064 -0.00051 -0.00033 0.00010 0.00048 -0.00080 0.00017 0.00011 0.00275 0.00169 0.00031 -0.00004 -0.00035 0.00004 -0.00003 0.00010 0.00001 0.00025 0.00081 -0.00092 -0.00031 -0.00009 0.00031 0.00012 0.00046 -0.00022 0.00075 0.00016 -0.00224 -0.00215 -0.00212 0.00543 -0.00287 0.00540 -0.00290 0.00557 -0.00273 0.00297 -0.00142 0.00406 -0.01246 -0.00698 -0.00004 -0.00013 0.00072 0.00063 -0.00129 -0.00075 0.00029 0.00081 0.00174 0.00032 0.00010 -0.00015 -0.00038 -0.00054 -0.00024 -0.00048 -0.00018 -0.00302 -0.00272 0.00233 0.00272 -0.00262 -0.00294 -0.00135 0.00221 0.00249 -0.00247 -0.00261 -0.00138 -0.00120 -0.00073 -0.00056 0.00199 0.00223 -0.00204 -0.00180 -0.00090 -0.00088 2.67165 2.69193 2.73621 2.69886 3.39143 1.81332 1.86491 3.33506 3.50886 1.84893 2.75602 1.99145 1.88605 3.12725 1.84698 3.52048 1.81836 1.83772 1.83377 1.82913 1.83340 1.84246 3.56596 1.81665 3.28914 1.86260 2.98818 1.91140 2.90949 1.93882 1.84624 1.81862 1.89950 1.86931 1.88219 1.86005 1.98702 1.96179 2.01960 2.79395 2.85100 2.83640 2.83471 1.98956 1.94027 2.35271 1.96616 1.84424 1.84726 1.72628 1.63124 2.14179 1.90548 1.86794 2.14179 1.82742 1.80937 1.90483 2.02795 1.63779 1.77933 1.86142 1.99857 1.81886 1.87529 2.10974 1.94117 1.95746 1.82699 1.87584 1.67662 2.12589 1.85726 2.91841 3.12818 3.01043 2.93672 3.09501 3.10328 3.07904 2.96076 3.26104 3.25661 3.23728 3.29702 0.47997 -1.53057 2.57982 3.03393 -0.14062 0.92438 -2.25017 -1.19273 1.91591 0.53895 -2.89416 -0.57489 0.15207 2.47134 -2.03281 -0.23592 -0.08748 1.70942 -1.25420 0.66626 2.98814 1.20469 -0.79147 -0.21432 1.79433 -2.20021 -0.19156 0.10069 2.07079 -1.55023 0.41987 2.31892 -1.99416 -1.69806 0.39100 -0.35653 1.40065 -2.67840 -1.69053 0.33625 -0.33626 -2.31882 0.33062 2.38487 -1.58273 0.47152 -2.61995 1.67795 1.47462 -0.51067 0.41769 2.61188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.004416 0.001329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.634628e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1122.9967988372 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) -0.0350583663 0.000000 1.413880 0.000000 1.424443 2.308420 0.000000 1.447737 2.301883 2.302693 0.000000 2.018726 3.161367 2.610001 2.706224 0.000000 4.297816 2.918509 4.865633 4.757960 6.042519 0.000000 3.874574 3.425138 4.959170 3.100125 5.265498 3.875636 0.000000 4.057537 2.840472 5.137992 4.337154 5.403425 2.052051 2.925677 0.000000 4.101735 3.549082 4.603047 3.460882 5.968293 3.417893 2.240909 3.763723 0.000000 4.526401 3.337614 5.283116 4.500327 6.311206 1.565295 2.708719 1.964744 2.384020 0.000000 5.487695 4.802229 6.133458 4.785732 7.263031 3.955888 2.512612 4.084577 1.576323 2.515276 0.000000 2.763564 2.803796 3.984442 1.890874 3.832828 4.407627 1.544763 3.350397 3.078854 3.697796 3.875945 0.000000 3.905891 2.917336 3.722905 4.620231 5.717056 2.360262 5.097380 4.049244 3.910267 3.424093 5.027083 5.187326 0.000000 3.149267 1.959292 3.352769 4.133295 4.745429 2.069366 4.702406 3.143520 4.212713 3.308584 5.312767 4.555810 1.505730 0.000000 2.798398 3.011212 2.968789 1.956094 4.508738 4.444742 3.091691 4.679943 2.144557 3.975616 3.634581 2.796932 4.030930 4.200178 0.000000 3.451075 3.263876 3.211908 3.177939 5.359036 3.962798 3.967716 4.869240 2.242899 3.789988 3.733186 4.002237 3.003858 3.685473 1.534911 0.000000 4.162450 3.860863 5.295085 4.957373 3.840568 5.297072 5.418263 3.914336 6.767588 5.738736 7.517721 4.601240 6.195083 4.724069 6.487275 7.085281 0.000000 2.620133 2.513134 3.729704 3.565354 2.511574 4.618572 4.666312 3.591197 5.706395 5.077263 6.702487 3.655041 5.080720 3.694890 5.115841 5.708971 1.569566 0.000000 3.571214 2.706259 4.827189 4.073906 4.314354 3.385918 3.553889 1.713715 4.837042 3.565111 5.407769 3.246059 4.816901 3.527433 5.101753 5.583318 2.230789 2.143341 0.000000 3.619751 2.893278 4.940337 3.512304 4.665010 3.432080 2.010022 1.646449 3.714826 2.873892 4.085806 2.073464 5.007953 4.076339 4.263044 4.964599 3.591890 3.208808 1.643162 0.000000 2.731980 2.762512 1.795792 3.344816 4.357367 4.244157 5.210049 5.211215 4.101645 4.792653 5.627156 4.730038 2.464016 2.846691 2.894758 2.215599 6.372217 4.892341 5.442472 5.456010 0.000000 4.270395 4.149019 3.282334 4.712648 5.880711 4.852603 6.218183 6.232303 4.631921 5.422526 6.038886 5.996443 2.702343 3.714208 3.740852 2.531103 7.806283 6.375278 6.736411 6.678920 1.552962 0.000000 1.428281 2.297015 2.390284 2.389970 0.959559 5.124609 4.615421 4.472483 5.330970 5.439210 6.584864 3.298997 4.973962 3.906109 4.126173 4.878544 3.226231 1.741015 3.424777 3.857387 3.953465 5.504773 0.000000 4.572237 3.237590 5.356559 4.821634 6.245559 0.986856 3.320048 1.458847 3.264048 0.977406 3.485289 4.080091 3.283371 2.888887 4.578647 4.345044 5.210329 4.696517 3.093073 2.854995 4.926943 5.621412 5.319306 0.000000 4.576070 3.847712 5.282801 3.977302 6.365353 3.238838 1.857485 3.294919 0.997989 1.862416 0.962219 3.112104 4.319583 4.452630 3.012115 3.187963 6.621187 5.759186 4.542586 3.292920 4.880071 5.463743 5.657085 2.813073 0.000000 3.550804 3.265964 4.802197 2.830322 4.637151 4.231826 0.978370 2.920455 3.077749 3.307359 3.489904 0.972453 5.433094 4.789499 3.427415 4.471630 4.681980 4.003125 3.051840 1.539520 5.374251 6.560369 4.019415 3.702454 2.796901 0.000000 3.966311 2.759672 4.053656 4.792601 5.669259 1.765095 5.001407 3.417355 4.180416 3.136432 5.149324 5.116018 0.970385 0.967922 4.495764 3.698455 5.555176 4.616874 4.168465 4.568389 3.146629 3.623499 4.838486 2.735062 4.391683 5.253730 0.000000 3.532461 3.437731 3.582945 2.872625 5.371747 4.208989 3.305278 4.772070 1.655013 3.679478 3.133266 3.428530 3.747195 4.221852 0.970209 0.974925 7.073667 5.749587 5.489732 4.612484 3.003533 3.483704 4.914388 4.375475 2.643432 3.865397 4.304355 0.000000 3.407464 2.939908 4.538867 4.275154 3.492138 4.406659 4.764410 3.175948 5.922173 4.904886 6.740847 4.004520 5.245921 3.787963 5.671046 6.177036 0.961343 0.985607 1.580943 3.009406 5.487573 6.896829 2.709593 4.388359 5.821556 4.124476 4.625489 6.208358 0.000000 3.973471 3.003517 5.231727 4.195353 4.983265 3.058052 2.899185 1.053684 4.278615 2.865216 4.613603 3.018254 4.839214 3.761902 4.926285 5.396764 3.183391 3.064527 1.011582 1.025962 5.645617 6.832137 4.098093 2.502874 3.818955 2.558039 4.225984 5.199161 2.589337 0.000000 3.502139 3.244622 2.743449 3.950644 5.265108 4.007608 5.313166 5.289272 3.845821 4.538776 5.285837 5.110669 2.040024 2.928479 3.045590 1.888111 6.978785 5.567541 5.808588 5.719197 0.976934 0.962369 4.789911 4.736003 4.635408 5.640633 2.916639 2.832922 6.053919 5.877675 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:-.0312,-1.6867,-.4561;.1811,-.6227,.4504;-1.2213,-2.3762,-.0854;-.2828,-1.0964,-1.7539;1.0513,-3.3138,-.9619;-.0077,1.8708,1.9553;.6493,1.8582,-1.8642;1.7193,1.7307,.8558;-1.4549,2.1001,-1.1326;.0287,2.7065,.6323;-1.1004,3.6076,-1.4268;.8922,.3483,-2.0819;-1.7866,.3733,2.3601;-.3748,-.1418,2.2666;-1.8573,.0602,-1.658;-2.7735,.4084,-.4768;3.9184,-1.5075,.8455;2.416,-1.7718,.476;2.7021,.348,.6127;2.1216,1.2164,-.6557;-2.4523,-1.3915,.7747;-3.858,-1.0125,1.3153;1.1376,-2.5076,-.4488;.572,2.4471,1.4023;-.7405,2.7933,-1.0616;1.3587,1.1968,-1.9927;-.8966,.5442,2.7071;-2.422,.769,-1.3116;3.0276,-1.1617,.9506;2.4947,1.2865,.2975;-3.0027,-.6423,1.0751; 0.4909283 0.4735955 0.3866082 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99434198658 -1012.99434199 1 1.009878547666e+03 -4.648212218225e+03 1.502377588102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.45% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 1.09D+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= 2.79D+00 1.78D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.25D-02 1.45D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 7.27D-05 1.03D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.21D-07 3.08D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.11D-10 7.38D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 7.48D-14 2.55D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 7.46D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.415 -1.786 94.680 -0.276 -0.595 87.617 112.293 -1.892 112.213 -0.578 0.984 105.743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18964.600S Wed Mar 13 19:20:55 2024 -24.65200 -24.64988 -24.64845 -19.18102 -19.15942 -19.15096 -19.14991 -19.14283 -19.13438 -19.13298 -19.12575 -19.12504 -6.86030 -1.20540 -1.16191 -1.15998 -1.08774 -1.04959 -1.04385 -1.03893 -1.03172 -1.02529 -1.01838 -1.01342 -1.01047 -0.59482 -0.58899 -0.57584 -0.57392 -0.56782 -0.56657 -0.55351 -0.54754 -0.54456 -0.53237 -0.52753 -0.50819 -0.50260 -0.45682 -0.44848 -0.44262 -0.43788 -0.42705 -0.42605 -0.41431 -0.41087 -0.40729 -0.39900 -0.39392 -0.39039 -0.38592 -0.37686 -0.36530 -0.35140 -0.34933 -0.34806 -0.34063 -0.33553 -0.33214 -0.32403 -0.31838 -0.01761 -0.00315 0.00960 0.02133 0.04100 0.05500 0.06556 0.07185 0.07834 0.09788 0.10151 0.10763 0.11385 0.12107 0.12899 0.13406 0.13830 0.14536 0.14818 0.15250 0.16147 0.16304 0.17241 0.17607 0.18076 0.18629 0.19177 0.19868 0.20400 0.20703 0.21247 0.21342 0.21934 0.22190 0.22560 0.23106 0.23483 0.24249 0.24459 0.24698 0.24954 0.26331 0.26763 0.27009 0.27676 0.27905 0.28289 0.28582 0.29129 0.29802 0.30304 0.31615 0.32206 0.32364 0.33008 0.33243 0.34143 0.34322 0.37095 0.38410 0.40097 0.41189 0.41754 0.42550 0.42716 0.44532 0.45541 0.46131 0.46838 0.47842 0.47949 0.49388 0.50184 0.51349 0.51671 0.52512 0.53338 0.53786 0.54718 0.55570 0.57151 0.57446 0.57844 0.59337 0.60772 0.61170 0.61904 0.62496 0.63265 0.63804 0.64658 0.65371 0.66648 0.68677 0.69883 0.76570 0.91854 0.93790 0.95366 0.95872 0.96920 0.97283 0.97556 0.97663 0.98129 0.99324 0.99733 1.01496 1.01916 1.02913 1.03897 1.04474 1.05739 1.06234 1.06305 1.06565 1.08082 1.08554 1.09137 1.09867 1.10531 1.11596 1.12267 1.14082 1.19115 1.22010 1.22730 1.24248 1.26030 1.27006 1.28307 1.28744 1.29975 1.30630 1.31165 1.32022 1.32892 1.34195 1.35384 1.37004 1.37869 1.38528 1.39795 1.40226 1.40984 1.42553 1.43113 1.43740 1.45665 1.46263 1.47317 1.48377 1.48639 1.50484 1.51347 1.52237 1.54143 1.54445 1.55842 1.57470 1.58094 1.59151 1.60295 1.62772 1.63085 1.64510 1.65582 1.67675 1.69842 1.70572 1.72124 1.72977 1.74039 1.76771 1.77996 1.78538 1.80539 1.81763 1.82314 1.84421 1.88822 1.97083 2.01424 2.02074 2.02464 2.03211 2.07068 2.12216 2.12891 2.15262 2.17965 2.19812 2.20404 2.23478 2.23997 2.25642 2.26938 2.28089 2.30685 2.33079 2.34906 2.37014 2.39089 2.41593 2.42720 2.42825 2.49071 2.50234 2.52144 2.58479 2.63076 2.65103 2.65821 2.68145 2.68938 2.70427 2.72293 2.74085 2.76077 2.76867 2.81568 2.82437 2.85979 2.90219 3.04532 3.05580 3.06557 3.10127 3.11696 3.12278 3.12582 3.12862 3.13346 3.14377 3.14675 3.16044 3.17655 3.18281 3.18989 3.20048 3.23076 3.27558 3.28297 3.29429 3.29883 3.31367 3.33371 3.34636 3.35830 3.36645 3.52654 3.55427 3.65571 3.67206 3.69284 3.69758 3.70717 3.73293 3.75535 3.78333 3.80332 3.81098 3.82784 3.83882 3.84491 3.85249 3.87125 3.87274 3.88094 3.89570 3.90616 3.91250 3.91717 3.92313 3.93624 3.93751 3.94908 3.96620 4.09572 4.20503 4.23480 4.35632 4.64200 4.70209 4.95683 4.97475 4.99558 4.99721 5.00215 5.02030 5.03005 5.05315 5.16463 5.31184 5.35378 5.36882 5.38385 5.41720 5.42070 5.44656 5.48117 5.57688 5.61923 5.63192 5.64293 5.65290 5.65806 5.67505 5.70223 5.72089 5.77495 6.33745 6.39878 6.42332 6.48954 6.52248 6.56731 6.58378 6.64225 6.67028 14.55623 49.86445 49.88128 49.89398 49.90064 49.90627 49.91858 49.93796 49.94523 49.95570 66.83840 66.86351 66.86934 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 0.919766 -0.429846 -0.415759 -0.420432 0.290073 0.410871 0.341400 0.475823 0.419398 0.367335 0.313369 0.292828 0.337257 0.259315 0.284059 0.365057 0.285374 0.408535 0.497658 0.447000 0.306460 0.302242 -0.737514 -0.695121 -0.776664 -0.594083 -0.575520 -0.628549 -0.679689 -0.693723 -0.676920 -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 0.919766 -0.429846 -0.415759 -0.420432 -0.447441 0.083085 -0.043897 0.040145 0.021052 0.020567 0.014220 0.726758 -0.068217 -0.00000 -2.54403930e-01 -4.34840728e-01 -4.03843300e-01 9.64146794e+01 -1.78619771e+00 9.46798715e+01 -2.75868909e-01 -5.95029604e-01 8.76171708e+01 -3.9481 -0.0008 -0.0007 0.0003 3.4150 5.2351 36.2676 52.7654 61.5646 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 36.2490 52.7641 61.5624 68.0206 69.6060 79.9813 86.0348 88.8546 112.3561 122.1989 133.0138 142.3256 151.0315 167.2313 172.4893 179.0902 185.5013 192.3867 212.3531 232.2701 236.8550 251.9671 274.8799 314.8807 317.7526 330.6369 335.7927 354.3897 361.3753 370.9219 394.4065 414.2430 450.1535 481.8127 489.4467 499.0311 510.3336 522.8495 542.8421 551.1356 587.8517 610.5863 656.0305 698.6511 723.7062 733.8694 738.6691 744.9671 763.7869 849.8930 868.0282 918.9489 957.7233 960.7114 998.9992 1045.6535 1053.8927 1125.4950 1155.6832 1374.7133 1637.7972 1649.9910 1661.8734 1692.1778 1704.5910 1711.2840 1733.9525 1749.4697 1857.7925 2271.7024 2720.8386 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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:1.392,-.9821,.0505;.7383,.1965,-.3767;2.3292,-.645,1.0688;.3907,-1.8229,.6721;2.5334,-2.354,-.8933;-.9357,2.5813,-.5454;-2.4792,-.9466,-.1066;-1.4693,1.1339,-1.8987;-2.127,.3107,1.7146;-2.2108,1.7476,-.1859;-3.6656,.578,1.5;-1.2176,-1.8117,-.3221;.8343,2.7639,1.0053;1.0724,2.1267,-.338;-.4097,-.8828,2.1894;-.1475,.5227,2.7477;1.1777,-.7302,-4.0988;1.4864,-.7952,-2.5613;-.4366,.1171,-2.8133;-1.6348,-.5041,-1.8762;1.9309,.8137,2.0375;1.9875,1.7877,3.2457;1.9819,-1.5956,-1.0966;-1.7544,2.187,-.9302;-2.8322,.4802,1.0291;-2.0232,-1.5023,-.7704;.6875,2.9211,.059;-.8456,-.1515,2.6545;1.0262,-.2791,-3.2636;-1.3855,.2721,-2.4991;1.4385,1.5175,2.5029; 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/ CONF80 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 1122.9967988372 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) -0.0350583663 0.000000 1.413880 0.000000 1.424443 2.308420 0.000000 1.447737 2.301883 2.302693 0.000000 2.018726 3.161367 2.610001 2.706224 0.000000 4.297816 2.918509 4.865633 4.757960 6.042519 0.000000 3.874574 3.425138 4.959170 3.100125 5.265498 3.875636 0.000000 4.057537 2.840472 5.137992 4.337154 5.403425 2.052051 2.925677 0.000000 4.101735 3.549082 4.603047 3.460882 5.968293 3.417893 2.240909 3.763723 0.000000 4.526401 3.337614 5.283116 4.500327 6.311206 1.565295 2.708719 1.964744 2.384020 0.000000 5.487695 4.802229 6.133458 4.785732 7.263031 3.955888 2.512612 4.084577 1.576323 2.515276 0.000000 2.763564 2.803796 3.984442 1.890874 3.832828 4.407627 1.544763 3.350397 3.078854 3.697796 3.875945 0.000000 3.905891 2.917336 3.722905 4.620231 5.717056 2.360262 5.097380 4.049244 3.910267 3.424093 5.027083 5.187326 0.000000 3.149267 1.959292 3.352769 4.133295 4.745429 2.069366 4.702406 3.143520 4.212713 3.308584 5.312767 4.555810 1.505730 0.000000 2.798398 3.011212 2.968789 1.956094 4.508738 4.444742 3.091691 4.679943 2.144557 3.975616 3.634581 2.796932 4.030930 4.200178 0.000000 3.451075 3.263876 3.211908 3.177939 5.359036 3.962798 3.967716 4.869240 2.242899 3.789988 3.733186 4.002237 3.003858 3.685473 1.534911 0.000000 4.162450 3.860863 5.295085 4.957373 3.840568 5.297072 5.418263 3.914336 6.767588 5.738736 7.517721 4.601240 6.195083 4.724069 6.487275 7.085281 0.000000 2.620133 2.513134 3.729704 3.565354 2.511574 4.618572 4.666312 3.591197 5.706395 5.077263 6.702487 3.655041 5.080720 3.694890 5.115841 5.708971 1.569566 0.000000 3.571214 2.706259 4.827189 4.073906 4.314354 3.385918 3.553889 1.713715 4.837042 3.565111 5.407769 3.246059 4.816901 3.527433 5.101753 5.583318 2.230789 2.143341 0.000000 3.619751 2.893278 4.940337 3.512304 4.665010 3.432080 2.010022 1.646449 3.714826 2.873892 4.085806 2.073464 5.007953 4.076339 4.263044 4.964599 3.591890 3.208808 1.643162 0.000000 2.731980 2.762512 1.795792 3.344816 4.357367 4.244157 5.210049 5.211215 4.101645 4.792653 5.627156 4.730038 2.464016 2.846691 2.894758 2.215599 6.372217 4.892341 5.442472 5.456010 0.000000 4.270395 4.149019 3.282334 4.712648 5.880711 4.852603 6.218183 6.232303 4.631921 5.422526 6.038886 5.996443 2.702343 3.714208 3.740852 2.531103 7.806283 6.375278 6.736411 6.678920 1.552962 0.000000 1.428281 2.297015 2.390284 2.389970 0.959559 5.124609 4.615421 4.472483 5.330970 5.439210 6.584864 3.298997 4.973962 3.906109 4.126173 4.878544 3.226231 1.741015 3.424777 3.857387 3.953465 5.504773 0.000000 4.572237 3.237590 5.356559 4.821634 6.245559 0.986856 3.320048 1.458847 3.264048 0.977406 3.485289 4.080091 3.283371 2.888887 4.578647 4.345044 5.210329 4.696517 3.093073 2.854995 4.926943 5.621412 5.319306 0.000000 4.576070 3.847712 5.282801 3.977302 6.365353 3.238838 1.857485 3.294919 0.997989 1.862416 0.962219 3.112104 4.319583 4.452630 3.012115 3.187963 6.621187 5.759186 4.542586 3.292920 4.880071 5.463743 5.657085 2.813073 0.000000 3.550804 3.265964 4.802197 2.830322 4.637151 4.231826 0.978370 2.920455 3.077749 3.307359 3.489904 0.972453 5.433094 4.789499 3.427415 4.471630 4.681980 4.003125 3.051840 1.539520 5.374251 6.560369 4.019415 3.702454 2.796901 0.000000 3.966311 2.759672 4.053656 4.792601 5.669259 1.765095 5.001407 3.417355 4.180416 3.136432 5.149324 5.116018 0.970385 0.967922 4.495764 3.698455 5.555176 4.616874 4.168465 4.568389 3.146629 3.623499 4.838486 2.735062 4.391683 5.253730 0.000000 3.532461 3.437731 3.582945 2.872625 5.371747 4.208989 3.305278 4.772070 1.655013 3.679478 3.133266 3.428530 3.747195 4.221852 0.970209 0.974925 7.073667 5.749587 5.489732 4.612484 3.003533 3.483704 4.914388 4.375475 2.643432 3.865397 4.304355 0.000000 3.407464 2.939908 4.538867 4.275154 3.492138 4.406659 4.764410 3.175948 5.922173 4.904886 6.740847 4.004520 5.245921 3.787963 5.671046 6.177036 0.961343 0.985607 1.580943 3.009406 5.487573 6.896829 2.709593 4.388359 5.821556 4.124476 4.625489 6.208358 0.000000 3.973471 3.003517 5.231727 4.195353 4.983265 3.058052 2.899185 1.053684 4.278615 2.865216 4.613603 3.018254 4.839214 3.761902 4.926285 5.396764 3.183391 3.064527 1.011582 1.025962 5.645617 6.832137 4.098093 2.502874 3.818955 2.558039 4.225984 5.199161 2.589337 0.000000 3.502139 3.244622 2.743449 3.950644 5.265108 4.007608 5.313166 5.289272 3.845821 4.538776 5.285837 5.110669 2.040024 2.928479 3.045590 1.888111 6.978785 5.567541 5.808588 5.719197 0.976934 0.962369 4.789911 4.736003 4.635408 5.640633 2.916639 2.832922 6.053919 5.877675 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:-.0312,-1.6867,-.4561;.1811,-.6227,.4504;-1.2213,-2.3762,-.0854;-.2828,-1.0964,-1.7539;1.0513,-3.3138,-.9619;-.0077,1.8708,1.9553;.6493,1.8582,-1.8642;1.7193,1.7307,.8558;-1.4549,2.1001,-1.1326;.0287,2.7065,.6323;-1.1004,3.6076,-1.4268;.8922,.3483,-2.0819;-1.7866,.3733,2.3601;-.3748,-.1418,2.2666;-1.8573,.0602,-1.658;-2.7735,.4084,-.4768;3.9184,-1.5075,.8455;2.416,-1.7718,.476;2.7021,.348,.6127;2.1216,1.2164,-.6557;-2.4523,-1.3915,.7747;-3.858,-1.0125,1.3153;1.1376,-2.5076,-.4488;.572,2.4471,1.4023;-.7405,2.7933,-1.0616;1.3587,1.1968,-1.9927;-.8966,.5442,2.7071;-2.422,.769,-1.3116;3.0276,-1.1617,.9506;2.4947,1.2865,.2975;-3.0027,-.6423,1.0751; 0.4909283 0.4735955 0.3866082 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99434198660 -1012.99434199 1 1.009878559700e+03 -4.648212218997e+03 1.502377576839e+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. PT162S Wed Mar 13 19:21:15 2024 -24.65200 -24.64988 -24.64845 -19.18102 -19.15942 -19.15096 -19.14991 -19.14283 -19.13438 -19.13298 -19.12575 -19.12504 -6.86030 -1.20540 -1.16191 -1.15998 -1.08774 -1.04959 -1.04385 -1.03893 -1.03172 -1.02529 -1.01838 -1.01342 -1.01047 -0.59482 -0.58899 -0.57584 -0.57392 -0.56782 -0.56657 -0.55351 -0.54754 -0.54456 -0.53237 -0.52753 -0.50819 -0.50260 -0.45682 -0.44848 -0.44262 -0.43788 -0.42705 -0.42605 -0.41431 -0.41087 -0.40729 -0.39900 -0.39392 -0.39039 -0.38592 -0.37686 -0.36530 -0.35140 -0.34933 -0.34806 -0.34063 -0.33553 -0.33214 -0.32403 -0.31838 -0.01761 -0.00315 0.00960 0.02133 0.04100 0.05500 0.06556 0.07185 0.07834 0.09788 0.10151 0.10763 0.11385 0.12107 0.12899 0.13406 0.13830 0.14536 0.14818 0.15250 0.16147 0.16304 0.17241 0.17607 0.18076 0.18629 0.19177 0.19868 0.20400 0.20703 0.21247 0.21342 0.21934 0.22190 0.22560 0.23106 0.23483 0.24249 0.24459 0.24698 0.24954 0.26331 0.26763 0.27009 0.27676 0.27905 0.28289 0.28582 0.29129 0.29802 0.30304 0.31615 0.32206 0.32364 0.33008 0.33243 0.34143 0.34322 0.37095 0.38410 0.40097 0.41189 0.41754 0.42550 0.42716 0.44532 0.45541 0.46131 0.46838 0.47842 0.47949 0.49388 0.50184 0.51349 0.51671 0.52512 0.53338 0.53786 0.54718 0.55570 0.57151 0.57446 0.57844 0.59337 0.60772 0.61170 0.61904 0.62496 0.63265 0.63804 0.64658 0.65371 0.66648 0.68677 0.69883 0.76570 0.91854 0.93790 0.95366 0.95872 0.96920 0.97283 0.97556 0.97663 0.98129 0.99324 0.99733 1.01496 1.01916 1.02913 1.03897 1.04474 1.05739 1.06234 1.06305 1.06565 1.08082 1.08554 1.09137 1.09867 1.10531 1.11596 1.12267 1.14082 1.19115 1.22010 1.22730 1.24248 1.26030 1.27006 1.28307 1.28744 1.29975 1.30630 1.31165 1.32022 1.32892 1.34195 1.35384 1.37004 1.37869 1.38528 1.39795 1.40226 1.40984 1.42553 1.43113 1.43740 1.45665 1.46263 1.47317 1.48377 1.48639 1.50484 1.51347 1.52237 1.54143 1.54445 1.55842 1.57470 1.58094 1.59151 1.60295 1.62772 1.63085 1.64510 1.65582 1.67675 1.69842 1.70572 1.72124 1.72977 1.74039 1.76771 1.77996 1.78538 1.80539 1.81763 1.82314 1.84421 1.88822 1.97083 2.01424 2.02074 2.02464 2.03211 2.07068 2.12216 2.12891 2.15262 2.17965 2.19812 2.20404 2.23478 2.23997 2.25642 2.26938 2.28089 2.30685 2.33079 2.34906 2.37014 2.39089 2.41593 2.42720 2.42825 2.49071 2.50234 2.52144 2.58479 2.63076 2.65103 2.65821 2.68145 2.68938 2.70427 2.72293 2.74085 2.76077 2.76867 2.81568 2.82437 2.85979 2.90219 3.04532 3.05580 3.06557 3.10127 3.11696 3.12278 3.12582 3.12862 3.13346 3.14377 3.14675 3.16044 3.17655 3.18281 3.18989 3.20048 3.23076 3.27558 3.28297 3.29429 3.29883 3.31367 3.33371 3.34636 3.35830 3.36645 3.52654 3.55427 3.65571 3.67206 3.69284 3.69758 3.70717 3.73293 3.75535 3.78333 3.80332 3.81098 3.82784 3.83882 3.84491 3.85249 3.87125 3.87274 3.88094 3.89570 3.90616 3.91250 3.91717 3.92313 3.93624 3.93751 3.94908 3.96620 4.09572 4.20503 4.23480 4.35632 4.64200 4.70209 4.95683 4.97475 4.99558 4.99721 5.00215 5.02030 5.03005 5.05315 5.16463 5.31184 5.35378 5.36882 5.38385 5.41720 5.42070 5.44656 5.48117 5.57688 5.61923 5.63192 5.64293 5.65289 5.65806 5.67505 5.70223 5.72089 5.77495 6.33745 6.39878 6.42332 6.48954 6.52248 6.56731 6.58378 6.64225 6.67028 14.55623 49.86445 49.88128 49.89398 49.90064 49.90627 49.91858 49.93796 49.94523 49.95570 66.83840 66.86351 66.86934 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 0.919766 -0.429846 -0.415760 -0.420432 0.290073 0.410871 0.341400 0.475823 0.419398 0.367335 0.313369 0.292828 0.337257 0.259315 0.284059 0.365057 0.285374 0.408536 0.497658 0.447000 0.306460 0.302242 -0.737514 -0.695120 -0.776665 -0.594082 -0.575519 -0.628549 -0.679689 -0.693724 -0.676920 -0.00000 -0.6466 -1.1053 -1.0265 1.6411 -64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808 12.0805 4.0876 -16.1681 -8.4242 -3.5748 -5.3808 -4.1738 1.1925 -22.8816 -8.8608 -46.6108 35.9152 -8.2792 -12.5877 -34.8545 12.3420 -1142.1404 -1219.7592 -1079.4681 -34.2648 -78.6018 -131.3825 -63.7688 22.8159 -22.0527 -441.0932 -428.4526 -383.8883 -23.6471 -5.6828 -6.7708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.994342 RMSD=4.407e-09 Dipole=0.2777053,-0.4700336,0.34474 Quadrupole=2.4345142,-8.7447542,6.31024,-2.755787,-3.2468976,10.0124742 PG=C01 [X(B1F3H18O9)] 0 1.3920488112 -0.9821413046 0.0504540119 0 0.7382757135 0.1964963733 -0.3766882932 0 2.3292236166 -0.6450257986 1.0688324597 0 0.3907393891 -1.8228677338 0.672145342 0 2.5333994519 -2.3539734874 -0.8932877235 0 -0.9356899848 2.5812517837 -0.5454336022 0 -2.4791757142 -0.9465893808 -0.106633982 0 -1.4692570078 1.1338538393 -1.8986741185 0 -2.1269636744 0.3107301125 1.7145650108 0 -2.2108303148 1.7476387348 -0.1859116138 0 -3.6655727607 0.5780093667 1.5000024379 0 -1.2176240803 -1.8116733392 -0.3220607961 0 0.8342614385 2.7639433269 1.0052867835 0 1.0724482902 2.1266921775 -0.3379930477 0 -0.4096719337 -0.8828322122 2.1893720567 0 -0.147500828 0.5226824127 2.7477140922 0 1.1777477632 -0.7301979707 -4.0988337489 0 1.4864484767 -0.7952460411 -2.5612996799 0 -0.4365541736 0.1171375294 -2.8133493276 0 -1.6348259007 -0.5040953884 -1.8762276249 0 1.9308954916 0.8137216511 2.0374705646 0 1.9875038068 1.7876781775 3.2457322355 0 1.9818590106 -1.5955520981 -1.0966459426 0 -1.7544368408 2.1869631292 -0.9302383248 0 -2.8321913195 0.4802285161 1.0290683589 0 -2.0232043688 -1.5022605134 -0.7703566265 0 0.6874872934 2.9210811666 0.0590250964 0 -0.8455912014 -0.1514578371 2.654530227 0 1.026226918 -0.2790536877 -3.2635546954 0 -1.3855378282 0.2720668616 -2.4991439511 0 1.4385014603 1.5174906343 2.5029344217 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:1.392,-.9821,.0505;.7383,.1965,-.3767;2.3292,-.645,1.0688;.3907,-1.8229,.6721;2.5334,-2.354,-.8933;-.9357,2.5813,-.5454;-2.4792,-.9466,-.1066;-1.4693,1.1339,-1.8987;-2.127,.3107,1.7146;-2.2108,1.7476,-.1859;-3.6656,.578,1.5;-1.2176,-1.8117,-.3221;.8343,2.7639,1.0053;1.0724,2.1267,-.338;-.4097,-.8828,2.1894;-.1475,.5227,2.7477;1.1777,-.7302,-4.0988;1.4864,-.7952,-2.5613;-.4366,.1171,-2.8133;-1.6348,-.5041,-1.8762;1.9309,.8137,2.0375;1.9875,1.7877,3.2457;1.9819,-1.5956,-1.0966;-1.7544,2.187,-.9302;-2.8322,.4802,1.0291;-2.0232,-1.5023,-.7704;.6875,2.9211,.059;-.8456,-.1515,2.6545;1.0262,-.2791,-3.2636;-1.3855,.2721,-2.4991;1.4385,1.5175,2.5029; 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/ CONF80 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 1122.9967988372 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) -0.0350583663 0.000000 1.413880 0.000000 1.424443 2.308420 0.000000 1.447737 2.301883 2.302693 0.000000 2.018726 3.161367 2.610001 2.706224 0.000000 4.297816 2.918509 4.865633 4.757960 6.042519 0.000000 3.874574 3.425138 4.959170 3.100125 5.265498 3.875636 0.000000 4.057537 2.840472 5.137992 4.337154 5.403425 2.052051 2.925677 0.000000 4.101735 3.549082 4.603047 3.460882 5.968293 3.417893 2.240909 3.763723 0.000000 4.526401 3.337614 5.283116 4.500327 6.311206 1.565295 2.708719 1.964744 2.384020 0.000000 5.487695 4.802229 6.133458 4.785732 7.263031 3.955888 2.512612 4.084577 1.576323 2.515276 0.000000 2.763564 2.803796 3.984442 1.890874 3.832828 4.407627 1.544763 3.350397 3.078854 3.697796 3.875945 0.000000 3.905891 2.917336 3.722905 4.620231 5.717056 2.360262 5.097380 4.049244 3.910267 3.424093 5.027083 5.187326 0.000000 3.149267 1.959292 3.352769 4.133295 4.745429 2.069366 4.702406 3.143520 4.212713 3.308584 5.312767 4.555810 1.505730 0.000000 2.798398 3.011212 2.968789 1.956094 4.508738 4.444742 3.091691 4.679943 2.144557 3.975616 3.634581 2.796932 4.030930 4.200178 0.000000 3.451075 3.263876 3.211908 3.177939 5.359036 3.962798 3.967716 4.869240 2.242899 3.789988 3.733186 4.002237 3.003858 3.685473 1.534911 0.000000 4.162450 3.860863 5.295085 4.957373 3.840568 5.297072 5.418263 3.914336 6.767588 5.738736 7.517721 4.601240 6.195083 4.724069 6.487275 7.085281 0.000000 2.620133 2.513134 3.729704 3.565354 2.511574 4.618572 4.666312 3.591197 5.706395 5.077263 6.702487 3.655041 5.080720 3.694890 5.115841 5.708971 1.569566 0.000000 3.571214 2.706259 4.827189 4.073906 4.314354 3.385918 3.553889 1.713715 4.837042 3.565111 5.407769 3.246059 4.816901 3.527433 5.101753 5.583318 2.230789 2.143341 0.000000 3.619751 2.893278 4.940337 3.512304 4.665010 3.432080 2.010022 1.646449 3.714826 2.873892 4.085806 2.073464 5.007953 4.076339 4.263044 4.964599 3.591890 3.208808 1.643162 0.000000 2.731980 2.762512 1.795792 3.344816 4.357367 4.244157 5.210049 5.211215 4.101645 4.792653 5.627156 4.730038 2.464016 2.846691 2.894758 2.215599 6.372217 4.892341 5.442472 5.456010 0.000000 4.270395 4.149019 3.282334 4.712648 5.880711 4.852603 6.218183 6.232303 4.631921 5.422526 6.038886 5.996443 2.702343 3.714208 3.740852 2.531103 7.806283 6.375278 6.736411 6.678920 1.552962 0.000000 1.428281 2.297015 2.390284 2.389970 0.959559 5.124609 4.615421 4.472483 5.330970 5.439210 6.584864 3.298997 4.973962 3.906109 4.126173 4.878544 3.226231 1.741015 3.424777 3.857387 3.953465 5.504773 0.000000 4.572237 3.237590 5.356559 4.821634 6.245559 0.986856 3.320048 1.458847 3.264048 0.977406 3.485289 4.080091 3.283371 2.888887 4.578647 4.345044 5.210329 4.696517 3.093073 2.854995 4.926943 5.621412 5.319306 0.000000 4.576070 3.847712 5.282801 3.977302 6.365353 3.238838 1.857485 3.294919 0.997989 1.862416 0.962219 3.112104 4.319583 4.452630 3.012115 3.187963 6.621187 5.759186 4.542586 3.292920 4.880071 5.463743 5.657085 2.813073 0.000000 3.550804 3.265964 4.802197 2.830322 4.637151 4.231826 0.978370 2.920455 3.077749 3.307359 3.489904 0.972453 5.433094 4.789499 3.427415 4.471630 4.681980 4.003125 3.051840 1.539520 5.374251 6.560369 4.019415 3.702454 2.796901 0.000000 3.966311 2.759672 4.053656 4.792601 5.669259 1.765095 5.001407 3.417355 4.180416 3.136432 5.149324 5.116018 0.970385 0.967922 4.495764 3.698455 5.555176 4.616874 4.168465 4.568389 3.146629 3.623499 4.838486 2.735062 4.391683 5.253730 0.000000 3.532461 3.437731 3.582945 2.872625 5.371747 4.208989 3.305278 4.772070 1.655013 3.679478 3.133266 3.428530 3.747195 4.221852 0.970209 0.974925 7.073667 5.749587 5.489732 4.612484 3.003533 3.483704 4.914388 4.375475 2.643432 3.865397 4.304355 0.000000 3.407464 2.939908 4.538867 4.275154 3.492138 4.406659 4.764410 3.175948 5.922173 4.904886 6.740847 4.004520 5.245921 3.787963 5.671046 6.177036 0.961343 0.985607 1.580943 3.009406 5.487573 6.896829 2.709593 4.388359 5.821556 4.124476 4.625489 6.208358 0.000000 3.973471 3.003517 5.231727 4.195353 4.983265 3.058052 2.899185 1.053684 4.278615 2.865216 4.613603 3.018254 4.839214 3.761902 4.926285 5.396764 3.183391 3.064527 1.011582 1.025962 5.645617 6.832137 4.098093 2.502874 3.818955 2.558039 4.225984 5.199161 2.589337 0.000000 3.502139 3.244622 2.743449 3.950644 5.265108 4.007608 5.313166 5.289272 3.845821 4.538776 5.285837 5.110669 2.040024 2.928479 3.045590 1.888111 6.978785 5.567541 5.808588 5.719197 0.976934 0.962369 4.789911 4.736003 4.635408 5.640633 2.916639 2.832922 6.053919 5.877675 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:-.0312,-1.6867,-.4561;.1811,-.6227,.4504;-1.2213,-2.3762,-.0854;-.2828,-1.0964,-1.7539;1.0513,-3.3138,-.9619;-.0077,1.8708,1.9553;.6493,1.8582,-1.8642;1.7193,1.7307,.8558;-1.4549,2.1001,-1.1326;.0287,2.7065,.6323;-1.1004,3.6076,-1.4268;.8922,.3483,-2.0819;-1.7866,.3733,2.3601;-.3748,-.1418,2.2666;-1.8573,.0602,-1.658;-2.7735,.4084,-.4768;3.9184,-1.5075,.8455;2.416,-1.7718,.476;2.7021,.348,.6127;2.1216,1.2164,-.6557;-2.4523,-1.3915,.7747;-3.858,-1.0125,1.3153;1.1376,-2.5076,-.4488;.572,2.4471,1.4023;-.7405,2.7933,-1.0616;1.3587,1.1968,-1.9927;-.8966,.5442,2.7071;-2.422,.769,-1.3116;3.0276,-1.1617,.9506;2.4947,1.2865,.2975;-3.0027,-.6423,1.0751; 0.4909283 0.4735955 0.3866082 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99434198660 -1012.99434199 1 1.009878559700e+03 -4.648212218997e+03 1.502377576839e+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. PT5820.400S Wed Mar 13 19:35:07 2024 -24.65200 -24.64988 -24.64845 -19.18102 -19.15942 -19.15096 -19.14991 -19.14283 -19.13438 -19.13298 -19.12575 -19.12504 -6.86030 -1.20540 -1.16191 -1.15998 -1.08774 -1.04959 -1.04385 -1.03893 -1.03172 -1.02529 -1.01838 -1.01342 -1.01047 -0.59482 -0.58899 -0.57584 -0.57392 -0.56782 -0.56657 -0.55351 -0.54754 -0.54456 -0.53237 -0.52753 -0.50819 -0.50260 -0.45682 -0.44848 -0.44262 -0.43788 -0.42705 -0.42605 -0.41431 -0.41087 -0.40729 -0.39900 -0.39392 -0.39039 -0.38592 -0.37686 -0.36530 -0.35140 -0.34933 -0.34806 -0.34063 -0.33553 -0.33214 -0.32403 -0.31838 -0.01761 -0.00315 0.00960 0.02133 0.04100 0.05500 0.06556 0.07185 0.07834 0.09788 0.10151 0.10763 0.11385 0.12107 0.12899 0.13406 0.13830 0.14536 0.14818 0.15250 0.16147 0.16304 0.17241 0.17607 0.18076 0.18629 0.19177 0.19868 0.20400 0.20703 0.21247 0.21342 0.21934 0.22190 0.22560 0.23106 0.23483 0.24249 0.24459 0.24698 0.24954 0.26331 0.26763 0.27009 0.27676 0.27905 0.28289 0.28582 0.29129 0.29802 0.30304 0.31615 0.32206 0.32364 0.33008 0.33243 0.34143 0.34322 0.37095 0.38410 0.40097 0.41189 0.41754 0.42550 0.42716 0.44532 0.45541 0.46131 0.46838 0.47842 0.47949 0.49388 0.50184 0.51349 0.51671 0.52512 0.53338 0.53786 0.54718 0.55570 0.57151 0.57446 0.57844 0.59337 0.60772 0.61170 0.61904 0.62496 0.63265 0.63804 0.64658 0.65371 0.66648 0.68677 0.69883 0.76570 0.91854 0.93790 0.95366 0.95872 0.96920 0.97283 0.97556 0.97663 0.98129 0.99324 0.99733 1.01496 1.01916 1.02913 1.03897 1.04474 1.05739 1.06234 1.06305 1.06565 1.08082 1.08554 1.09137 1.09867 1.10531 1.11596 1.12267 1.14082 1.19115 1.22010 1.22730 1.24248 1.26030 1.27006 1.28307 1.28744 1.29975 1.30630 1.31165 1.32022 1.32892 1.34195 1.35384 1.37004 1.37869 1.38528 1.39795 1.40226 1.40984 1.42553 1.43113 1.43740 1.45665 1.46263 1.47317 1.48377 1.48639 1.50484 1.51347 1.52237 1.54143 1.54445 1.55842 1.57470 1.58094 1.59151 1.60295 1.62772 1.63085 1.64510 1.65582 1.67675 1.69842 1.70572 1.72124 1.72977 1.74039 1.76771 1.77996 1.78538 1.80539 1.81763 1.82314 1.84421 1.88822 1.97083 2.01424 2.02074 2.02464 2.03211 2.07068 2.12216 2.12891 2.15262 2.17965 2.19812 2.20404 2.23478 2.23997 2.25642 2.26938 2.28089 2.30685 2.33079 2.34906 2.37014 2.39089 2.41593 2.42720 2.42825 2.49071 2.50234 2.52144 2.58479 2.63076 2.65103 2.65821 2.68145 2.68938 2.70427 2.72293 2.74085 2.76077 2.76867 2.81568 2.82437 2.85979 2.90219 3.04532 3.05580 3.06557 3.10127 3.11696 3.12278 3.12582 3.12862 3.13346 3.14377 3.14675 3.16044 3.17655 3.18281 3.18989 3.20048 3.23076 3.27558 3.28297 3.29429 3.29883 3.31367 3.33371 3.34636 3.35830 3.36645 3.52654 3.55427 3.65571 3.67206 3.69284 3.69758 3.70717 3.73293 3.75535 3.78333 3.80332 3.81098 3.82784 3.83882 3.84491 3.85249 3.87125 3.87274 3.88094 3.89570 3.90616 3.91250 3.91717 3.92313 3.93624 3.93751 3.94908 3.96620 4.09572 4.20503 4.23480 4.35632 4.64200 4.70209 4.95683 4.97475 4.99558 4.99721 5.00215 5.02030 5.03005 5.05315 5.16463 5.31184 5.35378 5.36882 5.38385 5.41720 5.42070 5.44656 5.48117 5.57688 5.61923 5.63192 5.64293 5.65289 5.65806 5.67505 5.70223 5.72089 5.77495 6.33745 6.39878 6.42332 6.48954 6.52248 6.56731 6.58378 6.64225 6.67028 14.55623 49.86445 49.88128 49.89398 49.90064 49.90627 49.91858 49.93796 49.94523 49.95570 66.83840 66.86351 66.86934 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 0.919766 -0.429846 -0.415760 -0.420432 0.290073 0.410871 0.341400 0.475823 0.419398 0.367335 0.313369 0.292828 0.337257 0.259315 0.284059 0.365057 0.285374 0.408536 0.497658 0.447000 0.306460 0.302242 -0.737514 -0.695120 -0.776665 -0.594082 -0.575519 -0.628549 -0.679689 -0.693724 -0.676920 -0.00000 -0.6466 -1.1053 -1.0265 1.6411 -64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808 12.0805 4.0876 -16.1681 -8.4242 -3.5748 -5.3808 -4.1738 1.1925 -22.8816 -8.8608 -46.6108 35.9152 -8.2792 -12.5877 -34.8545 12.3420 -1142.1404 -1219.7592 -1079.4681 -34.2648 -78.6018 -131.3825 -63.7688 22.8159 -22.0527 -441.0932 -428.4526 -383.8883 -23.6471 -5.6828 -6.7708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.994342 RMSD=4.406e-09 Dipole=0.2777053,-0.4700336,0.34474 Quadrupole=2.4345142,-8.7447542,6.31024,-2.755787,-3.2468976,10.0124742 PG=C01 [X(B1F3H18O9)] 0 1.3920488112 -0.9821413046 0.0504540119 0 0.7382757135 0.1964963733 -0.3766882932 0 2.3292236166 -0.6450257986 1.0688324597 0 0.3907393891 -1.8228677338 0.672145342 0 2.5333994519 -2.3539734874 -0.8932877235 0 -0.9356899848 2.5812517837 -0.5454336022 0 -2.4791757142 -0.9465893808 -0.106633982 0 -1.4692570078 1.1338538393 -1.8986741185 0 -2.1269636744 0.3107301125 1.7145650108 0 -2.2108303148 1.7476387348 -0.1859116138 0 -3.6655727607 0.5780093667 1.5000024379 0 -1.2176240803 -1.8116733392 -0.3220607961 0 0.8342614385 2.7639433269 1.0052867835 0 1.0724482902 2.1266921775 -0.3379930477 0 -0.4096719337 -0.8828322122 2.1893720567 0 -0.147500828 0.5226824127 2.7477140922 0 1.1777477632 -0.7301979707 -4.0988337489 0 1.4864484767 -0.7952460411 -2.5612996799 0 -0.4365541736 0.1171375294 -2.8133493276 0 -1.6348259007 -0.5040953884 -1.8762276249 0 1.9308954916 0.8137216511 2.0374705646 0 1.9875038068 1.7876781775 3.2457322355 0 1.9818590106 -1.5955520981 -1.0966459426 0 -1.7544368408 2.1869631292 -0.9302383248 0 -2.8321913195 0.4802285161 1.0290683589 0 -2.0232043688 -1.5022605134 -0.7703566265 0 0.6874872934 2.9210811666 0.0590250964 0 -0.8455912014 -0.1514578371 2.654530227 0 1.026226918 -0.2790536877 -3.2635546954 0 -1.3855378282 0.2720668616 -2.4991439511 0 1.4385014603 1.5174906343 2.5029344217 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.392,-.9821,.0505;.7383,.1965,-.3767;2.3292,-.645,1.0688;.3907,-1.8229,.6721;2.5334,-2.354,-.8933;-.9357,2.5813,-.5454;-2.4792,-.9466,-.1066;-1.4693,1.1339,-1.8987;-2.127,.3107,1.7146;-2.2108,1.7476,-.1859;-3.6656,.578,1.5;-1.2176,-1.8117,-.3221;.8343,2.7639,1.0053;1.0724,2.1267,-.338;-.4097,-.8828,2.1894;-.1475,.5227,2.7477;1.1777,-.7302,-4.0988;1.4864,-.7952,-2.5613;-.4366,.1171,-2.8133;-1.6348,-.5041,-1.8762;1.9309,.8137,2.0375;1.9875,1.7877,3.2457;1.9819,-1.5956,-1.0966;-1.7544,2.187,-.9302;-2.8322,.4802,1.0291;-2.0232,-1.5023,-.7704;.6875,2.9211,.059;-.8456,-.1515,2.6545;1.0262,-.2791,-3.2636;-1.3855,.2721,-2.4991;1.4385,1.5175,2.5029; 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/ CONF80 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 1122.9967988372 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) -0.0350583663 0.000000 1.413880 0.000000 1.424443 2.308420 0.000000 1.447737 2.301883 2.302693 0.000000 2.018726 3.161367 2.610001 2.706224 0.000000 4.297816 2.918509 4.865633 4.757960 6.042519 0.000000 3.874574 3.425138 4.959170 3.100125 5.265498 3.875636 0.000000 4.057537 2.840472 5.137992 4.337154 5.403425 2.052051 2.925677 0.000000 4.101735 3.549082 4.603047 3.460882 5.968293 3.417893 2.240909 3.763723 0.000000 4.526401 3.337614 5.283116 4.500327 6.311206 1.565295 2.708719 1.964744 2.384020 0.000000 5.487695 4.802229 6.133458 4.785732 7.263031 3.955888 2.512612 4.084577 1.576323 2.515276 0.000000 2.763564 2.803796 3.984442 1.890874 3.832828 4.407627 1.544763 3.350397 3.078854 3.697796 3.875945 0.000000 3.905891 2.917336 3.722905 4.620231 5.717056 2.360262 5.097380 4.049244 3.910267 3.424093 5.027083 5.187326 0.000000 3.149267 1.959292 3.352769 4.133295 4.745429 2.069366 4.702406 3.143520 4.212713 3.308584 5.312767 4.555810 1.505730 0.000000 2.798398 3.011212 2.968789 1.956094 4.508738 4.444742 3.091691 4.679943 2.144557 3.975616 3.634581 2.796932 4.030930 4.200178 0.000000 3.451075 3.263876 3.211908 3.177939 5.359036 3.962798 3.967716 4.869240 2.242899 3.789988 3.733186 4.002237 3.003858 3.685473 1.534911 0.000000 4.162450 3.860863 5.295085 4.957373 3.840568 5.297072 5.418263 3.914336 6.767588 5.738736 7.517721 4.601240 6.195083 4.724069 6.487275 7.085281 0.000000 2.620133 2.513134 3.729704 3.565354 2.511574 4.618572 4.666312 3.591197 5.706395 5.077263 6.702487 3.655041 5.080720 3.694890 5.115841 5.708971 1.569566 0.000000 3.571214 2.706259 4.827189 4.073906 4.314354 3.385918 3.553889 1.713715 4.837042 3.565111 5.407769 3.246059 4.816901 3.527433 5.101753 5.583318 2.230789 2.143341 0.000000 3.619751 2.893278 4.940337 3.512304 4.665010 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1.857485 3.294919 0.997989 1.862416 0.962219 3.112104 4.319583 4.452630 3.012115 3.187963 6.621187 5.759186 4.542586 3.292920 4.880071 5.463743 5.657085 2.813073 0.000000 3.550804 3.265964 4.802197 2.830322 4.637151 4.231826 0.978370 2.920455 3.077749 3.307359 3.489904 0.972453 5.433094 4.789499 3.427415 4.471630 4.681980 4.003125 3.051840 1.539520 5.374251 6.560369 4.019415 3.702454 2.796901 0.000000 3.966311 2.759672 4.053656 4.792601 5.669259 1.765095 5.001407 3.417355 4.180416 3.136432 5.149324 5.116018 0.970385 0.967922 4.495764 3.698455 5.555176 4.616874 4.168465 4.568389 3.146629 3.623499 4.838486 2.735062 4.391683 5.253730 0.000000 3.532461 3.437731 3.582945 2.872625 5.371747 4.208989 3.305278 4.772070 1.655013 3.679478 3.133266 3.428530 3.747195 4.221852 0.970209 0.974925 7.073667 5.749587 5.489732 4.612484 3.003533 3.483704 4.914388 4.375475 2.643432 3.865397 4.304355 0.000000 3.407464 2.939908 4.538867 4.275154 3.492138 4.406659 4.764410 3.175948 5.922173 4.904886 6.740847 4.004520 5.245921 3.787963 5.671046 6.177036 0.961343 0.985607 1.580943 3.009406 5.487573 6.896829 2.709593 4.388359 5.821556 4.124476 4.625489 6.208358 0.000000 3.973471 3.003517 5.231727 4.195353 4.983265 3.058052 2.899185 1.053684 4.278615 2.865216 4.613603 3.018254 4.839214 3.761902 4.926285 5.396764 3.183391 3.064527 1.011582 1.025962 5.645617 6.832137 4.098093 2.502874 3.818955 2.558039 4.225984 5.199161 2.589337 0.000000 3.502139 3.244622 2.743449 3.950644 5.265108 4.007608 5.313166 5.289272 3.845821 4.538776 5.285837 5.110669 2.040024 2.928479 3.045590 1.888111 6.978785 5.567541 5.808588 5.719197 0.976934 0.962369 4.789911 4.736003 4.635408 5.640633 2.916639 2.832922 6.053919 5.877675 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:-.0312,-1.6867,-.4561;.1811,-.6227,.4504;-1.2213,-2.3762,-.0854;-.2828,-1.0964,-1.7539;1.0513,-3.3138,-.9619;-.0077,1.8708,1.9553;.6493,1.8582,-1.8642;1.7193,1.7307,.8558;-1.4549,2.1001,-1.1326;.0287,2.7065,.6323;-1.1004,3.6076,-1.4268;.8922,.3483,-2.0819;-1.7866,.3733,2.3601;-.3748,-.1418,2.2666;-1.8573,.0602,-1.658;-2.7735,.4084,-.4768;3.9184,-1.5075,.8455;2.416,-1.7718,.476;2.7021,.348,.6127;2.1216,1.2164,-.6557;-2.4523,-1.3915,.7747;-3.858,-1.0125,1.3153;1.1376,-2.5076,-.4488;.572,2.4471,1.4023;-.7405,2.7933,-1.0616;1.3587,1.1968,-1.9927;-.8966,.5442,2.7071;-2.422,.769,-1.3116;3.0276,-1.1617,.9506;2.4947,1.2865,.2975;-3.0027,-.6423,1.0751; 0.4909283 0.4735955 0.3866082 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.26D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00160541541 -1013.04364675697 -0.042041341559 -1013.04386161011 -0.000214853142 -1013.04415422307 -0.000292612958 -1013.04416912410 -0.000014901027 -1013.04417047533 -0.000001351232 -1013.04417056613 -0.000000090799 -1013.04417058224 -0.000000016112 -1013.04417058238 -0.000000000134 -1013.04417058 9 1.009730227750e+03 -4.648482178074e+03 1.502746039271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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14.42734 14.44318 14.44344 14.45092 14.45507 14.45966 14.46404 14.47626 14.48021 14.48549 14.49172 14.49630 14.53296 14.55153 14.65599 14.66366 14.66667 14.67309 14.67678 14.67865 14.69305 14.70904 14.80875 14.88420 15.00432 15.02609 15.04431 15.04820 15.05276 15.06400 15.08259 15.11636 16.09489 19.35391 19.36840 19.37917 19.38906 19.40634 19.42549 19.44311 19.46073 19.49513 19.52557 19.53500 19.56050 19.59778 19.65298 19.68568 49.99788 50.00004 50.01899 50.02999 50.03718 50.05310 50.06027 50.09174 50.18898 66.99291 67.07000 67.07794 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 1.139592 -0.342320 -0.434967 -0.473465 0.238585 0.435141 0.350240 0.606159 0.502527 0.365731 0.273098 0.308506 0.317274 0.301637 0.282927 0.365168 0.239244 0.414717 0.564835 0.559118 0.320833 0.264198 -0.896398 -0.774843 -0.775512 -0.678108 -0.646588 -0.668222 -0.677942 -0.860815 -0.620348 -0.00000 -0.4622 -0.7902 -0.9044 1.2869 -64.1391 -72.1998 -91.3968 -7.9788 -3.3511 -5.0284 11.7728 3.7121 -15.4849 -7.9788 -3.3511 -5.0284 -3.2510 2.9085 -21.0733 -7.9285 -43.4533 35.0697 -7.5396 -11.1521 -33.8208 11.7603 -1139.1200 -1216.1856 -1063.9236 -32.8131 -75.3194 -124.4415 -60.7782 21.2265 -18.6555 -441.0050 -423.2093 -380.8211 -23.8317 -4.0814 -6.5088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0441706 RMSD=9.572e-09 Dipole=0.1728413,-0.3951339,0.2652224 Quadrupole=2.1549297,-8.3610899,6.2061602,-2.6390563,-3.0205937,9.546452 PG=C01 [X(B1F3H18O9)] 0 1.3920488112 -0.9821413046 0.0504540119 0 0.7382757135 0.1964963733 -0.3766882932 0 2.3292236166 -0.6450257986 1.0688324597 0 0.3907393891 -1.8228677338 0.672145342 0 2.5333994519 -2.3539734874 -0.8932877235 0 -0.9356899848 2.5812517837 -0.5454336022 0 -2.4791757142 -0.9465893808 -0.106633982 0 -1.4692570078 1.1338538393 -1.8986741185 0 -2.1269636744 0.3107301125 1.7145650108 0 -2.2108303148 1.7476387348 -0.1859116138 0 -3.6655727607 0.5780093667 1.5000024379 0 -1.2176240803 -1.8116733392 -0.3220607961 0 0.8342614385 2.7639433269 1.0052867835 0 1.0724482902 2.1266921775 -0.3379930477 0 -0.4096719337 -0.8828322122 2.1893720567 0 -0.147500828 0.5226824127 2.7477140922 0 1.1777477632 -0.7301979707 -4.0988337489 0 1.4864484767 -0.7952460411 -2.5612996799 0 -0.4365541736 0.1171375294 -2.8133493276 0 -1.6348259007 -0.5040953884 -1.8762276249 0 1.9308954916 0.8137216511 2.0374705646 0 1.9875038068 1.7876781775 3.2457322355 0 1.9818590106 -1.5955520981 -1.0966459426 0 -1.7544368408 2.1869631292 -0.9302383248 0 -2.8321913195 0.4802285161 1.0290683589 0 -2.0232043688 -1.5022605134 -0.7703566265 0 0.6874872934 2.9210811666 0.0590250964 0 -0.8455912014 -0.1514578371 2.654530227 0 1.026226918 -0.2790536877 -3.2635546954 0 -1.3855378282 0.2720668616 -2.4991439511 0 1.4385014603 1.5174906343 2.5029344217