Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 9Agua-BF3 CONF133 water EM64L-G16RevC.01 29-Sep-2022 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 scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2452,-1.463,-.7207;1.0046,-2.5198,-1.1971;-.4241,-.842,-1.7787;-.6916,-1.9373,.2157;1.1348,-.5026,-.0179;.6483,.2589,.5964;1.8346,-.0294,-.603;.3801,.5337,4.3182;.7723,2.9354,-1.4702;.3414,-2.4667,2.2005;2.8295,.796,-1.3844;2.4486,1.7091,-1.2985;.0924,1.2156,1.3519;-.7856,1.4358,.9571;2.7299,.5694,-2.3156;-.0767,.8382,2.2569;1.6411,3.1672,-1.0671;1.4689,3.1718,-.1198;-.2477,.0978,3.733;.163,-.771,3.5313;.9072,-2.2727,2.9557;1.7226,-1.9553,2.554;-3.3939,-.6388,-.2627;-3.4167,-.7543,-1.2187;-2.6722,-1.2122,.0218;-2.2049,1.7613,.072;-2.6908,.9111,-.05;-2.8265,2.3714,.482;-.7097,2.379,-2.1739;-.46,1.491,-2.4491;-1.297,2.2275,-1.4074; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212137/Gau-9876.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212137/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 9Agua-BF3 CONF133 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 20 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 17 14 16 26 19 18 20 21 22 24 25 27 27 28 31 30 31 1.3858 1.3975 1.407 1.4858 1.0926 1.0276 1.3399 1.5105 0.9626 0.9855 1.7323 0.9634 0.9931 0.9635 1.6827 0.9876 0.995 1.704 1.6603 0.9629 0.9819 1.7721 0.9628 0.9632 0.9647 1.7151 0.9869 0.9627 1.7973 0.9626 0.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 16 10 10 20 24 24 25 14 14 14 27 27 28 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 20 20 22 22 25 27 27 27 28 31 28 31 31 30 31 31 109.9397 109.6671 109.1157 109.5563 110.9565 107.5654 116.7325 115.8467 107.6111 101.8389 107.6571 105.0854 107.6154 108.2077 107.2818 99.3828 104.2306 103.0175 105.7437 104.6417 99.7232 100.2898 103.6898 102.232 103.8331 103.9523 101.1824 108.0471 115.954 93.2317 106.3016 111.7417 120.8223 100.9844 104.1945 103.7156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 17 11 13 13 19 23 26 5 5 17 11 13 13 19 23 26 6 7 9 12 14 16 20 27 31 6 7 9 12 14 16 20 27 31 13 11 29 17 26 19 21 26 29 13 11 29 17 26 19 21 26 29 9 29 1 3 1 4 3 1 1 9 29 1 3 1 4 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2655 175.088 174.0199 174.1326 176.9176 173.0511 174.7506 172.0377 181.8719 174.7353 181.6477 176.3067 185.2482 175.3264 178.1666 180.8127 182.7766 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 6 6 6 16 16 16 12 12 18 18 8 8 16 16 24 24 24 25 25 25 14 14 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 26 26 29 29 29 29 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 27 28 31 27 28 31 30 31 30 31 10 22 10 22 14 28 31 14 28 31 9 30 9 30 9 30 -166.747 64.9074 71.9717 -56.3738 -47.844 -176.1895 112.0668 2.2084 -19.5174 -129.3759 -30.5365 85.5793 101.7453 -142.1388 -58.3631 47.9637 52.5256 158.8524 110.4888 2.8271 -134.0871 118.2512 53.4926 174.1551 -59.6569 -62.4969 58.1656 -175.6464 -2.6449 104.1389 -107.8081 -1.0243 -163.5091 -57.6817 -55.347 50.4803 -118.6733 116.161 -19.2375 -11.7952 -136.9609 87.6407 -27.9033 75.5438 -137.6122 -34.1651 94.4222 -162.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1077.5418669939 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 39 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00145 0.00204 0.00272 0.00316 0.00389 0.00500 0.00536 0.00609 0.00929 0.01051 0.01215 0.01405 0.01593 0.01696 0.01783 0.02047 0.02109 0.02392 0.02836 0.02895 0.03008 0.03381 0.03573 0.04080 0.04192 0.04407 0.04953 0.05137 0.05198 0.05444 0.05705 0.05913 0.06001 0.06439 0.06524 0.06771 0.06857 0.07109 0.07314 0.07638 0.07849 0.08771 0.09004 0.09065 0.09540 0.10003 0.10468 0.11231 0.11481 0.11615 0.12061 0.12619 0.13672 0.14300 0.14723 0.15917 0.16084 0.17877 0.18334 0.25269 0.26213 0.29064 0.32732 0.36595 0.38883 0.41295 0.43066 0.45583 0.47575 0.48506 0.49143 0.49864 0.50467 0.50966 0.51753 0.54195 0.54621 0.54748 0.54798 0.54832 0.54914 0.54935 0.55105 0.55551 1.02030 1.42919 -4.48557433e-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 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 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 2.63130 2.66871 2.69302 2.79392 2.00762 1.93217 2.68384 2.91602 1.82393 1.86606 3.31493 1.83502 1.87188 1.82528 3.27393 1.86081 1.86876 3.31947 3.27393 1.82508 1.85945 3.36560 1.82465 1.82492 1.83529 3.31608 1.86335 1.82332 3.41852 1.83366 1.85083 1.91812 1.92474 1.91049 1.89446 1.94372 1.87183 2.04477 2.00772 1.89323 1.76625 1.92623 1.84600 1.92261 1.88842 1.85384 1.73949 1.82616 1.82773 1.93643 1.83954 1.76657 1.80584 1.82949 1.92185 1.82878 1.92933 1.78246 1.81404 2.11126 1.50827 1.86665 1.86801 2.23952 1.81190 1.82993 1.80907 3.14368 3.10936 3.07924 3.02925 3.04502 3.07179 3.01965 2.94340 2.93870 3.21779 3.05332 3.18973 3.00906 3.15745 3.11618 3.20255 3.16250 3.16787 -2.87688 1.15056 1.28172 -0.97403 -0.78866 -3.04441 1.82202 -0.12379 -0.49291 -2.43872 -0.51644 1.51829 1.80646 -2.44200 -0.78691 1.07912 1.19758 3.06360 1.64792 -0.28734 -2.58864 1.75929 0.97558 3.07424 -0.88124 -1.04810 1.05056 -2.90492 0.12589 2.01456 -1.75037 0.13830 -2.27785 -0.34046 -0.26450 1.67289 -2.38560 1.64549 -0.84795 -0.47556 -2.72766 1.06209 -0.67151 1.18000 -2.46458 -0.61307 1.53877 -2.89291 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00008 0.00004 -0.00001 0.00003 -0.00016 0.00006 0.00026 -0.00014 -0.00001 -0.00000 -0.00004 0.00001 0.00005 -0.00000 -0.00026 -0.00002 -0.00002 -0.00011 0.00005 -0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00011 -0.00002 -0.00007 0.00001 -0.00004 -0.00002 0.00007 -0.00008 0.00009 0.00006 0.00002 0.00005 -0.00003 0.00002 -0.00000 0.00004 0.00015 -0.00007 0.00005 0.00009 0.00001 -0.00002 -0.00014 -0.00003 -0.00004 -0.00018 0.00009 -0.00015 -0.00000 0.00000 0.00012 -0.00003 0.00011 0.00013 0.00001 0.00025 -0.00003 0.00015 0.00001 -0.00007 0.00023 -0.00026 -0.00011 -0.00010 -0.00012 -0.00015 0.00011 0.00030 0.00028 0.00000 0.00004 -0.00007 -0.00021 -0.00034 -0.00026 -0.00034 -0.00026 -0.00024 -0.00016 -0.00005 -0.00014 0.00001 -0.00008 0.00017 0.00014 0.00026 0.00022 0.00049 0.00057 0.00061 0.00069 -0.00044 -0.00054 -0.00032 -0.00042 0.00006 0.00013 -0.00004 0.00001 0.00007 -0.00009 -0.00044 -0.00032 -0.00065 -0.00053 0.00016 0.00005 0.00009 -0.00002 0.00028 0.00038 0.00030 0.00013 0.00023 0.00015 0.00006 0.00020 -0.00004 0.00010 -0.00012 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00003 0.00002 0.00014 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00007 0.00004 0.00001 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-0.00004 0.00005 -0.00015 0.00029 0.00044 0.00031 0.00009 0.00024 0.00011 0.00004 0.00017 -0.00007 0.00005 -0.00028 -0.00015 2.63124 2.66875 2.69302 2.79394 2.00748 1.93225 2.68425 2.91581 1.82392 1.86606 3.31490 1.83502 1.87192 1.82528 3.27361 1.86083 1.86875 3.31935 3.27405 1.82507 1.85944 3.36565 1.82466 1.82492 1.83528 3.31607 1.86336 1.82333 3.41848 1.83366 1.85082 1.91812 1.92481 1.91048 1.89441 1.94375 1.87180 2.04471 2.00770 1.89320 1.76636 1.92630 1.84603 1.92258 1.88835 1.85383 1.73954 1.82621 1.82795 1.93635 1.83957 1.76670 1.80582 1.82947 1.92157 1.82875 1.92922 1.78223 1.81416 2.11105 1.50825 1.86662 1.86823 2.23948 1.81200 1.83016 1.80905 3.14386 3.10934 3.07930 3.02925 3.04514 3.07195 3.01940 2.94328 2.93854 3.21759 3.05313 3.18999 3.00938 3.15777 3.11620 3.20237 3.16239 3.16776 -2.87712 1.15045 1.28147 -0.97414 -0.78885 -3.04446 1.82200 -0.12392 -0.49278 -2.43871 -0.51613 1.51845 1.80670 -2.44191 -0.78644 1.07973 1.19819 3.06436 1.64751 -0.28783 -2.58909 1.75876 0.97567 3.07436 -0.88136 -1.04801 1.05068 -2.90503 0.12552 2.01430 -1.75104 0.13774 -2.27770 -0.34050 -0.26445 1.67275 -2.38531 1.64593 -0.84764 -0.47548 -2.72742 1.06220 -0.67147 1.18016 -2.46465 -0.61301 1.53849 -2.89306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001342 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.207783e-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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 20 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 17 14 16 26 19 18 20 21 22 24 25 27 27 28 31 30 31 1.3924 1.4122 1.4251 1.4785 1.0624 1.0225 1.4202 1.5431 0.9652 0.9875 1.7542 0.971 0.9906 0.9659 1.7325 0.9847 0.9889 1.7566 1.7325 0.9658 0.984 1.781 0.9656 0.9657 0.9712 1.7548 0.986 0.9649 1.809 0.9703 0.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 16 10 10 20 24 24 25 14 14 14 27 27 28 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 20 20 22 22 25 27 27 27 28 31 28 31 31 30 31 31 109.9002 110.2797 109.4632 108.5444 111.3671 107.248 117.1568 115.034 108.4738 101.1989 110.3647 105.7679 110.1577 108.1987 106.217 99.6655 104.6311 104.721 110.9492 105.398 101.2173 103.4672 104.8218 110.1139 104.7816 110.5427 102.1272 103.9368 120.9665 86.4172 106.9511 107.0291 128.3151 103.814 104.8471 103.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 17 11 13 13 19 23 26 5 5 17 11 13 13 19 23 6 7 9 12 14 16 20 27 31 6 7 9 12 14 16 20 27 13 11 29 17 26 19 21 26 29 13 11 29 17 26 19 21 26 9 29 1 3 1 4 3 1 1 9 29 1 3 1 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1532 176.4273 173.5634 174.4667 176.0008 173.0134 168.6445 168.3753 184.3658 174.9423 182.7578 172.4062 180.9085 178.544 183.4929 181.1979 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 6 6 6 16 16 16 12 12 18 18 8 8 16 16 24 24 24 25 25 25 14 14 27 27 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 26 26 29 29 29 29 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 27 28 31 27 28 31 30 31 30 31 10 22 10 22 14 28 31 14 28 31 9 30 9 30 9 -164.8329 65.9224 73.437 -55.8076 -45.187 -174.4317 104.3939 -7.0925 -28.2417 -139.7281 -29.5896 86.9913 103.5026 -139.9164 -45.0867 61.8288 68.616 175.5314 94.4187 -16.4634 -148.3181 100.7997 55.8966 176.1408 -50.4915 -60.0516 60.1926 -166.4397 7.213 115.4258 -100.2887 7.924 -130.5113 -19.5068 -15.1547 95.8498 -136.685 94.2796 -48.5839 -27.2479 -156.2833 60.8532 -38.4749 67.6088 -141.21 -35.1263 88.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326712731 PCM SMD-Coulomb. 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0.000000 4.085089 5.438839 3.760535 3.568758 4.234226 3.551080 4.858850 5.286846 4.273666 4.473326 5.961589 5.591669 3.109054 2.211837 6.356566 3.394901 5.066674 4.872181 4.405011 4.538040 5.054192 5.851153 1.754794 2.280609 2.176828 0.986040 0.000000 5.324127 6.713808 4.972230 4.963605 5.132743 4.261907 5.598467 5.491493 4.261253 5.649566 6.466418 5.898895 3.362268 2.400146 6.959074 3.673618 4.950394 4.603987 4.727943 5.160119 6.091328 6.867472 3.242184 3.711219 3.722434 0.964861 1.567800 0.000000 3.821670 4.959694 2.854531 4.428746 3.755594 3.465491 3.673512 6.788874 1.754186 5.879611 4.020968 3.413351 3.622324 3.111229 4.140302 4.526703 2.739835 3.144871 6.159949 6.283980 6.665410 7.136668 4.227197 4.250114 4.107417 2.775139 3.174958 3.498862 0.000000 2.942355 4.030832 1.891112 3.651471 3.101841 3.027730 3.087399 6.598846 2.198079 5.227678 3.637178 3.252265 3.533390 3.149611 3.677974 4.387379 3.095457 3.519865 5.950868 5.926765 6.075808 6.502987 3.877184 3.876925 3.574937 3.044353 3.194035 3.909832 0.970330 0.000000 3.928707 5.211522 3.146264 4.233420 3.824337 3.304987 3.957619 6.221778 2.217409 5.532227 4.544353 3.945874 3.151805 2.441505 4.814875 3.971552 3.150020 3.273008 5.537493 5.730547 6.253466 6.821716 3.593423 3.737284 3.613267 1.809002 2.299898 2.523438 0.979415 1.532781 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1152,-1.4893,-.8204;-.1726,-2.8685,-1.0032;.816,-.9237,-1.7189;-1.3921,-.9052,-1.0637;.2422,-1.1928,.5833;.0816,-.1999,.9252;1.1825,-1.483,.8609;-2.7512,.9154,3.2772;3.0802,1.0363,.4788;-2.8033,-1.0392,.1587;2.6066,-1.8019,1.3622;3.0129,-.8986,1.3747;-.1077,1.0936,1.4801;-.0276,1.7792,.7779;3.0945,-2.3,.6939;-1.0352,1.1519,1.8184;3.4455,.7789,1.3594;2.8518,1.1914,1.9998;-2.6864,1.1484,2.3428;-3.0407,.371,1.8545;-3.5365,-.9692,.7915;-3.5222,-1.8025,1.2792;-1.646,1.6687,-2.2571;-1.3044,1.61,-3.1585;-1.574,.7662,-1.9056;.1421,2.8737,-.5855;-.5301,2.5537,-1.2321;.0023,3.8227,-.4808;2.4109,1.3638,-1.1092;1.9488,.5424,-1.3398;1.6843,2.0007,-.9488; 0.4762460 0.3765971 0.3372703 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.91440226e-01 1.25633474e+00 1.51719273e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003156485 0.005744027 0.005111063 0.007084973 -0.007901748 -0.004521178 -0.004236543 0.005463902 -0.006635099 -0.006289360 -0.001157610 0.006703106 0.001774653 0.000480206 0.000645157 0.000733351 -0.003113421 -0.002452963 -0.003579593 -0.002969528 0.001835530 0.001402528 0.001782710 0.002705550 -0.001892587 0.000020584 -0.000661079 -0.003343365 -0.000867791 -0.004539080 0.002783536 0.000675982 -0.000092045 0.000156597 0.000353048 -0.000279869 -0.000397075 0.002985791 0.002258754 -0.000244697 0.000426563 -0.000282774 0.000462473 -0.000917100 -0.002659344 -0.000045426 0.000751620 -0.001351979 0.002156392 0.001789360 -0.001303369 -0.000267179 0.000406925 0.003558149 -0.002204345 0.000178052 0.000735940 0.000506331 -0.002094701 -0.000292073 -0.000726873 -0.000585035 0.003460421 0.003503011 0.000976847 -0.001202328 -0.002406701 0.001163095 0.001248874 -0.001021758 -0.000325489 -0.003333836 0.004802104 -0.002824435 0.001600485 0.001572366 0.000907470 -0.001057489 -0.000829748 -0.000670337 0.000192126 -0.001676788 0.001919393 0.000979674 0.000321383 0.002796363 -0.001833789 0.000921816 -0.004691645 -0.001434952 -0.002175959 -0.000703095 0.002898419 0.007901748 0.002713781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03847058066 -1013.03847117090 -0.000000590247 -1013.03847117184 -0.000000000932 -1013.03847117798 -0.000000006142 -1013.03847117811 -0.000000000136 -1013.03847117815 -0.000000000032 -1013.03847118 6 1.009739492093e+03 -4.556397570324e+03 1.455610953807e+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) PT35555.400S Fri Sep 30 00:24:38 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.963209 -0.413512 -0.421389 -0.451602 -0.984643 0.596146 0.600836 0.326397 0.385259 0.288824 -0.783041 0.449185 -0.901682 0.469746 0.325709 0.500362 -0.681611 0.297485 -0.766971 0.436057 -0.561940 0.296200 -0.595917 0.298722 0.315995 -0.809886 0.447379 0.343634 -0.660719 0.296801 0.394968 -0.00000 -24.66596 -24.65608 -24.65092 -19.16044 -19.13473 -19.13453 -19.13322 -19.13268 -19.12809 -19.12571 -19.12406 -19.12067 -6.87533 -1.21521 -1.17387 -1.16680 -1.06235 -1.03079 -1.02647 -1.02455 -1.01967 -1.01381 -1.01063 -1.00414 -0.99991 -0.60126 -0.58026 -0.55438 -0.54954 -0.54181 -0.54044 -0.53912 -0.53776 -0.53219 -0.53064 -0.52224 -0.51268 -0.50369 -0.44702 -0.44028 -0.43698 -0.43051 -0.42272 -0.41545 -0.40945 -0.40452 -0.40125 -0.39956 -0.39637 -0.38701 -0.38193 -0.37801 -0.36816 -0.33792 -0.33302 -0.33245 -0.33145 -0.33077 -0.32487 -0.32332 -0.31895 -0.00693 0.01754 0.02074 0.02593 0.05999 0.06107 0.06534 0.07498 0.08965 0.10485 0.10738 0.11116 0.12351 0.12890 0.13378 0.13577 0.14190 0.14481 0.15120 0.15950 0.16608 0.16733 0.17284 0.17815 0.17917 0.18127 0.18978 0.19282 0.19544 0.20525 0.21536 0.22236 0.22331 0.23071 0.23225 0.24333 0.24534 0.24927 0.25022 0.25749 0.26300 0.26558 0.26935 0.27126 0.27807 0.28046 0.28401 0.29280 0.29525 0.29633 0.30032 0.30620 0.31086 0.31476 0.32557 0.32601 0.32991 0.34558 0.35021 0.36141 0.38082 0.38490 0.39104 0.40280 0.41165 0.43401 0.44497 0.45676 0.45879 0.47478 0.49285 0.50355 0.50734 0.51266 0.51823 0.52603 0.54005 0.54831 0.56036 0.56724 0.57296 0.58156 0.58951 0.60127 0.60988 0.61325 0.62565 0.63602 0.64382 0.65782 0.66823 0.68797 0.69944 0.71421 0.73321 0.78473 0.92455 0.94886 0.95664 0.96821 0.97541 0.98225 0.98817 0.99299 0.99980 1.00340 1.01044 1.01940 1.02990 1.03490 1.05233 1.06601 1.06737 1.07272 1.09005 1.09381 1.09629 1.10186 1.10415 1.11731 1.12829 1.13777 1.15575 1.18437 1.20686 1.22863 1.24135 1.25078 1.26480 1.27717 1.28137 1.28989 1.30542 1.30813 1.32312 1.32602 1.33550 1.34440 1.35980 1.36419 1.37269 1.38283 1.38656 1.39005 1.39438 1.40504 1.40829 1.42126 1.43406 1.43600 1.44765 1.45572 1.45704 1.46596 1.47963 1.49191 1.50719 1.51761 1.53836 1.54565 1.58227 1.59631 1.60811 1.61275 1.62777 1.63404 1.63822 1.64303 1.65458 1.67148 1.69316 1.72100 1.72679 1.73309 1.76395 1.77171 1.78980 1.80416 1.83707 1.87102 1.90753 1.96728 2.00246 2.02017 2.02518 2.02911 2.03454 2.04136 2.05041 2.09109 2.10838 2.18669 2.20911 2.24068 2.26155 2.28184 2.30857 2.32829 2.33462 2.36944 2.38861 2.39477 2.40804 2.43015 2.44236 2.47069 2.56311 2.59418 2.60199 2.62359 2.64320 2.64645 2.69765 2.70593 2.71606 2.73651 2.74765 2.76529 2.78238 2.78885 2.83039 2.86772 2.90605 2.93291 3.07392 3.07477 3.07733 3.10036 3.10343 3.10843 3.11430 3.12668 3.13567 3.14069 3.14792 3.14901 3.16820 3.16956 3.17647 3.23634 3.24771 3.28807 3.29943 3.30258 3.31283 3.32226 3.32426 3.32960 3.33870 3.37046 3.48013 3.61205 3.67380 3.68997 3.70637 3.70970 3.71652 3.72929 3.73780 3.76958 3.80019 3.80720 3.81788 3.82770 3.83187 3.84950 3.88182 3.88605 3.89652 3.90484 3.91620 3.92741 3.93603 3.94231 3.94957 3.95347 3.96347 3.97083 4.08121 4.22718 4.24924 4.38497 4.64333 4.64981 4.98711 4.99635 5.00016 5.01225 5.01833 5.02768 5.03197 5.06437 5.12525 5.36149 5.38078 5.39020 5.39991 5.40915 5.43029 5.45496 5.47212 5.58714 5.63100 5.64070 5.64768 5.66472 5.66910 5.68016 5.68563 5.75272 5.82770 6.32516 6.34367 6.36602 6.40495 6.44590 6.45064 6.54475 6.64426 6.66612 14.55428 49.87637 49.88214 49.89092 49.89850 49.90579 49.91746 49.94662 49.95045 49.97616 66.82892 66.84035 66.85497 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.968709 -0.402978 -0.407934 -0.428360 -0.931870 0.596145 0.591808 0.322883 0.375527 0.319766 -0.766384 0.433996 -0.889287 0.453924 0.327370 0.483436 -0.676564 0.297881 -0.757075 0.432364 -0.643694 0.309382 -0.654446 0.315761 0.333601 -0.793543 0.428820 0.352818 -0.683093 0.307154 0.383881 -0.00000 -6.94145165e-01 1.13209669e+00 9.73957540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7643 2.8775 2.4756 4.1858 -103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972 -18.7714 6.9543 11.8171 -0.0665 -7.7313 -7.5972 -15.7637 72.0601 6.2295 2.9066 -73.9606 16.3818 -53.2986 19.6584 2.4063 27.5128 -2571.1511 -1148.8952 -782.8268 -59.9197 -137.5383 12.6143 -64.1135 -82.2535 -13.8012 -558.9019 -509.0990 -425.3387 -4.1944 -15.0085 32.4684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0384712 4.062E-9 9.435E-6 6.9545163,-7.4360014,0.4814851,-6.8501642,9.1201389,5.6785396 C01 [X(B1F3H18O9)] -0.4023171 0.7426967 1.4137242 0.000021229 -0.000006466 -0.000009726 -0.000006243 0.000015707 -0.000003997 -0.000004748 0.000005321 -0.000006733 -0.000000600 0.000002058 -0.000001981 -0.000010214 -0.000007097 0.000020547 0.000006931 -0.000006750 -0.000009236 0.000015136 0.000009105 -0.000026466 0.000001872 -0.000009948 0.000000137 0.000005270 0.000000798 0.000000259 0.000005569 -0.000005233 -0.000006189 -0.000015559 -0.000000744 -0.000001102 -0.000007263 0.000018636 0.000002827 0.000009322 0.000018801 0.000022548 -0.000015979 -0.000010713 -0.000005578 0.000000693 0.000009939 -0.000000791 -0.000002090 -0.000005566 -0.000001216 -0.000008289 -0.000003835 0.000010830 -0.000004023 0.000008475 0.000001364 0.000010410 -0.000005461 -0.000004951 0.000005629 -0.000017106 0.000007985 -0.000004742 -0.000005470 -0.000013481 0.000012555 0.000004728 -0.000002192 -0.000002001 -0.000013225 0.000007749 0.000004131 0.000000541 -0.000002156 0.000001784 -0.000000233 -0.000004965 0.000006262 0.000005154 -0.000021774 -0.000001221 -0.000007003 0.000015618 -0.000006475 -0.000007339 0.000011708 -0.000006203 0.000010353 0.000013860 -0.000000185 0.000006132 0.000003153 -0.000010957 -0.000003559 0.000003953 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.498,-1.3523,-.8231;1.3194,-2.3949,-1.2437;-.1494,-.7715,-1.9357;-.495,-1.8378,.0765;1.3051,-.3549,-.0884;.7788,.3591,.4963;2.0017,.1378,-.6518;.5381,.352,4.3359;.6545,2.8426,-1.6337;-.1042,-2.2864,1.8512;3.0244,.9989,-1.4223;2.5434,1.8628,-1.4806;.1695,1.3466,1.3153;-.7251,1.5695,.9694;3.111,.6847,-2.3316;.0294,.9589,2.2141;1.5164,3.2547,-1.3837;1.4356,3.4348,-.4383;-.1951,.164,3.737;-.086,-.7792,3.4786;.0006,-2.4262,2.8064;.8934,-2.7797,2.9079;-3.1251,-.7449,.1176;-3.5411,-.9475,-.7301;-2.2512,-1.1661,.0716;-2.293,1.851,.2292;-2.7097,.9575,.2084;-2.9324,2.4502,.6331;-.8085,2.0004,-2.1107;-.5417,1.0678,-2.1346;-1.3949,2.0531,-1.3281; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 9Agua-BF3 CONF133 water 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.498,-1.3522,-.8231;1.3194,-2.3949,-1.2437;-.1494,-.7715,-1.9357;-.495,-1.8378,.0765;1.3051,-.3549,-.0884;.7788,.3591,.4963;2.0017,.1378,-.6518;.5381,.352,4.3359;.6545,2.8426,-1.6337;-.1042,-2.2864,1.8512;3.0244,.9989,-1.4223;2.5434,1.8628,-1.4806;.1695,1.3466,1.3153;-.7251,1.5695,.9694;3.111,.6847,-2.3316;.0294,.9589,2.2141;1.5164,3.2547,-1.3837;1.4356,3.4348,-.4383;-.1951,.164,3.737;-.086,-.7792,3.4786;.0006,-2.4262,2.8064;.8934,-2.7797,2.9079;-3.1251,-.7449,.1176;-3.5411,-.9475,-.7301;-2.2512,-1.1661,.0716;-2.293,1.851,.2292;-2.7097,.9575,.2084;-2.9324,2.4502,.6331;-.8085,2.0004,-2.1107;-.5417,1.0678,-2.1346;-1.3949,2.0531,-1.3281; Optimization 9Agua-BF3 CONF133 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF133/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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 20 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 17 14 16 26 19 18 20 21 22 24 25 27 27 28 31 30 31 1.3924 1.4122 1.4251 1.4785 1.0624 1.0225 1.4202 1.5431 0.9652 0.9875 1.7542 0.971 0.9906 0.9659 1.7325 0.9847 0.9889 1.7566 1.7325 0.9658 0.984 1.781 0.9656 0.9657 0.9712 1.7548 0.986 0.9649 1.809 0.9703 0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 16 10 10 20 24 24 25 14 14 14 27 27 28 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 20 20 22 22 25 27 27 27 28 31 28 31 31 30 31 31 109.9002 110.2797 109.4632 108.5444 111.3671 107.248 117.1568 115.034 108.4738 101.1989 110.3647 105.7679 110.1577 108.1987 106.217 99.6655 104.6311 104.721 110.9492 105.398 101.2173 103.4672 104.8218 110.1139 104.7816 110.5427 102.1272 103.9368 120.9665 86.4172 106.9511 107.0291 128.3151 103.814 104.8471 103.6523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 17 11 13 13 19 23 26 5 5 17 11 13 13 19 23 26 6 7 9 12 14 16 20 27 31 6 7 9 12 14 16 20 27 31 13 11 29 17 26 19 21 26 29 13 11 29 17 26 19 21 26 29 9 29 1 3 1 4 3 1 1 9 29 1 3 1 4 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1532 176.4273 173.5634 174.4667 176.0008 173.0134 168.6445 168.3753 184.3658 174.9423 182.7578 172.4062 180.9085 178.544 183.4929 181.1979 181.5057 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 6 6 6 16 16 16 12 12 18 18 8 8 16 16 24 24 24 25 25 25 14 14 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 26 26 29 29 29 29 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 27 28 31 27 28 31 30 31 30 31 10 22 10 22 14 28 31 14 28 31 9 30 9 30 9 30 -164.8329 65.9224 73.437 -55.8076 -45.187 -174.4317 104.3939 -7.0925 -28.2417 -139.7281 -29.5896 86.9913 103.5026 -139.9164 -45.0867 61.8288 68.616 175.5314 94.4187 -16.4634 -148.3181 100.7997 55.8966 176.1408 -50.4915 -60.0516 60.1926 -166.4397 7.213 115.4258 -100.2887 7.924 -130.5113 -19.5068 -15.1547 95.8498 -136.685 94.2796 -48.5839 -27.2479 -156.2833 60.8532 -38.4749 67.6088 -141.21 -35.1263 88.1649 -165.7513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00040 0.00062 0.00069 0.00129 0.00143 0.00245 0.00271 0.00355 0.00397 0.00489 0.00505 0.00558 0.00631 0.00715 0.00777 0.00839 0.00916 0.00945 0.01019 0.01031 0.01073 0.01118 0.01302 0.01324 0.01378 0.01391 0.01428 0.01498 0.01595 0.01648 0.01703 0.01781 0.01916 0.01994 0.02070 0.02122 0.02133 0.02211 0.02368 0.02586 0.02750 0.02921 0.03257 0.03350 0.03888 0.04352 0.04803 0.05193 0.06026 0.06459 0.06660 0.06703 0.07041 0.07447 0.07718 0.08404 0.08775 0.09923 0.10933 0.14427 0.15272 0.19264 0.20937 0.26991 0.28209 0.28788 0.35212 0.36687 0.39142 0.42781 0.43638 0.44081 0.44668 0.45705 0.46191 0.47036 0.49299 0.49802 0.49934 0.52432 0.52452 0.52521 0.52602 0.52668 0.52838 0.84623 1.07758 Angle between quadratic step and forces= 68.64 degrees. 1 2 3 0.00164973 0.00000242 0.00000000 0.00000180 0.00000063 0.00000063 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 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 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 2.63130 2.66871 2.69302 2.79392 2.00762 1.93217 2.68384 2.91602 1.82393 1.86606 3.31493 1.83502 1.87188 1.82528 3.27393 1.86081 1.86876 3.31947 3.27393 1.82508 1.85945 3.36560 1.82465 1.82492 1.83529 3.31608 1.86335 1.82332 3.41852 1.83366 1.85083 1.91812 1.92474 1.91049 1.89446 1.94372 1.87183 2.04477 2.00772 1.89323 1.76625 1.92623 1.84600 1.92261 1.88842 1.85384 1.73949 1.82616 1.82773 1.93643 1.83954 1.76657 1.80584 1.82949 1.92185 1.82878 1.92933 1.78246 1.81404 2.11126 1.50827 1.86665 1.86801 2.23952 1.81190 1.82993 1.80907 3.14368 3.10936 3.07924 3.02925 3.04502 3.07179 3.01965 2.94340 2.93870 3.21779 3.05332 3.18973 3.00906 3.15745 3.11618 3.20255 3.16250 3.16787 -2.87688 1.15056 1.28172 -0.97403 -0.78866 -3.04441 1.82202 -0.12379 -0.49291 -2.43872 -0.51644 1.51829 1.80646 -2.44200 -0.78691 1.07912 1.19758 3.06360 1.64792 -0.28734 -2.58864 1.75929 0.97558 3.07424 -0.88124 -1.04810 1.05056 -2.90492 0.12589 2.01456 -1.75037 0.13830 -2.27785 -0.34046 -0.26450 1.67289 -2.38560 1.64549 -0.84795 -0.47556 -2.72766 1.06209 -0.67151 1.18000 -2.46458 -0.61307 1.53877 -2.89291 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00000 0.00000 0.00009 -0.00065 0.00040 0.00180 -0.00156 -0.00001 0.00001 -0.00031 0.00000 0.00010 -0.00000 -0.00114 0.00001 -0.00006 0.00058 0.00060 -0.00002 0.00001 -0.00009 0.00001 0.00001 0.00000 0.00015 0.00001 0.00001 -0.00050 -0.00000 -0.00001 0.00005 0.00004 -0.00006 -0.00002 -0.00002 0.00001 -0.00028 -0.00018 -0.00009 0.00092 0.00034 0.00010 -0.00042 -0.00025 -0.00010 0.00011 0.00017 0.00133 0.00030 -0.00000 0.00028 0.00006 -0.00001 -0.00191 -0.00006 -0.00107 -0.00045 -0.00106 -0.00183 -0.00063 -0.00009 0.00193 0.00135 -0.00019 0.00196 -0.00003 -0.00005 0.00021 -0.00012 0.00034 0.00069 0.00015 -0.00030 0.00021 -0.00008 -0.00019 0.00004 0.00084 0.00084 0.00007 -0.00002 -0.00061 -0.00054 -0.00022 -0.00055 0.00007 -0.00055 0.00006 -0.00053 0.00008 -0.00067 -0.00142 -0.00013 -0.00089 0.00058 0.00004 -0.00008 -0.00062 0.00220 0.00275 0.00310 0.00366 -0.00010 -0.00034 -0.00071 -0.00096 0.00119 -0.00099 -0.00070 0.00158 -0.00060 -0.00031 -0.00255 -0.00198 -0.00408 -0.00351 -0.00026 -0.00104 0.00003 -0.00075 -0.00050 0.00233 -0.00109 -0.00110 0.00173 -0.00169 -0.00008 0.00010 0.00126 0.00144 -0.00263 -0.00245 -0.00009 -0.00000 0.00000 0.00009 -0.00065 0.00040 0.00180 -0.00156 -0.00001 0.00001 -0.00031 0.00000 0.00010 -0.00000 -0.00114 0.00001 -0.00006 0.00058 0.00060 -0.00002 0.00001 -0.00009 0.00001 0.00001 0.00000 0.00015 0.00001 0.00001 -0.00050 -0.00000 -0.00001 0.00005 0.00004 -0.00006 -0.00002 -0.00002 0.00001 -0.00028 -0.00019 -0.00009 0.00092 0.00034 0.00010 -0.00042 -0.00025 -0.00010 0.00010 0.00017 0.00133 0.00030 -0.00000 0.00028 0.00006 -0.00001 -0.00191 -0.00006 -0.00107 -0.00045 -0.00106 -0.00183 -0.00063 -0.00010 0.00193 0.00134 -0.00020 0.00196 -0.00003 -0.00005 0.00021 -0.00012 0.00034 0.00069 0.00015 -0.00030 0.00021 -0.00008 -0.00019 0.00005 0.00084 0.00084 0.00007 -0.00002 -0.00061 -0.00054 -0.00022 -0.00055 0.00007 -0.00055 0.00006 -0.00053 0.00008 -0.00067 -0.00142 -0.00013 -0.00089 0.00058 0.00004 -0.00008 -0.00062 0.00220 0.00275 0.00310 0.00366 -0.00010 -0.00034 -0.00071 -0.00096 0.00119 -0.00099 -0.00069 0.00158 -0.00060 -0.00031 -0.00255 -0.00198 -0.00408 -0.00351 -0.00026 -0.00104 0.00003 -0.00075 -0.00050 0.00232 -0.00109 -0.00110 0.00173 -0.00169 -0.00008 0.00010 0.00126 0.00144 -0.00263 -0.00245 2.63121 2.66871 2.69302 2.79401 2.00697 1.93257 2.68565 2.91446 1.82392 1.86607 3.31462 1.83502 1.87198 1.82528 3.27279 1.86082 1.86870 3.32005 3.27453 1.82505 1.85947 3.36551 1.82466 1.82492 1.83529 3.31623 1.86336 1.82333 3.41801 1.83366 1.85082 1.91817 1.92478 1.91043 1.89444 1.94371 1.87184 2.04449 2.00754 1.89314 1.76717 1.92657 1.84610 1.92220 1.88817 1.85374 1.73960 1.82633 1.82905 1.93673 1.83954 1.76685 1.80591 1.82948 1.91994 1.82872 1.92826 1.78201 1.81298 2.10943 1.50764 1.86655 1.86994 2.24086 1.81170 1.83189 1.80904 3.14363 3.10957 3.07912 3.02960 3.04570 3.07194 3.01935 2.94361 2.93862 3.21760 3.05336 3.19057 3.00989 3.15752 3.11616 3.20194 3.16196 3.16765 -2.87742 1.15063 1.28117 -0.97397 -0.78919 -3.04432 1.82135 -0.12521 -0.49304 -2.43960 -0.51585 1.51832 1.80638 -2.44262 -0.78471 1.08187 1.20068 3.06726 1.64782 -0.28768 -2.58935 1.75833 0.97677 3.07325 -0.88194 -1.04652 1.04996 -2.90523 0.12335 2.01258 -1.75445 0.13479 -2.27811 -0.34149 -0.26447 1.67215 -2.38611 1.64781 -0.84904 -0.47667 -2.72593 1.06040 -0.67160 1.18009 -2.46332 -0.61163 1.53614 -2.89536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.008459 0.001649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325007e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.0282441124 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) -0.0325336327 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392425 0.000000 1.412221 2.296058 0.000000 1.425084 2.311982 2.303338 0.000000 1.478477 2.344492 2.387826 2.337995 0.000000 2.179080 3.302216 2.838032 2.573918 1.062384 0.000000 2.123835 2.688961 2.665024 3.265949 1.022460 1.691888 0.000000 5.433329 6.268015 6.408423 4.899502 4.545543 3.847127 5.202357 0.000000 4.275267 5.293886 3.714661 5.113841 3.610380 3.274060 3.177187 6.469259 0.000000 2.896058 3.408372 4.078982 1.871835 3.078742 3.100685 4.071398 3.680677 6.247091 0.000000 3.502816 3.802197 3.670268 4.762236 2.562842 3.022097 1.543093 6.305262 3.010029 5.594355 0.000000 3.866864 4.436491 3.794423 5.034919 2.896546 3.046799 1.988984 6.335205 2.133333 5.943610 0.990554 0.000000 3.458940 4.676500 3.893186 3.480875 2.480899 1.420230 2.947412 3.201417 3.342032 3.682514 3.970586 3.703861 0.000000 3.639467 4.979433 3.775116 3.529882 2.990641 1.987597 3.480413 3.796183 3.209337 4.003918 4.483823 4.095302 0.984697 0.000000 3.640437 3.725257 3.592699 5.016449 3.061721 3.679946 2.086011 7.154370 3.343274 6.054806 0.965897 1.560173 4.731777 5.137590 0.000000 3.845190 4.986853 4.499700 3.558899 2.941922 1.967805 3.574554 2.264692 4.329486 3.268224 4.711186 4.559421 0.988905 1.578437 5.498613 0.000000 4.751365 5.654788 4.391992 5.666658 3.840814 3.530270 3.238258 6.488141 0.987478 6.617763 2.713766 1.732492 3.569217 3.660755 3.169535 4.519560 0.000000 4.893135 5.886208 4.737822 5.638427 3.808038 3.280923 3.352014 5.753375 1.545851 6.351738 3.070212 2.187384 3.006388 3.182663 3.735509 3.891387 0.965789 0.000000 4.855316 5.800834 5.749564 4.182915 4.141693 3.389551 4.907977 0.965180 6.061435 3.093369 6.138483 6.132631 2.719666 3.149011 6.930329 1.732491 6.221242 5.548943 0.000000 4.378811 5.185189 5.414704 3.586418 3.852077 3.307238 4.717982 1.550526 6.308756 2.218201 6.070826 6.203835 3.043725 3.495829 6.791320 2.152437 6.517814 5.951029 0.983980 0.000000 3.817608 4.259573 5.024807 2.836289 3.791007 3.701387 4.747366 3.216618 6.921092 0.971050 6.225464 6.575700 4.060302 4.457240 6.763979 3.436596 7.219924 6.851148 2.759211 1.780997 0.000000 4.014238 4.191108 5.346117 3.291150 3.876418 3.959934 4.734050 3.460210 7.231331 1.534588 6.129360 6.598034 4.481819 5.029195 6.661224 3.899298 7.430999 7.078867 3.246138 2.299350 0.965565 0.000000 3.792182 4.932505 3.615492 2.848478 4.452122 4.074680 5.258831 5.693593 5.497533 3.808943 6.574893 6.441025 4.082144 3.441325 6.850680 4.153267 6.308308 6.211236 4.744676 4.531440 4.452742 5.298556 0.000000 4.060365 5.097391 3.603904 3.274459 4.924260 4.676814 5.648555 6.632715 5.725745 4.502055 6.882840 6.744034 4.818205 4.141698 7.034155 5.005103 6.607851 6.637540 5.690912 5.447844 5.218936 6.021344 0.965704 0.000000 2.897112 3.998703 2.933071 1.880326 3.651137 3.418688 4.506710 5.316832 5.236462 3.005312 5.895013 5.879784 3.704071 3.258620 6.160712 3.782429 5.987999 5.917811 4.408153 4.055251 3.760006 4.531727 0.971192 1.534396 0.000000 4.376959 5.766020 4.019868 4.106507 4.232404 3.425353 4.706971 5.208364 3.625127 4.953805 5.632840 5.129772 2.738271 1.756589 6.092721 3.182687 4.368466 4.105689 4.421806 4.727288 5.495193 6.226702 2.728321 3.210826 3.021466 0.000000 4.085089 5.438839 3.760535 3.568758 4.234226 3.551080 4.858850 5.286846 4.273666 4.473326 5.961589 5.591669 3.109054 2.211837 6.356566 3.394901 5.066674 4.872181 4.405011 4.538040 5.054192 5.851153 1.754794 2.280609 2.176828 0.986040 0.000000 5.324127 6.713808 4.972230 4.963605 5.132743 4.261907 5.598467 5.491493 4.261253 5.649566 6.466418 5.898895 3.362268 2.400146 6.959074 3.673618 4.950394 4.603987 4.727943 5.160119 6.091328 6.867472 3.242184 3.711219 3.722434 0.964861 1.567800 0.000000 3.821670 4.959694 2.854531 4.428746 3.755594 3.465491 3.673512 6.788874 1.754186 5.879611 4.020968 3.413351 3.622324 3.111229 4.140302 4.526703 2.739835 3.144871 6.159949 6.283980 6.665410 7.136668 4.227197 4.250114 4.107417 2.775139 3.174958 3.498862 0.000000 2.942355 4.030832 1.891112 3.651471 3.101841 3.027730 3.087399 6.598846 2.198079 5.227678 3.637178 3.252265 3.533390 3.149611 3.677974 4.387379 3.095457 3.519865 5.950868 5.926765 6.075808 6.502987 3.877184 3.876925 3.574937 3.044353 3.194035 3.909832 0.970330 0.000000 3.928707 5.211522 3.146264 4.233420 3.824337 3.304987 3.957619 6.221778 2.217409 5.532227 4.544353 3.945874 3.151805 2.441505 4.814875 3.971552 3.150020 3.273008 5.537493 5.730547 6.253466 6.821716 3.593423 3.737284 3.613267 1.809002 2.299898 2.523438 0.979415 1.532781 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1152,-1.4893,-.8204;-.1726,-2.8685,-1.0032;.816,-.9237,-1.7189;-1.3921,-.9052,-1.0637;.2422,-1.1928,.5833;.0816,-.1999,.9252;1.1825,-1.483,.8609;-2.7512,.9154,3.2772;3.0802,1.0363,.4788;-2.8033,-1.0392,.1587;2.6066,-1.8019,1.3622;3.0129,-.8986,1.3747;-.1077,1.0936,1.4801;-.0276,1.7792,.7779;3.0945,-2.3,.6939;-1.0352,1.1519,1.8184;3.4455,.7789,1.3594;2.8518,1.1914,1.9998;-2.6864,1.1484,2.3428;-3.0407,.371,1.8545;-3.5365,-.9692,.7915;-3.5222,-1.8025,1.2792;-1.646,1.6687,-2.2571;-1.3044,1.61,-3.1585;-1.574,.7662,-1.9056;.1421,2.8737,-.5855;-.5301,2.5537,-1.2321;.0023,3.8227,-.4808;2.4109,1.3638,-1.1092;1.9488,.5424,-1.3398;1.6843,2.0007,-.9488; 0.4762460 0.3765971 0.3372703 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= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03847117813 -1013.03847118 1 1.009739495293e+03 -4.556397591254e+03 1.455610971537e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.36D+01 1.17D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D+00 1.41D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.65D-02 2.12D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-04 8.43D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.75D-07 4.05D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.53D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.86D-13 4.98D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.23D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 535 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.831 -0.629 118.710 1.123 2.018 112.874 106.414 -0.830 112.272 -0.238 1.770 106.475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10509.200S Fri Sep 30 00:46:34 2022 -24.66596 -24.65608 -24.65092 -19.16044 -19.13473 -19.13453 -19.13322 -19.13268 -19.12809 -19.12571 -19.12406 -19.12067 -6.87533 -1.21521 -1.17387 -1.16680 -1.06235 -1.03079 -1.02647 -1.02455 -1.01967 -1.01381 -1.01063 -1.00414 -0.99991 -0.60126 -0.58026 -0.55438 -0.54954 -0.54181 -0.54044 -0.53912 -0.53776 -0.53219 -0.53064 -0.52224 -0.51268 -0.50369 -0.44702 -0.44028 -0.43698 -0.43051 -0.42272 -0.41545 -0.40945 -0.40452 -0.40125 -0.39956 -0.39637 -0.38701 -0.38193 -0.37801 -0.36816 -0.33792 -0.33302 -0.33245 -0.33145 -0.33077 -0.32487 -0.32332 -0.31895 -0.00693 0.01754 0.02074 0.02593 0.05999 0.06107 0.06534 0.07498 0.08965 0.10485 0.10738 0.11116 0.12351 0.12890 0.13378 0.13577 0.14190 0.14481 0.15120 0.15950 0.16608 0.16733 0.17284 0.17815 0.17917 0.18127 0.18978 0.19282 0.19544 0.20525 0.21536 0.22236 0.22331 0.23071 0.23225 0.24333 0.24534 0.24927 0.25022 0.25749 0.26300 0.26558 0.26935 0.27126 0.27807 0.28046 0.28401 0.29280 0.29525 0.29633 0.30032 0.30620 0.31086 0.31476 0.32557 0.32601 0.32991 0.34558 0.35021 0.36141 0.38082 0.38490 0.39104 0.40280 0.41165 0.43401 0.44497 0.45676 0.45879 0.47478 0.49285 0.50355 0.50734 0.51266 0.51823 0.52603 0.54005 0.54831 0.56036 0.56724 0.57296 0.58156 0.58951 0.60127 0.60988 0.61325 0.62565 0.63602 0.64382 0.65782 0.66823 0.68797 0.69944 0.71421 0.73321 0.78473 0.92455 0.94886 0.95664 0.96821 0.97541 0.98225 0.98817 0.99299 0.99980 1.00340 1.01044 1.01940 1.02990 1.03490 1.05233 1.06601 1.06737 1.07272 1.09005 1.09381 1.09629 1.10186 1.10415 1.11731 1.12829 1.13777 1.15575 1.18437 1.20686 1.22863 1.24135 1.25078 1.26480 1.27717 1.28137 1.28989 1.30542 1.30813 1.32312 1.32602 1.33550 1.34440 1.35980 1.36419 1.37269 1.38283 1.38656 1.39005 1.39438 1.40504 1.40829 1.42126 1.43406 1.43600 1.44765 1.45572 1.45704 1.46596 1.47963 1.49191 1.50719 1.51761 1.53836 1.54565 1.58227 1.59631 1.60811 1.61275 1.62777 1.63404 1.63822 1.64303 1.65458 1.67148 1.69316 1.72100 1.72679 1.73309 1.76395 1.77171 1.78980 1.80416 1.83707 1.87102 1.90753 1.96728 2.00246 2.02017 2.02518 2.02911 2.03454 2.04136 2.05041 2.09109 2.10838 2.18669 2.20911 2.24068 2.26155 2.28184 2.30857 2.32829 2.33462 2.36944 2.38861 2.39477 2.40804 2.43015 2.44236 2.47069 2.56311 2.59418 2.60199 2.62359 2.64320 2.64645 2.69765 2.70593 2.71606 2.73651 2.74765 2.76529 2.78238 2.78885 2.83039 2.86772 2.90605 2.93291 3.07392 3.07477 3.07733 3.10036 3.10343 3.10843 3.11430 3.12668 3.13567 3.14069 3.14792 3.14901 3.16820 3.16956 3.17647 3.23634 3.24771 3.28807 3.29943 3.30258 3.31283 3.32226 3.32426 3.32960 3.33870 3.37046 3.48013 3.61205 3.67380 3.68997 3.70637 3.70970 3.71652 3.72929 3.73780 3.76958 3.80019 3.80720 3.81788 3.82770 3.83187 3.84950 3.88182 3.88605 3.89652 3.90484 3.91620 3.92741 3.93603 3.94231 3.94957 3.95347 3.96347 3.97083 4.08121 4.22718 4.24924 4.38497 4.64333 4.64981 4.98711 4.99635 5.00016 5.01225 5.01833 5.02768 5.03197 5.06437 5.12525 5.36149 5.38078 5.39020 5.39991 5.40915 5.43029 5.45496 5.47212 5.58714 5.63100 5.64070 5.64768 5.66472 5.66910 5.68016 5.68563 5.75272 5.82769 6.32516 6.34367 6.36602 6.40495 6.44590 6.45064 6.54475 6.64426 6.66612 14.55428 49.87637 49.88214 49.89092 49.89850 49.90579 49.91746 49.94662 49.95045 49.97616 66.82892 66.84035 66.85497 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.968709 -0.402978 -0.407934 -0.428360 -0.931870 0.596146 0.591808 0.322883 0.375527 0.319766 -0.766384 0.433996 -0.889286 0.453924 0.327370 0.483436 -0.676564 0.297881 -0.757076 0.432364 -0.643694 0.309382 -0.654446 0.315761 0.333601 -0.793544 0.428820 0.352818 -0.683093 0.307154 0.383881 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.968709 -0.402978 -0.407934 -0.428360 0.256084 -0.005018 0.048074 -0.003155 -0.001828 -0.014547 -0.005084 -0.011905 0.007942 -0.00000 -6.94144922e-01 1.13209665e+00 9.73957357e-01 1.14830974e+02 -6.28500597e-01 1.18710345e+02 1.12291259e+00 2.01759903e+00 1.12873661e+02 -9.0373 -0.0006 -0.0004 0.0004 7.8630 13.0022 20.4447 24.9451 32.1826 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 18.3718 24.8911 31.2612 34.4796 41.9048 49.1309 53.2521 59.4937 69.9756 78.3678 88.4493 102.0688 137.0582 145.9710 152.2276 161.0006 186.9630 209.3969 215.0887 228.3298 232.1195 234.1670 249.6568 253.8623 256.7830 262.3237 276.0740 292.3927 293.7630 300.1308 314.3019 351.0416 363.8286 384.6646 415.5165 430.4894 442.8154 460.0978 492.0265 498.0283 507.8060 512.2838 513.6836 540.3488 565.9480 636.4906 664.3850 694.3560 724.5946 739.0088 749.0632 824.0801 846.5833 875.5325 948.1949 971.2756 1031.7221 1043.1097 1229.3889 1326.1800 1590.4746 1603.8844 1606.9534 1619.6564 1624.1538 1630.5282 1635.0159 1651.9709 1719.5368 1984.4680 2681.8350 3272.2346 3305.7560 3350.4193 3355.4202 3413.6097 3421.6844 3524.4805 3693.4779 3708.8647 3725.0510 3818.7193 3820.4410 3828.8770 3831.0292 3834.0299 3835.9072 6.0217 5.4397 5.7177 6.2469 6.4486 5.6194 6.9734 6.2402 7.2603 5.8142 7.3963 6.8603 6.1995 6.4789 3.6719 3.4595 3.6466 3.6883 6.1022 1.8336 3.3846 1.7956 3.0566 1.4801 2.3419 3.8976 1.2946 1.1801 1.1654 4.5870 1.1141 3.5030 2.8338 1.8904 1.0946 1.1091 1.0770 1.1045 2.2939 3.1224 3.1713 1.4795 1.3960 1.3470 1.0919 1.0408 1.0557 1.0442 1.0828 2.3937 1.5568 1.0351 1.0537 1.0623 6.9156 10.1070 1.6436 2.2738 1.0842 1.0827 1.0801 1.0742 1.0774 1.0689 1.0737 1.0729 1.0698 1.0723 1.0579 1.1551 1.0771 1.0669 1.0689 1.0655 1.0658 1.0646 1.0681 1.0625 1.0551 1.0539 1.0670 1.0659 1.0666 1.0672 1.0733 1.0738 1.0674 0.0012 0.0020 0.0033 0.0044 0.0067 0.0080 0.0117 0.0130 0.0209 0.0210 0.0341 0.0421 0.0686 0.0813 0.0501 0.0528 0.0751 0.0953 0.1663 0.0563 0.1074 0.0580 0.1122 0.0562 0.0910 0.1580 0.0581 0.0594 0.0593 0.2434 0.0648 0.2543 0.2210 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.498,-1.3522,-.8231;1.3194,-2.3949,-1.2437;-.1494,-.7715,-1.9357;-.495,-1.8378,.0765;1.3051,-.3549,-.0884;.7788,.3591,.4963;2.0017,.1378,-.6518;.5381,.352,4.3359;.6545,2.8426,-1.6337;-.1042,-2.2864,1.8512;3.0244,.9989,-1.4223;2.5434,1.8628,-1.4806;.1695,1.3466,1.3153;-.7251,1.5695,.9694;3.111,.6847,-2.3316;.0294,.9589,2.2141;1.5164,3.2547,-1.3837;1.4356,3.4348,-.4383;-.1951,.164,3.737;-.086,-.7792,3.4786;.0006,-2.4262,2.8064;.8934,-2.7797,2.9079;-3.1251,-.7449,.1176;-3.5411,-.9475,-.7301;-2.2512,-1.1661,.0716;-2.293,1.851,.2292;-2.7097,.9575,.2084;-2.9324,2.4502,.6331;-.8085,2.0004,-2.1107;-.5417,1.0678,-2.1346;-1.3949,2.0531,-1.3281; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF133 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1078.0282441124 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) -0.0325336327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392425 0.000000 1.412221 2.296058 0.000000 1.425084 2.311982 2.303338 0.000000 1.478477 2.344492 2.387826 2.337995 0.000000 2.179080 3.302216 2.838032 2.573918 1.062384 0.000000 2.123835 2.688961 2.665024 3.265949 1.022460 1.691888 0.000000 5.433329 6.268015 6.408423 4.899502 4.545543 3.847127 5.202357 0.000000 4.275267 5.293886 3.714661 5.113841 3.610380 3.274060 3.177187 6.469259 0.000000 2.896058 3.408372 4.078982 1.871835 3.078742 3.100685 4.071398 3.680677 6.247091 0.000000 3.502816 3.802197 3.670268 4.762236 2.562842 3.022097 1.543093 6.305262 3.010029 5.594355 0.000000 3.866864 4.436491 3.794423 5.034919 2.896546 3.046799 1.988984 6.335205 2.133333 5.943610 0.990554 0.000000 3.458940 4.676500 3.893186 3.480875 2.480899 1.420230 2.947412 3.201417 3.342032 3.682514 3.970586 3.703861 0.000000 3.639467 4.979433 3.775116 3.529882 2.990641 1.987597 3.480413 3.796183 3.209337 4.003918 4.483823 4.095302 0.984697 0.000000 3.640437 3.725257 3.592699 5.016449 3.061721 3.679946 2.086011 7.154370 3.343274 6.054806 0.965897 1.560173 4.731777 5.137590 0.000000 3.845190 4.986853 4.499700 3.558899 2.941922 1.967805 3.574554 2.264692 4.329486 3.268224 4.711186 4.559421 0.988905 1.578437 5.498613 0.000000 4.751365 5.654788 4.391992 5.666658 3.840814 3.530270 3.238258 6.488141 0.987478 6.617763 2.713766 1.732492 3.569217 3.660755 3.169535 4.519560 0.000000 4.893135 5.886208 4.737822 5.638427 3.808038 3.280923 3.352014 5.753375 1.545851 6.351738 3.070212 2.187384 3.006388 3.182663 3.735509 3.891387 0.965789 0.000000 4.855316 5.800834 5.749564 4.182915 4.141693 3.389551 4.907977 0.965180 6.061435 3.093369 6.138483 6.132631 2.719666 3.149011 6.930329 1.732491 6.221242 5.548943 0.000000 4.378811 5.185189 5.414704 3.586418 3.852077 3.307238 4.717982 1.550526 6.308756 2.218201 6.070826 6.203835 3.043725 3.495829 6.791320 2.152437 6.517814 5.951029 0.983980 0.000000 3.817608 4.259573 5.024807 2.836289 3.791007 3.701387 4.747366 3.216618 6.921092 0.971050 6.225464 6.575700 4.060302 4.457240 6.763979 3.436596 7.219924 6.851148 2.759211 1.780997 0.000000 4.014238 4.191108 5.346117 3.291150 3.876418 3.959934 4.734050 3.460210 7.231331 1.534588 6.129360 6.598034 4.481819 5.029195 6.661224 3.899298 7.430999 7.078867 3.246138 2.299350 0.965565 0.000000 3.792182 4.932505 3.615492 2.848478 4.452122 4.074680 5.258831 5.693593 5.497533 3.808943 6.574893 6.441025 4.082144 3.441325 6.850680 4.153267 6.308308 6.211236 4.744676 4.531440 4.452742 5.298556 0.000000 4.060365 5.097391 3.603904 3.274459 4.924260 4.676814 5.648555 6.632715 5.725745 4.502055 6.882840 6.744034 4.818205 4.141698 7.034155 5.005103 6.607851 6.637540 5.690912 5.447844 5.218936 6.021344 0.965704 0.000000 2.897112 3.998703 2.933071 1.880326 3.651137 3.418688 4.506710 5.316832 5.236462 3.005312 5.895013 5.879784 3.704071 3.258620 6.160712 3.782429 5.987999 5.917811 4.408153 4.055251 3.760006 4.531727 0.971192 1.534396 0.000000 4.376959 5.766020 4.019868 4.106507 4.232404 3.425353 4.706971 5.208364 3.625127 4.953805 5.632840 5.129772 2.738271 1.756589 6.092721 3.182687 4.368466 4.105689 4.421806 4.727288 5.495193 6.226702 2.728321 3.210826 3.021466 0.000000 4.085089 5.438839 3.760535 3.568758 4.234226 3.551080 4.858850 5.286846 4.273666 4.473326 5.961589 5.591669 3.109054 2.211837 6.356566 3.394901 5.066674 4.872181 4.405011 4.538040 5.054192 5.851153 1.754794 2.280609 2.176828 0.986040 0.000000 5.324127 6.713808 4.972230 4.963605 5.132743 4.261907 5.598467 5.491493 4.261253 5.649566 6.466418 5.898895 3.362268 2.400146 6.959074 3.673618 4.950394 4.603987 4.727943 5.160119 6.091328 6.867472 3.242184 3.711219 3.722434 0.964861 1.567800 0.000000 3.821670 4.959694 2.854531 4.428746 3.755594 3.465491 3.673512 6.788874 1.754186 5.879611 4.020968 3.413351 3.622324 3.111229 4.140302 4.526703 2.739835 3.144871 6.159949 6.283980 6.665410 7.136668 4.227197 4.250114 4.107417 2.775139 3.174958 3.498862 0.000000 2.942355 4.030832 1.891112 3.651471 3.101841 3.027730 3.087399 6.598846 2.198079 5.227678 3.637178 3.252265 3.533390 3.149611 3.677974 4.387379 3.095457 3.519865 5.950868 5.926765 6.075808 6.502987 3.877184 3.876925 3.574937 3.044353 3.194035 3.909832 0.970330 0.000000 3.928707 5.211522 3.146264 4.233420 3.824337 3.304987 3.957619 6.221778 2.217409 5.532227 4.544353 3.945874 3.151805 2.441505 4.814875 3.971552 3.150020 3.273008 5.537493 5.730547 6.253466 6.821716 3.593423 3.737284 3.613267 1.809002 2.299898 2.523438 0.979415 1.532781 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1152,-1.4893,-.8204;-.1726,-2.8685,-1.0032;.816,-.9237,-1.7189;-1.3921,-.9052,-1.0637;.2422,-1.1928,.5833;.0816,-.1999,.9252;1.1825,-1.483,.8609;-2.7512,.9154,3.2772;3.0802,1.0363,.4788;-2.8033,-1.0392,.1587;2.6066,-1.8019,1.3622;3.0129,-.8986,1.3747;-.1077,1.0936,1.4801;-.0276,1.7792,.7779;3.0945,-2.3,.6939;-1.0352,1.1519,1.8184;3.4455,.7789,1.3594;2.8518,1.1914,1.9998;-2.6864,1.1484,2.3428;-3.0407,.371,1.8545;-3.5365,-.9692,.7915;-3.5222,-1.8025,1.2792;-1.646,1.6687,-2.2571;-1.3044,1.61,-3.1585;-1.574,.7662,-1.9056;.1421,2.8737,-.5855;-.5301,2.5537,-1.2321;.0023,3.8227,-.4808;2.4109,1.3638,-1.1092;1.9488,.5424,-1.3398;1.6843,2.0007,-.9488; 0.4762460 0.3765971 0.3372703 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= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03847117814 -1013.03847118 1 1.009739490384e+03 -4.556397588733e+03 1.455610973924e+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. PT136.200S Fri Sep 30 00:46:52 2022 -24.66596 -24.65608 -24.65092 -19.16044 -19.13473 -19.13453 -19.13322 -19.13268 -19.12809 -19.12571 -19.12406 -19.12067 -6.87533 -1.21521 -1.17387 -1.16680 -1.06235 -1.03079 -1.02647 -1.02455 -1.01967 -1.01381 -1.01063 -1.00414 -0.99991 -0.60126 -0.58026 -0.55438 -0.54954 -0.54181 -0.54044 -0.53912 -0.53776 -0.53219 -0.53064 -0.52224 -0.51268 -0.50369 -0.44702 -0.44028 -0.43698 -0.43051 -0.42272 -0.41545 -0.40945 -0.40452 -0.40125 -0.39956 -0.39637 -0.38701 -0.38193 -0.37801 -0.36815 -0.33792 -0.33302 -0.33245 -0.33145 -0.33077 -0.32487 -0.32332 -0.31895 -0.00693 0.01754 0.02074 0.02593 0.05999 0.06107 0.06534 0.07498 0.08965 0.10485 0.10738 0.11116 0.12351 0.12890 0.13378 0.13577 0.14190 0.14481 0.15120 0.15950 0.16608 0.16733 0.17284 0.17815 0.17917 0.18127 0.18978 0.19282 0.19544 0.20525 0.21536 0.22236 0.22331 0.23071 0.23225 0.24333 0.24534 0.24927 0.25022 0.25749 0.26300 0.26558 0.26935 0.27126 0.27807 0.28046 0.28401 0.29280 0.29525 0.29633 0.30032 0.30620 0.31086 0.31476 0.32557 0.32601 0.32991 0.34558 0.35021 0.36141 0.38082 0.38490 0.39104 0.40280 0.41165 0.43401 0.44497 0.45676 0.45879 0.47478 0.49285 0.50355 0.50734 0.51266 0.51823 0.52603 0.54005 0.54831 0.56036 0.56724 0.57296 0.58156 0.58951 0.60127 0.60988 0.61325 0.62565 0.63602 0.64382 0.65782 0.66823 0.68797 0.69944 0.71421 0.73321 0.78473 0.92455 0.94886 0.95664 0.96821 0.97541 0.98225 0.98817 0.99299 0.99980 1.00340 1.01044 1.01940 1.02990 1.03490 1.05233 1.06601 1.06737 1.07272 1.09005 1.09381 1.09629 1.10186 1.10415 1.11731 1.12829 1.13777 1.15575 1.18437 1.20686 1.22863 1.24135 1.25078 1.26480 1.27717 1.28137 1.28989 1.30542 1.30813 1.32312 1.32602 1.33550 1.34440 1.35980 1.36419 1.37269 1.38283 1.38656 1.39005 1.39438 1.40504 1.40829 1.42126 1.43406 1.43600 1.44765 1.45572 1.45704 1.46596 1.47963 1.49191 1.50719 1.51761 1.53836 1.54565 1.58227 1.59631 1.60811 1.61275 1.62777 1.63404 1.63822 1.64303 1.65458 1.67148 1.69316 1.72100 1.72679 1.73309 1.76395 1.77171 1.78980 1.80416 1.83707 1.87102 1.90753 1.96728 2.00246 2.02017 2.02518 2.02911 2.03454 2.04136 2.05041 2.09109 2.10838 2.18669 2.20911 2.24068 2.26155 2.28184 2.30857 2.32829 2.33462 2.36944 2.38861 2.39477 2.40804 2.43015 2.44236 2.47069 2.56311 2.59418 2.60199 2.62359 2.64320 2.64645 2.69765 2.70593 2.71606 2.73651 2.74765 2.76529 2.78238 2.78885 2.83039 2.86772 2.90605 2.93291 3.07392 3.07477 3.07733 3.10036 3.10343 3.10843 3.11430 3.12668 3.13567 3.14069 3.14792 3.14901 3.16820 3.16956 3.17647 3.23634 3.24771 3.28807 3.29943 3.30258 3.31283 3.32226 3.32426 3.32960 3.33870 3.37046 3.48013 3.61205 3.67380 3.68997 3.70637 3.70970 3.71652 3.72929 3.73780 3.76958 3.80019 3.80720 3.81788 3.82770 3.83187 3.84950 3.88182 3.88605 3.89652 3.90484 3.91620 3.92741 3.93603 3.94231 3.94957 3.95347 3.96347 3.97083 4.08121 4.22718 4.24924 4.38497 4.64333 4.64981 4.98711 4.99635 5.00016 5.01225 5.01833 5.02768 5.03197 5.06437 5.12525 5.36149 5.38078 5.39020 5.39991 5.40915 5.43029 5.45496 5.47212 5.58714 5.63100 5.64070 5.64768 5.66472 5.66910 5.68016 5.68563 5.75272 5.82770 6.32516 6.34367 6.36602 6.40495 6.44590 6.45064 6.54475 6.64426 6.66612 14.55428 49.87637 49.88214 49.89092 49.89850 49.90579 49.91746 49.94662 49.95045 49.97616 66.82892 66.84035 66.85497 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.968709 -0.402978 -0.407934 -0.428360 -0.931869 0.596145 0.591808 0.322883 0.375527 0.319766 -0.766384 0.433996 -0.889287 0.453924 0.327370 0.483436 -0.676563 0.297881 -0.757075 0.432364 -0.643694 0.309382 -0.654446 0.315761 0.333601 -0.793543 0.428820 0.352818 -0.683093 0.307154 0.383881 -0.00000 -1.7643 2.8775 2.4756 4.1858 -103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972 -18.7714 6.9543 11.8171 -0.0665 -7.7313 -7.5972 -15.7637 72.0601 6.2294 2.9066 -73.9606 16.3818 -53.2986 19.6584 2.4063 27.5128 -2571.1511 -1148.8953 -782.8268 -59.9197 -137.5383 12.6143 -64.1135 -82.2535 -13.8012 -558.9019 -509.0990 -425.3387 -4.1943 -15.0085 32.4684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0384712 RMSD=1.265e-09 Dipole=-0.4023171,0.7426965,1.4137243 Quadrupole=6.9545167,-7.4360014,0.4814848,-6.8501641,9.1201384,5.6785397 PG=C01 [X(B1F3H18O9)] 0 0.4979691355 -1.3522504031 -0.8231010822 0 1.3194052595 -2.3949207378 -1.2437314082 0 -0.1494015449 -0.7714645054 -1.9357412605 0 -0.4949722671 -1.8377780014 0.0764521792 0 1.3050728289 -0.354914096 -0.0883908664 0 0.7787790153 0.3591213585 0.4962702678 0 2.0016633344 0.1377947049 -0.6517944724 0 0.5381211416 0.3520432598 4.3358561785 0 0.6545417232 2.842554127 -1.6336588358 0 -0.1041644882 -2.2864017559 1.8512117529 0 3.024429354 0.9988544099 -1.4222886498 0 2.5433956766 1.8627997383 -1.4806127177 0 0.1695233033 1.3466073055 1.3152519765 0 -0.7250815256 1.5695322162 0.9693971724 0 3.1110091561 0.68473852 -2.3315695281 0 0.029391679 0.9588644168 2.2141134483 0 1.5163864371 3.2547016489 -1.3837188926 0 1.435616598 3.4347651677 -0.4383084402 0 -0.1950991352 0.1639751204 3.7370313608 0 -0.0860338636 -0.779171986 3.4785859559 0 0.0005984654 -2.4261810523 2.8064205081 0 0.8933794314 -2.7796842067 2.907876427 0 -3.1251489086 -0.7449341418 0.1175509627 0 -3.541099715 -0.947480137 -0.7301185113 0 -2.2512208447 -1.1660695455 0.0716314466 0 -2.2930309208 1.850996561 0.2291819456 0 -2.7096572912 0.9575397312 0.2083810362 0 -2.9323651023 2.4501790147 0.6331486248 0 -0.8084680544 2.0004234155 -2.1107205062 0 -0.5416545395 1.0678028757 -2.1345800071 0 -1.3949316811 2.0531372994 -1.32807395 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.498,-1.3522,-.8231;1.3194,-2.3949,-1.2437;-.1494,-.7715,-1.9357;-.495,-1.8378,.0765;1.3051,-.3549,-.0884;.7788,.3591,.4963;2.0017,.1378,-.6518;.5381,.352,4.3359;.6545,2.8426,-1.6337;-.1042,-2.2864,1.8512;3.0244,.9989,-1.4223;2.5434,1.8628,-1.4806;.1695,1.3466,1.3153;-.7251,1.5695,.9694;3.111,.6847,-2.3316;.0294,.9589,2.2141;1.5164,3.2547,-1.3837;1.4356,3.4348,-.4383;-.1951,.164,3.737;-.086,-.7792,3.4786;.0006,-2.4262,2.8064;.8934,-2.7797,2.9079;-3.1251,-.7449,.1176;-3.5411,-.9475,-.7301;-2.2512,-1.1661,.0716;-2.293,1.851,.2292;-2.7097,.9575,.2084;-2.9324,2.4502,.6331;-.8085,2.0004,-2.1107;-.5417,1.0678,-2.1346;-1.3949,2.0531,-1.3281; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF133 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1078.0282441124 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) -0.0325336327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392425 0.000000 1.412221 2.296058 0.000000 1.425084 2.311982 2.303338 0.000000 1.478477 2.344492 2.387826 2.337995 0.000000 2.179080 3.302216 2.838032 2.573918 1.062384 0.000000 2.123835 2.688961 2.665024 3.265949 1.022460 1.691888 0.000000 5.433329 6.268015 6.408423 4.899502 4.545543 3.847127 5.202357 0.000000 4.275267 5.293886 3.714661 5.113841 3.610380 3.274060 3.177187 6.469259 0.000000 2.896058 3.408372 4.078982 1.871835 3.078742 3.100685 4.071398 3.680677 6.247091 0.000000 3.502816 3.802197 3.670268 4.762236 2.562842 3.022097 1.543093 6.305262 3.010029 5.594355 0.000000 3.866864 4.436491 3.794423 5.034919 2.896546 3.046799 1.988984 6.335205 2.133333 5.943610 0.990554 0.000000 3.458940 4.676500 3.893186 3.480875 2.480899 1.420230 2.947412 3.201417 3.342032 3.682514 3.970586 3.703861 0.000000 3.639467 4.979433 3.775116 3.529882 2.990641 1.987597 3.480413 3.796183 3.209337 4.003918 4.483823 4.095302 0.984697 0.000000 3.640437 3.725257 3.592699 5.016449 3.061721 3.679946 2.086011 7.154370 3.343274 6.054806 0.965897 1.560173 4.731777 5.137590 0.000000 3.845190 4.986853 4.499700 3.558899 2.941922 1.967805 3.574554 2.264692 4.329486 3.268224 4.711186 4.559421 0.988905 1.578437 5.498613 0.000000 4.751365 5.654788 4.391992 5.666658 3.840814 3.530270 3.238258 6.488141 0.987478 6.617763 2.713766 1.732492 3.569217 3.660755 3.169535 4.519560 0.000000 4.893135 5.886208 4.737822 5.638427 3.808038 3.280923 3.352014 5.753375 1.545851 6.351738 3.070212 2.187384 3.006388 3.182663 3.735509 3.891387 0.965789 0.000000 4.855316 5.800834 5.749564 4.182915 4.141693 3.389551 4.907977 0.965180 6.061435 3.093369 6.138483 6.132631 2.719666 3.149011 6.930329 1.732491 6.221242 5.548943 0.000000 4.378811 5.185189 5.414704 3.586418 3.852077 3.307238 4.717982 1.550526 6.308756 2.218201 6.070826 6.203835 3.043725 3.495829 6.791320 2.152437 6.517814 5.951029 0.983980 0.000000 3.817608 4.259573 5.024807 2.836289 3.791007 3.701387 4.747366 3.216618 6.921092 0.971050 6.225464 6.575700 4.060302 4.457240 6.763979 3.436596 7.219924 6.851148 2.759211 1.780997 0.000000 4.014238 4.191108 5.346117 3.291150 3.876418 3.959934 4.734050 3.460210 7.231331 1.534588 6.129360 6.598034 4.481819 5.029195 6.661224 3.899298 7.430999 7.078867 3.246138 2.299350 0.965565 0.000000 3.792182 4.932505 3.615492 2.848478 4.452122 4.074680 5.258831 5.693593 5.497533 3.808943 6.574893 6.441025 4.082144 3.441325 6.850680 4.153267 6.308308 6.211236 4.744676 4.531440 4.452742 5.298556 0.000000 4.060365 5.097391 3.603904 3.274459 4.924260 4.676814 5.648555 6.632715 5.725745 4.502055 6.882840 6.744034 4.818205 4.141698 7.034155 5.005103 6.607851 6.637540 5.690912 5.447844 5.218936 6.021344 0.965704 0.000000 2.897112 3.998703 2.933071 1.880326 3.651137 3.418688 4.506710 5.316832 5.236462 3.005312 5.895013 5.879784 3.704071 3.258620 6.160712 3.782429 5.987999 5.917811 4.408153 4.055251 3.760006 4.531727 0.971192 1.534396 0.000000 4.376959 5.766020 4.019868 4.106507 4.232404 3.425353 4.706971 5.208364 3.625127 4.953805 5.632840 5.129772 2.738271 1.756589 6.092721 3.182687 4.368466 4.105689 4.421806 4.727288 5.495193 6.226702 2.728321 3.210826 3.021466 0.000000 4.085089 5.438839 3.760535 3.568758 4.234226 3.551080 4.858850 5.286846 4.273666 4.473326 5.961589 5.591669 3.109054 2.211837 6.356566 3.394901 5.066674 4.872181 4.405011 4.538040 5.054192 5.851153 1.754794 2.280609 2.176828 0.986040 0.000000 5.324127 6.713808 4.972230 4.963605 5.132743 4.261907 5.598467 5.491493 4.261253 5.649566 6.466418 5.898895 3.362268 2.400146 6.959074 3.673618 4.950394 4.603987 4.727943 5.160119 6.091328 6.867472 3.242184 3.711219 3.722434 0.964861 1.567800 0.000000 3.821670 4.959694 2.854531 4.428746 3.755594 3.465491 3.673512 6.788874 1.754186 5.879611 4.020968 3.413351 3.622324 3.111229 4.140302 4.526703 2.739835 3.144871 6.159949 6.283980 6.665410 7.136668 4.227197 4.250114 4.107417 2.775139 3.174958 3.498862 0.000000 2.942355 4.030832 1.891112 3.651471 3.101841 3.027730 3.087399 6.598846 2.198079 5.227678 3.637178 3.252265 3.533390 3.149611 3.677974 4.387379 3.095457 3.519865 5.950868 5.926765 6.075808 6.502987 3.877184 3.876925 3.574937 3.044353 3.194035 3.909832 0.970330 0.000000 3.928707 5.211522 3.146264 4.233420 3.824337 3.304987 3.957619 6.221778 2.217409 5.532227 4.544353 3.945874 3.151805 2.441505 4.814875 3.971552 3.150020 3.273008 5.537493 5.730547 6.253466 6.821716 3.593423 3.737284 3.613267 1.809002 2.299898 2.523438 0.979415 1.532781 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1152,-1.4893,-.8204;-.1726,-2.8685,-1.0032;.816,-.9237,-1.7189;-1.3921,-.9052,-1.0637;.2422,-1.1928,.5833;.0816,-.1999,.9252;1.1825,-1.483,.8609;-2.7512,.9154,3.2772;3.0802,1.0363,.4788;-2.8033,-1.0392,.1587;2.6066,-1.8019,1.3622;3.0129,-.8986,1.3747;-.1077,1.0936,1.4801;-.0276,1.7792,.7779;3.0945,-2.3,.6939;-1.0352,1.1519,1.8184;3.4455,.7789,1.3594;2.8518,1.1914,1.9998;-2.6864,1.1484,2.3428;-3.0407,.371,1.8545;-3.5365,-.9692,.7915;-3.5222,-1.8025,1.2792;-1.646,1.6687,-2.2571;-1.3044,1.61,-3.1585;-1.574,.7662,-1.9056;.1421,2.8737,-.5855;-.5301,2.5537,-1.2321;.0023,3.8227,-.4808;2.4109,1.3638,-1.1092;1.9488,.5424,-1.3398;1.6843,2.0007,-.9488; 0.4762460 0.3765971 0.3372703 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= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03847117814 -1013.03847118 1 1.009739490384e+03 -4.556397588733e+03 1.455610973924e+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. 1 Singlet-A 7.7219 160.56 0.0195 0.000 61 62 0.66403 61 63 0.14103 61 64 0.12362 -1012.75469650 2 Singlet-A 7.8278 158.39 0.0233 0.000 58 62 0.10337 59 62 -0.24234 59 63 0.15375 60 62 0.58798 60 63 -0.10713 3 Singlet-A 7.8797 157.35 0.0560 0.000 59 62 0.58373 60 62 0.25941 60 63 0.15698 4 Singlet-A 7.9467 156.02 0.0195 0.000 55 62 0.22555 57 64 0.12955 58 62 0.59804 58 63 -0.13041 5 Singlet-A 8.0056 154.87 0.1420 0.000 55 62 0.24761 57 62 0.55605 57 63 -0.13607 58 62 -0.13980 58 64 0.12068 59 62 -0.13107 6 Singlet-A 8.0565 153.89 0.0347 0.000 55 62 -0.13757 56 62 0.63066 57 62 0.18916 7 Singlet-A 8.0592 153.84 0.0683 0.000 55 62 0.55008 55 64 0.15104 56 62 0.21719 57 62 -0.24881 58 62 -0.16718 8 Singlet-A 8.1993 151.21 0.0629 0.000 54 62 0.65841 54 63 0.13108 56 63 -0.14792 9 Singlet-A 8.5035 145.80 0.0128 0.000 61 62 -0.16802 61 63 0.65410 61 65 0.10597 10 Singlet-A 8.6009 144.15 0.0127 0.000 59 62 -0.20512 59 63 -0.16259 59 64 -0.19433 59 65 0.12019 60 62 0.13947 60 63 0.48324 60 64 0.26467 60 65 -0.12134 11 Singlet-A 8.6258 143.74 0.0033 0.000 59 63 0.15140 60 64 -0.10423 61 62 -0.13681 61 64 0.62965 61 65 0.11180 12 Singlet-A 8.6274 143.71 0.0301 0.000 59 62 -0.12590 59 63 0.49885 60 62 -0.17852 60 63 0.27403 60 65 0.13417 61 63 -0.11178 61 64 -0.19622 13 Singlet-A 8.7550 141.62 0.0093 0.000 53 62 0.11762 54 62 -0.16092 54 63 0.14464 56 63 -0.31312 59 64 0.17230 59 65 0.10685 60 64 0.21556 61 65 0.42280 14 Singlet-A 8.7611 141.52 0.0202 0.000 57 62 0.18683 57 63 0.29212 57 64 0.26498 58 62 -0.17698 58 63 -0.27850 58 64 -0.23828 59 64 0.10889 60 63 0.11412 60 65 -0.19442 15 Singlet-A 8.7913 141.03 0.0014 0.000 54 62 0.11730 54 63 -0.12361 56 63 0.39319 59 63 -0.14197 61 65 0.46433 16 Singlet-A 8.8075 140.77 0.0008 0.000 56 63 0.22288 57 64 0.18797 58 62 -0.12247 58 63 -0.10962 58 64 0.24485 59 64 0.30723 60 64 0.33284 60 65 0.13495 61 64 0.14084 61 65 -0.18772 17 Singlet-A 8.8150 140.65 0.0175 0.000 55 64 -0.15521 56 63 0.11725 57 63 0.20714 58 64 -0.25245 59 63 0.18939 59 64 -0.16426 60 63 -0.20582 60 64 0.40801 18 Singlet-A 8.8400 140.25 0.0032 0.000 55 62 0.13630 55 64 -0.23671 57 64 -0.11192 58 63 0.20360 58 64 -0.20857 59 63 -0.21721 59 64 0.34805 60 63 0.17160 60 64 -0.11865 60 65 0.20417 19 Singlet-A 8.8852 139.54 0.0295 0.000 55 63 -0.11646 55 64 0.21479 57 63 0.14219 58 63 -0.15005 58 64 -0.16659 59 63 -0.13046 59 64 -0.18910 59 65 -0.20006 60 63 0.10748 60 65 0.44851 20 Singlet-A 8.9016 139.28 0.0031 0.000 54 63 0.19050 55 63 -0.26729 55 64 0.27643 56 64 0.12237 57 63 0.29832 58 63 0.35039 59 63 0.10578 59 64 0.11052 60 65 -0.13536 PT6972.500S Fri Sep 30 01:01:26 2022 -24.66596 -24.65608 -24.65092 -19.16044 -19.13473 -19.13453 -19.13322 -19.13268 -19.12809 -19.12571 -19.12406 -19.12067 -6.87533 -1.21521 -1.17387 -1.16680 -1.06235 -1.03079 -1.02647 -1.02455 -1.01967 -1.01381 -1.01063 -1.00414 -0.99991 -0.60126 -0.58026 -0.55438 -0.54954 -0.54181 -0.54044 -0.53912 -0.53776 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2.78238 2.78885 2.83039 2.86772 2.90605 2.93291 3.07392 3.07477 3.07733 3.10036 3.10343 3.10843 3.11430 3.12668 3.13567 3.14069 3.14792 3.14901 3.16820 3.16956 3.17647 3.23634 3.24771 3.28807 3.29943 3.30258 3.31283 3.32226 3.32426 3.32960 3.33870 3.37046 3.48013 3.61205 3.67380 3.68997 3.70637 3.70970 3.71652 3.72929 3.73780 3.76958 3.80019 3.80720 3.81788 3.82770 3.83187 3.84950 3.88182 3.88605 3.89652 3.90484 3.91620 3.92741 3.93603 3.94231 3.94957 3.95347 3.96347 3.97083 4.08121 4.22718 4.24924 4.38497 4.64333 4.64981 4.98711 4.99635 5.00016 5.01225 5.01833 5.02768 5.03197 5.06437 5.12525 5.36149 5.38078 5.39020 5.39991 5.40915 5.43029 5.45496 5.47212 5.58714 5.63100 5.64070 5.64768 5.66472 5.66910 5.68016 5.68563 5.75272 5.82770 6.32516 6.34367 6.36602 6.40495 6.44590 6.45064 6.54475 6.64426 6.66612 14.55428 49.87637 49.88214 49.89092 49.89850 49.90579 49.91746 49.94662 49.95045 49.97616 66.82892 66.84035 66.85497 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.968709 -0.402978 -0.407934 -0.428360 -0.931869 0.596145 0.591808 0.322883 0.375527 0.319766 -0.766384 0.433996 -0.889287 0.453924 0.327370 0.483436 -0.676563 0.297881 -0.757075 0.432364 -0.643694 0.309382 -0.654446 0.315761 0.333601 -0.793543 0.428820 0.352818 -0.683093 0.307154 0.383881 -0.00000 -1.7643 2.8775 2.4756 4.1858 -103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972 -18.7714 6.9543 11.8171 -0.0665 -7.7313 -7.5972 -15.7637 72.0601 6.2294 2.9066 -73.9606 16.3818 -53.2986 19.6584 2.4063 27.5128 -2571.1511 -1148.8953 -782.8268 -59.9197 -137.5383 12.6143 -64.1135 -82.2535 -13.8012 -558.9019 -509.0990 -425.3387 -4.1943 -15.0085 32.4684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0384712 RMSD=1.265e-09 PG=C01 [X(B1F3H18O9)] 0 0.4979691355 -1.3522504031 -0.8231010822 0 1.3194052595 -2.3949207378 -1.2437314082 0 -0.1494015449 -0.7714645054 -1.9357412605 0 -0.4949722671 -1.8377780014 0.0764521792 0 1.3050728289 -0.354914096 -0.0883908664 0 0.7787790153 0.3591213585 0.4962702678 0 2.0016633344 0.1377947049 -0.6517944724 0 0.5381211416 0.3520432598 4.3358561785 0 0.6545417232 2.842554127 -1.6336588358 0 -0.1041644882 -2.2864017559 1.8512117529 0 3.024429354 0.9988544099 -1.4222886498 0 2.5433956766 1.8627997383 -1.4806127177 0 0.1695233033 1.3466073055 1.3152519765 0 -0.7250815256 1.5695322162 0.9693971724 0 3.1110091561 0.68473852 -2.3315695281 0 0.029391679 0.9588644168 2.2141134483 0 1.5163864371 3.2547016489 -1.3837188926 0 1.435616598 3.4347651677 -0.4383084402 0 -0.1950991352 0.1639751204 3.7370313608 0 -0.0860338636 -0.779171986 3.4785859559 0 0.0005984654 -2.4261810523 2.8064205081 0 0.8933794314 -2.7796842067 2.907876427 0 -3.1251489086 -0.7449341418 0.1175509627 0 -3.541099715 -0.947480137 -0.7301185113 0 -2.2512208447 -1.1660695455 0.0716314466 0 -2.2930309208 1.850996561 0.2291819456 0 -2.7096572912 0.9575397312 0.2083810362 0 -2.9323651023 2.4501790147 0.6331486248 0 -0.8084680544 2.0004234155 -2.1107205062 0 -0.5416545395 1.0678028757 -2.1345800071 0 -1.3949316811 2.0531372994 -1.32807395 Gaussian 16 30-Sep-2022 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.498,-1.3522,-.8231;1.3194,-2.3949,-1.2437;-.1494,-.7715,-1.9357;-.495,-1.8378,.0765;1.3051,-.3549,-.0884;.7788,.3591,.4963;2.0017,.1378,-.6518;.5381,.352,4.3359;.6545,2.8426,-1.6337;-.1042,-2.2864,1.8512;3.0244,.9989,-1.4223;2.5434,1.8628,-1.4806;.1695,1.3466,1.3153;-.7251,1.5695,.9694;3.111,.6847,-2.3316;.0294,.9589,2.2141;1.5164,3.2547,-1.3837;1.4356,3.4348,-.4383;-.1951,.164,3.737;-.086,-.7792,3.4786;.0006,-2.4262,2.8064;.8934,-2.7797,2.9079;-3.1251,-.7449,.1176;-3.5411,-.9475,-.7301;-2.2512,-1.1661,.0716;-2.293,1.851,.2292;-2.7097,.9575,.2084;-2.9324,2.4502,.6331;-.8085,2.0004,-2.1107;-.5417,1.0678,-2.1346;-1.3949,2.0531,-1.3281; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF133 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1078.0282441124 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) -0.0325336327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392425 0.000000 1.412221 2.296058 0.000000 1.425084 2.311982 2.303338 0.000000 1.478477 2.344492 2.387826 2.337995 0.000000 2.179080 3.302216 2.838032 2.573918 1.062384 0.000000 2.123835 2.688961 2.665024 3.265949 1.022460 1.691888 0.000000 5.433329 6.268015 6.408423 4.899502 4.545543 3.847127 5.202357 0.000000 4.275267 5.293886 3.714661 5.113841 3.610380 3.274060 3.177187 6.469259 0.000000 2.896058 3.408372 4.078982 1.871835 3.078742 3.100685 4.071398 3.680677 6.247091 0.000000 3.502816 3.802197 3.670268 4.762236 2.562842 3.022097 1.543093 6.305262 3.010029 5.594355 0.000000 3.866864 4.436491 3.794423 5.034919 2.896546 3.046799 1.988984 6.335205 2.133333 5.943610 0.990554 0.000000 3.458940 4.676500 3.893186 3.480875 2.480899 1.420230 2.947412 3.201417 3.342032 3.682514 3.970586 3.703861 0.000000 3.639467 4.979433 3.775116 3.529882 2.990641 1.987597 3.480413 3.796183 3.209337 4.003918 4.483823 4.095302 0.984697 0.000000 3.640437 3.725257 3.592699 5.016449 3.061721 3.679946 2.086011 7.154370 3.343274 6.054806 0.965897 1.560173 4.731777 5.137590 0.000000 3.845190 4.986853 4.499700 3.558899 2.941922 1.967805 3.574554 2.264692 4.329486 3.268224 4.711186 4.559421 0.988905 1.578437 5.498613 0.000000 4.751365 5.654788 4.391992 5.666658 3.840814 3.530270 3.238258 6.488141 0.987478 6.617763 2.713766 1.732492 3.569217 3.660755 3.169535 4.519560 0.000000 4.893135 5.886208 4.737822 5.638427 3.808038 3.280923 3.352014 5.753375 1.545851 6.351738 3.070212 2.187384 3.006388 3.182663 3.735509 3.891387 0.965789 0.000000 4.855316 5.800834 5.749564 4.182915 4.141693 3.389551 4.907977 0.965180 6.061435 3.093369 6.138483 6.132631 2.719666 3.149011 6.930329 1.732491 6.221242 5.548943 0.000000 4.378811 5.185189 5.414704 3.586418 3.852077 3.307238 4.717982 1.550526 6.308756 2.218201 6.070826 6.203835 3.043725 3.495829 6.791320 2.152437 6.517814 5.951029 0.983980 0.000000 3.817608 4.259573 5.024807 2.836289 3.791007 3.701387 4.747366 3.216618 6.921092 0.971050 6.225464 6.575700 4.060302 4.457240 6.763979 3.436596 7.219924 6.851148 2.759211 1.780997 0.000000 4.014238 4.191108 5.346117 3.291150 3.876418 3.959934 4.734050 3.460210 7.231331 1.534588 6.129360 6.598034 4.481819 5.029195 6.661224 3.899298 7.430999 7.078867 3.246138 2.299350 0.965565 0.000000 3.792182 4.932505 3.615492 2.848478 4.452122 4.074680 5.258831 5.693593 5.497533 3.808943 6.574893 6.441025 4.082144 3.441325 6.850680 4.153267 6.308308 6.211236 4.744676 4.531440 4.452742 5.298556 0.000000 4.060365 5.097391 3.603904 3.274459 4.924260 4.676814 5.648555 6.632715 5.725745 4.502055 6.882840 6.744034 4.818205 4.141698 7.034155 5.005103 6.607851 6.637540 5.690912 5.447844 5.218936 6.021344 0.965704 0.000000 2.897112 3.998703 2.933071 1.880326 3.651137 3.418688 4.506710 5.316832 5.236462 3.005312 5.895013 5.879784 3.704071 3.258620 6.160712 3.782429 5.987999 5.917811 4.408153 4.055251 3.760006 4.531727 0.971192 1.534396 0.000000 4.376959 5.766020 4.019868 4.106507 4.232404 3.425353 4.706971 5.208364 3.625127 4.953805 5.632840 5.129772 2.738271 1.756589 6.092721 3.182687 4.368466 4.105689 4.421806 4.727288 5.495193 6.226702 2.728321 3.210826 3.021466 0.000000 4.085089 5.438839 3.760535 3.568758 4.234226 3.551080 4.858850 5.286846 4.273666 4.473326 5.961589 5.591669 3.109054 2.211837 6.356566 3.394901 5.066674 4.872181 4.405011 4.538040 5.054192 5.851153 1.754794 2.280609 2.176828 0.986040 0.000000 5.324127 6.713808 4.972230 4.963605 5.132743 4.261907 5.598467 5.491493 4.261253 5.649566 6.466418 5.898895 3.362268 2.400146 6.959074 3.673618 4.950394 4.603987 4.727943 5.160119 6.091328 6.867472 3.242184 3.711219 3.722434 0.964861 1.567800 0.000000 3.821670 4.959694 2.854531 4.428746 3.755594 3.465491 3.673512 6.788874 1.754186 5.879611 4.020968 3.413351 3.622324 3.111229 4.140302 4.526703 2.739835 3.144871 6.159949 6.283980 6.665410 7.136668 4.227197 4.250114 4.107417 2.775139 3.174958 3.498862 0.000000 2.942355 4.030832 1.891112 3.651471 3.101841 3.027730 3.087399 6.598846 2.198079 5.227678 3.637178 3.252265 3.533390 3.149611 3.677974 4.387379 3.095457 3.519865 5.950868 5.926765 6.075808 6.502987 3.877184 3.876925 3.574937 3.044353 3.194035 3.909832 0.970330 0.000000 3.928707 5.211522 3.146264 4.233420 3.824337 3.304987 3.957619 6.221778 2.217409 5.532227 4.544353 3.945874 3.151805 2.441505 4.814875 3.971552 3.150020 3.273008 5.537493 5.730547 6.253466 6.821716 3.593423 3.737284 3.613267 1.809002 2.299898 2.523438 0.979415 1.532781 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1152,-1.4893,-.8204;-.1726,-2.8685,-1.0032;.816,-.9237,-1.7189;-1.3921,-.9052,-1.0637;.2422,-1.1928,.5833;.0816,-.1999,.9252;1.1825,-1.483,.8609;-2.7512,.9154,3.2772;3.0802,1.0363,.4788;-2.8033,-1.0392,.1587;2.6066,-1.8019,1.3622;3.0129,-.8986,1.3747;-.1077,1.0936,1.4801;-.0276,1.7792,.7779;3.0945,-2.3,.6939;-1.0352,1.1519,1.8184;3.4455,.7789,1.3594;2.8518,1.1914,1.9998;-2.6864,1.1484,2.3428;-3.0407,.371,1.8545;-3.5365,-.9692,.7915;-3.5222,-1.8025,1.2792;-1.646,1.6687,-2.2571;-1.3044,1.61,-3.1585;-1.574,.7662,-1.9056;.1421,2.8737,-.5855;-.5301,2.5537,-1.2321;.0023,3.8227,-.4808;2.4109,1.3638,-1.1092;1.9488,.5424,-1.3398;1.6843,2.0007,-.9488; 0.4762460 0.3765971 0.3372703 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= 4.17D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04547867582 -1013.08483844761 -0.039359771788 -1013.08501358157 -0.000175133959 -1013.08516899339 -0.000155411823 -1013.08517953291 -0.000010539526 -1013.08518048131 -0.000000948395 -1013.08518051849 -0.000000037182 -1013.08518053035 -0.000000011863 -1013.08518053037 -0.000000000019 -1013.08518053042 -0.000000000051 -1013.08518053 10 1.009609836881e+03 -4.556745710743e+03 1.456042040086e+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. PT3352.300S Fri Sep 30 01:08:45 2022 -24.66391 -24.65400 -24.64893 -19.15829 -19.13453 -19.13412 -19.13308 -19.13239 -19.12764 -19.12548 -19.12379 -19.12048 -6.86483 -1.21137 -1.17079 -1.16353 -1.06002 -1.02981 -1.02534 -1.02336 -1.01855 -1.01261 -1.00954 -1.00297 -0.99872 -0.59776 -0.57792 -0.55183 -0.54836 -0.54035 -0.53913 -0.53763 -0.53656 -0.53099 -0.52940 -0.52047 -0.50992 -0.50106 -0.44621 -0.43943 -0.43616 -0.42961 -0.42215 -0.41508 -0.40902 -0.40438 -0.40060 -0.39901 -0.39639 -0.38697 -0.38123 -0.37777 -0.36771 -0.33776 -0.33327 -0.33228 -0.33167 -0.33099 -0.32506 -0.32353 -0.31914 -0.00741 0.01711 0.01995 0.02527 0.05831 0.05950 0.06361 0.07298 0.08736 0.10327 0.10549 0.10897 0.12248 0.12736 0.13240 0.13321 0.13974 0.14358 0.14854 0.15767 0.16359 0.16528 0.17020 0.17500 0.17738 0.17820 0.18622 0.18868 0.19113 0.20268 0.20893 0.21767 0.21912 0.22488 0.22762 0.23839 0.24043 0.24228 0.24595 0.25204 0.25479 0.25931 0.26216 0.26732 0.26976 0.27330 0.27653 0.28592 0.28903 0.29212 0.29528 0.29690 0.29920 0.30750 0.31451 0.31555 0.31868 0.33174 0.33862 0.35372 0.36699 0.37386 0.37670 0.38623 0.39570 0.40870 0.41499 0.43014 0.43833 0.44793 0.45421 0.46652 0.47620 0.48424 0.48758 0.49568 0.50094 0.51683 0.52165 0.52843 0.53211 0.53873 0.54501 0.55101 0.55357 0.56095 0.56268 0.57795 0.58265 0.59463 0.60321 0.60839 0.62006 0.62148 0.62620 0.63695 0.64532 0.64536 0.65959 0.66499 0.67009 0.68145 0.68440 0.68651 0.70415 0.71711 0.72127 0.73111 0.74240 0.74621 0.75250 0.76404 0.77170 0.78736 0.80454 0.80761 0.82493 0.82882 0.82997 0.83094 0.84480 0.85154 0.85914 0.86701 0.87688 0.89122 0.89681 0.90065 0.90858 0.91891 0.92263 0.92598 0.94040 0.94637 0.95530 0.96130 0.96951 0.97757 0.98567 0.99687 1.00492 1.00837 1.01130 1.01873 1.02299 1.03435 1.03594 1.04416 1.05129 1.06164 1.06512 1.07410 1.07577 1.08307 1.08430 1.09397 1.09648 1.10001 1.10418 1.11572 1.11989 1.12896 1.13413 1.14504 1.15058 1.15597 1.16124 1.17390 1.18122 1.18665 1.19559 1.20110 1.21779 1.22421 1.23379 1.23871 1.24678 1.26486 1.27026 1.27513 1.27708 1.28327 1.29464 1.30184 1.30622 1.31054 1.32004 1.32368 1.32745 1.34706 1.35422 1.36191 1.36831 1.37403 1.37938 1.38829 1.39765 1.40734 1.41381 1.42338 1.43065 1.43256 1.44427 1.45984 1.46572 1.48258 1.48867 1.49158 1.51332 1.52336 1.52978 1.53181 1.54044 1.54794 1.56491 1.57396 1.57769 1.58574 1.60130 1.60982 1.61758 1.62672 1.62945 1.64148 1.64693 1.65288 1.66500 1.67916 1.68360 1.69756 1.70399 1.72803 1.76048 1.76372 1.78229 1.79392 1.80416 1.81439 1.83684 1.85692 1.88284 1.88913 1.89879 1.92326 1.94734 1.98928 1.99337 2.01560 2.03406 2.06164 2.10931 2.13445 2.14330 2.15517 2.18711 2.20405 2.22865 2.25961 2.27592 2.28298 2.29855 2.30214 2.30646 2.33054 2.34906 2.37304 2.38764 2.40142 2.55158 2.58507 2.64106 2.65276 2.69623 2.71986 2.72616 2.72662 2.74091 2.75454 2.77295 2.78973 2.80656 2.81675 2.82844 2.84003 2.85949 2.86896 2.88543 2.89217 2.89451 2.97137 2.98818 3.03724 3.09819 3.10084 3.12875 3.13970 3.15027 3.17050 3.17103 3.19453 3.21491 3.22722 3.23486 3.24826 3.26114 3.27284 3.29905 3.30333 3.31580 3.32680 3.33405 3.34243 3.34455 3.36755 3.38841 3.39282 3.41335 3.42259 3.42895 3.43887 3.44206 3.45819 3.46075 3.46930 3.48337 3.48724 3.49414 3.50238 3.51510 3.52057 3.54247 3.55001 3.58020 3.59197 3.59429 3.63204 3.64491 3.66257 3.70670 3.71668 3.73585 3.78716 3.82950 3.83351 3.83615 3.86901 3.87617 3.95492 3.96794 4.01095 4.01697 4.03328 4.04041 4.04422 4.04889 4.08656 4.12257 4.13143 4.13395 4.14237 4.17380 4.18975 4.18992 4.20230 4.21570 4.24998 4.27159 4.27745 4.31095 4.33244 4.34298 4.34612 4.35102 4.36976 4.38039 4.40963 4.42086 4.62259 4.63641 4.64123 4.64509 4.64647 4.66217 4.66968 4.67179 4.68535 4.69007 4.70199 4.73347 4.73779 4.75548 4.77007 4.78461 4.79009 4.79979 4.81487 4.82626 4.84783 4.85247 4.86270 4.88004 4.89563 4.89610 4.91692 4.94500 4.96945 4.97983 4.98580 5.02169 5.03369 5.03403 5.03822 5.04718 5.05302 5.06736 5.08365 5.09633 5.12135 5.12951 5.15427 5.16139 5.17259 5.18892 5.19291 5.20790 5.21848 5.22787 5.24897 5.26573 5.27625 5.28084 5.29317 5.29713 5.30139 5.30815 5.32561 5.33479 5.34615 5.34810 5.35754 5.35865 5.36725 5.39639 5.39886 5.40909 5.41773 5.42042 5.43272 5.44138 5.45114 5.46832 5.47403 5.48127 5.49109 5.49782 5.50763 5.54007 5.55594 5.56838 5.58189 5.58915 5.59152 5.59222 5.59666 5.60830 5.63125 5.65650 5.66835 5.68133 5.69323 5.70803 5.71631 5.73027 5.74491 5.75698 5.75843 5.79309 5.80845 5.82087 5.83651 5.85701 5.88184 5.90153 5.93376 5.95075 5.96958 6.08898 6.40597 6.44855 6.49726 6.51688 6.57142 6.61471 6.64108 6.64670 6.66376 6.67373 6.68693 6.71015 6.73964 6.75776 6.77803 6.84717 6.85501 6.89682 6.92106 6.94197 6.94508 6.94891 6.95691 6.97399 6.98923 6.99275 7.00620 7.00958 7.02380 7.03239 7.04248 7.05737 7.06557 7.09226 7.09895 7.11528 7.15147 7.16121 7.18099 7.23505 7.35772 7.37292 7.37951 7.44432 7.47444 7.66101 8.03946 8.06213 14.37242 14.37570 14.37745 14.38358 14.38432 14.39055 14.39494 14.39726 14.39806 14.40342 14.40653 14.41479 14.42585 14.43048 14.43683 14.44046 14.44487 14.44868 14.45357 14.45877 14.46463 14.47456 14.47951 14.49406 14.51384 14.52525 14.60595 14.66253 14.66763 14.67205 14.67941 14.68160 14.69208 14.69589 14.70500 14.76615 14.94639 15.04248 15.04474 15.06205 15.06472 15.07015 15.07949 15.08201 15.09430 16.01750 19.34490 19.35031 19.36367 19.37295 19.38544 19.39173 19.40876 19.42695 19.45776 19.48174 19.51582 19.56480 19.60498 19.61465 19.63690 50.01558 50.02073 50.03193 50.03262 50.04074 50.05034 50.06030 50.08792 50.14064 66.98539 67.06373 67.07804 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.223920 -0.414495 -0.507031 -0.413660 -1.240674 0.749256 0.697275 0.294402 0.464101 0.402081 -0.845798 0.519586 -1.005138 0.492635 0.294836 0.528424 -0.760113 0.280941 -0.805678 0.497329 -0.710815 0.288191 -0.709566 0.291182 0.393856 -0.771473 0.472478 0.310892 -0.747520 0.333915 0.396662 -0.00000 -1.7066 2.9812 2.5471 4.2764 -101.8206 -77.4871 -72.9601 -0.3971 -7.3228 -7.5960 -17.7313 6.6022 11.1292 -0.3971 -7.3228 -7.5960 -14.8207 71.8821 6.8198 2.6921 -70.9903 16.5344 -51.3527 19.4116 2.7989 26.6163 -2524.2006 -1143.4773 -782.1574 -57.3923 -132.3642 9.0992 -64.5816 -78.9049 -13.7606 -553.7272 -504.6862 -421.1576 -5.4110 -14.6886 29.8838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0851805 RMSD=2.376e-09 Dipole=-0.4050269,0.7957579,1.4259673 Quadrupole=6.9568427,-7.4035497,0.446707,-6.4927985,8.5517301,5.2726609 PG=C01 [X(B1F3H18O9)] 0 0.4979691355 -1.3522504031 -0.8231010822 0 1.3194052595 -2.3949207378 -1.2437314082 0 -0.1494015449 -0.7714645054 -1.9357412605 0 -0.4949722671 -1.8377780014 0.0764521792 0 1.3050728289 -0.354914096 -0.0883908664 0 0.7787790153 0.3591213585 0.4962702678 0 2.0016633344 0.1377947049 -0.6517944724 0 0.5381211416 0.3520432598 4.3358561785 0 0.6545417232 2.842554127 -1.6336588358 0 -0.1041644882 -2.2864017559 1.8512117529 0 3.024429354 0.9988544099 -1.4222886498 0 2.5433956766 1.8627997383 -1.4806127177 0 0.1695233033 1.3466073055 1.3152519765 0 -0.7250815256 1.5695322162 0.9693971724 0 3.1110091561 0.68473852 -2.3315695281 0 0.029391679 0.9588644168 2.2141134483 0 1.5163864371 3.2547016489 -1.3837188926 0 1.435616598 3.4347651677 -0.4383084402 0 -0.1950991352 0.1639751204 3.7370313608 0 -0.0860338636 -0.779171986 3.4785859559 0 0.0005984654 -2.4261810523 2.8064205081 0 0.8933794314 -2.7796842067 2.907876427 0 -3.1251489086 -0.7449341418 0.1175509627 0 -3.541099715 -0.947480137 -0.7301185113 0 -2.2512208447 -1.1660695455 0.0716314466 0 -2.2930309208 1.850996561 0.2291819456 0 -2.7096572912 0.9575397312 0.2083810362 0 -2.9323651023 2.4501790147 0.6331486248 0 -0.8084680544 2.0004234155 -2.1107205062 0 -0.5416545395 1.0678028757 -2.1345800071 0 -1.3949316811 2.0531372994 -1.32807395