Gaussian 16 GINC-CIBELES23 LAMSABHI Optimization 9-agua-BF3/ CONF43 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:.5896,-1.2389,1.0796;.2322,-2.5461,.7159;-.476,-.353,.7938;.902,-1.1807,2.46;2.5323,-1.2472,.5385;-1.9153,.7025,.9215;-1.1361,-2.5236,-.9138;-1.2116,2.31,-.0797;1.4359,-.8037,-1.4214;-2.7238,.9446,-.3386;1.8123,-1.1174,-2.915;-.4595,-1.8992,-2.131;1.584,1.9769,1.6643;1.8725,1.0619,.456;.5097,1.7348,3.7592;1.2499,.4877,3.225;-1.3635,1.0156,-2.68;.1595,.7178,-2.7205;.4812,2.4223,.0037;-.3703,2.271,-1.4619;-3.5925,-.1129,-2.4207;-2.3258,-.8816,-1.8793;1.7424,-.7605,.2774;-2.3882,1.4106,.4576;1.0912,-.8139,-2.3528;-1.325,-2.2224,-1.8161;1.6789,1.9984,.6825;1.3296,1.4509,3.3401;-.4895,1.4489,-2.7385;-.3896,2.7141,-.5312;-2.7683,.0159,-1.9383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124583/Gau-24416.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124583/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF43 #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/ CONF43 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 6 16 23 24 26 24 30 23 25 24 31 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4031 1.4149 1.4166 1.4836 1.7893 1.8681 0.9638 0.9697 0.9698 1.5754 1.0211 1.7268 0.9932 0.9817 1.8503 0.9635 1.9057 0.9761 0.9866 1.7747 1.8358 0.9827 0.9636 0.9733 0.9773 1.8769 1.8302 0.9778 1.4405 1.0628 1.5231 1.031 0.9636 1.6743 1.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 3 24 25 27 23 4 29 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 4 6 10 12 13 14 16 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 6 16 24 31 26 28 27 28 31 5 9 14 9 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.8245 110.3064 110.9864 109.7028 105.9108 110.0162 163.8829 118.4794 142.0854 161.3858 161.3808 163.7183 162.6407 161.3446 158.3059 109.1179 112.703 108.8165 113.5419 114.6311 97.6476 102.465 102.011 104.4583 106.9046 100.3196 110.8873 119.8399 121.8273 94.919 103.3102 113.5997 104.6369 103.1535 113.2926 109.6092 116.4454 101.1537 105.8631 105.1274 105.0213 109.6466 109.1733 104.1318 108.7171 93.2281 121.3637 112.826 120.8979 99.7716 106.6989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 23 25 27 29 26 24 23 25 27 29 26 8 9 18 19 20 22 8 9 18 19 20 22 30 25 29 30 30 31 30 25 29 30 30 31 1 7 3 2 1 3 1 7 3 2 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.4205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.039 166.7695 179.1358 174.0527 174.9822 171.3377 173.7381 186.5398 182.1948 187.0666 170.5325 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 3 3 1 1 1 5 5 5 14 14 14 6 6 10 10 31 31 24 24 24 26 26 26 25 25 28 28 27 27 27 27 27 23 23 4 4 31 31 29 29 29 9 9 11 11 12 12 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 17 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 6 16 24 24 25 25 25 25 25 25 25 25 25 30 30 30 30 24 24 31 31 31 25 25 25 26 26 27 27 28 28 23 23 23 27 27 28 28 29 29 31 31 31 29 29 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 30 6 6 6 16 16 16 5 9 14 5 9 14 5 9 14 24 28 8 10 11 12 18 11 12 18 11 12 18 19 20 19 20 6 8 17 21 22 9 11 18 7 22 14 19 15 16 1 5 9 13 19 13 15 18 20 10 21 22 17 20 17 20 17 20 10 17 21 10 17 21 8 20 8 20 8 19 8 19 98.2216 -23.1739 -141.8683 -174.1965 -53.091 63.0361 -69.5176 57.5862 164.7415 171.3354 -61.5608 45.5945 52.8487 179.9524 -72.8923 163.1038 8.7452 -40.1574 67.8089 -140.068 -14.3578 82.5361 -15.6047 110.1055 -153.0006 106.8957 -127.3941 -30.5003 -17.7798 94.9379 -122.2776 -9.5599 -63.6733 42.7511 -40.7199 -170.2675 61.2954 59.1373 175.5725 -53.1595 -72.8638 46.2785 -20.9458 97.4679 -108.7679 5.3887 -9.7721 -132.243 107.4318 59.1844 -61.7689 -27.425 94.4397 64.936 -50.7317 48.4774 178.3635 -65.3501 -103.2134 5.0274 127.3915 -124.3678 -1.9869 106.2538 18.6126 113.4636 -121.1642 -91.4006 3.4503 128.8225 -39.3369 -151.9456 75.3082 -37.3005 9.7094 123.7678 -101.0765 12.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1110.4606837973 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 51 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00040 0.00072 0.00099 0.00149 0.00255 0.00546 0.00654 0.00855 0.00902 0.01068 0.01222 0.01373 0.01452 0.01604 0.01874 0.02222 0.02277 0.02601 0.02887 0.03004 0.03088 0.03379 0.03466 0.03555 0.04000 0.04263 0.04468 0.04560 0.04672 0.05210 0.05464 0.05584 0.05815 0.05842 0.05955 0.06160 0.06429 0.06513 0.06789 0.06966 0.07122 0.07312 0.07388 0.07858 0.08199 0.08396 0.08681 0.08861 0.09188 0.09709 0.10190 0.10659 0.10768 0.11517 0.12141 0.12710 0.12974 0.13903 0.14834 0.15578 0.15995 0.17580 0.18935 0.19132 0.32296 0.35014 0.37065 0.39722 0.40639 0.41647 0.44552 0.45746 0.46028 0.47003 0.48743 0.48836 0.50082 0.50768 0.51343 0.51811 0.53397 0.54156 0.54653 0.54740 0.54766 0.57136 -8.38331722e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.65531 2.67562 2.67057 2.79550 3.54396 3.49159 1.82009 1.83284 1.83390 2.94644 1.93394 3.26132 1.87028 1.85007 3.49560 1.81826 3.62896 1.83934 1.85528 3.40831 3.45902 1.85169 1.81638 1.83865 1.84655 3.55656 3.46552 1.84792 2.75104 1.98493 2.91841 1.93750 1.81838 3.14362 1.88626 1.90368 1.92404 1.94293 1.91428 1.86142 1.91636 3.00670 1.99807 2.51269 2.80864 2.75943 2.77871 2.93740 2.81770 2.77702 1.91880 1.99167 1.86041 1.98962 1.96889 1.72361 1.77412 1.80695 1.85235 1.87102 1.71374 1.93741 2.13955 2.13432 1.62006 1.80662 2.04231 1.85078 1.80131 1.99085 1.89135 2.24402 1.84124 1.85992 1.82977 1.85111 1.94092 1.89662 1.81135 1.89012 1.60290 2.14504 1.90523 2.16762 1.72646 1.86547 3.03510 3.02674 2.92068 3.09030 3.02844 3.09770 2.98750 3.01874 3.23408 3.19375 3.29482 2.95437 1.23344 -0.87534 -2.94960 -2.91224 -0.81582 1.22421 -1.35832 0.90226 2.78553 2.85014 -1.17247 0.71079 0.77724 3.03781 -1.36210 -2.99385 -0.52468 -0.66068 1.25853 -2.44342 -0.20514 1.43905 -0.21132 2.02696 -2.61203 1.89719 -2.14772 -0.50353 -0.28356 1.67823 -2.14318 -0.18139 -1.09060 0.77005 -0.73787 -3.07087 1.00921 0.88675 2.92051 -1.06271 -1.14732 1.01206 -0.15049 1.89750 -2.39656 -0.18284 -0.02259 -2.13015 2.04571 0.86333 -1.25348 0.18332 2.61361 1.15837 -0.89682 0.85376 -3.11237 -1.06126 -1.78298 0.13658 2.23404 -2.12959 -0.06537 1.85419 0.27754 1.89642 -2.14930 -1.69008 -0.07120 2.16626 -0.73224 -2.67073 1.25630 -0.68219 0.19501 2.16478 -1.74737 0.22240 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 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0.00002 -0.00007 0.00007 -0.00001 -0.00005 -0.00003 0.00005 -0.00000 0.00003 -0.00012 -0.00003 0.00008 0.00002 -0.00003 0.00001 -0.00002 0.00008 -0.00001 -0.00003 -0.00006 0.00007 -0.00001 0.00013 -0.00003 -0.00001 0.00004 -0.00006 -0.00027 0.00001 -0.00002 0.00001 0.00009 0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00006 -0.00018 0.00013 -0.00001 -0.00001 -0.00000 0.00002 -0.00007 -0.00004 0.00002 -0.00011 -0.00001 -0.00005 0.00013 0.00004 0.00005 0.00005 -0.00471 -0.00473 -0.00472 0.00021 0.00021 0.00018 -0.00027 -0.00039 -0.00028 -0.00025 -0.00038 -0.00026 -0.00021 -0.00034 -0.00023 0.00393 -0.00031 0.00082 0.00083 0.00018 0.00020 0.00030 0.00017 0.00019 0.00029 0.00011 0.00014 0.00024 -0.00020 -0.00020 -0.00018 -0.00017 0.00021 0.00023 -0.00007 -0.00026 -0.00010 -0.00005 -0.00002 -0.00006 0.00012 0.00026 0.00036 0.00030 -0.00001 -0.00028 0.00060 0.00053 0.00064 -0.00072 -0.00074 0.00022 -0.00014 0.00026 0.00021 -0.00033 -0.00019 -0.00014 -0.00025 -0.00018 -0.00019 -0.00011 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-0.00014 -0.00017 0.00001 -0.00019 -0.00025 -0.00009 -0.00016 -0.00022 -0.00005 0.00002 0.00013 -0.00001 0.00009 0.00008 0.00000 -0.00006 -0.00014 2.65530 2.67568 2.67052 2.79551 3.54359 3.49198 1.82008 1.83286 1.83390 2.94622 1.93399 3.26151 1.87026 1.85008 3.49554 1.81826 3.62940 1.83932 1.85527 3.40854 3.45861 1.85171 1.81638 1.83864 1.84655 3.55634 3.46566 1.84790 2.75090 1.98499 2.91855 1.93746 1.81839 3.14379 1.88624 1.90368 1.92410 1.94293 1.91422 1.86141 1.91636 3.00754 1.99789 2.51363 2.80851 2.75939 2.77884 2.93749 2.81766 2.77708 1.91884 1.99163 1.86055 1.98944 1.96885 1.72373 1.77408 1.80687 1.85247 1.87100 1.71387 1.93742 2.13941 2.13433 1.62009 1.80656 2.04261 1.85061 1.80126 1.99102 1.89128 2.24364 1.84120 1.85988 1.82979 1.85127 1.94104 1.89660 1.81128 1.89016 1.60285 2.14518 1.90506 2.16777 1.72639 1.86542 3.03501 3.02670 2.92047 3.09020 3.02840 3.09760 2.98751 3.01867 3.23412 3.19378 3.29495 2.95458 1.22923 -0.87959 -2.95382 -2.91219 -0.81577 1.22422 -1.35858 0.90174 2.78520 2.84988 -1.17298 0.71048 0.77705 3.03738 -1.36235 -2.99043 -0.52512 -0.65979 1.25951 -2.44289 -0.20470 1.43955 -0.21091 2.02728 -2.61166 1.89754 -2.14746 -0.50320 -0.28400 1.67778 -2.14354 -0.18175 -1.09003 0.77058 -0.73804 -3.07127 1.00893 0.88680 2.92056 -1.06270 -1.14741 1.01221 -0.14984 1.89812 -2.39666 -0.18341 -0.02151 -2.12917 2.04685 0.86212 -1.25483 0.18378 2.61352 1.15882 -0.89659 0.85335 -3.11254 -1.06148 -1.78327 0.13646 2.23373 -2.12972 -0.06553 1.85421 0.27734 1.89617 -2.14939 -1.69024 -0.07142 2.16621 -0.73221 -2.67060 1.25628 -0.68210 0.19509 2.16478 -1.74743 0.22226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001211 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.244650e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 6 16 23 24 26 24 30 23 25 24 31 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4051 1.4159 1.4132 1.4793 1.8754 1.8477 0.9631 0.9699 0.9705 1.5592 1.0234 1.7258 0.9897 0.979 1.8498 0.9622 1.9204 0.9733 0.9818 1.8036 1.8304 0.9799 0.9612 0.973 0.9772 1.8821 1.8339 0.9779 1.4558 1.0504 1.5444 1.0253 0.9622 1.6635 0.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 3 24 25 27 23 4 29 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 4 6 10 12 13 14 16 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 6 16 24 31 26 28 27 28 31 5 9 14 9 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.0728 110.2393 111.3219 109.6801 106.6514 109.7994 172.2712 114.4808 143.9665 160.9235 158.1035 159.2084 168.3006 161.4426 159.1116 109.9394 114.1145 106.5938 113.9966 112.8092 98.7556 101.6499 103.5305 106.1319 107.2014 98.19 111.0052 122.5871 122.2873 92.8223 103.5115 117.0156 106.0417 103.2074 114.0673 108.3666 128.5729 105.4951 106.5657 104.8379 106.0606 111.2065 108.6685 103.7828 108.296 91.8396 122.9016 109.1616 124.1957 98.9191 106.8835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 23 25 27 29 26 24 23 25 27 29 8 9 18 19 20 22 8 9 18 19 20 30 25 29 30 30 31 30 25 29 30 30 1 7 3 2 1 3 1 7 3 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4195 167.3426 177.0609 173.5166 177.4854 171.171 172.961 185.2989 182.9882 188.7791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 3 3 1 1 1 5 5 5 14 14 14 6 6 10 10 31 31 24 24 24 26 26 26 25 25 28 28 27 27 27 27 27 23 23 4 4 31 31 29 29 29 9 9 11 11 12 12 7 7 7 12 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 17 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 6 16 24 24 25 25 25 25 25 25 25 25 25 30 30 30 30 24 24 31 31 31 25 25 25 26 26 27 27 28 28 23 23 23 27 27 28 28 29 29 31 31 31 29 29 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 6 6 6 16 16 16 5 9 14 5 9 14 5 9 14 24 28 8 10 11 12 18 11 12 18 11 12 18 19 20 19 20 6 8 17 21 22 9 11 18 7 22 14 19 15 16 1 5 9 13 19 13 15 18 20 10 21 22 17 20 17 20 17 20 10 17 21 10 17 21 8 20 8 20 8 19 8 70.6708 -50.1533 -168.9994 -166.8589 -46.7429 70.1423 -77.8258 51.6955 159.5988 163.3008 -67.1778 40.7255 44.5325 174.0539 -78.0428 -171.5348 -30.0619 -37.854 72.1086 -139.9977 -11.7539 82.4513 -12.1076 116.1363 -149.6585 108.701 -123.0551 -28.8499 -16.247 96.1557 -122.7953 -10.3926 -62.4865 44.1208 -42.2769 -175.9476 57.8237 50.8072 167.3329 -60.8888 -65.7367 57.9865 -8.6224 108.7189 -137.3128 -10.4762 -1.2944 -122.0485 117.2107 49.4653 -71.8194 10.5037 149.749 66.3699 -51.384 48.9167 -178.3259 -60.8056 -102.1573 7.8253 128.0011 -122.0163 -3.7452 106.2374 15.9017 108.6571 -123.146 -96.8347 -4.0793 124.1176 -41.9541 -153.0216 71.9806 -39.0868 11.1733 124.0328 -100.1172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0350875808 0 0 0 0 0 0 0 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:.5896,-1.2389,1.0796;.2322,-2.5461,.7159;-.476,-.353,.7938;.902,-1.1807,2.46;2.5323,-1.2472,.5386;-1.9153,.7025,.9215;-1.1361,-2.5236,-.9138;-1.2116,2.31,-.0797;1.4359,-.8037,-1.4214;-2.7238,.9446,-.3386;1.8123,-1.1174,-2.9151;-.4595,-1.8992,-2.131;1.584,1.9769,1.6643;1.8725,1.0619,.456;.5097,1.7348,3.7592;1.2499,.4877,3.225;-1.3635,1.0156,-2.68;.1595,.7179,-2.7205;.4812,2.4223,.0037;-.3703,2.271,-1.4619;-3.5925,-.1129,-2.4207;-2.3258,-.8816,-1.8793;1.7424,-.7606,.2774;-2.3882,1.4106,.4576;1.0912,-.8139,-2.3528;-1.325,-2.2224,-1.8161;1.6789,1.9984,.6825;1.3296,1.4509,3.3401;-.4895,1.4489,-2.7385;-.3896,2.7141,-.5311;-2.7683,.0159,-1.9383; 0.000000 1.403076 0.000000 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2858,-1.2925,-.2394;-.6938,-2.523,-.5708;-.5863,-.2509,-.8955;-2.6418,-1.2794,-.6373;-1.8484,-1.5345,1.6875;.2375,1.0402,-1.9779;1.2405,-2.3712,-.8147;.6639,2.4099,-.5906;.4099,-1.1708,1.8493;1.7487,1.2786,-1.9252;1.4607,-1.617,2.9288;2.012,-1.9929,.4471;-2.3167,1.821,.7483;-1.4029,.7841,1.4218;-3.9479,1.743,-1.1679;-3.4311,.391,-.6121;2.9383,.9379,.4531;2.1677,.4196,1.6933;-.3191,2.3288,.7754;1.3541,2.1671,.8458;3.9543,.1041,-1.7323;2.7598,-.7016,-1.0965;-1.1868,-1.0213,1.2115;.8947,1.7534,-1.9859;1.3743,-1.19,2.0708;2.1283,-2.1245,-.5103;-1.5327,1.7515,1.3351;-3.6381,1.3098,-.3678;2.5085,1.2368,1.2782;.5927,2.6833,.3931;3.1147,.2141,-1.2752; 0.5601561 0.4159488 0.3378281 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 8.15604326e-01 -2.28458473e-01 5.41129559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.002475803 -0.000428091 -0.000453468 -0.001096524 0.001656622 -0.000262431 0.001054026 -0.002288287 0.000682395 0.000127694 0.000034543 -0.001503470 0.000247217 0.000572466 -0.000651878 0.000699488 0.001477096 0.000938154 0.000136206 -0.000001710 -0.000553863 0.001824658 -0.001342798 0.000799656 -0.001609527 -0.000661843 -0.001823872 0.000035749 0.002381347 0.001764339 -0.000778215 0.000429246 0.000409029 -0.001308139 -0.000267674 0.000019831 -0.000016960 0.000980737 -0.001549407 -0.002444329 0.002411786 0.000535446 0.001474054 -0.001255233 0.000197230 -0.001903250 0.000010885 0.000572593 0.000470408 -0.000930031 0.000440797 -0.000891599 -0.000861743 -0.000292098 -0.003449547 0.001491789 -0.001939344 0.000676995 0.001168216 0.001735393 0.000779104 -0.000073672 0.000670832 -0.001267074 0.003521310 0.000997563 0.000875284 -0.001572605 0.001185759 -0.003572162 -0.000789888 -0.003583785 0.002449304 -0.000328544 0.001781658 0.001932568 0.000975110 0.001700481 0.001375361 -0.002997953 0.000683072 -0.000629117 0.000451474 -0.000736326 0.000181646 0.001006474 -0.000391065 0.002183733 -0.001092086 0.000830564 -0.000032854 -0.003676941 -0.002203787 0.003676941 0.001463829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99684673600 -1012.99684773303 -0.000000997028 -1012.99684773020 0.000000002824 -1012.99684774631 -0.000000016108 -1012.99684774643 -0.000000000123 -1012.99684774649 -0.000000000056 -1012.99684775 6 1.009875087885e+03 -4.619488728678e+03 1.487819842294e+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) PT43750.400S Wed Mar 13 18:29:09 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 0.923469 -0.378165 -0.443440 -0.395286 0.310066 0.261030 0.286695 0.421168 0.365801 0.347374 0.301093 0.328508 0.414784 0.347771 0.266825 0.293677 0.324185 0.363717 0.537817 0.449427 0.312086 0.400437 -0.827897 -0.543293 -0.718253 -0.572513 -0.736483 -0.582845 -0.610220 -0.679263 -0.768276 -0.00000 -24.65060 -24.64797 -24.64297 -19.18346 -19.16262 -19.15374 -19.14561 -19.14390 -19.14325 -19.14269 -19.14053 -19.13431 -6.86341 -1.20428 -1.16244 -1.15816 -1.09115 -1.05447 -1.04627 -1.03873 -1.03453 -1.03019 -1.02749 -1.02020 -1.01867 -0.59205 -0.58951 -0.58061 -0.57897 -0.56890 -0.56088 -0.55532 -0.55220 -0.55039 -0.54233 -0.52791 -0.50695 -0.50439 -0.46595 -0.45995 -0.44552 -0.43514 -0.43273 -0.42303 -0.41865 -0.41574 -0.41049 -0.40448 -0.39864 -0.38860 -0.38639 -0.37323 -0.37137 -0.35837 -0.35132 -0.34483 -0.34206 -0.34135 -0.33899 -0.33279 -0.33211 -0.02577 0.00251 0.00406 0.02843 0.03664 0.04964 0.06478 0.06832 0.08100 0.08713 0.09513 0.10751 0.11721 0.12020 0.12169 0.12719 0.13670 0.13957 0.14358 0.15252 0.15925 0.16348 0.16808 0.17354 0.17656 0.18273 0.19306 0.19782 0.19953 0.20440 0.20802 0.21499 0.21852 0.21931 0.22403 0.22876 0.23484 0.23597 0.24433 0.24947 0.25386 0.25574 0.25964 0.26670 0.27248 0.27489 0.27929 0.28414 0.28983 0.29764 0.30051 0.30384 0.31123 0.31257 0.32246 0.33400 0.35126 0.35344 0.36313 0.36470 0.37003 0.39739 0.40777 0.41208 0.41527 0.44465 0.44586 0.45664 0.46818 0.47851 0.48617 0.49233 0.49661 0.50930 0.52420 0.52957 0.53532 0.54436 0.54701 0.55521 0.56025 0.56815 0.56858 0.58019 0.59150 0.59696 0.60948 0.61320 0.62531 0.63521 0.64434 0.65336 0.66834 0.68018 0.69403 0.77196 0.91305 0.93058 0.93850 0.95069 0.95415 0.96051 0.96786 0.97331 0.98100 0.98379 0.99315 1.00369 1.01528 1.02236 1.03337 1.03764 1.04733 1.04757 1.05883 1.06094 1.07926 1.07934 1.08443 1.09168 1.10345 1.11987 1.14182 1.16597 1.18435 1.20830 1.22644 1.24403 1.25113 1.26332 1.28569 1.28826 1.29685 1.30385 1.31646 1.32462 1.33561 1.34925 1.35638 1.36792 1.38049 1.38494 1.39604 1.39729 1.41309 1.41746 1.42045 1.43633 1.44132 1.45226 1.45841 1.46686 1.48198 1.48965 1.51875 1.52299 1.52666 1.53532 1.54784 1.56764 1.58163 1.59143 1.60649 1.61850 1.63119 1.65147 1.66130 1.66833 1.68203 1.68968 1.70564 1.71175 1.73054 1.73562 1.75364 1.77347 1.77666 1.80312 1.81714 1.83162 1.86139 1.93081 2.00745 2.01727 2.02346 2.03184 2.09019 2.12467 2.14529 2.17822 2.19204 2.20535 2.21312 2.21878 2.24458 2.25746 2.27683 2.29713 2.32166 2.34080 2.34678 2.36508 2.39319 2.42528 2.44647 2.44950 2.45602 2.50949 2.51612 2.60418 2.63477 2.63995 2.65554 2.67789 2.69730 2.70917 2.71641 2.73136 2.75194 2.78628 2.81891 2.83009 2.85213 2.91881 3.05307 3.05648 3.06578 3.09012 3.09907 3.11033 3.11658 3.12645 3.13467 3.14086 3.14635 3.15345 3.16653 3.16875 3.19496 3.21332 3.22181 3.27668 3.28532 3.29410 3.30041 3.31995 3.32905 3.33760 3.33909 3.35303 3.49762 3.52696 3.65188 3.65951 3.67381 3.70147 3.71049 3.71829 3.74669 3.77878 3.80163 3.81012 3.81395 3.84163 3.85408 3.86026 3.86728 3.87597 3.88044 3.88285 3.89560 3.90307 3.91010 3.92853 3.93038 3.93586 3.96391 3.97365 4.09112 4.23075 4.25043 4.36703 4.65531 4.72176 4.96148 4.97326 4.97538 4.99166 4.99808 5.01548 5.01701 5.12659 5.18916 5.31076 5.35949 5.36688 5.38414 5.40529 5.42463 5.44909 5.47483 5.55717 5.62174 5.62690 5.64757 5.65161 5.65545 5.67195 5.69367 5.71803 5.78683 6.33252 6.34644 6.40192 6.42353 6.45353 6.49639 6.50023 6.65691 6.68980 14.56628 49.86556 49.87719 49.89320 49.89962 49.91266 49.92315 49.92639 49.94965 49.96156 66.82571 66.85222 66.86412 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 0.913440 -0.377252 -0.461267 -0.367602 0.311059 0.278669 0.296103 0.421352 0.368516 0.354558 0.304763 0.320677 0.399263 0.357320 0.278648 0.284080 0.329450 0.368306 0.522418 0.444642 0.315472 0.401703 -0.828671 -0.555972 -0.721920 -0.582353 -0.719966 -0.599576 -0.624731 -0.658784 -0.772349 -0.00000 5.86982468e-01 -1.52376354e-01 4.93655820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4920 -0.3873 1.2547 1.9875 -74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695 5.2131 -12.0501 6.8369 -4.8103 -0.6517 -13.0695 31.1146 -3.9426 20.2136 -17.1063 9.6049 -46.3391 3.0760 -35.7896 11.4210 12.1645 -1856.4836 -1441.9090 -680.3124 -29.8530 -40.1545 -16.9490 -50.5255 31.9642 -54.6884 -581.4312 -376.9583 -344.6780 -109.3069 27.2609 -35.8422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9968477 8.031E-9 1.22E-5 6.647808,-11.4474728,4.7996649,-4.0098436,-1.7494371,7.0516728 C01 [X(B1F3H18O9)] 0.1252529 -0.0849141 -0.7671795 -0.000026000 0.000005160 -0.000027152 0.000007027 0.000004814 0.000002247 0.000007916 -0.000017480 0.000031203 -0.000004014 -0.000004223 0.000010123 -0.000006876 -0.000011710 0.000005933 0.000030866 -0.000006670 -0.000018507 0.000008148 -0.000009958 -0.000009401 -0.000002704 -0.000006008 0.000007084 -0.000008583 0.000005461 -0.000014145 -0.000029800 0.000009250 0.000001110 -0.000007032 -0.000006046 0.000001668 -0.000018618 -0.000006656 0.000023012 0.000002147 -0.000012485 0.000002261 -0.000005991 -0.000005462 0.000015498 -0.000000362 -0.000002907 -0.000003507 0.000008041 0.000009392 -0.000008478 -0.000016248 -0.000015041 0.000018414 -0.000006685 -0.000009757 -0.000004623 0.000005194 -0.000000724 0.000000401 -0.000008014 0.000013414 0.000010803 0.000005165 0.000001049 -0.000005295 0.000003685 0.000017707 -0.000012526 0.000019410 0.000012899 -0.000009913 -0.000005078 -0.000000135 -0.000011564 0.000027709 0.000030147 -0.000003538 -0.000006073 0.000003036 -0.000007897 -0.000012298 0.000013401 -0.000013429 0.000001502 -0.000002062 0.000012465 0.000013881 0.000003418 -0.000000087 0.000009840 -0.000007287 -0.000004428 0.000013844 -0.000004539 0.000012270 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:.6021,-1.245,1.0939;.1838,-2.5219,.6828;-.4621,-.3289,.9126;.9822,-1.2697,2.4548;2.5473,-1.1784,.5466;-1.9839,.7662,.8656;-1.0623,-2.443,-.8222;-1.2374,2.3251,-.132;1.4408,-.8334,-1.432;-2.7703,.9836,-.4297;1.8531,-1.1267,-2.9194;-.4648,-1.8888,-2.1131;1.5391,2.0006,1.6592;1.7661,1.0638,.4615;.8049,1.6576,4.0429;1.1866,.3982,3.223;-1.3574,.9916,-2.7081;.1607,.6834,-2.7375;.4372,2.4718,-.0179;-.3641,2.2939,-1.4865;-3.6084,-.1855,-2.4821;-2.333,-.863,-1.8541;1.7278,-.756,.268;-2.4368,1.4582,.359;1.1203,-.8351,-2.3684;-1.31,-2.1679,-1.7193;1.627,2.0085,.6814;1.3724,1.3471,3.332;-.481,1.4211,-2.7553;-.4138,2.7476,-.5684;-2.7978,.008,-2.0011; Gaussian 16 GINC-CIBELES23 LAMSABHI Optimization 9-agua-BF3/ CONF43 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:.6021,-1.245,1.0939;.1838,-2.5219,.6828;-.4621,-.3289,.9126;.9822,-1.2697,2.4548;2.5473,-1.1784,.5466;-1.9839,.7662,.8656;-1.0623,-2.443,-.8222;-1.2374,2.3251,-.132;1.4408,-.8334,-1.432;-2.7703,.9836,-.4297;1.8531,-1.1267,-2.9194;-.4648,-1.8888,-2.1131;1.5391,2.0006,1.6592;1.7661,1.0638,.4615;.8049,1.6576,4.0429;1.1866,.3982,3.223;-1.3574,.9916,-2.7081;.1607,.6834,-2.7375;.4372,2.4718,-.0179;-.3641,2.2939,-1.4865;-3.6084,-.1855,-2.4821;-2.333,-.863,-1.8541;1.7278,-.756,.268;-2.4368,1.4582,.359;1.1203,-.8351,-2.3684;-1.31,-2.1679,-1.7193;1.627,2.0085,.6814;1.3724,1.3471,3.332;-.481,1.4211,-2.7553;-.4138,2.7476,-.5684;-2.7978,.008,-2.0011; Optimization 9-agua-BF3/ CONF43 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/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 6 16 23 24 26 24 30 23 25 24 31 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4051 1.4159 1.4132 1.4793 1.8754 1.8477 0.9631 0.9699 0.9705 1.5592 1.0234 1.7258 0.9897 0.979 1.8498 0.9622 1.9204 0.9733 0.9818 1.8036 1.8304 0.9799 0.9612 0.973 0.9772 1.8821 1.8339 0.9779 1.4558 1.0504 1.5444 1.0253 0.9622 1.6635 0.9982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 3 24 25 27 23 4 29 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 4 6 10 12 13 14 16 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 6 16 24 31 26 28 27 28 31 5 9 14 9 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.0728 110.2393 111.3219 109.6801 106.6514 109.7994 172.2712 114.4808 143.9665 160.9235 158.1035 159.2084 168.3006 161.4426 159.1116 109.9394 114.1145 106.5938 113.9966 112.8092 98.7556 101.6499 103.5305 106.1319 107.2014 98.19 111.0052 122.5871 122.2873 92.8223 103.5115 117.0156 106.0417 103.2074 114.0673 108.3666 128.5729 105.4951 106.5657 104.8379 106.0606 111.2065 108.6685 103.7828 108.296 91.8396 122.9016 109.1616 124.1957 98.9191 106.8835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 23 25 27 29 26 24 23 25 27 29 26 8 9 18 19 20 22 8 9 18 19 20 22 30 25 29 30 30 31 30 25 29 30 30 31 1 7 3 2 1 3 1 7 3 2 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.8984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4195 167.3426 177.0609 173.5166 177.4854 171.171 172.961 185.2989 182.9882 188.7791 169.2729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 3 3 1 1 1 5 5 5 14 14 14 6 6 10 10 31 31 24 24 24 26 26 26 25 25 28 28 27 27 27 27 27 23 23 4 4 31 31 29 29 29 9 9 11 11 12 12 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 12 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 17 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 6 16 24 24 25 25 25 25 25 25 25 25 25 30 30 30 30 24 24 31 31 31 25 25 25 26 26 27 27 28 28 23 23 23 27 27 28 28 29 29 31 31 31 29 29 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 30 6 6 6 16 16 16 5 9 14 5 9 14 5 9 14 24 28 8 10 11 12 18 11 12 18 11 12 18 19 20 19 20 6 8 17 21 22 9 11 18 7 22 14 19 15 16 1 5 9 13 19 13 15 18 20 10 21 22 17 20 17 20 17 20 10 17 21 10 17 21 8 20 8 20 8 19 8 19 70.6708 -50.1533 -168.9994 -166.8589 -46.7429 70.1423 -77.8258 51.6955 159.5988 163.3008 -67.1778 40.7255 44.5325 174.0539 -78.0428 -171.5348 -30.0619 -37.854 72.1086 -139.9977 -11.7539 82.4513 -12.1076 116.1363 -149.6585 108.701 -123.0551 -28.8499 -16.247 96.1557 -122.7953 -10.3926 -62.4865 44.1208 -42.2769 -175.9476 57.8237 50.8072 167.3329 -60.8888 -65.7367 57.9865 -8.6224 108.7189 -137.3128 -10.4762 -1.2944 -122.0485 117.2107 49.4653 -71.8194 10.5037 149.749 66.3699 -51.384 48.9167 -178.3259 -60.8056 -102.1573 7.8253 128.0011 -122.0163 -3.7452 106.2374 15.9017 108.6571 -123.146 -96.8347 -4.0793 124.1176 -41.9541 -153.0216 71.9806 -39.0868 11.1733 124.0328 -100.1172 12.7423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00023 0.00030 0.00049 0.00062 0.00066 0.00079 0.00128 0.00173 0.00231 0.00252 0.00296 0.00339 0.00370 0.00425 0.00491 0.00539 0.00572 0.00585 0.00768 0.00876 0.00946 0.00981 0.01010 0.01054 0.01092 0.01122 0.01191 0.01304 0.01361 0.01467 0.01571 0.01578 0.01630 0.01690 0.01779 0.01913 0.01992 0.02107 0.02176 0.02293 0.02393 0.02610 0.02727 0.02902 0.03016 0.03153 0.03241 0.03485 0.03891 0.04042 0.04762 0.04958 0.05118 0.05534 0.05798 0.06131 0.06381 0.06575 0.07228 0.08152 0.09492 0.10518 0.10832 0.14062 0.22315 0.23300 0.25093 0.28326 0.31692 0.31998 0.36464 0.38670 0.41425 0.42849 0.43871 0.45630 0.46087 0.46789 0.48289 0.48673 0.49504 0.50418 0.53388 0.53943 0.53966 0.54347 Angle between quadratic step and forces= 80.08 degrees. 1 2 3 0.00143926 0.00005067 0.00000001 0.00006259 0.00000906 0.00000906 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.65531 2.67562 2.67057 2.79550 3.54396 3.49159 1.82009 1.83284 1.83390 2.94644 1.93394 3.26132 1.87028 1.85007 3.49560 1.81826 3.62896 1.83934 1.85528 3.40831 3.45902 1.85169 1.81638 1.83865 1.84655 3.55656 3.46552 1.84792 2.75104 1.98493 2.91841 1.93750 1.81838 3.14362 1.88626 1.90368 1.92404 1.94293 1.91428 1.86142 1.91636 3.00670 1.99807 2.51269 2.80864 2.75943 2.77871 2.93740 2.81770 2.77702 1.91880 1.99167 1.86041 1.98962 1.96889 1.72361 1.77412 1.80695 1.85235 1.87102 1.71374 1.93741 2.13955 2.13432 1.62006 1.80662 2.04231 1.85078 1.80131 1.99085 1.89135 2.24402 1.84124 1.85992 1.82977 1.85111 1.94092 1.89662 1.81135 1.89012 1.60290 2.14504 1.90523 2.16762 1.72646 1.86547 3.03510 3.02674 2.92068 3.09030 3.02844 3.09770 2.98750 3.01874 3.23408 3.19375 3.29482 2.95437 1.23344 -0.87534 -2.94960 -2.91224 -0.81582 1.22421 -1.35832 0.90226 2.78553 2.85014 -1.17247 0.71079 0.77724 3.03781 -1.36210 -2.99385 -0.52468 -0.66068 1.25853 -2.44342 -0.20514 1.43905 -0.21132 2.02696 -2.61203 1.89719 -2.14772 -0.50353 -0.28356 1.67823 -2.14318 -0.18139 -1.09060 0.77005 -0.73787 -3.07087 1.00921 0.88675 2.92051 -1.06271 -1.14732 1.01206 -0.15049 1.89750 -2.39656 -0.18284 -0.02259 -2.13015 2.04571 0.86333 -1.25348 0.18332 2.61361 1.15837 -0.89682 0.85376 -3.11237 -1.06126 -1.78298 0.13658 2.23404 -2.12959 -0.06537 1.85419 0.27754 1.89642 -2.14930 -1.69008 -0.07120 2.16626 -0.73224 -2.67073 1.25630 -0.68219 0.19501 2.16478 -1.74737 0.22240 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00625 -0.00400 -0.00316 -0.00401 0.00205 0.00080 0.00184 -0.00287 -0.00145 0.00207 0.00247 0.00361 -0.00031 0.00044 0.00078 0.00160 -0.00122 -0.00207 -0.00319 -0.00754 -0.00030 -0.00078 0.00101 0.00185 0.00148 0.00088 0.00094 -0.00088 -0.00082 -0.00006 -0.00000 0.00030 -0.00022 -0.00128 -0.00009 -0.00060 -0.00166 -0.00079 -0.00023 -0.00067 -0.00011 -0.00041 -0.00098 -0.00047 -0.00103 2.65519 2.67568 2.67057 2.79562 3.53868 3.49288 1.82010 1.83297 1.83388 2.94605 1.93399 3.26145 1.87023 1.84995 3.49712 1.81825 3.62972 1.83930 1.85532 3.40857 3.45815 1.85172 1.81640 1.83864 1.84664 3.55482 3.46525 1.84790 2.75063 1.98502 2.91883 1.93740 1.81838 3.14394 1.88617 1.90369 1.92422 1.94290 1.91408 1.86167 1.91615 3.01163 1.99685 2.51954 2.80535 2.76034 2.77871 2.93797 2.81904 2.77869 1.91842 1.99273 1.86072 1.98908 1.96879 1.72335 1.77339 1.80710 1.85371 1.87108 1.71284 1.93769 2.13824 2.13563 1.62018 1.80661 2.04368 1.85046 1.80110 1.99163 1.89148 2.24124 1.84062 1.85957 1.82975 1.85123 1.94130 1.89640 1.81101 1.89021 1.60241 2.14646 1.90484 2.16665 1.72666 1.86545 3.03435 3.02673 2.91982 3.08991 3.02795 3.09760 2.98751 3.01900 3.23397 3.19359 3.29541 2.95421 1.20771 -0.90117 -2.97522 -2.91229 -0.81588 1.22423 -1.35933 0.90105 2.78468 2.84898 -1.17382 0.70980 0.77628 3.03667 -1.36290 -2.97349 -0.52215 -0.65551 1.26496 -2.44044 -0.20429 1.43979 -0.20839 2.02776 -2.61135 1.89958 -2.14745 -0.50338 -0.28629 1.67525 -2.14609 -0.18455 -1.08406 0.77630 -0.74188 -3.07403 1.00520 0.88880 2.92131 -1.06087 -1.15020 1.01060 -0.14842 1.89997 -2.39295 -0.18315 -0.02215 -2.12937 2.04731 0.86211 -1.25555 0.18014 2.60607 1.15808 -0.89760 0.85476 -3.11053 -1.05978 -1.78210 0.13752 2.23316 -2.13041 -0.06543 1.85419 0.27783 1.89620 -2.15058 -1.69017 -0.07180 2.16460 -0.73303 -2.67096 1.25563 -0.68230 0.19460 2.16380 -1.74784 0.22136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.007495 0.001476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.931085e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1108.8318839383 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) -0.0349331866 0.000000 1.405131 0.000000 1.415879 2.297677 0.000000 1.413207 2.312022 2.312913 0.000000 2.021837 2.722058 3.148368 2.469679 0.000000 3.283924 3.942534 1.875382 3.932913 4.941104 0.000000 2.806574 1.955509 2.799880 4.036760 4.062242 3.741245 0.000000 4.199122 5.116392 2.955677 4.953883 5.201881 1.995625 4.821035 0.000000 2.693134 2.983857 3.061470 3.938008 2.293053 4.423297 3.037773 4.340420 0.000000 4.319828 4.717279 2.975220 5.242008 5.822699 1.530845 3.848771 2.058592 4.694560 0.000000 4.205491 4.208301 4.547682 5.446255 3.535204 5.712428 3.825077 5.407082 1.571164 5.659324 0.000000 3.440552 2.939117 3.404134 4.831420 4.080535 4.269562 1.526618 4.720089 2.282285 4.049690 2.569807 0.000000 3.425144 4.821124 3.160509 3.411434 3.515774 3.816393 5.715818 3.320091 4.194867 4.895767 5.553600 5.776972 0.000000 2.661855 3.925546 2.666085 3.167470 2.375926 3.783391 4.684621 3.311286 2.700123 4.623788 4.029462 4.508147 1.537404 0.000000 4.142793 5.398510 3.917936 3.335002 4.827334 4.320557 6.631033 4.695386 6.048457 5.765453 7.571326 7.217006 2.517672 3.755365 0.000000 2.752289 3.998186 2.930044 1.847671 3.391265 3.967985 5.430860 4.565651 4.821897 5.416838 6.363911 6.035869 2.266557 2.899072 1.550431 0.000000 4.826761 5.120410 3.956621 6.102715 5.527094 3.635185 3.929458 2.903295 3.576182 2.680924 3.852207 3.073748 5.336813 4.450654 7.120085 6.480954 0.000000 4.312017 4.687574 3.838734 5.608006 4.466262 4.193815 3.865093 3.382108 2.375671 3.742521 2.484751 2.719872 4.792300 3.599424 6.880258 6.054896 1.549346 0.000000 3.883026 5.048968 3.085152 4.517720 4.253867 3.090426 5.201036 1.684875 3.732485 3.559739 4.834574 4.921226 2.061291 1.994600 4.157886 3.919776 3.556531 3.266670 0.000000 4.485077 5.310171 3.555871 5.481388 4.966541 3.238795 4.833951 1.611987 3.611158 2.936535 4.320818 4.230573 3.688354 3.137808 5.687370 5.308304 2.043240 2.105669 1.682456 0.000000 5.624799 5.464063 4.630692 6.828005 6.931885 3.840766 3.786069 4.177011 5.197753 2.506266 5.559304 3.594452 6.958881 6.253867 8.090079 7.475360 2.550230 3.876391 5.431381 4.202835 0.000000 4.177455 3.939764 3.382294 5.451806 5.447898 3.189482 2.275028 3.785533 3.797405 2.372795 4.327628 2.146999 5.961278 5.086981 7.139630 6.305191 2.262956 3.064400 4.708134 3.738689 1.574851 0.000000 1.479317 2.382096 2.322382 2.366814 0.963149 4.055879 3.437906 4.294850 1.725818 4.872911 3.211403 3.429316 3.093498 1.830434 4.574554 3.218228 4.629249 3.682515 3.487973 4.093410 6.030191 4.583069 0.000000 4.133093 4.776366 2.720220 4.850097 5.641659 0.969897 4.301642 1.559191 4.847142 0.979014 5.986105 4.604648 4.218147 4.222642 4.911200 4.738738 3.284809 4.115282 3.070670 2.898345 3.485087 3.208835 4.717483 0.000000 3.524753 3.609979 3.677626 4.844690 3.263596 4.760060 3.120837 4.532929 0.989710 4.711942 0.962183 1.920363 4.943507 3.468620 6.886033 5.726188 3.096988 1.833876 4.114280 3.573744 4.774449 3.491460 2.706646 5.034947 0.000000 3.524449 2.850741 3.320785 4.846015 4.581667 3.967927 0.970460 4.765720 3.070845 3.705052 3.539798 0.973337 6.075198 4.966106 7.232551 6.102825 3.310995 3.365992 5.241577 4.566878 3.129625 1.663533 3.894983 4.328693 2.846720 0.000000 3.435951 4.754690 3.143398 3.782462 3.319874 3.822981 5.413773 2.994459 3.546484 4.649792 4.779791 5.231978 0.981771 0.979870 3.478291 3.040807 4.629206 3.949019 1.455789 2.957332 6.498477 5.509597 2.797013 4.113526 4.200483 5.641920 0.000000 3.510162 4.837327 3.468091 2.787308 3.939164 4.205346 6.127782 4.445997 5.239707 5.607493 6.740219 6.595056 1.803599 2.911133 0.961186 0.972973 6.637842 6.224721 3.655271 5.208627 7.807690 6.746077 3.733205 4.833334 6.108962 6.713073 2.743658 0.000000 4.805984 5.273499 4.063992 6.043694 5.179786 3.974671 4.359634 2.875939 3.244558 3.292471 3.459245 3.371726 4.889195 3.940162 6.922758 6.290242 0.977151 0.977880 3.072501 1.544354 3.526561 3.075640 4.331132 3.677659 2.793635 3.826451 4.074216 6.363561 0.000000 4.442534 5.448851 3.414714 5.217958 5.042290 2.906419 5.237099 1.023396 4.124145 2.946805 5.067138 4.887199 3.055201 2.940737 4.892634 4.738763 2.924384 3.048854 1.050380 1.025282 4.740277 4.286338 4.190562 2.571990 4.292879 5.127324 2.504620 4.512763 2.558546 0.000000 4.765277 4.742701 3.749415 5.981246 6.038842 3.074886 3.226310 3.361126 4.358558 1.849789 4.874631 3.008893 6.014705 5.292270 7.227034 6.581701 1.882052 3.122676 4.524172 3.378281 0.962246 0.998168 5.119856 2.793425 4.024527 2.650927 5.547611 6.901063 2.816612 3.903974 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2858,-1.2925,-.2394;-.6938,-2.523,-.5708;-.5863,-.2509,-.8955;-2.6418,-1.2794,-.6373;-1.8484,-1.5345,1.6875;.2375,1.0402,-1.9779;1.2405,-2.3712,-.8147;.6639,2.4099,-.5906;.4099,-1.1708,1.8493;1.7487,1.2786,-1.9252;1.4607,-1.617,2.9288;2.012,-1.9929,.4471;-2.3167,1.821,.7483;-1.4029,.7841,1.4218;-3.9479,1.743,-1.1679;-3.4311,.391,-.6121;2.9383,.9379,.4531;2.1677,.4196,1.6933;-.3191,2.3288,.7754;1.3541,2.1671,.8458;3.9543,.1041,-1.7323;2.7598,-.7016,-1.0965;-1.1868,-1.0213,1.2115;.8947,1.7534,-1.9859;1.3743,-1.19,2.0708;2.1283,-2.1245,-.5103;-1.5327,1.7515,1.3351;-3.6381,1.3098,-.3678;2.5085,1.2368,1.2782;.5927,2.6833,.3931;3.1147,.2141,-1.2752; 0.5601561 0.4159488 0.3378281 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99684774648 -1012.99684775 1 1.009875083976e+03 -4.619488721481e+03 1.487819839007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.06% 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= 4.46D+01 9.89D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.86D+00 2.09D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.86D-02 1.48D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-04 1.23D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.88D-07 4.06D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-10 8.59D-07. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-13 3.71D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 543 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.314 -1.116 91.121 -0.507 -2.098 88.683 113.771 0.373 109.023 -0.682 -2.905 108.798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9499.800S Wed Mar 13 18:49:06 2024 -24.65060 -24.64797 -24.64297 -19.18346 -19.16262 -19.15374 -19.14561 -19.14390 -19.14325 -19.14269 -19.14053 -19.13431 -6.86341 -1.20428 -1.16244 -1.15816 -1.09115 -1.05447 -1.04627 -1.03873 -1.03453 -1.03019 -1.02749 -1.02020 -1.01867 -0.59205 -0.58951 -0.58061 -0.57897 -0.56890 -0.56088 -0.55532 -0.55220 -0.55039 -0.54233 -0.52791 -0.50695 -0.50439 -0.46595 -0.45995 -0.44552 -0.43514 -0.43273 -0.42303 -0.41865 -0.41574 -0.41049 -0.40448 -0.39864 -0.38860 -0.38639 -0.37323 -0.37137 -0.35837 -0.35132 -0.34483 -0.34206 -0.34135 -0.33899 -0.33279 -0.33211 -0.02577 0.00251 0.00406 0.02843 0.03664 0.04964 0.06478 0.06832 0.08100 0.08713 0.09513 0.10751 0.11721 0.12020 0.12169 0.12719 0.13670 0.13957 0.14358 0.15252 0.15925 0.16348 0.16808 0.17354 0.17656 0.18273 0.19306 0.19782 0.19953 0.20440 0.20802 0.21499 0.21852 0.21931 0.22403 0.22876 0.23484 0.23597 0.24433 0.24947 0.25386 0.25574 0.25964 0.26670 0.27248 0.27489 0.27929 0.28414 0.28983 0.29764 0.30051 0.30384 0.31123 0.31257 0.32246 0.33400 0.35126 0.35344 0.36313 0.36470 0.37003 0.39739 0.40777 0.41208 0.41527 0.44465 0.44586 0.45664 0.46818 0.47851 0.48617 0.49233 0.49661 0.50930 0.52420 0.52957 0.53532 0.54436 0.54701 0.55521 0.56025 0.56815 0.56858 0.58019 0.59150 0.59696 0.60948 0.61320 0.62531 0.63521 0.64434 0.65336 0.66834 0.68018 0.69403 0.77196 0.91305 0.93058 0.93850 0.95069 0.95415 0.96051 0.96786 0.97331 0.98100 0.98379 0.99315 1.00369 1.01528 1.02236 1.03337 1.03764 1.04733 1.04757 1.05883 1.06094 1.07926 1.07934 1.08443 1.09168 1.10345 1.11987 1.14182 1.16597 1.18435 1.20830 1.22644 1.24403 1.25113 1.26332 1.28569 1.28826 1.29685 1.30385 1.31646 1.32462 1.33561 1.34925 1.35638 1.36792 1.38049 1.38494 1.39604 1.39729 1.41309 1.41746 1.42045 1.43633 1.44132 1.45226 1.45841 1.46686 1.48198 1.48965 1.51875 1.52299 1.52666 1.53532 1.54784 1.56764 1.58163 1.59143 1.60649 1.61850 1.63119 1.65147 1.66130 1.66833 1.68203 1.68968 1.70564 1.71175 1.73054 1.73562 1.75364 1.77347 1.77666 1.80312 1.81714 1.83162 1.86139 1.93081 2.00745 2.01727 2.02346 2.03184 2.09019 2.12467 2.14529 2.17822 2.19204 2.20535 2.21312 2.21878 2.24458 2.25746 2.27683 2.29713 2.32166 2.34080 2.34678 2.36508 2.39319 2.42528 2.44647 2.44950 2.45602 2.50949 2.51612 2.60418 2.63477 2.63995 2.65554 2.67789 2.69730 2.70917 2.71641 2.73136 2.75194 2.78628 2.81891 2.83009 2.85213 2.91881 3.05307 3.05648 3.06578 3.09012 3.09907 3.11033 3.11658 3.12645 3.13467 3.14086 3.14635 3.15345 3.16653 3.16875 3.19496 3.21332 3.22181 3.27668 3.28532 3.29410 3.30041 3.31995 3.32905 3.33760 3.33909 3.35303 3.49762 3.52696 3.65188 3.65951 3.67381 3.70147 3.71049 3.71829 3.74669 3.77878 3.80163 3.81012 3.81395 3.84163 3.85408 3.86026 3.86728 3.87597 3.88044 3.88285 3.89560 3.90307 3.91010 3.92853 3.93038 3.93586 3.96391 3.97365 4.09112 4.23075 4.25043 4.36703 4.65531 4.72176 4.96148 4.97326 4.97538 4.99166 4.99808 5.01548 5.01701 5.12659 5.18916 5.31076 5.35949 5.36688 5.38414 5.40529 5.42463 5.44909 5.47483 5.55717 5.62174 5.62690 5.64757 5.65161 5.65545 5.67195 5.69367 5.71803 5.78683 6.33252 6.34644 6.40192 6.42353 6.45353 6.49639 6.50023 6.65691 6.68980 14.56628 49.86556 49.87719 49.89320 49.89962 49.91266 49.92315 49.92639 49.94965 49.96156 66.82571 66.85222 66.86412 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 0.913440 -0.377251 -0.461267 -0.367602 0.311059 0.278669 0.296103 0.421352 0.368516 0.354558 0.304763 0.320677 0.399263 0.357320 0.278648 0.284080 0.329450 0.368306 0.522418 0.444642 0.315472 0.401703 -0.828670 -0.555972 -0.721920 -0.582353 -0.719966 -0.599576 -0.624731 -0.658784 -0.772349 -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 0.913440 -0.377251 -0.461267 -0.367602 -0.517611 0.077255 -0.048641 0.034427 0.036617 -0.036848 0.073025 0.729629 -0.055174 -0.00000 5.86982648e-01 -1.52376391e-01 4.93656227e-01 9.93143529e+01 -1.11642398e+00 9.11205002e+01 -5.07460018e-01 -2.09827865e+00 8.86830416e+01 -1.4023 0.0010 0.0011 0.0012 4.0428 5.0437 31.1812 42.3544 56.0600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1711 42.3538 56.0584 59.5046 67.6760 78.0027 91.9321 95.5773 109.9288 116.9997 131.8824 161.4881 165.4045 173.4813 178.6244 181.3042 188.7109 207.0880 222.4456 232.1600 241.4737 293.5463 313.3313 319.6053 334.6726 348.6437 350.2298 362.2522 387.8725 399.9429 419.6655 431.9501 460.8246 489.5847 506.4995 509.5657 529.1820 556.1810 563.1769 569.2130 605.8481 641.9089 662.3515 699.7804 729.6294 745.6972 747.3953 793.5872 834.5994 850.6452 881.2788 917.1252 961.6552 999.3992 1005.4116 1039.6445 1064.7186 1096.3540 1175.5819 1413.9299 1638.1501 1649.8773 1668.4458 1695.6128 1707.1958 1728.8282 1738.5581 1801.4715 1844.1208 2290.4558 2660.1494 2875.9659 3176.1388 3328.3847 3512.1727 3538.0916 3553.7366 3570.3862 3607.9900 3664.2242 3672.7602 3743.6991 3754.5560 3851.8453 3874.1796 3876.1231 3894.8930 5.1094 9.8534 7.3456 6.2801 7.1389 7.6392 6.4162 6.9440 7.3856 6.4854 6.2108 5.4063 3.0957 4.8563 4.3612 1.6703 5.3426 6.3534 5.5442 5.2070 5.7172 1.6516 2.3134 5.5895 3.4724 1.4865 2.5929 5.4537 1.2520 3.6078 1.3650 1.0618 1.3127 2.5516 3.8464 4.6631 1.1056 1.2337 1.0787 1.3705 1.0542 1.0766 1.0681 1.0364 1.1063 1.1179 4.8899 1.1144 1.1866 1.0841 1.0637 1.0826 1.9937 7.0341 1.0895 1.1094 7.0561 1.0484 1.8481 1.0954 1.0788 1.0752 1.0709 1.0744 1.0722 1.0680 1.0682 1.0366 1.0404 1.1194 1.1090 1.0351 1.0679 1.0662 1.0656 1.0641 1.0586 1.0569 1.0742 1.0560 1.0575 1.0724 1.0670 1.0653 1.0660 1.0669 1.0716 0.0029 0.0104 0.0136 0.0131 0.0193 0.0274 0.0319 0.0374 0.0526 0.0523 0.0636 0.0831 0.0499 0.0861 0.0820 0.0323 0.1121 0.1605 0.1616 0.1654 0.1964 0.0839 0.1338 0.3364 0.2291 0.1065 0.1874 0.4217 0.1110 0.3400 0.1416 0.1167 0.1642 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF43 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 1108.8318839383 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) -0.0349331866 0.000000 1.405131 0.000000 1.415879 2.297677 0.000000 1.413207 2.312022 2.312913 0.000000 2.021837 2.722058 3.148368 2.469679 0.000000 3.283924 3.942534 1.875382 3.932913 4.941104 0.000000 2.806574 1.955509 2.799880 4.036760 4.062242 3.741245 0.000000 4.199122 5.116392 2.955677 4.953883 5.201881 1.995625 4.821035 0.000000 2.693134 2.983857 3.061470 3.938008 2.293053 4.423297 3.037773 4.340420 0.000000 4.319828 4.717279 2.975220 5.242008 5.822699 1.530845 3.848771 2.058592 4.694560 0.000000 4.205491 4.208301 4.547682 5.446255 3.535204 5.712428 3.825077 5.407082 1.571164 5.659324 0.000000 3.440552 2.939117 3.404134 4.831420 4.080535 4.269562 1.526618 4.720089 2.282285 4.049690 2.569807 0.000000 3.425144 4.821124 3.160509 3.411434 3.515774 3.816393 5.715818 3.320091 4.194867 4.895767 5.553600 5.776972 0.000000 2.661855 3.925546 2.666085 3.167470 2.375926 3.783391 4.684621 3.311286 2.700123 4.623788 4.029462 4.508147 1.537404 0.000000 4.142793 5.398510 3.917936 3.335002 4.827334 4.320557 6.631033 4.695386 6.048457 5.765453 7.571326 7.217006 2.517672 3.755365 0.000000 2.752289 3.998186 2.930044 1.847671 3.391265 3.967985 5.430860 4.565651 4.821897 5.416838 6.363911 6.035869 2.266557 2.899072 1.550431 0.000000 4.826761 5.120410 3.956621 6.102715 5.527094 3.635185 3.929458 2.903295 3.576182 2.680924 3.852207 3.073748 5.336813 4.450654 7.120085 6.480954 0.000000 4.312017 4.687574 3.838734 5.608006 4.466262 4.193815 3.865093 3.382108 2.375671 3.742521 2.484751 2.719872 4.792300 3.599424 6.880258 6.054896 1.549346 0.000000 3.883026 5.048968 3.085152 4.517720 4.253867 3.090426 5.201036 1.684875 3.732485 3.559739 4.834574 4.921226 2.061291 1.994600 4.157886 3.919776 3.556531 3.266670 0.000000 4.485077 5.310171 3.555871 5.481388 4.966541 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3.371726 4.889195 3.940162 6.922758 6.290242 0.977151 0.977880 3.072501 1.544354 3.526561 3.075640 4.331132 3.677659 2.793635 3.826451 4.074216 6.363561 0.000000 4.442534 5.448851 3.414714 5.217958 5.042290 2.906419 5.237099 1.023396 4.124145 2.946805 5.067138 4.887199 3.055201 2.940737 4.892634 4.738763 2.924384 3.048854 1.050380 1.025282 4.740277 4.286338 4.190562 2.571990 4.292879 5.127324 2.504620 4.512763 2.558546 0.000000 4.765277 4.742701 3.749415 5.981246 6.038842 3.074886 3.226310 3.361126 4.358558 1.849789 4.874631 3.008893 6.014705 5.292270 7.227034 6.581701 1.882052 3.122676 4.524172 3.378281 0.962246 0.998168 5.119856 2.793425 4.024527 2.650927 5.547611 6.901063 2.816612 3.903974 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2858,-1.2925,-.2394;-.6938,-2.523,-.5708;-.5863,-.2509,-.8955;-2.6418,-1.2794,-.6373;-1.8484,-1.5345,1.6875;.2375,1.0402,-1.9779;1.2405,-2.3712,-.8147;.6639,2.4099,-.5906;.4099,-1.1708,1.8493;1.7487,1.2786,-1.9252;1.4607,-1.617,2.9288;2.012,-1.9929,.4471;-2.3167,1.821,.7483;-1.4029,.7841,1.4218;-3.9479,1.743,-1.1679;-3.4311,.391,-.6121;2.9383,.9379,.4531;2.1677,.4196,1.6933;-.3191,2.3288,.7754;1.3541,2.1671,.8458;3.9543,.1041,-1.7323;2.7598,-.7016,-1.0965;-1.1868,-1.0213,1.2115;.8947,1.7534,-1.9859;1.3743,-1.19,2.0708;2.1283,-2.1245,-.5103;-1.5327,1.7515,1.3351;-3.6381,1.3098,-.3678;2.5085,1.2368,1.2782;.5927,2.6833,.3931;3.1147,.2141,-1.2752; 0.5601561 0.4159488 0.3378281 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99684774649 -1012.99684775 1 1.009875089415e+03 -4.619488725135e+03 1.487819837222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.913440 -0.377252 -0.461267 -0.367602 0.311060 0.278668 0.296103 0.421352 0.368516 0.354558 0.304763 0.320677 0.399263 0.357320 0.278648 0.284080 0.329450 0.368306 0.522418 0.444642 0.315472 0.401703 -0.828671 -0.555972 -0.721920 -0.582353 -0.719965 -0.599576 -0.624731 -0.658784 -0.772349 -0.00000 1.4920 -0.3873 1.2547 1.9875 -74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695 5.2131 -12.0501 6.8369 -4.8103 -0.6517 -13.0695 31.1146 -3.9426 20.2136 -17.1063 9.6049 -46.3391 3.0760 -35.7896 11.4210 12.1645 -1856.4834 -1441.9090 -680.3124 -29.8530 -40.1545 -16.9490 -50.5255 31.9642 -54.6884 -581.4311 -376.9582 -344.6780 -109.3069 27.2609 -35.8422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9968477 RMSD=3.006e-09 Dipole=0.1252528,-0.0849141,-0.7671795 Quadrupole=6.6478097,-11.4474756,4.7996659,-4.0098438,-1.7494362,7.0516735 PG=C01 [X(B1F3H18O9)] 0 0.6020708161 -1.2450151449 1.0939049092 0 0.1837640486 -2.521894625 0.6828202919 0 -0.4621263258 -0.3288710477 0.912585812 0 0.982164391 -1.2696802168 2.454813944 0 2.547271484 -1.1784420765 0.5465607501 0 -1.9838519689 0.7662084056 0.865566352 0 -1.0623214336 -2.4430227723 -0.8221931688 0 -1.2374423181 2.3251360172 -0.1319986247 0 1.440756617 -0.8334252895 -1.4319947988 0 -2.770258764 0.9836313124 -0.4297238375 0 1.8531484281 -1.1266667368 -2.9194423549 0 -0.4647773308 -1.8888354125 -2.1130765777 0 1.5391107466 2.0005966825 1.6592116799 0 1.766113867 1.0637860977 0.4615193723 0 0.8049184087 1.6575724114 4.0428996725 0 1.1866267151 0.3982374139 3.2230152427 0 -1.3574112227 0.9916228363 -2.7081337839 0 0.1606894208 0.6834354354 -2.7375119399 0 0.4371533994 2.4717925995 -0.0178651668 0 -0.3640927939 2.2938749805 -1.4865410511 0 -3.608416556 -0.1854655137 -2.4820578164 0 -2.3330021171 -0.863039915 -1.8540728811 0 1.7277542241 -0.7559881064 0.2680302109 0 -2.4368139917 1.4582263546 0.3589727908 0 1.1202584193 -0.8351372883 -2.3683723396 0 -1.3100131288 -2.1679013836 -1.7192711204 0 1.6269722893 2.008472626 0.6814117154 0 1.3723999728 1.3470761256 3.3319602568 0 -0.4809821733 1.4211282784 -2.755271866 0 -0.413790565 2.7475678191 -0.5684473927 0 -2.7977795582 0.0080021329 -2.0010642802 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:.6021,-1.245,1.0939;.1838,-2.5219,.6828;-.4621,-.3289,.9126;.9822,-1.2697,2.4548;2.5473,-1.1784,.5466;-1.9839,.7662,.8656;-1.0623,-2.443,-.8222;-1.2374,2.3251,-.132;1.4408,-.8334,-1.432;-2.7703,.9836,-.4297;1.8531,-1.1267,-2.9194;-.4648,-1.8888,-2.1131;1.5391,2.0006,1.6592;1.7661,1.0638,.4615;.8049,1.6576,4.0429;1.1866,.3982,3.223;-1.3574,.9916,-2.7081;.1607,.6834,-2.7375;.4372,2.4718,-.0179;-.3641,2.2939,-1.4865;-3.6084,-.1855,-2.4821;-2.333,-.863,-1.8541;1.7278,-.756,.268;-2.4368,1.4582,.359;1.1203,-.8351,-2.3684;-1.31,-2.1679,-1.7193;1.627,2.0085,.6814;1.3724,1.3471,3.332;-.481,1.4211,-2.7553;-.4138,2.7476,-.5684;-2.7978,.008,-2.0011; 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/ CONF43 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 1108.8318839383 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) -0.0349331866 0.000000 1.405131 0.000000 1.415879 2.297677 0.000000 1.413207 2.312022 2.312913 0.000000 2.021837 2.722058 3.148368 2.469679 0.000000 3.283924 3.942534 1.875382 3.932913 4.941104 0.000000 2.806574 1.955509 2.799880 4.036760 4.062242 3.741245 0.000000 4.199122 5.116392 2.955677 4.953883 5.201881 1.995625 4.821035 0.000000 2.693134 2.983857 3.061470 3.938008 2.293053 4.423297 3.037773 4.340420 0.000000 4.319828 4.717279 2.975220 5.242008 5.822699 1.530845 3.848771 2.058592 4.694560 0.000000 4.205491 4.208301 4.547682 5.446255 3.535204 5.712428 3.825077 5.407082 1.571164 5.659324 0.000000 3.440552 2.939117 3.404134 4.831420 4.080535 4.269562 1.526618 4.720089 2.282285 4.049690 2.569807 0.000000 3.425144 4.821124 3.160509 3.411434 3.515774 3.816393 5.715818 3.320091 4.194867 4.895767 5.553600 5.776972 0.000000 2.661855 3.925546 2.666085 3.167470 2.375926 3.783391 4.684621 3.311286 2.700123 4.623788 4.029462 4.508147 1.537404 0.000000 4.142793 5.398510 3.917936 3.335002 4.827334 4.320557 6.631033 4.695386 6.048457 5.765453 7.571326 7.217006 2.517672 3.755365 0.000000 2.752289 3.998186 2.930044 1.847671 3.391265 3.967985 5.430860 4.565651 4.821897 5.416838 6.363911 6.035869 2.266557 2.899072 1.550431 0.000000 4.826761 5.120410 3.956621 6.102715 5.527094 3.635185 3.929458 2.903295 3.576182 2.680924 3.852207 3.073748 5.336813 4.450654 7.120085 6.480954 0.000000 4.312017 4.687574 3.838734 5.608006 4.466262 4.193815 3.865093 3.382108 2.375671 3.742521 2.484751 2.719872 4.792300 3.599424 6.880258 6.054896 1.549346 0.000000 3.883026 5.048968 3.085152 4.517720 4.253867 3.090426 5.201036 1.684875 3.732485 3.559739 4.834574 4.921226 2.061291 1.994600 4.157886 3.919776 3.556531 3.266670 0.000000 4.485077 5.310171 3.555871 5.481388 4.966541 3.238795 4.833951 1.611987 3.611158 2.936535 4.320818 4.230573 3.688354 3.137808 5.687370 5.308304 2.043240 2.105669 1.682456 0.000000 5.624799 5.464063 4.630692 6.828005 6.931885 3.840766 3.786069 4.177011 5.197753 2.506266 5.559304 3.594452 6.958881 6.253867 8.090079 7.475360 2.550230 3.876391 5.431381 4.202835 0.000000 4.177455 3.939764 3.382294 5.451806 5.447898 3.189482 2.275028 3.785533 3.797405 2.372795 4.327628 2.146999 5.961278 5.086981 7.139630 6.305191 2.262956 3.064400 4.708134 3.738689 1.574851 0.000000 1.479317 2.382096 2.322382 2.366814 0.963149 4.055879 3.437906 4.294850 1.725818 4.872911 3.211403 3.429316 3.093498 1.830434 4.574554 3.218228 4.629249 3.682515 3.487973 4.093410 6.030191 4.583069 0.000000 4.133093 4.776366 2.720220 4.850097 5.641659 0.969897 4.301642 1.559191 4.847142 0.979014 5.986105 4.604648 4.218147 4.222642 4.911200 4.738738 3.284809 4.115282 3.070670 2.898345 3.485087 3.208835 4.717483 0.000000 3.524753 3.609979 3.677626 4.844690 3.263596 4.760060 3.120837 4.532929 0.989710 4.711942 0.962183 1.920363 4.943507 3.468620 6.886033 5.726188 3.096988 1.833876 4.114280 3.573744 4.774449 3.491460 2.706646 5.034947 0.000000 3.524449 2.850741 3.320785 4.846015 4.581667 3.967927 0.970460 4.765720 3.070845 3.705052 3.539798 0.973337 6.075198 4.966106 7.232551 6.102825 3.310995 3.365992 5.241577 4.566878 3.129625 1.663533 3.894983 4.328693 2.846720 0.000000 3.435951 4.754690 3.143398 3.782462 3.319874 3.822981 5.413773 2.994459 3.546484 4.649792 4.779791 5.231978 0.981771 0.979870 3.478291 3.040807 4.629206 3.949019 1.455789 2.957332 6.498477 5.509597 2.797013 4.113526 4.200483 5.641920 0.000000 3.510162 4.837327 3.468091 2.787308 3.939164 4.205346 6.127782 4.445997 5.239707 5.607493 6.740219 6.595056 1.803599 2.911133 0.961186 0.972973 6.637842 6.224721 3.655271 5.208627 7.807690 6.746077 3.733205 4.833334 6.108962 6.713073 2.743658 0.000000 4.805984 5.273499 4.063992 6.043694 5.179786 3.974671 4.359634 2.875939 3.244558 3.292471 3.459245 3.371726 4.889195 3.940162 6.922758 6.290242 0.977151 0.977880 3.072501 1.544354 3.526561 3.075640 4.331132 3.677659 2.793635 3.826451 4.074216 6.363561 0.000000 4.442534 5.448851 3.414714 5.217958 5.042290 2.906419 5.237099 1.023396 4.124145 2.946805 5.067138 4.887199 3.055201 2.940737 4.892634 4.738763 2.924384 3.048854 1.050380 1.025282 4.740277 4.286338 4.190562 2.571990 4.292879 5.127324 2.504620 4.512763 2.558546 0.000000 4.765277 4.742701 3.749415 5.981246 6.038842 3.074886 3.226310 3.361126 4.358558 1.849789 4.874631 3.008893 6.014705 5.292270 7.227034 6.581701 1.882052 3.122676 4.524172 3.378281 0.962246 0.998168 5.119856 2.793425 4.024527 2.650927 5.547611 6.901063 2.816612 3.903974 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2858,-1.2925,-.2394;-.6938,-2.523,-.5708;-.5863,-.2509,-.8955;-2.6418,-1.2794,-.6373;-1.8484,-1.5345,1.6875;.2375,1.0402,-1.9779;1.2405,-2.3712,-.8147;.6639,2.4099,-.5906;.4099,-1.1708,1.8493;1.7487,1.2786,-1.9252;1.4607,-1.617,2.9288;2.012,-1.9929,.4471;-2.3167,1.821,.7483;-1.4029,.7841,1.4218;-3.9479,1.743,-1.1679;-3.4311,.391,-.6121;2.9383,.9379,.4531;2.1677,.4196,1.6933;-.3191,2.3288,.7754;1.3541,2.1671,.8458;3.9543,.1041,-1.7323;2.7598,-.7016,-1.0965;-1.1868,-1.0213,1.2115;.8947,1.7534,-1.9859;1.3743,-1.19,2.0708;2.1283,-2.1245,-.5103;-1.5327,1.7515,1.3351;-3.6381,1.3098,-.3678;2.5085,1.2368,1.2782;.5927,2.6833,.3931;3.1147,.2141,-1.2752; 0.5601561 0.4159488 0.3378281 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99684774649 -1012.99684775 1 1.009875089415e+03 -4.619488725135e+03 1.487819837222e+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. PT4138.200S Wed Mar 13 18:59:08 2024 -24.65060 -24.64797 -24.64297 -19.18346 -19.16262 -19.15374 -19.14561 -19.14390 -19.14325 -19.14269 -19.14053 -19.13431 -6.86341 -1.20428 -1.16244 -1.15816 -1.09115 -1.05447 -1.04627 -1.03873 -1.03453 -1.03019 -1.02749 -1.02020 -1.01867 -0.59205 -0.58951 -0.58061 -0.57897 -0.56890 -0.56088 -0.55532 -0.55220 -0.55039 -0.54233 -0.52791 -0.50695 -0.50439 -0.46595 -0.45995 -0.44552 -0.43514 -0.43273 -0.42303 -0.41865 -0.41574 -0.41049 -0.40448 -0.39864 -0.38860 -0.38639 -0.37323 -0.37137 -0.35837 -0.35132 -0.34483 -0.34206 -0.34135 -0.33899 -0.33279 -0.33211 -0.02577 0.00251 0.00406 0.02843 0.03664 0.04964 0.06478 0.06832 0.08100 0.08713 0.09513 0.10751 0.11721 0.12020 0.12169 0.12719 0.13670 0.13957 0.14358 0.15252 0.15925 0.16348 0.16808 0.17354 0.17656 0.18273 0.19306 0.19782 0.19953 0.20440 0.20802 0.21499 0.21852 0.21931 0.22403 0.22876 0.23484 0.23597 0.24433 0.24947 0.25386 0.25574 0.25964 0.26670 0.27248 0.27489 0.27929 0.28414 0.28983 0.29764 0.30051 0.30384 0.31123 0.31257 0.32246 0.33400 0.35126 0.35344 0.36313 0.36470 0.37003 0.39739 0.40777 0.41208 0.41527 0.44465 0.44586 0.45664 0.46818 0.47851 0.48617 0.49233 0.49661 0.50930 0.52420 0.52957 0.53532 0.54436 0.54701 0.55521 0.56025 0.56815 0.56858 0.58019 0.59150 0.59696 0.60948 0.61320 0.62531 0.63521 0.64434 0.65336 0.66834 0.68018 0.69403 0.77196 0.91305 0.93058 0.93850 0.95069 0.95415 0.96051 0.96786 0.97331 0.98100 0.98379 0.99315 1.00369 1.01528 1.02236 1.03337 1.03764 1.04733 1.04757 1.05883 1.06094 1.07926 1.07934 1.08443 1.09168 1.10345 1.11987 1.14182 1.16597 1.18435 1.20830 1.22644 1.24403 1.25113 1.26332 1.28569 1.28826 1.29685 1.30385 1.31646 1.32462 1.33561 1.34925 1.35638 1.36792 1.38049 1.38494 1.39604 1.39729 1.41309 1.41746 1.42045 1.43633 1.44132 1.45226 1.45841 1.46686 1.48198 1.48965 1.51875 1.52299 1.52666 1.53532 1.54784 1.56764 1.58163 1.59143 1.60649 1.61850 1.63119 1.65147 1.66130 1.66833 1.68203 1.68968 1.70564 1.71175 1.73054 1.73562 1.75364 1.77347 1.77666 1.80312 1.81714 1.83162 1.86139 1.93081 2.00745 2.01727 2.02346 2.03184 2.09019 2.12467 2.14529 2.17822 2.19204 2.20535 2.21312 2.21878 2.24458 2.25746 2.27683 2.29713 2.32166 2.34080 2.34678 2.36508 2.39319 2.42528 2.44647 2.44950 2.45602 2.50949 2.51612 2.60418 2.63477 2.63995 2.65554 2.67789 2.69730 2.70917 2.71641 2.73136 2.75194 2.78628 2.81891 2.83009 2.85213 2.91881 3.05307 3.05648 3.06578 3.09012 3.09907 3.11033 3.11658 3.12645 3.13467 3.14086 3.14635 3.15345 3.16653 3.16875 3.19496 3.21332 3.22181 3.27668 3.28532 3.29410 3.30041 3.31995 3.32905 3.33760 3.33909 3.35303 3.49762 3.52696 3.65188 3.65951 3.67381 3.70147 3.71049 3.71829 3.74669 3.77878 3.80163 3.81012 3.81394 3.84163 3.85408 3.86026 3.86728 3.87597 3.88044 3.88285 3.89560 3.90307 3.91010 3.92853 3.93038 3.93586 3.96391 3.97365 4.09112 4.23075 4.25043 4.36703 4.65531 4.72176 4.96148 4.97326 4.97538 4.99166 4.99808 5.01548 5.01701 5.12659 5.18916 5.31076 5.35949 5.36688 5.38414 5.40529 5.42463 5.44909 5.47483 5.55717 5.62174 5.62690 5.64757 5.65161 5.65545 5.67195 5.69367 5.71803 5.78683 6.33252 6.34644 6.40192 6.42353 6.45353 6.49639 6.50023 6.65691 6.68980 14.56628 49.86555 49.87719 49.89320 49.89962 49.91266 49.92315 49.92639 49.94965 49.96156 66.82571 66.85222 66.86412 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 0.913440 -0.377252 -0.461267 -0.367602 0.311060 0.278668 0.296103 0.421352 0.368516 0.354558 0.304763 0.320677 0.399263 0.357320 0.278648 0.284080 0.329450 0.368306 0.522418 0.444642 0.315472 0.401703 -0.828671 -0.555972 -0.721920 -0.582353 -0.719965 -0.599576 -0.624731 -0.658784 -0.772349 -0.00000 1.4920 -0.3873 1.2547 1.9875 -74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695 5.2131 -12.0501 6.8369 -4.8103 -0.6517 -13.0695 31.1146 -3.9426 20.2136 -17.1063 9.6049 -46.3391 3.0760 -35.7896 11.4210 12.1645 -1856.4834 -1441.9090 -680.3124 -29.8530 -40.1545 -16.9490 -50.5255 31.9642 -54.6884 -581.4311 -376.9582 -344.6780 -109.3069 27.2609 -35.8422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9968477 RMSD=3.006e-09 Dipole=0.1252528,-0.0849141,-0.7671795 Quadrupole=6.6478097,-11.4474756,4.7996659,-4.0098438,-1.7494362,7.0516735 PG=C01 [X(B1F3H18O9)] 0 0.6020708161 -1.2450151449 1.0939049092 0 0.1837640486 -2.521894625 0.6828202919 0 -0.4621263258 -0.3288710477 0.912585812 0 0.982164391 -1.2696802168 2.454813944 0 2.547271484 -1.1784420765 0.5465607501 0 -1.9838519689 0.7662084056 0.865566352 0 -1.0623214336 -2.4430227723 -0.8221931688 0 -1.2374423181 2.3251360172 -0.1319986247 0 1.440756617 -0.8334252895 -1.4319947988 0 -2.770258764 0.9836313124 -0.4297238375 0 1.8531484281 -1.1266667368 -2.9194423549 0 -0.4647773308 -1.8888354125 -2.1130765777 0 1.5391107466 2.0005966825 1.6592116799 0 1.766113867 1.0637860977 0.4615193723 0 0.8049184087 1.6575724114 4.0428996725 0 1.1866267151 0.3982374139 3.2230152427 0 -1.3574112227 0.9916228363 -2.7081337839 0 0.1606894208 0.6834354354 -2.7375119399 0 0.4371533994 2.4717925995 -0.0178651668 0 -0.3640927939 2.2938749805 -1.4865410511 0 -3.608416556 -0.1854655137 -2.4820578164 0 -2.3330021171 -0.863039915 -1.8540728811 0 1.7277542241 -0.7559881064 0.2680302109 0 -2.4368139917 1.4582263546 0.3589727908 0 1.1202584193 -0.8351372883 -2.3683723396 0 -1.3100131288 -2.1679013836 -1.7192711204 0 1.6269722893 2.008472626 0.6814117154 0 1.3723999728 1.3470761256 3.3319602568 0 -0.4809821733 1.4211282784 -2.755271866 0 -0.413790565 2.7475678191 -0.5684473927 0 -2.7977795582 0.0080021329 -2.0010642802 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6021,-1.245,1.0939;.1838,-2.5219,.6828;-.4621,-.3289,.9126;.9822,-1.2697,2.4548;2.5473,-1.1784,.5466;-1.9839,.7662,.8656;-1.0623,-2.443,-.8222;-1.2374,2.3251,-.132;1.4408,-.8334,-1.432;-2.7703,.9836,-.4297;1.8531,-1.1267,-2.9194;-.4648,-1.8888,-2.1131;1.5391,2.0006,1.6592;1.7661,1.0638,.4615;.8049,1.6576,4.0429;1.1866,.3982,3.223;-1.3574,.9916,-2.7081;.1607,.6834,-2.7375;.4372,2.4718,-.0179;-.3641,2.2939,-1.4865;-3.6084,-.1855,-2.4821;-2.333,-.863,-1.8541;1.7278,-.756,.268;-2.4368,1.4582,.359;1.1203,-.8351,-2.3684;-1.31,-2.1679,-1.7193;1.627,2.0085,.6814;1.3724,1.3471,3.332;-.481,1.4211,-2.7553;-.4138,2.7476,-.5684;-2.7978,.008,-2.0011; 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/ CONF43 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 1108.8318839383 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) -0.0349331866 0.000000 1.405131 0.000000 1.415879 2.297677 0.000000 1.413207 2.312022 2.312913 0.000000 2.021837 2.722058 3.148368 2.469679 0.000000 3.283924 3.942534 1.875382 3.932913 4.941104 0.000000 2.806574 1.955509 2.799880 4.036760 4.062242 3.741245 0.000000 4.199122 5.116392 2.955677 4.953883 5.201881 1.995625 4.821035 0.000000 2.693134 2.983857 3.061470 3.938008 2.293053 4.423297 3.037773 4.340420 0.000000 4.319828 4.717279 2.975220 5.242008 5.822699 1.530845 3.848771 2.058592 4.694560 0.000000 4.205491 4.208301 4.547682 5.446255 3.535204 5.712428 3.825077 5.407082 1.571164 5.659324 0.000000 3.440552 2.939117 3.404134 4.831420 4.080535 4.269562 1.526618 4.720089 2.282285 4.049690 2.569807 0.000000 3.425144 4.821124 3.160509 3.411434 3.515774 3.816393 5.715818 3.320091 4.194867 4.895767 5.553600 5.776972 0.000000 2.661855 3.925546 2.666085 3.167470 2.375926 3.783391 4.684621 3.311286 2.700123 4.623788 4.029462 4.508147 1.537404 0.000000 4.142793 5.398510 3.917936 3.335002 4.827334 4.320557 6.631033 4.695386 6.048457 5.765453 7.571326 7.217006 2.517672 3.755365 0.000000 2.752289 3.998186 2.930044 1.847671 3.391265 3.967985 5.430860 4.565651 4.821897 5.416838 6.363911 6.035869 2.266557 2.899072 1.550431 0.000000 4.826761 5.120410 3.956621 6.102715 5.527094 3.635185 3.929458 2.903295 3.576182 2.680924 3.852207 3.073748 5.336813 4.450654 7.120085 6.480954 0.000000 4.312017 4.687574 3.838734 5.608006 4.466262 4.193815 3.865093 3.382108 2.375671 3.742521 2.484751 2.719872 4.792300 3.599424 6.880258 6.054896 1.549346 0.000000 3.883026 5.048968 3.085152 4.517720 4.253867 3.090426 5.201036 1.684875 3.732485 3.559739 4.834574 4.921226 2.061291 1.994600 4.157886 3.919776 3.556531 3.266670 0.000000 4.485077 5.310171 3.555871 5.481388 4.966541 3.238795 4.833951 1.611987 3.611158 2.936535 4.320818 4.230573 3.688354 3.137808 5.687370 5.308304 2.043240 2.105669 1.682456 0.000000 5.624799 5.464063 4.630692 6.828005 6.931885 3.840766 3.786069 4.177011 5.197753 2.506266 5.559304 3.594452 6.958881 6.253867 8.090079 7.475360 2.550230 3.876391 5.431381 4.202835 0.000000 4.177455 3.939764 3.382294 5.451806 5.447898 3.189482 2.275028 3.785533 3.797405 2.372795 4.327628 2.146999 5.961278 5.086981 7.139630 6.305191 2.262956 3.064400 4.708134 3.738689 1.574851 0.000000 1.479317 2.382096 2.322382 2.366814 0.963149 4.055879 3.437906 4.294850 1.725818 4.872911 3.211403 3.429316 3.093498 1.830434 4.574554 3.218228 4.629249 3.682515 3.487973 4.093410 6.030191 4.583069 0.000000 4.133093 4.776366 2.720220 4.850097 5.641659 0.969897 4.301642 1.559191 4.847142 0.979014 5.986105 4.604648 4.218147 4.222642 4.911200 4.738738 3.284809 4.115282 3.070670 2.898345 3.485087 3.208835 4.717483 0.000000 3.524753 3.609979 3.677626 4.844690 3.263596 4.760060 3.120837 4.532929 0.989710 4.711942 0.962183 1.920363 4.943507 3.468620 6.886033 5.726188 3.096988 1.833876 4.114280 3.573744 4.774449 3.491460 2.706646 5.034947 0.000000 3.524449 2.850741 3.320785 4.846015 4.581667 3.967927 0.970460 4.765720 3.070845 3.705052 3.539798 0.973337 6.075198 4.966106 7.232551 6.102825 3.310995 3.365992 5.241577 4.566878 3.129625 1.663533 3.894983 4.328693 2.846720 0.000000 3.435951 4.754690 3.143398 3.782462 3.319874 3.822981 5.413773 2.994459 3.546484 4.649792 4.779791 5.231978 0.981771 0.979870 3.478291 3.040807 4.629206 3.949019 1.455789 2.957332 6.498477 5.509597 2.797013 4.113526 4.200483 5.641920 0.000000 3.510162 4.837327 3.468091 2.787308 3.939164 4.205346 6.127782 4.445997 5.239707 5.607493 6.740219 6.595056 1.803599 2.911133 0.961186 0.972973 6.637842 6.224721 3.655271 5.208627 7.807690 6.746077 3.733205 4.833334 6.108962 6.713073 2.743658 0.000000 4.805984 5.273499 4.063992 6.043694 5.179786 3.974671 4.359634 2.875939 3.244558 3.292471 3.459245 3.371726 4.889195 3.940162 6.922758 6.290242 0.977151 0.977880 3.072501 1.544354 3.526561 3.075640 4.331132 3.677659 2.793635 3.826451 4.074216 6.363561 0.000000 4.442534 5.448851 3.414714 5.217958 5.042290 2.906419 5.237099 1.023396 4.124145 2.946805 5.067138 4.887199 3.055201 2.940737 4.892634 4.738763 2.924384 3.048854 1.050380 1.025282 4.740277 4.286338 4.190562 2.571990 4.292879 5.127324 2.504620 4.512763 2.558546 0.000000 4.765277 4.742701 3.749415 5.981246 6.038842 3.074886 3.226310 3.361126 4.358558 1.849789 4.874631 3.008893 6.014705 5.292270 7.227034 6.581701 1.882052 3.122676 4.524172 3.378281 0.962246 0.998168 5.119856 2.793425 4.024527 2.650927 5.547611 6.901063 2.816612 3.903974 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2858,-1.2925,-.2394;-.6938,-2.523,-.5708;-.5863,-.2509,-.8955;-2.6418,-1.2794,-.6373;-1.8484,-1.5345,1.6875;.2375,1.0402,-1.9779;1.2405,-2.3712,-.8147;.6639,2.4099,-.5906;.4099,-1.1708,1.8493;1.7487,1.2786,-1.9252;1.4607,-1.617,2.9288;2.012,-1.9929,.4471;-2.3167,1.821,.7483;-1.4029,.7841,1.4218;-3.9479,1.743,-1.1679;-3.4311,.391,-.6121;2.9383,.9379,.4531;2.1677,.4196,1.6933;-.3191,2.3288,.7754;1.3541,2.1671,.8458;3.9543,.1041,-1.7323;2.7598,-.7016,-1.0965;-1.1868,-1.0213,1.2115;.8947,1.7534,-1.9859;1.3743,-1.19,2.0708;2.1283,-2.1245,-.5103;-1.5327,1.7515,1.3351;-3.6381,1.3098,-.3678;2.5085,1.2368,1.2782;.5927,2.6833,.3931;3.1147,.2141,-1.2752; 0.5601561 0.4159488 0.3378281 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 2.68D-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= 737 737 737 737 737 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00401804822 -1013.04611633775 -0.042098289531 -1013.04632645709 -0.000210119345 -1013.04662972135 -0.000303264256 -1013.04664767239 -0.000017951041 -1013.04664910513 -0.000001432741 -1013.04664921998 -0.000000114855 -1013.04664923693 -0.000000016951 -1013.04664923701 -0.000000000075 -1013.04664923712 -0.000000000108 -1013.04664924 10 1.009723456750e+03 -4.619769151839e+03 1.488202095100e+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. PT3013.300S Wed Mar 13 19:05:26 2024 -24.64616 -24.64448 -24.63945 -19.18230 -19.15994 -19.15165 -19.14289 -19.14256 -19.14118 -19.14104 -19.13953 -19.13253 -6.85098 -1.19836 -1.15721 -1.15325 -1.08888 -1.05103 -1.04341 -1.03602 -1.03212 -1.02720 -1.02422 -1.01686 -1.01553 -0.58910 -0.58480 -0.57852 -0.57520 -0.56589 -0.55750 -0.55294 -0.54954 -0.54768 -0.53941 -0.52345 -0.50223 -0.49939 -0.46413 -0.45785 -0.44379 -0.43337 -0.43088 -0.42040 -0.41643 -0.41455 -0.40883 -0.40290 -0.39642 -0.38668 -0.38423 -0.37072 -0.36844 -0.35627 -0.34981 -0.34416 -0.34184 -0.34087 -0.33625 -0.33215 -0.33098 -0.02466 0.00259 0.00419 0.02772 0.03611 0.04923 0.06377 0.06759 0.08032 0.08679 0.09470 0.10522 0.11616 0.11997 0.12113 0.12539 0.13487 0.13785 0.14109 0.15128 0.15774 0.16235 0.16668 0.16986 0.17279 0.18078 0.18855 0.19374 0.19632 0.19863 0.20352 0.21126 0.21417 0.21701 0.22003 0.22515 0.23015 0.23276 0.24089 0.24462 0.24995 0.25190 0.25616 0.25873 0.26694 0.27096 0.27641 0.27893 0.28126 0.28615 0.29188 0.29661 0.30251 0.30572 0.31101 0.32153 0.32794 0.34220 0.34572 0.35236 0.36439 0.37506 0.38589 0.39178 0.40254 0.40673 0.42401 0.42823 0.43322 0.44340 0.45456 0.46754 0.47260 0.47644 0.48019 0.48776 0.49518 0.49802 0.50077 0.50418 0.51439 0.52496 0.53182 0.53560 0.54357 0.55262 0.55738 0.56191 0.56794 0.56891 0.58339 0.59722 0.60582 0.61802 0.61856 0.62543 0.63470 0.64229 0.65596 0.66372 0.66517 0.67391 0.68689 0.69624 0.69872 0.71689 0.72387 0.73336 0.74026 0.75751 0.76761 0.77294 0.78492 0.80335 0.81374 0.82213 0.82702 0.83000 0.83662 0.84579 0.85475 0.86269 0.87624 0.88394 0.88786 0.89314 0.90699 0.90874 0.91260 0.91587 0.92926 0.93030 0.94204 0.94800 0.95462 0.95975 0.96403 0.97053 0.98565 0.98710 0.99872 0.99968 1.00260 1.00682 1.01733 1.02729 1.03308 1.03901 1.04793 1.05758 1.06112 1.06817 1.07489 1.08077 1.08504 1.09390 1.09564 1.10777 1.11743 1.12376 1.12819 1.13922 1.14449 1.14879 1.15953 1.16613 1.17129 1.17523 1.19104 1.19958 1.20383 1.21201 1.21492 1.22109 1.23499 1.23819 1.25876 1.26507 1.27025 1.27832 1.29632 1.29891 1.30633 1.30925 1.31791 1.32561 1.33257 1.34908 1.35931 1.36065 1.36716 1.37857 1.38001 1.38512 1.39027 1.40367 1.41678 1.42759 1.43078 1.43973 1.44846 1.45469 1.45508 1.47183 1.47599 1.48512 1.49995 1.50835 1.51569 1.51828 1.52637 1.54445 1.55353 1.56454 1.57087 1.58737 1.58980 1.59538 1.60782 1.61518 1.62436 1.63092 1.65227 1.66849 1.67329 1.69294 1.70305 1.71119 1.73382 1.74177 1.74803 1.75446 1.76765 1.78102 1.79494 1.81213 1.84658 1.85888 1.87491 1.88416 1.89080 1.91080 1.94996 1.96223 1.98470 1.99627 2.01529 2.03276 2.04380 2.05741 2.08128 2.09264 2.11271 2.12105 2.14153 2.16236 2.17195 2.20119 2.23886 2.24461 2.26636 2.27028 2.27612 2.28574 2.32055 2.35865 2.37055 2.39810 2.54411 2.58024 2.60589 2.66971 2.68816 2.69864 2.71218 2.72945 2.73573 2.74673 2.75461 2.78220 2.79529 2.81453 2.82441 2.83093 2.84661 2.86149 2.88844 2.92639 2.94442 2.97742 3.00429 3.03170 3.04749 3.07516 3.11936 3.14108 3.15528 3.17860 3.20237 3.22049 3.24408 3.25085 3.26745 3.27577 3.27988 3.29762 3.30194 3.32742 3.33783 3.34447 3.35023 3.36509 3.37339 3.38201 3.39212 3.41128 3.41660 3.42147 3.43363 3.43503 3.44247 3.44752 3.46049 3.46238 3.47884 3.48815 3.49323 3.50461 3.51054 3.51741 3.52807 3.53406 3.55746 3.56674 3.57482 3.59251 3.59566 3.62677 3.66516 3.72410 3.80138 3.80917 3.84587 3.87594 3.90051 3.90287 3.94179 3.95139 4.00523 4.01227 4.02435 4.04049 4.06007 4.07535 4.08229 4.09179 4.10947 4.11317 4.15030 4.15776 4.16122 4.18863 4.19567 4.21163 4.22724 4.26581 4.27768 4.29214 4.30824 4.32008 4.32946 4.33022 4.35145 4.35663 4.38176 4.39318 4.42264 4.61809 4.62226 4.63021 4.63485 4.64488 4.66857 4.67957 4.68973 4.69651 4.70683 4.72383 4.72615 4.74256 4.74912 4.75463 4.77331 4.78257 4.79726 4.82206 4.82693 4.84178 4.85716 4.86518 4.86726 4.90346 4.91458 4.92621 4.93756 4.95395 4.98199 5.00152 5.02257 5.03784 5.05867 5.06657 5.07760 5.08987 5.09783 5.10296 5.11466 5.12350 5.13689 5.15059 5.15830 5.17000 5.18111 5.18888 5.20312 5.21513 5.22855 5.24033 5.24736 5.25642 5.26694 5.28395 5.29163 5.29795 5.30694 5.31831 5.32695 5.34753 5.35516 5.36321 5.37381 5.38229 5.38659 5.39752 5.40795 5.41505 5.43283 5.43793 5.44151 5.45646 5.46273 5.47213 5.48059 5.48949 5.51148 5.51308 5.52107 5.54456 5.55709 5.56201 5.56524 5.57884 5.58708 5.59413 5.59942 5.61161 5.61673 5.62135 5.64006 5.66456 5.68632 5.70453 5.73046 5.74150 5.74770 5.75180 5.75797 5.78621 5.79128 5.81652 5.85297 5.85388 5.89535 5.90908 5.93213 5.95451 6.12589 6.43686 6.50583 6.52514 6.54197 6.54920 6.61440 6.65047 6.65231 6.65983 6.67045 6.67400 6.70808 6.72249 6.73823 6.75573 6.75973 6.80659 6.87113 6.88464 6.91148 6.91902 6.93715 6.96044 6.97297 6.98648 6.99483 6.99927 7.01070 7.02571 7.03161 7.04686 7.06132 7.06791 7.07993 7.08853 7.12245 7.13640 7.15580 7.16654 7.25727 7.36537 7.37794 7.40000 7.45679 7.47099 7.67862 8.04859 8.11117 14.34269 14.34587 14.34975 14.37164 14.38389 14.38801 14.39328 14.39870 14.40457 14.40668 14.41170 14.41872 14.42031 14.42864 14.43239 14.43435 14.44371 14.44972 14.45799 14.46225 14.46678 14.47527 14.48422 14.49289 14.51438 14.51726 14.58501 14.65053 14.65372 14.65555 14.65983 14.66336 14.66921 14.67917 14.68244 14.80349 14.88130 14.97622 15.02416 15.03177 15.05248 15.05929 15.07199 15.07318 15.09113 16.04691 19.34515 19.36035 19.37397 19.37946 19.40193 19.40869 19.42115 19.44355 19.46714 19.48461 19.50652 19.57377 19.61778 19.62338 19.74521 49.99034 50.00487 50.01458 50.02482 50.04568 50.05382 50.06411 50.07451 50.16013 67.00207 67.07230 67.10958 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 0.956797 -0.444042 -0.294498 -0.370280 0.264992 0.303093 0.283580 0.499349 0.454584 0.346784 0.272759 0.308374 0.400296 0.425156 0.235250 0.329485 0.327499 0.369127 0.651633 0.520270 0.274734 0.475917 -0.990530 -0.631424 -0.715380 -0.597695 -0.828265 -0.588603 -0.680172 -0.808327 -0.750462 -0.00000 1.5594 -0.0929 1.2929 2.0278 -74.1528 -90.4465 -72.8112 -4.6618 -0.8024 -12.4946 4.9840 -11.3097 6.3256 -4.6618 -0.8024 -12.4946 30.7771 -1.1998 19.6943 -16.2197 10.3426 -43.9623 3.5495 -33.7750 10.9165 11.6233 -1847.6715 -1423.7131 -679.1588 -31.0125 -42.7791 -15.8620 -47.2695 32.0792 -53.7279 -573.0144 -375.9623 -339.8102 -104.1170 26.0141 -34.3422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0466492 RMSD=2.337e-09 Dipole=0.1076727,0.0313847,-0.7898627 Quadrupole=6.3595575,-10.7926573,4.4330997,-3.8380526,-1.5510219,6.8199791 PG=C01 [X(B1F3H18O9)] 0 0.6020708161 -1.2450151449 1.0939049092 0 0.1837640486 -2.521894625 0.6828202919 0 -0.4621263258 -0.3288710477 0.912585812 0 0.982164391 -1.2696802168 2.454813944 0 2.547271484 -1.1784420765 0.5465607501 0 -1.9838519689 0.7662084056 0.865566352 0 -1.0623214336 -2.4430227723 -0.8221931688 0 -1.2374423181 2.3251360172 -0.1319986247 0 1.440756617 -0.8334252895 -1.4319947988 0 -2.770258764 0.9836313124 -0.4297238375 0 1.8531484281 -1.1266667368 -2.9194423549 0 -0.4647773308 -1.8888354125 -2.1130765777 0 1.5391107466 2.0005966825 1.6592116799 0 1.766113867 1.0637860977 0.4615193723 0 0.8049184087 1.6575724114 4.0428996725 0 1.1866267151 0.3982374139 3.2230152427 0 -1.3574112227 0.9916228363 -2.7081337839 0 0.1606894208 0.6834354354 -2.7375119399 0 0.4371533994 2.4717925995 -0.0178651668 0 -0.3640927939 2.2938749805 -1.4865410511 0 -3.608416556 -0.1854655137 -2.4820578164 0 -2.3330021171 -0.863039915 -1.8540728811 0 1.7277542241 -0.7559881064 0.2680302109 0 -2.4368139917 1.4582263546 0.3589727908 0 1.1202584193 -0.8351372883 -2.3683723396 0 -1.3100131288 -2.1679013836 -1.7192711204 0 1.6269722893 2.008472626 0.6814117154 0 1.3723999728 1.3470761256 3.3319602568 0 -0.4809821733 1.4211282784 -2.755271866 0 -0.413790565 2.7475678191 -0.5684473927 0 -2.7977795582 0.0080021329 -2.0010642802