Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF64 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:1.5995,-.2798,.6112;2.3796,-1.4317,.3484;2.4414,.8029,.859;.8074,-.0022,-.5045;1.1626,-.9611,2.466;-2.2739,1.451,1.4782;1.6152,-2.5824,-.8172;-2.0804,1.6328,-.4147;-.0657,.9634,2.2658;-2.5311,.1008,.7515;-.3297,2.0925,3.3124;1.0522,-3.9993,-.666;.1674,2.8134,1.0186;1.2744,2.5599,.0017;-1.8077,-1.7492,-.0578;-1.0402,-1.2865,1.1935;-1.0605,-.5986,-2.5498;.1201,.3003,-2.9291;-.684,2.4806,-.771;-1.2533,1.3746,-1.8898;-.399,-2.6067,-1.6481;-1.7976,-2.8172,-2.3247;.6986,-.5236,1.7481;-2.7222,1.0795,.7026;-.5307,1.8177,2.4162;1.081,-3.2559,-1.2717;.4564,3.0568,.1183;-1.9358,-1.4304,.8507;-.8409,.2892,-2.9062;-1.5162,2.0797,-1.2017;-1.2836,-2.1895,-1.8128; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121551/Gau-4069332.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121551/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF64 #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/ CONF64 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 2 5 6 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 7 23 24 26 24 30 23 25 24 28 25 26 25 27 27 28 31 28 29 31 29 27 30 29 30 26 31 31 1.4158 1.3937 1.3961 1.471 1.8075 0.9602 0.9698 0.9724 1.4023 1.0664 1.7502 0.9843 0.9984 1.6459 0.9587 0.9594 1.8526 0.9764 0.9641 0.9713 1.8838 0.9697 0.9816 1.7674 0.9614 1.5567 1.0192 1.5431 1.0198 1.6593 0.9918 0.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 25 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 13 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 27 5 9 9 8 10 10 11 13 13 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.4001 109.0296 110.2459 109.2946 111.1802 107.6448 113.8677 160.2441 110.9405 110.8088 112.1444 105.9299 104.3484 109.7666 107.0128 99.9777 118.1816 104.9622 108.9714 114.8134 103.5394 102.5721 111.2058 107.2584 102.5486 104.9187 104.0405 109.7096 105.9476 106.5533 110.1564 110.2779 102.3118 101.0521 120.0665 109.5877 115.731 106.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 24 23 24 28 29 27 29 26 2 24 23 24 28 29 27 29 26 7 8 9 10 15 17 19 20 21 7 8 9 10 15 17 19 20 21 26 30 25 28 31 31 30 30 31 26 30 25 28 31 31 30 30 31 8 1 8 3 1 1 1 1 1 8 1 8 3 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2932 171.8755 169.8148 170.2295 174.0018 178.7576 178.7983 176.7129 192.8451 184.0444 182.6614 179.4847 182.0945 182.2005 169.4655 180.3976 182.1692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 23 2 2 3 3 4 4 1 1 1 1 5 5 6 6 8 8 6 6 10 10 27 27 25 25 7 7 7 12 12 12 13 13 14 14 10 10 10 16 16 16 17 17 18 18 18 18 18 20 20 20 1 1 1 1 1 1 1 1 1 2 2 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 13 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 2 2 2 23 23 23 23 23 23 26 26 25 25 25 25 28 28 28 28 30 30 30 30 25 25 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 7 7 7 5 9 5 9 5 9 12 21 11 13 11 13 15 16 15 16 19 20 19 20 9 11 14 19 15 17 22 15 17 22 8 20 8 20 17 21 22 17 21 22 8 19 8 19 15 21 22 15 21 22 -147.8501 -28.3761 89.5912 44.7906 170.044 -76.7162 48.5372 163.6071 -71.1395 -118.6444 0.8839 -118.9594 4.9444 6.3494 130.2532 -143.9205 -35.1317 -33.6803 75.1085 12.9689 131.4753 -98.1158 20.3906 46.9187 162.4681 -74.7578 41.0213 -58.527 47.9472 175.4294 57.8818 164.356 -68.1618 -2.8939 -120.9827 105.9793 -12.1095 23.7155 135.741 -106.7668 -82.2342 29.7912 147.2835 -9.0072 107.8533 -120.488 -3.6275 105.7024 -0.0698 -120.8287 -5.4105 -111.1827 128.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1113.1830225754 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00188 0.00303 0.00371 0.00461 0.00474 0.00684 0.00791 0.00873 0.01034 0.01145 0.01323 0.01581 0.01880 0.01969 0.02269 0.02454 0.02643 0.02819 0.03002 0.03159 0.03304 0.03760 0.03763 0.03987 0.04285 0.04503 0.04693 0.04776 0.04992 0.05179 0.05621 0.05758 0.05973 0.06360 0.06427 0.06623 0.06963 0.07353 0.07506 0.08057 0.08254 0.08909 0.09018 0.09533 0.09659 0.09960 0.10299 0.10491 0.10924 0.11215 0.11610 0.11894 0.12490 0.12962 0.13342 0.14115 0.16309 0.17641 0.18621 0.18841 0.20934 0.24872 0.33671 0.35295 0.38514 0.38979 0.40139 0.42647 0.44129 0.47230 0.47321 0.49165 0.50201 0.51752 0.52277 0.52694 0.53488 0.53941 0.54428 0.55132 0.55374 0.55535 0.55673 0.55937 0.58137 2.71763 -4.10709413e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68143 2.65974 2.68006 2.77409 3.42883 1.81831 1.84122 1.84160 2.72269 1.99968 3.30681 1.86797 1.88061 3.19529 1.81789 1.81614 3.58345 1.84424 1.83559 1.84025 3.56748 1.84089 1.84834 3.52909 1.83020 2.97744 1.92641 2.95166 1.92861 3.26373 1.86588 1.81819 1.92614 1.89661 1.92091 1.88992 1.94978 1.87887 1.89900 2.70789 1.92468 1.99738 2.01070 1.85843 1.81507 1.88642 1.87033 1.72181 2.14149 1.85638 2.02016 2.24265 1.80203 1.82820 1.99104 1.96664 1.79063 1.83842 1.78236 1.98320 1.74954 1.83412 1.90076 1.89948 1.69756 1.80303 2.09649 1.82151 2.13919 1.86483 3.08563 3.05542 2.92679 2.91756 3.00474 2.77945 3.09891 3.04176 2.98373 3.23759 3.20684 3.18741 3.12683 3.20300 3.25947 2.94195 3.11001 3.08596 -2.38743 -0.31758 1.73584 0.57057 2.87097 -1.57553 0.72487 2.63495 -1.34783 -2.90563 -0.33891 -2.20782 0.04135 0.08042 2.32959 -2.53003 -0.60087 -0.61748 1.31168 0.21085 2.21932 -1.71033 0.29814 0.76539 2.80560 -1.20295 0.88614 -0.59807 1.13475 -2.84737 1.86895 -2.68141 -0.38035 -0.15797 -2.15895 1.76722 -0.23377 0.46134 2.30939 -1.88868 -1.42565 0.42240 2.50752 0.17611 2.13722 -1.69307 0.26805 1.45943 -0.35961 -2.44751 -0.29224 -2.11127 2.08401 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00012 -0.00005 -0.00008 0.00001 -0.00036 0.00001 0.00000 0.00001 0.00008 -0.00002 0.00015 0.00000 -0.00002 0.00023 0.00000 -0.00001 -0.00025 0.00003 0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00012 -0.00001 -0.00015 0.00006 -0.00016 0.00006 0.00004 -0.00000 -0.00000 -0.00005 -0.00000 -0.00006 0.00005 0.00001 0.00007 0.00012 0.00007 -0.00013 -0.00012 0.00002 -0.00009 -0.00004 -0.00002 0.00001 0.00003 0.00006 0.00007 0.00006 0.00017 -0.00005 -0.00011 -0.00008 -0.00026 -0.00005 -0.00003 0.00004 -0.00019 0.00001 0.00004 -0.00002 0.00003 0.00016 0.00010 -0.00028 -0.00010 0.00012 0.00001 -0.00008 0.00011 -0.00011 -0.00002 -0.00007 0.00009 0.00005 0.00024 -0.00017 -0.00004 0.00007 -0.00006 0.00006 -0.00017 -0.00005 0.00012 -0.00006 -0.00004 -0.00002 0.00001 0.00005 0.00027 0.00007 0.00038 0.00018 0.00027 0.00007 -0.00064 -0.00012 -0.00022 -0.00009 -0.00050 -0.00037 0.00000 -0.00014 -0.00012 -0.00026 -0.00016 -0.00009 -0.00009 -0.00002 0.00020 0.00027 -0.00014 -0.00029 0.00003 0.00016 0.00027 0.00063 0.00077 0.00088 0.00011 0.00007 -0.00002 -0.00006 0.00013 0.00009 -0.00002 0.00029 0.00024 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-0.00008 0.00016 -0.00008 -0.00003 -0.00015 -0.00014 -0.00012 0.00039 0.00014 0.00045 0.00020 0.00038 0.00013 -0.00048 0.00007 -0.00012 0.00003 -0.00052 -0.00037 0.00017 0.00001 0.00000 -0.00016 -0.00012 -0.00011 -0.00002 -0.00002 0.00009 0.00022 -0.00028 -0.00045 -0.00003 0.00027 0.00027 0.00058 0.00088 0.00088 0.00018 0.00010 0.00011 0.00003 0.00004 0.00003 -0.00014 0.00021 0.00021 0.00003 -0.00023 -0.00015 -0.00029 -0.00020 0.00030 0.00020 0.00020 0.00016 0.00006 0.00006 2.68152 2.65972 2.68001 2.77408 3.42847 1.81832 1.84122 1.84160 2.72290 1.99960 3.30692 1.86798 1.88058 3.19555 1.81789 1.81613 3.58309 1.84428 1.83559 1.84024 3.56758 1.84089 1.84836 3.52880 1.83018 2.97717 1.92649 2.95140 1.92870 3.26364 1.86589 1.81819 1.92610 1.89659 1.92089 1.88996 1.94979 1.87890 1.89919 2.70801 1.92459 1.99717 2.01071 1.85830 1.81504 1.88643 1.87036 1.72185 2.14160 1.85648 2.02017 2.24282 1.80200 1.82814 1.99092 1.96628 1.79060 1.83839 1.78239 1.98297 1.74962 1.83412 1.90077 1.89948 1.69784 1.80309 2.09619 1.82143 2.13923 1.86485 3.08543 3.05545 2.92693 2.91752 3.00460 2.77955 3.09911 3.04200 2.98376 3.23743 3.20699 3.18746 3.12692 3.20278 3.25939 2.94211 3.10993 3.08593 -2.38758 -0.31771 1.73572 0.57096 2.87112 -1.57508 0.72507 2.63533 -1.34771 -2.90611 -0.33884 -2.20794 0.04138 0.07991 2.32922 -2.52986 -0.60086 -0.61748 1.31152 0.21073 2.21921 -1.71036 0.29812 0.76548 2.80582 -1.20323 0.88569 -0.59810 1.13502 -2.84711 1.86953 -2.68054 -0.37948 -0.15778 -2.15885 1.76733 -0.23374 0.46137 2.30942 -1.88882 -1.42544 0.42261 2.50755 0.17588 2.13708 -1.69336 0.26784 1.45973 -0.35941 -2.44730 -0.29208 -2.11121 2.08408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001023 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.025871e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 7 23 24 26 24 30 23 25 24 28 25 26 25 27 27 28 31 28 29 31 29 27 30 29 30 26 31 31 1.419 1.4075 1.4182 1.468 1.8145 0.9622 0.9743 0.9745 1.4408 1.0582 1.7499 0.9885 0.9952 1.6909 0.962 0.9611 1.8963 0.9759 0.9714 0.9738 1.8878 0.9742 0.9781 1.8675 0.9685 1.5756 1.0194 1.562 1.0206 1.7271 0.9874 0.9621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 25 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 13 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 27 5 9 9 8 10 10 11 13 13 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.3595 108.6678 110.0601 108.2844 111.7144 107.6512 108.8047 155.1505 110.2763 114.4413 115.2045 106.4804 103.9961 108.0838 107.1622 98.6523 122.6983 106.3628 115.7465 128.4942 103.2489 104.748 114.0781 112.68 102.5955 105.3336 102.1217 113.6289 100.241 105.0873 108.9058 108.8321 97.2628 103.3062 120.12 104.3649 122.5663 106.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 24 23 24 28 29 27 29 26 2 24 23 24 28 29 27 29 7 8 9 10 15 17 19 20 21 7 8 9 10 15 17 19 20 26 30 25 28 31 31 30 30 31 26 30 25 28 31 31 30 30 8 1 8 3 1 1 1 1 1 8 1 8 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.7936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0628 167.6929 167.1639 172.1587 159.2508 177.5542 174.2801 170.9549 185.5004 183.7384 182.6249 179.1542 183.5184 186.7538 168.5615 178.1903 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 3 4 23 2 2 3 3 4 4 1 1 1 1 5 5 6 6 8 8 6 6 10 10 27 27 25 25 7 7 7 12 12 12 13 13 14 14 10 10 10 16 16 16 17 17 18 18 18 18 18 20 20 1 1 1 1 1 1 1 1 1 2 2 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 13 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 2 2 2 23 23 23 23 23 23 26 26 25 25 25 25 28 28 28 28 30 30 30 30 25 25 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 7 7 7 5 9 5 9 5 9 12 21 11 13 11 13 15 16 15 16 19 20 19 20 9 11 14 19 15 17 22 15 17 22 8 20 8 20 17 21 22 17 21 22 8 19 8 19 15 21 22 15 21 -136.7897 -18.1958 99.4562 32.6913 164.4947 -90.2713 41.5322 150.9714 -77.2251 -166.4805 -19.4181 -126.4988 2.369 4.6078 133.4757 -144.96 -34.4272 -35.379 75.1538 12.0809 127.1577 -97.9948 17.0821 43.8535 160.7492 -68.9238 50.772 -34.2667 65.0165 -163.1425 107.0832 -153.6337 -21.7927 -9.0508 -123.6988 101.2543 -13.3938 26.4327 132.3182 -108.2134 -81.6836 24.2019 143.6703 10.0902 122.4539 -97.0059 15.3579 83.619 -20.604 -140.2317 -16.7441 -120.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0349593389 0 0 0 0 0 0 0 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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6.178141 6.543373 0.000000 3.444061 4.779543 2.842974 3.181575 4.625867 3.396222 5.643436 2.935812 3.022145 4.181364 3.514337 7.133773 0.975931 0.971352 5.265000 4.544989 4.826543 3.857220 1.575593 3.119171 6.037459 6.889945 3.807814 3.750230 2.811924 6.260971 0.000000 3.618544 4.287265 4.792837 3.204067 3.427981 2.980034 4.089449 3.328709 3.346102 1.690872 4.545477 4.903727 4.694216 4.996855 0.973819 0.974159 3.547508 4.083571 4.346372 3.891437 3.208932 3.473865 2.873477 2.670282 3.845310 4.213816 5.004671 0.000000 4.132238 4.783267 4.737742 2.714700 5.671175 4.716562 4.092462 3.088735 5.225551 3.968194 6.455489 4.935303 4.727355 4.156780 3.508912 4.164319 0.978100 0.968498 3.016028 1.561953 3.096885 3.488462 4.810477 4.144952 5.495963 4.007498 4.201852 4.086726 0.000000 4.313033 5.527947 4.509687 3.266959 5.482131 2.891375 5.603175 1.058185 4.005148 2.957381 4.726624 6.802915 2.924635 3.127672 4.064185 4.113420 3.108690 2.876823 1.019411 1.020576 4.954638 5.269966 4.521110 2.495408 3.816831 5.845177 2.584192 4.061201 2.579151 0.000000 4.337010 4.488732 5.553388 3.319786 5.115554 5.161086 3.208469 4.343737 5.494958 3.797630 6.906946 3.422423 6.119351 5.780130 1.887827 3.187014 1.867514 2.931435 4.981982 3.719502 0.987382 0.962145 4.537441 4.547315 6.047453 2.705825 5.965594 2.854458 2.799297 4.506688 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:.3059,1.71,-.0992;1.5524,2.3842,-.028;-.583,2.4112,-.9353;.5174,.4224,-.6548;.0053,2.2649,1.8143;-2.4811,-1.1786,1.3798;2.8869,1.1613,-.154;-1.7555,-2.034,-.2213;-1.9435,1.1054,1.2855;-1.0721,-1.7795,1.6293;-3.4553,1.2429,1.6848;4.3861,.891,.1297;-2.8838,.6208,-.719;-1.8395,1.1263,-1.7113;1.1589,-1.4638,1.6457;.3155,-.1881,1.8914;1.4602,-2.2348,-1.0483;1.0287,-1.0489,-1.885;-1.9438,-1.0241,-1.5117;-.6352,-2.0438,-1.4886;3.0026,-1.1184,.2752;3.2041,-2.6022,.7325;-.2458,1.5279,1.2489;-1.9505,-1.9768,1.2051;-2.841,.7062,1.1748;3.5661,.4628,-.131;-2.5186,.4398,-1.6058;.3975,-1.1241,2.1488;.8926,-2.005,-1.811;-1.6287,-1.9629,-1.2694;2.5347,-1.9689,.4558; 0.5369961 0.4458688 0.3542211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 6.95046022e-01 1.46888264e-01 1.09971663e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000951644 -0.001253810 0.004371927 0.002236423 -0.006822764 -0.000982412 0.003707664 0.008232158 0.001284106 -0.007610658 0.001573429 -0.008764269 0.001513470 -0.001128360 0.000736238 0.001306368 0.000923377 0.002623726 0.003115439 0.002739552 0.002539072 0.001262694 0.000590330 -0.001590046 0.002818731 -0.003909553 0.000128961 -0.000561152 0.000105961 0.000654288 0.000359190 0.000753176 0.003206241 0.000793060 -0.002945173 0.001588095 -0.000232149 -0.000200862 0.002345415 0.004207320 -0.002612939 0.000121055 0.000694088 -0.001726785 -0.002811659 0.005136389 0.000873509 0.001376024 0.000164670 -0.001751836 0.000626557 0.003417475 -0.000332126 0.000100579 -0.000885794 -0.000532526 -0.000819562 -0.000339452 0.000924497 0.001165324 0.000953289 -0.001395455 -0.000402650 -0.001620357 -0.002393580 -0.001797952 -0.005744315 -0.000017280 0.000770365 -0.002193920 -0.000066988 0.000567004 -0.003607495 0.002624890 -0.003795522 -0.001601308 0.000516655 -0.002365331 -0.001202060 0.001269262 -0.000684719 -0.002529595 -0.000030474 0.000763308 -0.001977442 0.000999471 -0.001100504 -0.001023168 0.001441043 -0.001373104 -0.001509048 0.003553202 0.001519445 0.008764269 0.002556427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99465359663 -1012.99465392224 -0.000000325603 -1012.99465392025 0.000000001984 -1012.99465392802 -0.000000007772 -1012.99465392814 -0.000000000116 -1012.99465392815 -0.000000000007 -1012.99465393 6 1.009876012772e+03 -4.636356512951e+03 1.496379447807e+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) PT63954.800S Wed Mar 13 10:18:02 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 0.939849 -0.388051 -0.399560 -0.452159 0.296978 0.308380 0.331939 0.489365 0.375198 0.407721 0.302012 0.269566 0.348144 0.289850 0.353046 0.310006 0.407101 0.250503 0.441044 0.526822 0.449808 0.303387 -0.830186 -0.645313 -0.718315 -0.617023 -0.585844 -0.625091 -0.613973 -0.731170 -0.794035 -0.00000 -24.64975 -24.64834 -24.64169 -19.18097 -19.15832 -19.15604 -19.14998 -19.14421 -19.14192 -19.13946 -19.13679 -19.12035 -6.86096 -1.20376 -1.16154 -1.15677 -1.08797 -1.05007 -1.04942 -1.03685 -1.03330 -1.03176 -1.02449 -1.02237 -1.00507 -0.59042 -0.58636 -0.57874 -0.57545 -0.57279 -0.56223 -0.55055 -0.54726 -0.54471 -0.53728 -0.53020 -0.50524 -0.50380 -0.45952 -0.45613 -0.44378 -0.43336 -0.43060 -0.42348 -0.41805 -0.41548 -0.40723 -0.40198 -0.39901 -0.38857 -0.38281 -0.37346 -0.36825 -0.35419 -0.35279 -0.34233 -0.34087 -0.33934 -0.33864 -0.33423 -0.31673 -0.02393 -0.00511 0.01277 0.02625 0.03598 0.04903 0.06745 0.07156 0.08051 0.08783 0.09924 0.10853 0.11402 0.12329 0.12871 0.13183 0.13606 0.13992 0.14436 0.15246 0.15638 0.16197 0.16843 0.17588 0.17978 0.18530 0.19602 0.19721 0.20271 0.20397 0.21051 0.21436 0.21811 0.22279 0.22784 0.22967 0.23377 0.23824 0.24537 0.24882 0.25288 0.26000 0.26426 0.26919 0.27546 0.27973 0.28145 0.28841 0.29426 0.29992 0.30319 0.30394 0.31354 0.32358 0.33271 0.33926 0.34216 0.34457 0.35907 0.38106 0.38872 0.40425 0.41382 0.42215 0.43766 0.44033 0.44807 0.45108 0.46634 0.47954 0.49282 0.49730 0.50026 0.50411 0.51295 0.52618 0.53870 0.54598 0.54866 0.56146 0.56396 0.57371 0.58139 0.58550 0.59675 0.60359 0.61229 0.62198 0.63243 0.63805 0.64695 0.66846 0.67102 0.67621 0.71076 0.79400 0.92279 0.93596 0.94141 0.94780 0.95651 0.97218 0.97808 0.98564 0.99241 0.99758 1.00263 1.00758 1.02229 1.02841 1.03148 1.03707 1.04022 1.05050 1.05609 1.06355 1.07511 1.08228 1.09871 1.10042 1.11284 1.13294 1.13824 1.15209 1.19512 1.20554 1.23482 1.25434 1.25956 1.27035 1.27306 1.29225 1.29649 1.30629 1.32518 1.33032 1.34113 1.34905 1.36258 1.36610 1.37792 1.38580 1.39861 1.40393 1.41033 1.42746 1.43528 1.44184 1.44820 1.46066 1.46877 1.47443 1.48115 1.51005 1.52777 1.53302 1.54618 1.55817 1.56026 1.56178 1.57346 1.59449 1.60613 1.61380 1.62400 1.63778 1.65280 1.65949 1.68658 1.69779 1.69932 1.70857 1.72744 1.76012 1.76163 1.77268 1.78685 1.81653 1.82881 1.84074 1.87709 1.95916 2.01065 2.01752 2.02287 2.04063 2.07042 2.10330 2.15026 2.15840 2.17211 2.18889 2.19924 2.21180 2.23289 2.27625 2.29093 2.30465 2.31382 2.32752 2.35767 2.38952 2.39692 2.41880 2.43177 2.45134 2.46304 2.49616 2.52267 2.61060 2.62513 2.64749 2.66266 2.67526 2.69731 2.70703 2.70988 2.72494 2.76588 2.79128 2.81920 2.83192 2.85735 2.93173 3.05222 3.05977 3.06566 3.10035 3.11094 3.11590 3.12546 3.12718 3.13006 3.13555 3.14130 3.14650 3.14929 3.16989 3.18199 3.19981 3.21257 3.27650 3.29447 3.29645 3.30348 3.31756 3.32792 3.33371 3.35012 3.35842 3.51190 3.52905 3.65149 3.66375 3.68839 3.69783 3.71781 3.72316 3.74486 3.77975 3.80222 3.81630 3.82636 3.84059 3.84438 3.85670 3.87011 3.88142 3.88712 3.89235 3.90446 3.90955 3.91801 3.92918 3.93130 3.94582 3.96257 3.97885 4.09544 4.23291 4.24093 4.35999 4.65868 4.70722 4.94172 4.97155 4.98436 4.99209 5.00668 5.01283 5.05411 5.09508 5.19448 5.31533 5.36275 5.38007 5.40014 5.41703 5.42159 5.45217 5.49401 5.57232 5.61189 5.61514 5.63535 5.64832 5.66305 5.67210 5.70803 5.76619 5.77967 6.33875 6.36520 6.40841 6.42281 6.46954 6.49143 6.55260 6.64292 6.67967 14.57162 49.86787 49.88460 49.88726 49.90015 49.91343 49.92651 49.93348 49.94888 49.96374 66.83555 66.85067 66.87399 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 0.933597 -0.338166 -0.411967 -0.478970 0.306526 0.319148 0.323420 0.475060 0.372434 0.386285 0.309025 0.294882 0.330675 0.301043 0.370021 0.326823 0.357999 0.262645 0.422868 0.489925 0.415321 0.307912 -0.840862 -0.637503 -0.716883 -0.650622 -0.587770 -0.656405 -0.564063 -0.667868 -0.754530 -0.00000 8.62316920e-01 3.05569584e-01 1.22354710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1918 0.7767 3.1099 3.8832 -60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632 16.9786 -7.4831 -9.4955 -10.4390 -2.4170 7.4632 73.3505 -3.3401 -2.8147 26.1733 15.3468 46.0574 -4.3545 34.1541 27.0174 -20.1336 -1351.0428 -1381.3267 -849.9538 -76.9680 -29.3667 -113.2801 21.7929 -37.1602 25.4986 -458.3270 -451.7463 -376.0502 17.0553 22.8886 -16.7413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9946539 4.587E-9 9.178E-6 -11.9759415,6.1377804,5.8381611,-0.4902179,2.5190873,10.0072607 C01 [X(B1F3H18O9)] -0.1248049 -1.357552 0.6895702 -0.000009285 -0.000010663 0.000023883 0.000003642 0.000004763 -0.000003865 -0.000001092 0.000003019 0.000001309 -0.000001975 0.000001922 -0.000009284 0.000006066 0.000002067 0.000004959 0.000006154 0.000001160 -0.000004157 -0.000010862 -0.000000755 -0.000002183 -0.000001362 -0.000000382 -0.000000391 -0.000002904 0.000007509 -0.000005814 -0.000003441 0.000013499 -0.000002901 -0.000001593 0.000001412 -0.000001759 -0.000003396 0.000010256 -0.000002897 -0.000002470 -0.000011458 0.000007094 -0.000002141 -0.000002857 0.000000303 -0.000003770 0.000006369 0.000007390 -0.000005592 -0.000002345 -0.000005851 -0.000001576 0.000000482 0.000006467 -0.000003485 -0.000006391 -0.000003932 0.000035576 -0.000001416 0.000009225 0.000009236 -0.000026586 -0.000014072 0.000003523 0.000009319 0.000001562 0.000000922 -0.000001763 0.000003516 0.000000525 -0.000004895 -0.000018734 -0.000009172 -0.000009482 0.000001161 0.000007116 0.000003198 0.000011524 0.000010390 -0.000015321 0.000007961 -0.000003108 0.000010301 -0.000011151 0.000009685 -0.000008574 0.000001341 0.000011857 0.000012926 0.000000290 -0.000034394 0.000012473 0.000004500 -0.000003076 0.000002214 -0.000005495 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:1.5382,-.2987,.6391;2.347,-1.4553,.4924;2.3431,.8495,.7607;.7337,-.1574,-.5202;1.0625,-.9814,2.4742;-2.2196,1.5629,1.4828;1.6346,-2.5068,-.8034;-2.0582,1.737,-.4576;-.0985,1.0325,2.3397;-2.5562,.2369,.7499;-.4838,2.1576,3.364;1.5854,-3.9433,-1.3821;.2191,2.8422,1.0125;1.3347,2.3819,.0776;-1.8232,-1.7388,-.0481;-1.0177,-1.1772,1.1498;-1.1703,-.6712,-2.5734;.1479,.0544,-2.4048;-.6293,2.4761,-.8216;-1.2419,1.3663,-1.8919;-.5013,-2.7097,-1.6933;-1.9476,-3.0378,-2.1951;.6388,-.4557,1.7886;-2.7133,1.219,.7165;-.5791,1.8898,2.445;1.166,-3.0804,-1.4367;.5525,2.9574,.1026;-1.9251,-1.3298,.8298;-.7373,.1819,-2.7765;-1.4831,2.1269,-1.2557;-1.415,-2.3477,-1.7877; Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF64 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:1.5382,-.2987,.6391;2.347,-1.4553,.4924;2.3431,.8495,.7607;.7337,-.1574,-.5202;1.0625,-.9814,2.4742;-2.2196,1.5629,1.4828;1.6346,-2.5068,-.8034;-2.0582,1.737,-.4576;-.0985,1.0325,2.3397;-2.5562,.2369,.7499;-.4838,2.1576,3.364;1.5854,-3.9433,-1.3821;.2191,2.8422,1.0125;1.3347,2.3819,.0776;-1.8232,-1.7388,-.0481;-1.0177,-1.1772,1.1498;-1.1703,-.6712,-2.5734;.1479,.0544,-2.4048;-.6293,2.4761,-.8216;-1.2419,1.3663,-1.8919;-.5013,-2.7097,-1.6933;-1.9476,-3.0378,-2.1951;.6388,-.4557,1.7886;-2.7133,1.219,.7165;-.5791,1.8898,2.445;1.166,-3.0804,-1.4367;.5525,2.9574,.1026;-1.9251,-1.3298,.8298;-.7373,.1819,-2.7765;-1.4831,2.1269,-1.2557;-1.415,-2.3477,-1.7877; Optimization 9-agua-BF3/ CONF64 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/CONF64/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 2 5 6 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 7 23 24 26 24 30 23 25 24 28 25 26 25 27 27 28 31 28 29 31 29 27 30 29 30 26 31 31 1.419 1.4075 1.4182 1.468 1.8145 0.9622 0.9743 0.9745 1.4408 1.0582 1.7499 0.9885 0.9952 1.6909 0.962 0.9611 1.8963 0.9759 0.9714 0.9738 1.8878 0.9742 0.9781 1.8675 0.9685 1.5756 1.0194 1.562 1.0206 1.7271 0.9874 0.9621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 25 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 13 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 27 5 9 9 8 10 10 11 13 13 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.3595 108.6678 110.0601 108.2844 111.7144 107.6512 108.8047 155.1505 110.2763 114.4413 115.2045 106.4804 103.9961 108.0838 107.1622 98.6523 122.6983 106.3628 115.7465 128.4942 103.2489 104.748 114.0781 112.68 102.5955 105.3336 102.1217 113.6289 100.241 105.0873 108.9058 108.8321 97.2628 103.3062 120.12 104.3649 122.5663 106.8471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 24 23 24 28 29 27 29 26 2 24 23 24 28 29 27 29 26 7 8 9 10 15 17 19 20 21 7 8 9 10 15 17 19 20 21 26 30 25 28 31 31 30 30 31 26 30 25 28 31 31 30 30 31 8 1 8 3 1 1 1 1 1 8 1 8 3 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.7936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0628 167.6929 167.1639 172.1587 159.2508 177.5542 174.2801 170.9549 185.5004 183.7384 182.6249 179.1542 183.5184 186.7538 168.5615 178.1903 176.8122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 23 2 2 3 3 4 4 1 1 1 1 5 5 6 6 8 8 6 6 10 10 27 27 25 25 7 7 7 12 12 12 13 13 14 14 10 10 10 16 16 16 17 17 18 18 18 18 18 20 20 20 1 1 1 1 1 1 1 1 1 2 2 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 13 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 2 2 2 23 23 23 23 23 23 26 26 25 25 25 25 28 28 28 28 30 30 30 30 25 25 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 7 7 7 5 9 5 9 5 9 12 21 11 13 11 13 15 16 15 16 19 20 19 20 9 11 14 19 15 17 22 15 17 22 8 20 8 20 17 21 22 17 21 22 8 19 8 19 15 21 22 15 21 22 -136.7897 -18.1958 99.4562 32.6913 164.4947 -90.2713 41.5322 150.9714 -77.2251 -166.4805 -19.4181 -126.4988 2.369 4.6078 133.4757 -144.96 -34.4272 -35.379 75.1538 12.0809 127.1577 -97.9948 17.0821 43.8535 160.7492 -68.9238 50.772 -34.2667 65.0165 -163.1425 107.0832 -153.6337 -21.7927 -9.0508 -123.6988 101.2543 -13.3938 26.4327 132.3182 -108.2134 -81.6836 24.2019 143.6703 10.0902 122.4539 -97.0059 15.3579 83.619 -20.604 -140.2317 -16.7441 -120.9671 119.4051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00104 0.00116 0.00142 0.00195 0.00277 0.00298 0.00333 0.00396 0.00544 0.00556 0.00588 0.00688 0.00762 0.00872 0.00975 0.01055 0.01114 0.01241 0.01268 0.01329 0.01387 0.01467 0.01491 0.01654 0.01725 0.01734 0.01855 0.01964 0.02107 0.02153 0.02281 0.02319 0.02474 0.02525 0.02575 0.02926 0.03103 0.03226 0.03495 0.03575 0.03860 0.04172 0.04558 0.04604 0.04672 0.05339 0.05850 0.06399 0.06645 0.06791 0.07543 0.07799 0.08040 0.08823 0.09054 0.09810 0.10764 0.12263 0.13496 0.14277 0.16767 0.19693 0.25472 0.27509 0.28033 0.31119 0.34061 0.35565 0.37474 0.40684 0.42304 0.44940 0.46963 0.47625 0.47860 0.48520 0.48814 0.49444 0.49643 0.50463 0.51693 0.53807 0.53989 0.54098 0.54419 0.90695 Angle between quadratic step and forces= 72.07 degrees. 1 2 0.00054180 0.00000039 0.00000035 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68143 2.65974 2.68006 2.77409 3.42883 1.81831 1.84122 1.84160 2.72269 1.99968 3.30681 1.86797 1.88061 3.19529 1.81789 1.81614 3.58345 1.84424 1.83559 1.84025 3.56748 1.84089 1.84834 3.52909 1.83020 2.97744 1.92641 2.95166 1.92861 3.26373 1.86588 1.81819 1.92614 1.89661 1.92091 1.88992 1.94978 1.87887 1.89900 2.70789 1.92468 1.99738 2.01070 1.85843 1.81507 1.88642 1.87033 1.72181 2.14149 1.85638 2.02016 2.24265 1.80203 1.82820 1.99104 1.96664 1.79063 1.83842 1.78236 1.98320 1.74954 1.83412 1.90076 1.89948 1.69756 1.80303 2.09649 1.82151 2.13919 1.86483 3.08563 3.05542 2.92679 2.91756 3.00474 2.77945 3.09891 3.04176 2.98373 3.23759 3.20684 3.18741 3.12683 3.20300 3.25947 2.94195 3.11001 3.08596 -2.38743 -0.31758 1.73584 0.57057 2.87097 -1.57553 0.72487 2.63495 -1.34783 -2.90563 -0.33891 -2.20782 0.04135 0.08042 2.32959 -2.53003 -0.60087 -0.61748 1.31168 0.21085 2.21932 -1.71033 0.29814 0.76539 2.80560 -1.20295 0.88614 -0.59807 1.13475 -2.84737 1.86895 -2.68141 -0.38035 -0.15797 -2.15895 1.76722 -0.23377 0.46134 2.30939 -1.88868 -1.42565 0.42240 2.50752 0.17611 2.13722 -1.69307 0.26805 1.45943 -0.35961 -2.44751 -0.29224 -2.11127 2.08401 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00011 -0.00023 0.00001 -0.00002 -0.00001 0.00086 -0.00031 0.00044 -0.00003 -0.00009 0.00061 -0.00001 -0.00003 -0.00075 0.00005 0.00001 -0.00003 0.00032 -0.00002 0.00003 -0.00059 -0.00002 -0.00072 0.00021 -0.00062 0.00018 -0.00010 -0.00000 0.00000 -0.00007 -0.00001 0.00009 -0.00002 -0.00001 0.00001 -0.00007 0.00051 -0.00001 -0.00040 -0.00034 -0.00014 -0.00002 -0.00005 0.00004 0.00002 0.00011 0.00012 0.00001 0.00086 -0.00008 -0.00004 -0.00030 -0.00051 0.00007 -0.00005 0.00001 -0.00069 0.00032 0.00001 0.00018 -0.00005 0.00066 -0.00020 -0.00052 -0.00035 0.00037 -0.00004 -0.00009 -0.00008 0.00011 -0.00010 -0.00012 0.00020 0.00038 0.00041 0.00017 -0.00058 0.00026 0.00002 0.00020 -0.00010 -0.00004 0.00008 -0.00021 -0.00003 -0.00052 -0.00059 -0.00053 0.00076 -0.00010 0.00079 -0.00007 0.00081 -0.00005 -0.00150 0.00048 0.00026 0.00038 -0.00058 -0.00045 0.00023 0.00003 0.00004 -0.00016 -0.00014 -0.00015 -0.00002 -0.00002 -0.00044 -0.00032 0.00017 -0.00021 -0.00009 0.00052 0.00068 0.00185 0.00246 0.00262 0.00054 0.00024 0.00038 0.00008 0.00029 0.00005 -0.00052 0.00043 0.00019 -0.00038 -0.00033 -0.00012 -0.00039 -0.00018 0.00035 0.00048 0.00065 -0.00005 0.00008 0.00026 0.00000 0.00006 0.00002 -0.00011 -0.00023 0.00001 -0.00002 -0.00001 0.00086 -0.00031 0.00044 -0.00003 -0.00009 0.00061 -0.00001 -0.00003 -0.00075 0.00005 0.00001 -0.00003 0.00032 -0.00002 0.00003 -0.00059 -0.00002 -0.00072 0.00021 -0.00062 0.00018 -0.00010 -0.00000 0.00000 -0.00007 -0.00001 0.00009 -0.00002 -0.00001 0.00001 -0.00007 0.00051 -0.00001 -0.00040 -0.00034 -0.00014 -0.00002 -0.00005 0.00004 0.00002 0.00011 0.00012 0.00001 0.00086 -0.00008 -0.00004 -0.00030 -0.00051 0.00007 -0.00005 0.00001 -0.00069 0.00032 0.00001 0.00018 -0.00005 0.00066 -0.00020 -0.00052 -0.00035 0.00037 -0.00004 -0.00009 -0.00008 0.00011 -0.00010 -0.00012 0.00020 0.00038 0.00041 0.00017 -0.00058 0.00026 0.00002 0.00020 -0.00010 -0.00004 0.00008 -0.00021 -0.00003 -0.00052 -0.00059 -0.00053 0.00076 -0.00010 0.00079 -0.00007 0.00081 -0.00005 -0.00150 0.00048 0.00026 0.00038 -0.00058 -0.00045 0.00023 0.00003 0.00004 -0.00016 -0.00014 -0.00015 -0.00002 -0.00002 -0.00044 -0.00032 0.00017 -0.00021 -0.00009 0.00052 0.00068 0.00185 0.00246 0.00262 0.00054 0.00024 0.00038 0.00008 0.00029 0.00005 -0.00052 0.00043 0.00019 -0.00038 -0.00033 -0.00012 -0.00039 -0.00018 0.00035 0.00048 0.00065 -0.00005 0.00008 0.00026 2.68143 2.65981 2.68008 2.77398 3.42860 1.81832 1.84120 1.84159 2.72354 1.99936 3.30725 1.86794 1.88053 3.19589 1.81789 1.81611 3.58270 1.84429 1.83559 1.84022 3.56779 1.84087 1.84838 3.52850 1.83018 2.97672 1.92662 2.95105 1.92879 3.26362 1.86588 1.81819 1.92606 1.89660 1.92101 1.88990 1.94978 1.87887 1.89893 2.70840 1.92467 1.99698 2.01035 1.85830 1.81505 1.88637 1.87037 1.72183 2.14160 1.85650 2.02017 2.24350 1.80195 1.82815 1.99074 1.96612 1.79070 1.83837 1.78237 1.98251 1.74986 1.83413 1.90094 1.89943 1.69821 1.80283 2.09597 1.82116 2.13956 1.86479 3.08554 3.05535 2.92690 2.91746 3.00461 2.77966 3.09928 3.04217 2.98390 3.23701 3.20710 3.18743 3.12703 3.20290 3.25943 2.94204 3.10980 3.08592 -2.38795 -0.31817 1.73531 0.57133 2.87087 -1.57474 0.72480 2.63576 -1.34789 -2.90713 -0.33843 -2.20756 0.04173 0.07984 2.32914 -2.52980 -0.60084 -0.61744 1.31152 0.21071 2.21917 -1.71035 0.29811 0.76494 2.80528 -1.20278 0.88593 -0.59815 1.13527 -2.84669 1.87081 -2.67896 -0.37773 -0.15742 -2.15871 1.76760 -0.23369 0.46163 2.30944 -1.88920 -1.42522 0.42259 2.50714 0.17578 2.13711 -1.69346 0.26787 1.45977 -0.35913 -2.44685 -0.29229 -2.11119 2.08427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.002619 0.000542 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.830369e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1117.1417729625 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) -0.0353745185 0.000000 1.418952 0.000000 1.407476 2.320359 0.000000 1.418225 2.305004 2.290163 0.000000 2.014900 2.408710 2.815695 3.123087 0.000000 4.277702 5.562803 4.674272 3.961510 4.269508 0.000000 2.639228 1.814460 3.769983 2.532065 3.660068 6.053383 0.000000 4.275685 5.522681 4.652282 3.374533 5.071920 1.954905 5.636140 0.000000 2.709765 3.947424 2.913418 3.207390 2.328518 2.348318 5.040686 3.487342 0.000000 4.130750 5.193386 4.937426 3.548482 4.189545 1.552004 5.244276 1.989065 3.033227 0.000000 4.188969 5.414174 4.059573 4.682854 3.610644 2.627835 6.603886 4.154567 1.569623 3.849340 0.000000 4.167821 3.206900 5.304413 3.975118 4.890502 7.280398 1.549534 6.811538 6.437843 6.258754 8.001811 0.000000 3.427056 4.823593 2.923306 3.407560 4.179437 2.793723 5.823412 2.927225 2.266488 3.815529 2.547983 7.324200 0.000000 2.746391 3.990171 1.957544 2.677087 4.138831 3.908777 4.976498 3.494877 2.998644 4.493533 3.762701 6.496355 1.526591 0.000000 3.720898 4.214667 4.971035 3.043234 3.906745 3.660828 3.621656 3.507706 4.044228 2.253259 5.349592 4.272957 5.126450 5.193083 0.000000 2.750512 3.439629 3.943850 2.626096 2.473798 3.010582 3.552050 3.486997 2.672749 2.127540 4.038440 4.564859 4.207586 4.398963 1.548881 0.000000 4.218396 4.731338 5.076670 2.846839 5.528046 4.748162 3.790694 3.326345 5.309353 3.713396 6.612581 4.440667 5.208919 4.756510 2.818316 3.760468 0.000000 3.364985 3.938191 3.933398 1.984834 5.070876 4.795242 3.366635 3.389669 4.850497 4.158994 6.172691 4.369655 4.410779 3.603943 3.557321 3.938330 1.514103 0.000000 3.812065 5.103119 3.739669 2.980618 5.067480 2.945077 5.473110 1.649399 3.515605 3.346115 4.200259 6.813859 2.053732 2.162131 4.448478 4.169434 3.642417 2.995919 0.000000 4.111834 5.150411 4.489471 2.847074 5.466688 3.519033 4.945644 1.691499 4.396005 3.159452 5.368953 6.037000 3.570457 3.398378 3.657743 3.971353 2.149663 1.978784 1.659047 0.000000 3.925834 3.803087 5.174936 3.068427 4.774901 5.594205 2.322671 4.870754 5.516391 4.344412 7.019051 2.443922 6.217963 5.694841 2.323108 3.270793 2.318941 2.927049 5.260122 4.147484 0.000000 5.261736 5.307603 6.500563 4.276776 5.923780 5.896366 3.879502 5.082300 6.367900 4.445978 7.748445 3.736677 7.039647 6.731382 2.512481 3.938849 2.519465 3.741141 5.833292 4.470548 1.565664 0.000000 1.467985 2.365875 2.380093 2.330003 0.962207 3.512685 3.452060 4.138578 1.749886 3.430247 3.251436 4.807585 3.413889 3.385893 3.328843 1.916440 4.727195 4.252778 4.125224 4.516987 4.301585 5.406145 0.000000 4.514970 5.727944 5.070087 3.912234 4.710456 0.974329 5.924124 1.440783 3.083312 0.995178 3.586246 7.037926 3.364675 4.259893 3.182013 2.967274 4.095943 4.391468 2.879046 2.998407 5.112193 5.213792 3.897574 0.000000 3.540338 4.854366 3.529647 3.834981 3.307570 1.929753 5.897650 3.261315 0.988489 3.084540 0.961986 7.304620 1.896281 3.083696 4.574925 3.358091 5.665019 5.236208 3.319170 4.418371 6.187631 6.905392 2.723207 2.827135 0.000000 3.490721 2.785192 4.653803 3.093623 4.439733 6.445585 0.974533 5.878878 5.724985 5.444227 7.294202 0.961059 6.478541 5.670820 3.558556 3.883352 3.543152 3.435122 5.871624 5.077152 1.727090 3.204851 4.191591 6.178141 6.543373 0.000000 3.444061 4.779543 2.842974 3.181575 4.625867 3.396222 5.643436 2.935812 3.022145 4.181364 3.514337 7.133773 0.975931 0.971352 5.265000 4.544989 4.826543 3.857220 1.575593 3.119171 6.037459 6.889945 3.807814 3.750230 2.811924 6.260971 0.000000 3.618544 4.287265 4.792837 3.204067 3.427981 2.980034 4.089449 3.328709 3.346102 1.690872 4.545477 4.903727 4.694216 4.996855 0.973819 0.974159 3.547508 4.083571 4.346372 3.891437 3.208932 3.473865 2.873477 2.670282 3.845310 4.213816 5.004671 0.000000 4.132238 4.783267 4.737742 2.714700 5.671175 4.716562 4.092462 3.088735 5.225551 3.968194 6.455489 4.935303 4.727355 4.156780 3.508912 4.164319 0.978100 0.968498 3.016028 1.561953 3.096885 3.488462 4.810477 4.144952 5.495963 4.007498 4.201852 4.086726 0.000000 4.313033 5.527947 4.509687 3.266959 5.482131 2.891375 5.603175 1.058185 4.005148 2.957381 4.726624 6.802915 2.924635 3.127672 4.064185 4.113420 3.108690 2.876823 1.019411 1.020576 4.954638 5.269966 4.521110 2.495408 3.816831 5.845177 2.584192 4.061201 2.579151 0.000000 4.337010 4.488732 5.553388 3.319786 5.115554 5.161086 3.208469 4.343737 5.494958 3.797630 6.906946 3.422423 6.119351 5.780130 1.887827 3.187014 1.867514 2.931435 4.981982 3.719502 0.987382 0.962145 4.537441 4.547315 6.047453 2.705825 5.965594 2.854458 2.799297 4.506688 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:.3059,1.71,-.0992;1.5524,2.3842,-.028;-.583,2.4112,-.9353;.5174,.4224,-.6548;.0053,2.2649,1.8143;-2.4811,-1.1786,1.3798;2.8869,1.1613,-.154;-1.7555,-2.034,-.2213;-1.9435,1.1054,1.2855;-1.0721,-1.7795,1.6293;-3.4553,1.2429,1.6848;4.3861,.891,.1297;-2.8838,.6208,-.719;-1.8395,1.1263,-1.7113;1.1589,-1.4638,1.6457;.3155,-.1881,1.8914;1.4602,-2.2348,-1.0483;1.0287,-1.0489,-1.885;-1.9438,-1.0241,-1.5117;-.6352,-2.0438,-1.4886;3.0026,-1.1184,.2752;3.2041,-2.6022,.7325;-.2458,1.5279,1.2489;-1.9505,-1.9768,1.2051;-2.841,.7062,1.1748;3.5661,.4628,-.131;-2.5186,.4398,-1.6058;.3975,-1.1241,2.1488;.8926,-2.005,-1.811;-1.6287,-1.9629,-1.2694;2.5347,-1.9689,.4558; 0.5369961 0.4458688 0.3542211 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465392817 -1012.99465393 1 1.009876008469e+03 -4.636356492719e+03 1.496379431878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.20% 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= 4.48D+01 1.15D+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= 2.84D+00 1.89D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.50D-02 1.33D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.92D-05 7.92D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-07 2.86D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.85D-10 1.32D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-13 3.27D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.588 -2.012 92.066 -0.486 0.681 86.852 114.148 -1.972 111.645 -0.217 0.968 105.408 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19829.100S Wed Mar 13 11:00:41 2024 -24.64975 -24.64834 -24.64169 -19.18097 -19.15832 -19.15604 -19.14998 -19.14421 -19.14192 -19.13946 -19.13679 -19.12035 -6.86096 -1.20376 -1.16154 -1.15677 -1.08797 -1.05007 -1.04942 -1.03685 -1.03330 -1.03176 -1.02449 -1.02237 -1.00507 -0.59042 -0.58636 -0.57874 -0.57545 -0.57279 -0.56223 -0.55055 -0.54726 -0.54471 -0.53728 -0.53020 -0.50524 -0.50380 -0.45952 -0.45613 -0.44378 -0.43336 -0.43060 -0.42348 -0.41805 -0.41548 -0.40723 -0.40198 -0.39901 -0.38857 -0.38281 -0.37346 -0.36825 -0.35419 -0.35279 -0.34233 -0.34087 -0.33934 -0.33864 -0.33423 -0.31673 -0.02393 -0.00511 0.01277 0.02625 0.03598 0.04903 0.06745 0.07156 0.08051 0.08783 0.09924 0.10853 0.11402 0.12329 0.12871 0.13183 0.13606 0.13992 0.14436 0.15246 0.15638 0.16197 0.16843 0.17588 0.17978 0.18530 0.19602 0.19721 0.20271 0.20397 0.21051 0.21436 0.21811 0.22279 0.22784 0.22967 0.23377 0.23824 0.24537 0.24882 0.25288 0.26000 0.26426 0.26919 0.27546 0.27973 0.28145 0.28841 0.29426 0.29992 0.30319 0.30394 0.31354 0.32358 0.33271 0.33926 0.34216 0.34457 0.35907 0.38106 0.38872 0.40425 0.41382 0.42215 0.43766 0.44033 0.44807 0.45108 0.46634 0.47954 0.49282 0.49730 0.50026 0.50411 0.51295 0.52618 0.53870 0.54598 0.54866 0.56146 0.56396 0.57371 0.58139 0.58550 0.59675 0.60359 0.61229 0.62198 0.63243 0.63805 0.64695 0.66846 0.67102 0.67621 0.71076 0.79400 0.92279 0.93596 0.94141 0.94780 0.95651 0.97218 0.97808 0.98564 0.99241 0.99758 1.00263 1.00758 1.02229 1.02841 1.03148 1.03707 1.04022 1.05050 1.05609 1.06355 1.07511 1.08228 1.09871 1.10042 1.11284 1.13294 1.13824 1.15209 1.19512 1.20554 1.23482 1.25434 1.25956 1.27035 1.27306 1.29225 1.29649 1.30629 1.32518 1.33032 1.34113 1.34905 1.36258 1.36610 1.37792 1.38580 1.39861 1.40393 1.41033 1.42746 1.43528 1.44184 1.44820 1.46066 1.46877 1.47443 1.48115 1.51005 1.52777 1.53302 1.54618 1.55817 1.56026 1.56178 1.57346 1.59449 1.60613 1.61380 1.62400 1.63778 1.65280 1.65949 1.68658 1.69779 1.69932 1.70857 1.72744 1.76012 1.76163 1.77268 1.78685 1.81653 1.82881 1.84074 1.87709 1.95916 2.01065 2.01752 2.02287 2.04063 2.07042 2.10330 2.15026 2.15840 2.17211 2.18889 2.19924 2.21180 2.23289 2.27625 2.29093 2.30465 2.31382 2.32752 2.35767 2.38952 2.39692 2.41880 2.43177 2.45134 2.46304 2.49616 2.52267 2.61060 2.62513 2.64749 2.66266 2.67526 2.69731 2.70703 2.70988 2.72494 2.76588 2.79128 2.81920 2.83192 2.85735 2.93173 3.05222 3.05977 3.06566 3.10035 3.11094 3.11590 3.12546 3.12718 3.13006 3.13555 3.14130 3.14650 3.14929 3.16989 3.18199 3.19981 3.21257 3.27650 3.29447 3.29645 3.30348 3.31756 3.32792 3.33371 3.35012 3.35842 3.51190 3.52905 3.65149 3.66375 3.68839 3.69783 3.71781 3.72316 3.74486 3.77975 3.80222 3.81630 3.82636 3.84059 3.84438 3.85670 3.87011 3.88142 3.88712 3.89235 3.90446 3.90955 3.91801 3.92918 3.93130 3.94582 3.96257 3.97885 4.09544 4.23291 4.24093 4.35999 4.65868 4.70722 4.94171 4.97155 4.98436 4.99209 5.00668 5.01283 5.05411 5.09508 5.19448 5.31533 5.36275 5.38007 5.40014 5.41703 5.42159 5.45217 5.49401 5.57232 5.61189 5.61514 5.63535 5.64832 5.66305 5.67210 5.70803 5.76619 5.77967 6.33875 6.36520 6.40841 6.42281 6.46954 6.49143 6.55260 6.64292 6.67967 14.57162 49.86787 49.88460 49.88726 49.90015 49.91343 49.92651 49.93348 49.94888 49.96374 66.83555 66.85067 66.87399 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 0.933597 -0.338165 -0.411967 -0.478970 0.306526 0.319148 0.323420 0.475060 0.372434 0.386285 0.309025 0.294882 0.330675 0.301043 0.370021 0.326823 0.357999 0.262645 0.422868 0.489925 0.415321 0.307912 -0.840862 -0.637503 -0.716883 -0.650622 -0.587770 -0.656405 -0.564062 -0.667868 -0.754530 -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 0.933597 -0.338165 -0.411967 -0.478970 -0.534337 0.067930 -0.035424 -0.032320 0.043948 0.040439 0.056582 0.719985 -0.031297 -0.00000 8.62316954e-01 3.05569251e-01 1.22354673e+00 9.95878671e+01 -2.01154998e+00 9.20661793e+01 -4.85893322e-01 6.80686602e-01 8.68522693e+01 -0.0004 0.0007 0.0011 0.3112 3.7717 6.7073 31.8891 51.7708 54.6228 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 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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:1.5382,-.2987,.6391;2.347,-1.4553,.4924;2.3431,.8495,.7607;.7337,-.1574,-.5202;1.0625,-.9814,2.4742;-2.2196,1.5629,1.4828;1.6346,-2.5068,-.8034;-2.0582,1.737,-.4576;-.0985,1.0325,2.3397;-2.5562,.2369,.7499;-.4838,2.1576,3.364;1.5854,-3.9433,-1.3821;.2191,2.8422,1.0125;1.3347,2.3819,.0776;-1.8232,-1.7388,-.0481;-1.0177,-1.1772,1.1498;-1.1703,-.6712,-2.5734;.1479,.0544,-2.4048;-.6293,2.4761,-.8216;-1.2419,1.3663,-1.8919;-.5013,-2.7097,-1.6933;-1.9476,-3.0378,-2.1951;.6388,-.4557,1.7886;-2.7133,1.219,.7165;-.5791,1.8898,2.445;1.166,-3.0804,-1.4367;.5525,2.9574,.1026;-1.9251,-1.3298,.8298;-.7373,.1819,-2.7765;-1.4831,2.1269,-1.2557;-1.415,-2.3477,-1.7877; 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/ CONF64 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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5.897650 3.261315 0.988489 3.084540 0.961986 7.304620 1.896281 3.083696 4.574925 3.358091 5.665019 5.236208 3.319170 4.418371 6.187631 6.905392 2.723207 2.827135 0.000000 3.490721 2.785192 4.653803 3.093623 4.439733 6.445585 0.974533 5.878878 5.724985 5.444227 7.294202 0.961059 6.478541 5.670820 3.558556 3.883352 3.543152 3.435122 5.871624 5.077152 1.727090 3.204851 4.191591 6.178141 6.543373 0.000000 3.444061 4.779543 2.842974 3.181575 4.625867 3.396222 5.643436 2.935812 3.022145 4.181364 3.514337 7.133773 0.975931 0.971352 5.265000 4.544989 4.826543 3.857220 1.575593 3.119171 6.037459 6.889945 3.807814 3.750230 2.811924 6.260971 0.000000 3.618544 4.287265 4.792837 3.204067 3.427981 2.980034 4.089449 3.328709 3.346102 1.690872 4.545477 4.903727 4.694216 4.996855 0.973819 0.974159 3.547508 4.083571 4.346372 3.891437 3.208932 3.473865 2.873477 2.670282 3.845310 4.213816 5.004671 0.000000 4.132238 4.783267 4.737742 2.714700 5.671175 4.716562 4.092462 3.088735 5.225551 3.968194 6.455489 4.935303 4.727355 4.156780 3.508912 4.164319 0.978100 0.968498 3.016028 1.561953 3.096885 3.488462 4.810477 4.144952 5.495963 4.007498 4.201852 4.086726 0.000000 4.313033 5.527947 4.509687 3.266959 5.482131 2.891375 5.603175 1.058185 4.005148 2.957381 4.726624 6.802915 2.924635 3.127672 4.064185 4.113420 3.108690 2.876823 1.019411 1.020576 4.954638 5.269966 4.521110 2.495408 3.816831 5.845177 2.584192 4.061201 2.579151 0.000000 4.337010 4.488732 5.553388 3.319786 5.115554 5.161086 3.208469 4.343737 5.494958 3.797630 6.906946 3.422423 6.119351 5.780130 1.887827 3.187014 1.867514 2.931435 4.981982 3.719502 0.987382 0.962145 4.537441 4.547315 6.047453 2.705825 5.965594 2.854458 2.799297 4.506688 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:.3059,1.71,-.0992;1.5524,2.3842,-.028;-.583,2.4112,-.9353;.5174,.4224,-.6548;.0053,2.2649,1.8143;-2.4811,-1.1786,1.3798;2.8869,1.1613,-.154;-1.7555,-2.034,-.2213;-1.9435,1.1054,1.2855;-1.0721,-1.7795,1.6293;-3.4553,1.2429,1.6848;4.3861,.891,.1297;-2.8838,.6208,-.719;-1.8395,1.1263,-1.7113;1.1589,-1.4638,1.6457;.3155,-.1881,1.8914;1.4602,-2.2348,-1.0483;1.0287,-1.0489,-1.885;-1.9438,-1.0241,-1.5117;-.6352,-2.0438,-1.4886;3.0026,-1.1184,.2752;3.2041,-2.6022,.7325;-.2458,1.5279,1.2489;-1.9505,-1.9768,1.2051;-2.841,.7062,1.1748;3.5661,.4628,-.131;-2.5186,.4398,-1.6058;.3975,-1.1241,2.1488;.8926,-2.005,-1.811;-1.6287,-1.9629,-1.2694;2.5347,-1.9689,.4558; 0.5369961 0.4458688 0.3542211 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465392817 -1012.99465393 1 1.009876014534e+03 -4.636356497580e+03 1.496379430674e+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. PT160.300S Wed Mar 13 11:01:03 2024 -24.64975 -24.64834 -24.64169 -19.18097 -19.15832 -19.15604 -19.14998 -19.14421 -19.14192 -19.13946 -19.13679 -19.12035 -6.86096 -1.20376 -1.16154 -1.15677 -1.08797 -1.05007 -1.04942 -1.03685 -1.03330 -1.03176 -1.02449 -1.02237 -1.00507 -0.59042 -0.58636 -0.57874 -0.57545 -0.57279 -0.56223 -0.55055 -0.54726 -0.54471 -0.53728 -0.53020 -0.50524 -0.50380 -0.45952 -0.45613 -0.44378 -0.43336 -0.43060 -0.42348 -0.41805 -0.41548 -0.40723 -0.40198 -0.39901 -0.38857 -0.38281 -0.37346 -0.36825 -0.35419 -0.35279 -0.34233 -0.34087 -0.33934 -0.33864 -0.33423 -0.31673 -0.02393 -0.00511 0.01277 0.02625 0.03598 0.04903 0.06745 0.07156 0.08051 0.08783 0.09924 0.10853 0.11402 0.12329 0.12871 0.13183 0.13606 0.13992 0.14436 0.15246 0.15638 0.16197 0.16843 0.17588 0.17978 0.18530 0.19602 0.19721 0.20271 0.20397 0.21051 0.21436 0.21811 0.22279 0.22784 0.22967 0.23377 0.23824 0.24537 0.24882 0.25288 0.26000 0.26426 0.26919 0.27546 0.27973 0.28145 0.28841 0.29426 0.29992 0.30319 0.30394 0.31354 0.32358 0.33271 0.33926 0.34216 0.34457 0.35907 0.38106 0.38872 0.40425 0.41382 0.42215 0.43766 0.44033 0.44807 0.45108 0.46634 0.47954 0.49282 0.49730 0.50026 0.50411 0.51295 0.52618 0.53870 0.54598 0.54866 0.56146 0.56396 0.57371 0.58139 0.58550 0.59675 0.60359 0.61229 0.62198 0.63243 0.63805 0.64695 0.66846 0.67102 0.67621 0.71076 0.79400 0.92279 0.93596 0.94141 0.94780 0.95651 0.97218 0.97808 0.98564 0.99241 0.99758 1.00263 1.00758 1.02229 1.02841 1.03148 1.03707 1.04022 1.05050 1.05609 1.06355 1.07511 1.08228 1.09871 1.10042 1.11284 1.13294 1.13824 1.15209 1.19512 1.20554 1.23482 1.25434 1.25956 1.27035 1.27306 1.29225 1.29649 1.30629 1.32518 1.33032 1.34113 1.34905 1.36258 1.36610 1.37792 1.38580 1.39861 1.40393 1.41033 1.42746 1.43528 1.44184 1.44820 1.46066 1.46877 1.47443 1.48115 1.51005 1.52777 1.53302 1.54618 1.55817 1.56026 1.56178 1.57346 1.59449 1.60613 1.61380 1.62400 1.63778 1.65280 1.65949 1.68658 1.69779 1.69932 1.70857 1.72744 1.76012 1.76163 1.77268 1.78685 1.81653 1.82881 1.84074 1.87709 1.95916 2.01065 2.01752 2.02287 2.04063 2.07042 2.10330 2.15026 2.15840 2.17211 2.18889 2.19924 2.21180 2.23289 2.27625 2.29093 2.30465 2.31382 2.32752 2.35767 2.38952 2.39692 2.41880 2.43177 2.45134 2.46304 2.49616 2.52267 2.61060 2.62513 2.64749 2.66266 2.67526 2.69731 2.70703 2.70988 2.72494 2.76588 2.79128 2.81920 2.83192 2.85735 2.93173 3.05222 3.05977 3.06566 3.10035 3.11094 3.11590 3.12546 3.12718 3.13006 3.13555 3.14130 3.14650 3.14929 3.16989 3.18199 3.19981 3.21257 3.27650 3.29447 3.29645 3.30348 3.31756 3.32792 3.33371 3.35012 3.35842 3.51190 3.52905 3.65149 3.66375 3.68839 3.69783 3.71781 3.72316 3.74486 3.77975 3.80222 3.81630 3.82636 3.84059 3.84438 3.85670 3.87011 3.88142 3.88712 3.89235 3.90446 3.90955 3.91801 3.92918 3.93130 3.94582 3.96257 3.97885 4.09544 4.23291 4.24093 4.35999 4.65868 4.70722 4.94172 4.97155 4.98436 4.99209 5.00668 5.01283 5.05411 5.09508 5.19448 5.31533 5.36275 5.38007 5.40014 5.41703 5.42159 5.45217 5.49401 5.57232 5.61189 5.61514 5.63535 5.64832 5.66305 5.67210 5.70803 5.76619 5.77967 6.33875 6.36520 6.40841 6.42281 6.46954 6.49143 6.55260 6.64292 6.67967 14.57162 49.86787 49.88460 49.88726 49.90015 49.91343 49.92651 49.93348 49.94888 49.96374 66.83555 66.85067 66.87399 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 0.933597 -0.338166 -0.411967 -0.478971 0.306526 0.319148 0.323420 0.475060 0.372434 0.386285 0.309025 0.294882 0.330675 0.301043 0.370021 0.326823 0.357999 0.262645 0.422868 0.489925 0.415321 0.307912 -0.840862 -0.637503 -0.716883 -0.650622 -0.587770 -0.656405 -0.564063 -0.667868 -0.754530 -0.00000 2.1918 0.7767 3.1099 3.8832 -60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632 16.9786 -7.4831 -9.4955 -10.4390 -2.4170 7.4632 73.3505 -3.3401 -2.8147 26.1733 15.3468 46.0574 -4.3546 34.1541 27.0174 -20.1336 -1351.0428 -1381.3267 -849.9537 -76.9680 -29.3667 -113.2801 21.7929 -37.1602 25.4986 -458.3270 -451.7463 -376.0502 17.0553 22.8886 -16.7413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946539 RMSD=3.162e-09 Dipole=-0.1248049,-1.3575521,0.6895705 Quadrupole=-11.9759408,6.1377801,5.8381607,-0.4902169,2.5190871,10.0072617 PG=C01 [X(B1F3H18O9)] 0 1.5382222686 -0.2987274116 0.6391077955 0 2.3470450669 -1.455322061 0.492415686 0 2.3431097321 0.8494726477 0.7606879855 0 0.7336758069 -0.1573975603 -0.5202424014 0 1.0625281546 -0.9814404871 2.4741663698 0 -2.2196044953 1.5628816741 1.4828397258 0 1.634552727 -2.5067841451 -0.8033651381 0 -2.0582271636 1.7370222027 -0.4575947364 0 -0.0984819722 1.0325005821 2.3396537648 0 -2.5561559645 0.236889775 0.749902996 0 -0.4838186308 2.1576221995 3.3640228212 0 1.5853668385 -3.9433442327 -1.382098192 0 0.2190742766 2.8421519612 1.012517743 0 1.3346827924 2.381930627 0.0775871616 0 -1.8232016355 -1.7387594749 -0.0480725926 0 -1.0177073783 -1.1772145551 1.1497913457 0 -1.1703157545 -0.6712433696 -2.5733555819 0 0.1478691305 0.0543502743 -2.4048008551 0 -0.6293365499 2.476127588 -0.8216143247 0 -1.2418525055 1.3662966386 -1.8919115959 0 -0.5012679504 -2.7096930075 -1.6932508305 0 -1.9475851203 -3.0377732834 -2.1950826652 0 0.63882377 -0.4557396916 1.7886335967 0 -2.7132986086 1.2190136534 0.716459691 0 -0.5790788478 1.8898469827 2.4449801048 0 1.1659579436 -3.0803568886 -1.4367266816 0 0.5525159857 2.9573558769 0.1025807374 0 -1.9250788198 -1.3297646269 0.829803753 0 -0.737320309 0.1819480676 -2.7764806555 0 -1.4830730533 2.1269399167 -1.2556654753 0 -1.4150307347 -2.347710872 -1.7877465515 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:1.5382,-.2987,.6391;2.347,-1.4553,.4924;2.3431,.8495,.7607;.7337,-.1574,-.5202;1.0625,-.9814,2.4742;-2.2196,1.5629,1.4828;1.6346,-2.5068,-.8034;-2.0582,1.737,-.4576;-.0985,1.0325,2.3397;-2.5562,.2369,.7499;-.4838,2.1576,3.364;1.5854,-3.9433,-1.3821;.2191,2.8422,1.0125;1.3347,2.3819,.0776;-1.8232,-1.7388,-.0481;-1.0177,-1.1772,1.1498;-1.1703,-.6712,-2.5734;.1479,.0544,-2.4048;-.6293,2.4761,-.8216;-1.2419,1.3663,-1.8919;-.5013,-2.7097,-1.6933;-1.9476,-3.0378,-2.1951;.6388,-.4557,1.7886;-2.7133,1.219,.7165;-.5791,1.8898,2.445;1.166,-3.0804,-1.4367;.5525,2.9574,.1026;-1.9251,-1.3298,.8298;-.7373,.1819,-2.7765;-1.4831,2.1269,-1.2557;-1.415,-2.3477,-1.7877; 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/ CONF64 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 1117.1417729625 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) -0.0353745185 0.000000 1.418952 0.000000 1.407476 2.320359 0.000000 1.418225 2.305004 2.290163 0.000000 2.014900 2.408710 2.815695 3.123087 0.000000 4.277702 5.562803 4.674272 3.961510 4.269508 0.000000 2.639228 1.814460 3.769983 2.532065 3.660068 6.053383 0.000000 4.275685 5.522681 4.652282 3.374533 5.071920 1.954905 5.636140 0.000000 2.709765 3.947424 2.913418 3.207390 2.328518 2.348318 5.040686 3.487342 0.000000 4.130750 5.193386 4.937426 3.548482 4.189545 1.552004 5.244276 1.989065 3.033227 0.000000 4.188969 5.414174 4.059573 4.682854 3.610644 2.627835 6.603886 4.154567 1.569623 3.849340 0.000000 4.167821 3.206900 5.304413 3.975118 4.890502 7.280398 1.549534 6.811538 6.437843 6.258754 8.001811 0.000000 3.427056 4.823593 2.923306 3.407560 4.179437 2.793723 5.823412 2.927225 2.266488 3.815529 2.547983 7.324200 0.000000 2.746391 3.990171 1.957544 2.677087 4.138831 3.908777 4.976498 3.494877 2.998644 4.493533 3.762701 6.496355 1.526591 0.000000 3.720898 4.214667 4.971035 3.043234 3.906745 3.660828 3.621656 3.507706 4.044228 2.253259 5.349592 4.272957 5.126450 5.193083 0.000000 2.750512 3.439629 3.943850 2.626096 2.473798 3.010582 3.552050 3.486997 2.672749 2.127540 4.038440 4.564859 4.207586 4.398963 1.548881 0.000000 4.218396 4.731338 5.076670 2.846839 5.528046 4.748162 3.790694 3.326345 5.309353 3.713396 6.612581 4.440667 5.208919 4.756510 2.818316 3.760468 0.000000 3.364985 3.938191 3.933398 1.984834 5.070876 4.795242 3.366635 3.389669 4.850497 4.158994 6.172691 4.369655 4.410779 3.603943 3.557321 3.938330 1.514103 0.000000 3.812065 5.103119 3.739669 2.980618 5.067480 2.945077 5.473110 1.649399 3.515605 3.346115 4.200259 6.813859 2.053732 2.162131 4.448478 4.169434 3.642417 2.995919 0.000000 4.111834 5.150411 4.489471 2.847074 5.466688 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5.897650 3.261315 0.988489 3.084540 0.961986 7.304620 1.896281 3.083696 4.574925 3.358091 5.665019 5.236208 3.319170 4.418371 6.187631 6.905392 2.723207 2.827135 0.000000 3.490721 2.785192 4.653803 3.093623 4.439733 6.445585 0.974533 5.878878 5.724985 5.444227 7.294202 0.961059 6.478541 5.670820 3.558556 3.883352 3.543152 3.435122 5.871624 5.077152 1.727090 3.204851 4.191591 6.178141 6.543373 0.000000 3.444061 4.779543 2.842974 3.181575 4.625867 3.396222 5.643436 2.935812 3.022145 4.181364 3.514337 7.133773 0.975931 0.971352 5.265000 4.544989 4.826543 3.857220 1.575593 3.119171 6.037459 6.889945 3.807814 3.750230 2.811924 6.260971 0.000000 3.618544 4.287265 4.792837 3.204067 3.427981 2.980034 4.089449 3.328709 3.346102 1.690872 4.545477 4.903727 4.694216 4.996855 0.973819 0.974159 3.547508 4.083571 4.346372 3.891437 3.208932 3.473865 2.873477 2.670282 3.845310 4.213816 5.004671 0.000000 4.132238 4.783267 4.737742 2.714700 5.671175 4.716562 4.092462 3.088735 5.225551 3.968194 6.455489 4.935303 4.727355 4.156780 3.508912 4.164319 0.978100 0.968498 3.016028 1.561953 3.096885 3.488462 4.810477 4.144952 5.495963 4.007498 4.201852 4.086726 0.000000 4.313033 5.527947 4.509687 3.266959 5.482131 2.891375 5.603175 1.058185 4.005148 2.957381 4.726624 6.802915 2.924635 3.127672 4.064185 4.113420 3.108690 2.876823 1.019411 1.020576 4.954638 5.269966 4.521110 2.495408 3.816831 5.845177 2.584192 4.061201 2.579151 0.000000 4.337010 4.488732 5.553388 3.319786 5.115554 5.161086 3.208469 4.343737 5.494958 3.797630 6.906946 3.422423 6.119351 5.780130 1.887827 3.187014 1.867514 2.931435 4.981982 3.719502 0.987382 0.962145 4.537441 4.547315 6.047453 2.705825 5.965594 2.854458 2.799297 4.506688 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:.3059,1.71,-.0992;1.5524,2.3842,-.028;-.583,2.4112,-.9353;.5174,.4224,-.6548;.0053,2.2649,1.8143;-2.4811,-1.1786,1.3798;2.8869,1.1613,-.154;-1.7555,-2.034,-.2213;-1.9435,1.1054,1.2855;-1.0721,-1.7795,1.6293;-3.4553,1.2429,1.6848;4.3861,.891,.1297;-2.8838,.6208,-.719;-1.8395,1.1263,-1.7113;1.1589,-1.4638,1.6457;.3155,-.1881,1.8914;1.4602,-2.2348,-1.0483;1.0287,-1.0489,-1.885;-1.9438,-1.0241,-1.5117;-.6352,-2.0438,-1.4886;3.0026,-1.1184,.2752;3.2041,-2.6022,.7325;-.2458,1.5279,1.2489;-1.9505,-1.9768,1.2051;-2.841,.7062,1.1748;3.5661,.4628,-.131;-2.5186,.4398,-1.6058;.3975,-1.1241,2.1488;.8926,-2.005,-1.811;-1.6287,-1.9629,-1.2694;2.5347,-1.9689,.4558; 0.5369961 0.4458688 0.3542211 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465392817 -1012.99465393 1 1.009876014534e+03 -4.636356497580e+03 1.496379430674e+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. PT4459.300S Wed Mar 13 11:11:40 2024 -24.64975 -24.64834 -24.64169 -19.18097 -19.15832 -19.15604 -19.14998 -19.14421 -19.14192 -19.13946 -19.13679 -19.12035 -6.86096 -1.20376 -1.16154 -1.15677 -1.08797 -1.05007 -1.04942 -1.03685 -1.03330 -1.03176 -1.02449 -1.02237 -1.00507 -0.59042 -0.58636 -0.57874 -0.57545 -0.57279 -0.56223 -0.55055 -0.54726 -0.54471 -0.53728 -0.53020 -0.50524 -0.50380 -0.45952 -0.45613 -0.44378 -0.43336 -0.43060 -0.42348 -0.41805 -0.41548 -0.40723 -0.40198 -0.39901 -0.38857 -0.38281 -0.37346 -0.36825 -0.35419 -0.35279 -0.34233 -0.34087 -0.33934 -0.33864 -0.33423 -0.31673 -0.02393 -0.00511 0.01277 0.02625 0.03598 0.04903 0.06745 0.07156 0.08051 0.08783 0.09924 0.10853 0.11402 0.12329 0.12871 0.13183 0.13606 0.13992 0.14436 0.15246 0.15638 0.16197 0.16843 0.17588 0.17978 0.18530 0.19602 0.19721 0.20271 0.20397 0.21051 0.21436 0.21811 0.22279 0.22784 0.22967 0.23377 0.23824 0.24537 0.24882 0.25288 0.26000 0.26426 0.26919 0.27546 0.27973 0.28145 0.28841 0.29426 0.29992 0.30319 0.30394 0.31354 0.32358 0.33271 0.33926 0.34216 0.34457 0.35907 0.38106 0.38872 0.40425 0.41382 0.42215 0.43766 0.44033 0.44807 0.45108 0.46634 0.47954 0.49282 0.49730 0.50026 0.50411 0.51295 0.52618 0.53870 0.54598 0.54866 0.56146 0.56396 0.57371 0.58139 0.58550 0.59675 0.60359 0.61229 0.62198 0.63243 0.63805 0.64695 0.66846 0.67102 0.67621 0.71076 0.79400 0.92279 0.93596 0.94141 0.94780 0.95651 0.97218 0.97808 0.98564 0.99241 0.99758 1.00263 1.00758 1.02229 1.02841 1.03148 1.03707 1.04022 1.05050 1.05609 1.06355 1.07511 1.08228 1.09871 1.10042 1.11284 1.13294 1.13824 1.15209 1.19512 1.20554 1.23482 1.25434 1.25956 1.27035 1.27306 1.29225 1.29649 1.30629 1.32518 1.33032 1.34113 1.34905 1.36258 1.36610 1.37792 1.38580 1.39861 1.40393 1.41033 1.42746 1.43528 1.44184 1.44820 1.46066 1.46877 1.47443 1.48115 1.51005 1.52777 1.53302 1.54618 1.55817 1.56026 1.56178 1.57346 1.59449 1.60613 1.61380 1.62400 1.63778 1.65280 1.65949 1.68658 1.69779 1.69932 1.70857 1.72744 1.76012 1.76163 1.77268 1.78685 1.81653 1.82881 1.84074 1.87709 1.95916 2.01065 2.01752 2.02287 2.04063 2.07042 2.10330 2.15026 2.15840 2.17211 2.18889 2.19924 2.21180 2.23289 2.27625 2.29093 2.30465 2.31382 2.32752 2.35767 2.38952 2.39692 2.41880 2.43177 2.45134 2.46304 2.49616 2.52267 2.61060 2.62513 2.64749 2.66266 2.67526 2.69731 2.70703 2.70988 2.72494 2.76588 2.79128 2.81920 2.83192 2.85735 2.93173 3.05222 3.05977 3.06566 3.10035 3.11094 3.11590 3.12546 3.12718 3.13006 3.13555 3.14130 3.14650 3.14929 3.16989 3.18199 3.19981 3.21257 3.27650 3.29447 3.29645 3.30348 3.31756 3.32792 3.33371 3.35012 3.35842 3.51190 3.52905 3.65149 3.66375 3.68839 3.69783 3.71781 3.72316 3.74486 3.77975 3.80222 3.81630 3.82636 3.84059 3.84438 3.85670 3.87011 3.88142 3.88712 3.89235 3.90446 3.90955 3.91801 3.92918 3.93130 3.94582 3.96257 3.97885 4.09544 4.23291 4.24093 4.35999 4.65868 4.70722 4.94172 4.97155 4.98436 4.99209 5.00668 5.01283 5.05411 5.09508 5.19448 5.31533 5.36275 5.38007 5.40014 5.41703 5.42159 5.45217 5.49401 5.57232 5.61189 5.61514 5.63535 5.64832 5.66305 5.67210 5.70803 5.76619 5.77967 6.33875 6.36520 6.40841 6.42281 6.46954 6.49143 6.55260 6.64292 6.67967 14.57162 49.86787 49.88460 49.88726 49.90015 49.91343 49.92651 49.93348 49.94888 49.96374 66.83555 66.85067 66.87399 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 0.933597 -0.338166 -0.411967 -0.478971 0.306526 0.319148 0.323420 0.475060 0.372434 0.386285 0.309025 0.294882 0.330675 0.301043 0.370021 0.326823 0.357999 0.262645 0.422868 0.489925 0.415321 0.307912 -0.840862 -0.637503 -0.716883 -0.650622 -0.587770 -0.656405 -0.564063 -0.667868 -0.754530 -0.00000 2.1918 0.7767 3.1099 3.8832 -60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632 16.9786 -7.4831 -9.4955 -10.4390 -2.4170 7.4632 73.3505 -3.3401 -2.8147 26.1733 15.3468 46.0574 -4.3546 34.1541 27.0174 -20.1336 -1351.0428 -1381.3267 -849.9537 -76.9680 -29.3667 -113.2801 21.7929 -37.1602 25.4986 -458.3270 -451.7463 -376.0502 17.0553 22.8886 -16.7413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946539 RMSD=3.162e-09 Dipole=-0.1248049,-1.3575521,0.6895705 Quadrupole=-11.9759408,6.1377801,5.8381607,-0.4902169,2.5190871,10.0072617 PG=C01 [X(B1F3H18O9)] 0 1.5382222686 -0.2987274116 0.6391077955 0 2.3470450669 -1.455322061 0.492415686 0 2.3431097321 0.8494726477 0.7606879855 0 0.7336758069 -0.1573975603 -0.5202424014 0 1.0625281546 -0.9814404871 2.4741663698 0 -2.2196044953 1.5628816741 1.4828397258 0 1.634552727 -2.5067841451 -0.8033651381 0 -2.0582271636 1.7370222027 -0.4575947364 0 -0.0984819722 1.0325005821 2.3396537648 0 -2.5561559645 0.236889775 0.749902996 0 -0.4838186308 2.1576221995 3.3640228212 0 1.5853668385 -3.9433442327 -1.382098192 0 0.2190742766 2.8421519612 1.012517743 0 1.3346827924 2.381930627 0.0775871616 0 -1.8232016355 -1.7387594749 -0.0480725926 0 -1.0177073783 -1.1772145551 1.1497913457 0 -1.1703157545 -0.6712433696 -2.5733555819 0 0.1478691305 0.0543502743 -2.4048008551 0 -0.6293365499 2.476127588 -0.8216143247 0 -1.2418525055 1.3662966386 -1.8919115959 0 -0.5012679504 -2.7096930075 -1.6932508305 0 -1.9475851203 -3.0377732834 -2.1950826652 0 0.63882377 -0.4557396916 1.7886335967 0 -2.7132986086 1.2190136534 0.716459691 0 -0.5790788478 1.8898469827 2.4449801048 0 1.1659579436 -3.0803568886 -1.4367266816 0 0.5525159857 2.9573558769 0.1025807374 0 -1.9250788198 -1.3297646269 0.829803753 0 -0.737320309 0.1819480676 -2.7764806555 0 -1.4830730533 2.1269399167 -1.2556654753 0 -1.4150307347 -2.347710872 -1.7877465515 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:1.5382,-.2987,.6391;2.347,-1.4553,.4924;2.3431,.8495,.7607;.7337,-.1574,-.5202;1.0625,-.9814,2.4742;-2.2196,1.5629,1.4828;1.6346,-2.5068,-.8034;-2.0582,1.737,-.4576;-.0985,1.0325,2.3397;-2.5562,.2369,.7499;-.4838,2.1576,3.364;1.5854,-3.9433,-1.3821;.2191,2.8422,1.0125;1.3347,2.3819,.0776;-1.8232,-1.7388,-.0481;-1.0177,-1.1772,1.1498;-1.1703,-.6712,-2.5734;.1479,.0544,-2.4048;-.6293,2.4761,-.8216;-1.2419,1.3663,-1.8919;-.5013,-2.7097,-1.6933;-1.9476,-3.0378,-2.1951;.6388,-.4557,1.7886;-2.7133,1.219,.7165;-.5791,1.8898,2.445;1.166,-3.0804,-1.4367;.5525,2.9574,.1026;-1.9251,-1.3298,.8298;-.7373,.1819,-2.7765;-1.4831,2.1269,-1.2557;-1.415,-2.3477,-1.7877; 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/ CONF64 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 1117.1417729625 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) -0.0353745185 0.000000 1.418952 0.000000 1.407476 2.320359 0.000000 1.418225 2.305004 2.290163 0.000000 2.014900 2.408710 2.815695 3.123087 0.000000 4.277702 5.562803 4.674272 3.961510 4.269508 0.000000 2.639228 1.814460 3.769983 2.532065 3.660068 6.053383 0.000000 4.275685 5.522681 4.652282 3.374533 5.071920 1.954905 5.636140 0.000000 2.709765 3.947424 2.913418 3.207390 2.328518 2.348318 5.040686 3.487342 0.000000 4.130750 5.193386 4.937426 3.548482 4.189545 1.552004 5.244276 1.989065 3.033227 0.000000 4.188969 5.414174 4.059573 4.682854 3.610644 2.627835 6.603886 4.154567 1.569623 3.849340 0.000000 4.167821 3.206900 5.304413 3.975118 4.890502 7.280398 1.549534 6.811538 6.437843 6.258754 8.001811 0.000000 3.427056 4.823593 2.923306 3.407560 4.179437 2.793723 5.823412 2.927225 2.266488 3.815529 2.547983 7.324200 0.000000 2.746391 3.990171 1.957544 2.677087 4.138831 3.908777 4.976498 3.494877 2.998644 4.493533 3.762701 6.496355 1.526591 0.000000 3.720898 4.214667 4.971035 3.043234 3.906745 3.660828 3.621656 3.507706 4.044228 2.253259 5.349592 4.272957 5.126450 5.193083 0.000000 2.750512 3.439629 3.943850 2.626096 2.473798 3.010582 3.552050 3.486997 2.672749 2.127540 4.038440 4.564859 4.207586 4.398963 1.548881 0.000000 4.218396 4.731338 5.076670 2.846839 5.528046 4.748162 3.790694 3.326345 5.309353 3.713396 6.612581 4.440667 5.208919 4.756510 2.818316 3.760468 0.000000 3.364985 3.938191 3.933398 1.984834 5.070876 4.795242 3.366635 3.389669 4.850497 4.158994 6.172691 4.369655 4.410779 3.603943 3.557321 3.938330 1.514103 0.000000 3.812065 5.103119 3.739669 2.980618 5.067480 2.945077 5.473110 1.649399 3.515605 3.346115 4.200259 6.813859 2.053732 2.162131 4.448478 4.169434 3.642417 2.995919 0.000000 4.111834 5.150411 4.489471 2.847074 5.466688 3.519033 4.945644 1.691499 4.396005 3.159452 5.368953 6.037000 3.570457 3.398378 3.657743 3.971353 2.149663 1.978784 1.659047 0.000000 3.925834 3.803087 5.174936 3.068427 4.774901 5.594205 2.322671 4.870754 5.516391 4.344412 7.019051 2.443922 6.217963 5.694841 2.323108 3.270793 2.318941 2.927049 5.260122 4.147484 0.000000 5.261736 5.307603 6.500563 4.276776 5.923780 5.896366 3.879502 5.082300 6.367900 4.445978 7.748445 3.736677 7.039647 6.731382 2.512481 3.938849 2.519465 3.741141 5.833292 4.470548 1.565664 0.000000 1.467985 2.365875 2.380093 2.330003 0.962207 3.512685 3.452060 4.138578 1.749886 3.430247 3.251436 4.807585 3.413889 3.385893 3.328843 1.916440 4.727195 4.252778 4.125224 4.516987 4.301585 5.406145 0.000000 4.514970 5.727944 5.070087 3.912234 4.710456 0.974329 5.924124 1.440783 3.083312 0.995178 3.586246 7.037926 3.364675 4.259893 3.182013 2.967274 4.095943 4.391468 2.879046 2.998407 5.112193 5.213792 3.897574 0.000000 3.540338 4.854366 3.529647 3.834981 3.307570 1.929753 5.897650 3.261315 0.988489 3.084540 0.961986 7.304620 1.896281 3.083696 4.574925 3.358091 5.665019 5.236208 3.319170 4.418371 6.187631 6.905392 2.723207 2.827135 0.000000 3.490721 2.785192 4.653803 3.093623 4.439733 6.445585 0.974533 5.878878 5.724985 5.444227 7.294202 0.961059 6.478541 5.670820 3.558556 3.883352 3.543152 3.435122 5.871624 5.077152 1.727090 3.204851 4.191591 6.178141 6.543373 0.000000 3.444061 4.779543 2.842974 3.181575 4.625867 3.396222 5.643436 2.935812 3.022145 4.181364 3.514337 7.133773 0.975931 0.971352 5.265000 4.544989 4.826543 3.857220 1.575593 3.119171 6.037459 6.889945 3.807814 3.750230 2.811924 6.260971 0.000000 3.618544 4.287265 4.792837 3.204067 3.427981 2.980034 4.089449 3.328709 3.346102 1.690872 4.545477 4.903727 4.694216 4.996855 0.973819 0.974159 3.547508 4.083571 4.346372 3.891437 3.208932 3.473865 2.873477 2.670282 3.845310 4.213816 5.004671 0.000000 4.132238 4.783267 4.737742 2.714700 5.671175 4.716562 4.092462 3.088735 5.225551 3.968194 6.455489 4.935303 4.727355 4.156780 3.508912 4.164319 0.978100 0.968498 3.016028 1.561953 3.096885 3.488462 4.810477 4.144952 5.495963 4.007498 4.201852 4.086726 0.000000 4.313033 5.527947 4.509687 3.266959 5.482131 2.891375 5.603175 1.058185 4.005148 2.957381 4.726624 6.802915 2.924635 3.127672 4.064185 4.113420 3.108690 2.876823 1.019411 1.020576 4.954638 5.269966 4.521110 2.495408 3.816831 5.845177 2.584192 4.061201 2.579151 0.000000 4.337010 4.488732 5.553388 3.319786 5.115554 5.161086 3.208469 4.343737 5.494958 3.797630 6.906946 3.422423 6.119351 5.780130 1.887827 3.187014 1.867514 2.931435 4.981982 3.719502 0.987382 0.962145 4.537441 4.547315 6.047453 2.705825 5.965594 2.854458 2.799297 4.506688 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:.3059,1.71,-.0992;1.5524,2.3842,-.028;-.583,2.4112,-.9353;.5174,.4224,-.6548;.0053,2.2649,1.8143;-2.4811,-1.1786,1.3798;2.8869,1.1613,-.154;-1.7555,-2.034,-.2213;-1.9435,1.1054,1.2855;-1.0721,-1.7795,1.6293;-3.4553,1.2429,1.6848;4.3861,.891,.1297;-2.8838,.6208,-.719;-1.8395,1.1263,-1.7113;1.1589,-1.4638,1.6457;.3155,-.1881,1.8914;1.4602,-2.2348,-1.0483;1.0287,-1.0489,-1.885;-1.9438,-1.0241,-1.5117;-.6352,-2.0438,-1.4886;3.0026,-1.1184,.2752;3.2041,-2.6022,.7325;-.2458,1.5279,1.2489;-1.9505,-1.9768,1.2051;-2.841,.7062,1.1748;3.5661,.4628,-.131;-2.5186,.4398,-1.6058;.3975,-1.1241,2.1488;.8926,-2.005,-1.811;-1.6287,-1.9629,-1.2694;2.5347,-1.9689,.4558; 0.5369961 0.4458688 0.3542211 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= 3.09D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00186932644 -1013.04413037493 -0.042261048486 -1013.04434436470 -0.000213989772 -1013.04464924858 -0.000304883879 -1013.04466684627 -0.000017597691 -1013.04466820881 -0.000001362543 -1013.04466831824 -0.000000109431 -1013.04466833554 -0.000000017299 -1013.04466833555 -0.000000000006 -1013.04466834 9 1.009726709993e+03 -4.636628186320e+03 1.496750409547e+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. PT5174S Wed Mar 13 11:22:31 2024 -24.64592 -24.64376 -24.63817 -19.18011 -19.15574 -19.15429 -19.14746 -19.14380 -19.14078 -19.13647 -19.13503 -19.11932 -6.84855 -1.19771 -1.15626 -1.15172 -1.08602 -1.04726 -1.04610 -1.03409 -1.03108 -1.02907 -1.02220 -1.01776 -1.00252 -0.58836 -0.58103 -0.57686 -0.57176 -0.56986 -0.55853 -0.54802 -0.54506 -0.54287 -0.53457 -0.52562 -0.50041 -0.49873 -0.45732 -0.45500 -0.44196 -0.43132 -0.42905 -0.42088 -0.41700 -0.41373 -0.40545 -0.40049 -0.39689 -0.38602 -0.38137 -0.37069 -0.36522 -0.35251 -0.35142 -0.34123 -0.34078 -0.33898 -0.33828 -0.33146 -0.31641 -0.02281 -0.00477 0.01297 0.02588 0.03545 0.04819 0.06660 0.07091 0.07981 0.08735 0.09910 0.10789 0.11368 0.12258 0.12765 0.13146 0.13430 0.13826 0.14250 0.15059 0.15357 0.15803 0.16564 0.17398 0.17721 0.18208 0.19209 0.19400 0.19946 0.20092 0.20728 0.20823 0.21420 0.21983 0.22280 0.22728 0.22831 0.23325 0.24162 0.24592 0.24855 0.25024 0.25931 0.26557 0.26828 0.27068 0.27775 0.28411 0.28907 0.29090 0.29710 0.29841 0.30503 0.31101 0.31326 0.32729 0.33281 0.33485 0.35334 0.36605 0.37479 0.37650 0.38707 0.39886 0.40927 0.41691 0.42586 0.42911 0.43776 0.44755 0.45429 0.46839 0.47368 0.47858 0.48145 0.48406 0.49124 0.49852 0.50133 0.51718 0.52563 0.52859 0.53160 0.53706 0.53889 0.55479 0.56050 0.56418 0.56871 0.57432 0.58523 0.59742 0.60656 0.61292 0.62124 0.62411 0.63902 0.64399 0.65255 0.66183 0.67982 0.68231 0.69098 0.69276 0.69758 0.71262 0.71918 0.73541 0.74091 0.76205 0.76853 0.77655 0.78968 0.79659 0.81026 0.81959 0.82533 0.83193 0.84224 0.85654 0.85881 0.86458 0.87437 0.89028 0.89191 0.90035 0.90312 0.90580 0.91691 0.92285 0.93172 0.93776 0.94926 0.95194 0.95363 0.95659 0.96838 0.97272 0.98132 0.99184 0.99796 1.00579 1.00892 1.01514 1.02345 1.02726 1.03129 1.04348 1.04587 1.05635 1.06159 1.06485 1.07241 1.08352 1.08573 1.08906 1.09740 1.10561 1.11751 1.12723 1.13190 1.13686 1.14970 1.15224 1.16025 1.17232 1.18004 1.18879 1.19322 1.20193 1.21253 1.21554 1.23098 1.24222 1.24841 1.25739 1.26563 1.26684 1.28231 1.29092 1.29580 1.30659 1.31519 1.31586 1.32764 1.32788 1.34188 1.34731 1.35540 1.35884 1.36444 1.37726 1.38718 1.39383 1.40375 1.40761 1.41233 1.41743 1.42900 1.43710 1.44397 1.44999 1.45767 1.47034 1.48165 1.48620 1.49189 1.50738 1.51325 1.51790 1.52988 1.53932 1.54972 1.55602 1.55924 1.57849 1.58854 1.60715 1.61744 1.62676 1.64590 1.64962 1.66882 1.67690 1.68556 1.69258 1.69617 1.71780 1.72453 1.73810 1.74442 1.75655 1.77086 1.78814 1.79724 1.82302 1.83647 1.85795 1.87038 1.88465 1.90660 1.91524 1.94460 1.95450 1.98263 1.99658 2.00788 2.02209 2.03722 2.06126 2.07083 2.08878 2.11279 2.11688 2.14361 2.15558 2.17127 2.18795 2.22092 2.24044 2.25001 2.26601 2.29130 2.29978 2.32197 2.36487 2.38741 2.42003 2.52474 2.56189 2.59471 2.68380 2.68720 2.70586 2.71172 2.71869 2.72341 2.74160 2.76609 2.79177 2.80279 2.81261 2.82011 2.84427 2.85271 2.86785 2.88952 2.90284 2.94654 2.99174 3.00074 3.01198 3.05952 3.06909 3.12625 3.13501 3.16619 3.16757 3.19323 3.21051 3.21777 3.23990 3.25870 3.26819 3.28017 3.28602 3.30363 3.32622 3.33545 3.35007 3.36187 3.36603 3.38308 3.39533 3.40596 3.41476 3.41927 3.42451 3.44186 3.44463 3.45481 3.46313 3.47176 3.47292 3.48410 3.50083 3.50347 3.50502 3.51222 3.52455 3.53368 3.53552 3.56024 3.57129 3.58328 3.60037 3.61798 3.63302 3.65648 3.76190 3.79698 3.83741 3.85436 3.88347 3.89829 3.92516 3.94107 3.96002 3.97636 3.98752 4.02034 4.03535 4.05204 4.06944 4.07021 4.08997 4.09298 4.11362 4.12639 4.13942 4.14101 4.18058 4.20083 4.22358 4.24172 4.25733 4.26865 4.27779 4.30815 4.32144 4.32956 4.33269 4.35805 4.36053 4.40048 4.41789 4.44181 4.61385 4.62433 4.62929 4.63903 4.64491 4.65908 4.67404 4.68920 4.69846 4.71490 4.72294 4.72907 4.73848 4.74221 4.74849 4.76452 4.77784 4.80086 4.80902 4.82305 4.84113 4.85239 4.86174 4.87748 4.89684 4.91027 4.92290 4.94063 4.97062 4.98489 4.99271 5.02621 5.03393 5.04537 5.05926 5.06893 5.08047 5.09056 5.10322 5.10643 5.12311 5.13641 5.14236 5.16046 5.16260 5.18742 5.19246 5.21105 5.21851 5.22830 5.23795 5.24011 5.25963 5.27832 5.28106 5.29133 5.29946 5.30857 5.31431 5.32885 5.33488 5.34752 5.35007 5.36211 5.37240 5.39551 5.40978 5.41880 5.42405 5.43720 5.44742 5.45204 5.45761 5.46057 5.47330 5.48980 5.49260 5.50782 5.53616 5.54133 5.54740 5.55480 5.56794 5.57713 5.58578 5.59190 5.59825 5.60594 5.61076 5.61971 5.62939 5.64083 5.65568 5.68306 5.70178 5.71384 5.72936 5.73776 5.74616 5.78018 5.78524 5.79668 5.80309 5.85668 5.87933 5.89267 5.91616 5.93207 5.95868 6.11972 6.47054 6.49098 6.53523 6.54575 6.56480 6.60326 6.65101 6.65410 6.65851 6.68504 6.68813 6.71111 6.73755 6.74588 6.75336 6.76210 6.83141 6.87181 6.87768 6.92104 6.93912 6.94764 6.95759 6.98189 6.98374 7.00049 7.01027 7.01751 7.02816 7.04092 7.05299 7.05546 7.07784 7.08755 7.10760 7.12532 7.14232 7.15383 7.17309 7.25318 7.36521 7.37378 7.39861 7.45396 7.47496 7.67926 8.04251 8.10476 14.33853 14.34108 14.35558 14.37231 14.37822 14.38142 14.39001 14.39856 14.40491 14.40712 14.41349 14.41613 14.42328 14.42967 14.43518 14.44500 14.45191 14.45608 14.46563 14.47108 14.47781 14.48342 14.48653 14.49598 14.50950 14.52929 14.58385 14.65041 14.65808 14.65888 14.66043 14.66319 14.66943 14.67568 14.70558 14.82087 14.86854 14.97224 15.03437 15.04059 15.04557 15.07797 15.07950 15.08153 15.09011 16.03568 19.34807 19.36702 19.37288 19.38218 19.39812 19.41484 19.42122 19.43422 19.47152 19.49865 19.51780 19.53482 19.61988 19.62816 19.71934 50.00391 50.00895 50.01136 50.02392 50.04131 50.05032 50.07153 50.08302 50.18230 66.99663 67.07773 67.09225 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 1.099304 -0.419375 -0.466056 -0.336839 0.268901 0.295641 0.341916 0.602131 0.427990 0.439560 0.271396 0.237693 0.314482 0.288688 0.378464 0.380350 0.360520 0.292735 0.510762 0.581572 0.443284 0.262778 -0.961315 -0.724784 -0.688247 -0.623633 -0.613391 -0.749980 -0.681269 -0.831017 -0.702262 -0.00000 1.9443 0.4256 2.9037 3.5203 -60.7739 -84.1417 -86.2486 -9.9156 -2.2765 7.2516 16.2808 -7.0870 -9.1938 -9.9156 -2.2765 7.2516 68.9069 -5.3430 -3.4422 24.8978 13.4596 43.7199 -4.8382 31.8650 25.9742 -19.5666 -1352.7210 -1366.7287 -840.4874 -73.8474 -28.6336 -107.3718 21.3139 -34.2064 24.7033 -456.8527 -448.2359 -370.5024 16.4739 22.3165 -15.9155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0446683 RMSD=9.452e-09 Dipole=-0.2263252,-1.226919,0.6014187 Quadrupole=-11.4864013,5.9049467,5.5814547,-0.5593075,2.4877985,9.5549562 PG=C01[X(B1F3H18O9)] 0 1.5382222686 -0.2987274116 0.6391077955 0 2.3470450669 -1.455322061 0.492415686 0 2.3431097321 0.8494726477 0.7606879855 0 0.7336758069 -0.1573975603 -0.5202424014 0 1.0625281546 -0.9814404871 2.4741663698 0 -2.2196044953 1.5628816741 1.4828397258 0 1.634552727 -2.5067841451 -0.8033651381 0 -2.0582271636 1.7370222027 -0.4575947364 0 -0.0984819722 1.0325005821 2.3396537648 0 -2.5561559645 0.236889775 0.749902996 0 -0.4838186308 2.1576221995 3.3640228212 0 1.5853668385 -3.9433442327 -1.382098192 0 0.2190742766 2.8421519612 1.012517743 0 1.3346827924 2.381930627 0.0775871616 0 -1.8232016355 -1.7387594749 -0.0480725926 0 -1.0177073783 -1.1772145551 1.1497913457 0 -1.1703157545 -0.6712433696 -2.5733555819 0 0.1478691305 0.0543502743 -2.4048008551 0 -0.6293365499 2.476127588 -0.8216143247 0 -1.2418525055 1.3662966386 -1.8919115959 0 -0.5012679504 -2.7096930075 -1.6932508305 0 -1.9475851203 -3.0377732834 -2.1950826652 0 0.63882377 -0.4557396916 1.7886335967 0 -2.7132986086 1.2190136534 0.716459691 0 -0.5790788478 1.8898469827 2.4449801048 0 1.1659579436 -3.0803568886 -1.4367266816 0 0.5525159857 2.9573558769 0.1025807374 0 -1.9250788198 -1.3297646269 0.829803753 0 -0.737320309 0.1819480676 -2.7764806555 0 -1.4830730533 2.1269399167 -1.2556654753 0 -1.4150307347 -2.347710872 -1.7877465515