Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF128 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9441,-1.3383,-.3201;-.0333,-1.6778,-.3068;-1.1006,-.9458,.5459;1.5429,1.2901,.5326;2.1129,-2.6167,-.9096;-4.1233,1.5717,.0437;1.9207,-3.9736,1.8656;2.623,-4.0093,2.5184;.7752,1.9702,.4633;-.0406,1.6345,.9753;1.4555,-4.8113,1.9157;.519,2.1251,-.529;1.754,-2.1965,-.1235;1.8213,-2.8611,.6009;2.6016,.2568,.6479;2.3902,-.6472,.3296;-3.1851,1.7276,-.0806;-2.9237,1.2814,-.9066;-1.3103,1.0352,1.5878;-1.4771,1.2635,2.5066;-2.1008,1.33,1.0543;-1.821,.3797,-2.0765;-1.4765,-.349,-1.4888;-2.1526,-.028,-2.8805;.1181,2.2249,-1.9338;-.1676,3.0919,-2.2328;-.5992,1.5827,-2.143;3.4916,.4784,.3662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228784/Gau-28279.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228784/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF128 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 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 1.0078250 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 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 (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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 14 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9721 0.9636 1.6212 1.87 1.028 1.4839 0.9609 0.9591 0.9594 0.9596 1.6873 1.0199 1.0365 1.5319 1.4643 0.9854 1.7351 0.9814 0.9595 0.9745 1.6193 1.8433 0.9612 0.9982 0.9976 0.9605 1.7159 0.9606 0.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 14 14 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 106.3871 122.0547 110.2446 106.6697 125.2832 125.8854 110.2287 110.3606 109.3951 113.4609 108.9308 97.3753 106.3169 117.8509 112.6554 117.5449 118.5632 108.5071 107.3276 121.6203 107.578 157.2805 115.6663 109.0947 107.6568 100.9574 122.1707 96.1811 107.5872 106.8035 120.7245 116.2058 111.0164 107.7941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 7 13 17 1 22 1 9 9 9 7 13 17 1 22 2 4 10 12 14 16 21 23 27 2 4 10 12 14 16 21 23 27 13 15 19 25 13 15 19 22 25 13 15 19 25 13 15 19 22 25 4 1 2 1 20 6 1 4 5 4 1 2 1 20 6 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4513 174.4887 175.1232 178.7136 171.4289 170.7981 173.7535 173.6923 176.2425 181.2101 184.467 180.5001 179.7122 175.8141 171.783 188.6104 193.4801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 23 23 23 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 2 5 16 2 5 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -179.3406 61.3424 -54.8404 -54.7899 -174.1069 69.7103 -143.9051 87.3615 -46.0661 -20.5945 -149.3279 77.2445 -140.0249 97.1262 -33.6505 58.2895 -64.5594 164.6639 57.4152 -168.5992 -62.6987 71.2869 94.2104 -143.4217 -146.5973 -24.2294 -145.3471 91.2074 94.9395 -28.506 -7.6567 -147.1977 113.0258 -26.5152 -120.1789 100.2801 -148.1559 -15.7056 -174.7043 -47.3699 62.5444 -170.1212 49.256 168.2931 -59.2345 64.2678 -60.9639 -37.8248 -163.0565 -160.9979 73.7704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 595.0394333277 28 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= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00118 0.00130 0.00202 0.00272 0.00321 0.00372 0.00397 0.00540 0.00603 0.00699 0.00760 0.00949 0.01001 0.01064 0.01095 0.01563 0.01698 0.01776 0.01917 0.02037 0.02373 0.02778 0.02880 0.03176 0.03474 0.03589 0.03877 0.04191 0.04623 0.04833 0.05293 0.05513 0.06121 0.06532 0.06922 0.07230 0.07390 0.07772 0.07879 0.08425 0.08587 0.09199 0.09330 0.09889 0.10352 0.10885 0.11228 0.11392 0.12223 0.12499 0.12622 0.13168 0.14299 0.14720 0.15822 0.15944 0.17557 0.20600 0.38796 0.41550 0.42772 0.46367 0.47789 0.48782 0.50218 0.50504 0.52064 0.52839 0.53799 0.55265 0.55273 0.55349 0.55516 0.55583 0.55635 0.55830 0.58292 -2.06876117e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.83982 1.83071 3.17176 3.55604 1.92926 2.86381 1.82211 1.81774 1.82011 1.82025 3.26073 1.91154 1.95031 2.99629 2.81373 1.86166 3.31636 1.85675 1.81747 1.84556 3.14358 3.50510 1.82101 1.88083 1.87633 1.82019 3.32327 1.81943 1.86037 1.88393 2.24329 1.99240 1.86137 2.22418 2.19314 1.90993 1.93684 1.90936 1.98003 1.95174 1.58152 1.85186 2.04433 2.04774 2.13254 2.17747 1.90757 1.88783 2.24383 1.96173 2.69321 2.09225 1.90222 1.88457 1.76527 2.14826 1.65014 1.88197 1.79877 2.15810 2.10959 2.00024 1.89440 3.03776 3.08725 3.00611 3.07119 3.12512 2.92764 2.93051 2.93192 2.96705 3.17920 3.20168 3.22376 3.14891 3.16367 3.10913 2.93805 3.33863 3.39976 -2.95866 1.20557 -0.87847 -0.52081 -2.63976 1.55938 -2.69474 1.30806 -1.03534 -0.30800 -2.58838 1.35139 -2.60326 1.51844 -0.81733 0.64843 -1.51305 2.43437 1.10152 -2.43001 -0.99020 1.76145 1.54011 -2.53061 -2.67069 -0.45822 -2.35307 1.60904 1.84679 -0.47428 -0.26822 -3.07542 1.73656 -1.07064 -2.23792 1.23807 -3.00328 -0.42627 -2.66415 -0.34724 1.18213 -2.78415 0.86619 2.96149 -0.95392 1.11273 -1.26119 -0.66018 -3.03411 -2.76600 1.14326 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00009 0.00006 -0.00003 0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 -0.00002 0.00000 0.00013 -0.00001 0.00001 -0.00017 0.00001 -0.00000 -0.00001 -0.00013 0.00008 -0.00000 0.00002 0.00001 -0.00000 -0.00030 0.00000 0.00003 -0.00003 0.00011 -0.00004 0.00003 -0.00008 0.00000 -0.00001 -0.00000 -0.00004 -0.00011 0.00024 -0.00005 0.00003 -0.00000 -0.00011 0.00003 0.00003 -0.00003 -0.00001 -0.00022 0.00001 -0.00012 -0.00003 0.00001 0.00001 0.00012 0.00009 -0.00005 0.00003 -0.00006 -0.00011 0.00004 -0.00006 -0.00004 -0.00008 0.00004 0.00000 -0.00010 -0.00009 0.00013 0.00004 0.00005 0.00014 -0.00005 -0.00000 0.00007 0.00007 -0.00008 -0.00003 -0.00005 0.00009 -0.00011 -0.00021 -0.00038 -0.00027 -0.00021 -0.00038 -0.00027 -0.00009 -0.00027 -0.00013 -0.00001 -0.00019 -0.00005 0.00032 0.00024 0.00031 0.00092 0.00085 0.00092 -0.00036 -0.00028 -0.00032 -0.00024 0.00012 0.00011 0.00008 0.00007 -0.00026 -0.00019 -0.00019 -0.00012 0.00038 0.00029 0.00025 0.00016 0.00012 0.00003 0.00025 -0.00010 -0.00019 -0.00023 0.00013 0.00008 -0.00004 0.00016 0.00002 0.00009 0.00013 -0.00003 0.00001 0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00000 0.00001 0.00007 -0.00015 -0.00001 -0.00002 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00000 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00003 0.00004 -0.00007 0.00004 0.00002 0.00003 -0.00006 -0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00007 -0.00001 0.00012 -0.00003 0.00006 0.00011 -0.00001 -0.00017 -0.00005 -0.00010 -0.00002 -0.00001 0.00011 0.00005 -0.00025 0.00004 -0.00001 0.00025 0.00000 -0.00001 -0.00013 -0.00010 -0.00005 0.00013 0.00016 0.00021 -0.00002 -0.00003 -0.00005 0.00010 0.00009 0.00007 -0.00001 -0.00001 -0.00003 0.00009 0.00009 0.00007 0.00017 0.00004 0.00022 0.00009 -0.00004 -0.00009 -0.00001 -0.00006 -0.00015 -0.00013 -0.00014 -0.00012 -0.00015 -0.00001 -0.00010 0.00003 -0.00005 0.00009 0.00013 0.00015 -0.00019 -0.00012 -0.00010 -0.00003 0.00005 0.00003 0.00003 0.00025 0.00020 0.00029 0.00025 0.00024 0.00020 -0.00001 -0.00000 -0.00009 0.00007 -0.00005 0.00014 -0.00001 -0.00000 -0.00001 -0.00001 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0.00033 0.00027 0.00026 0.00027 0.00026 1.83981 1.83071 3.17167 3.55611 1.92922 2.86395 1.82210 1.81773 1.82010 1.82024 3.26064 1.91151 1.95028 2.99643 2.81376 1.86166 3.31624 1.85675 1.81746 1.84556 3.14352 3.50503 1.82100 1.88082 1.87632 1.82018 3.32303 1.81942 1.86038 1.88391 2.24346 1.99241 1.86139 2.22411 2.19315 1.90988 1.93688 1.90929 1.97996 1.95191 1.58152 1.85191 2.04436 2.04757 2.13257 2.17747 1.90752 1.88780 2.24363 1.96175 2.69307 2.09222 1.90222 1.88457 1.76534 2.14835 1.65007 1.88201 1.79875 2.15800 2.10964 2.00024 1.89435 3.03781 3.08726 3.00618 3.07120 3.12503 2.92760 2.93050 2.93188 2.96717 3.17914 3.20179 3.22389 3.14874 3.16364 3.10909 2.93825 3.33872 3.39964 -2.95900 1.20509 -0.87879 -0.52089 -2.63998 1.55932 -2.69485 1.30777 -1.03552 -0.30791 -2.58848 1.35141 -2.60295 1.51868 -0.81705 0.64944 -1.51211 2.43535 1.10133 -2.43025 -0.99030 1.76130 1.54019 -2.53059 -2.67061 -0.45821 -2.35347 1.60873 1.84646 -0.47452 -0.26799 -3.07514 1.73671 -1.07044 -2.23784 1.23820 -3.00290 -0.42622 -2.66453 -0.34760 1.18216 -2.78409 0.86620 2.96167 -0.95387 1.11307 -1.26087 -0.65992 -3.03385 -2.76573 1.14352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001387 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.032238e-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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 14 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9736 0.9688 1.6784 1.8818 1.0209 1.5155 0.9642 0.9619 0.9632 0.9632 1.7255 1.0115 1.0321 1.5856 1.489 0.9851 1.7549 0.9825 0.9618 0.9766 1.6635 1.8548 0.9636 0.9953 0.9929 0.9632 1.7586 0.9628 0.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 14 14 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 107.9415 128.5312 114.156 106.6487 127.4364 125.6578 109.4312 110.9727 109.398 113.4471 111.8265 90.6145 106.1037 117.1316 117.3269 122.1854 124.7597 109.2959 108.1647 128.5621 112.3986 154.3094 119.877 108.9893 107.978 101.1426 123.0859 94.5461 107.8291 103.0619 123.6501 120.8706 114.6051 108.5411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 9 9 7 13 17 1 22 1 9 9 9 7 13 17 1 2 4 10 12 14 16 21 23 27 2 4 10 12 14 16 21 23 13 15 19 25 13 15 19 22 25 13 15 19 25 13 15 19 22 4 1 2 1 20 6 1 4 5 4 1 2 1 20 6 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8862 172.2375 175.9664 179.0564 167.7411 167.9057 167.9869 169.9996 182.155 183.4429 184.7079 180.4194 181.2649 178.1402 168.3378 191.2894 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 3 23 23 23 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 2 5 16 2 5 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 -169.5187 69.0741 -50.3326 -29.8401 -151.2473 89.346 -154.3974 74.9465 -59.3208 -17.6474 -148.3035 77.4292 -149.1559 87.0004 -46.8293 37.1523 -86.6913 139.4789 63.1126 -139.2295 -56.7344 100.9235 88.2415 -144.9932 -153.0191 -26.2539 -134.8207 92.1914 105.8135 -27.1744 -15.3679 -176.2083 99.4973 -61.3431 -128.2232 70.9364 -172.0755 -24.4233 -152.6445 -19.8957 67.7311 -159.5201 49.6288 169.6808 -54.6555 63.755 -72.2611 -37.8257 -173.8418 -158.4799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0238270159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.123773 8.917337 0.000000 5.500864 4.663795 5.597821 6.256410 3.761258 9.741495 0.963159 0.000000 3.547005 3.683106 3.189981 1.020922 4.966481 4.909634 6.556766 7.102934 0.000000 3.144853 3.455581 2.567796 1.659098 5.158379 4.219976 6.393660 6.987554 1.011542 0.000000 4.831638 4.122774 5.000883 6.435871 3.729916 8.998735 0.963234 1.545025 7.144035 6.876604 0.000000 3.497791 3.724984 3.366041 1.691649 4.974992 4.638123 6.963484 7.580856 1.032058 1.667880 7.521726 0.000000 2.851457 1.881776 3.268621 3.629552 0.964217 7.261644 2.710435 3.388985 4.406786 4.487624 3.358801 4.576895 0.000000 3.369118 2.426952 3.678309 4.335123 1.557944 7.807510 1.725503 2.434246 5.130029 5.102451 2.417222 5.412519 0.985148 0.000000 3.740608 3.205390 3.626408 1.515465 3.305583 6.936795 4.681879 5.037864 2.534386 2.985986 5.473183 3.078286 2.722765 3.310651 0.000000 3.313475 2.586841 3.381422 2.201891 2.356459 7.067027 3.853725 4.282818 3.158763 3.468624 4.642394 3.542896 1.754943 2.374380 0.982550 0.000000 3.738537 4.647623 3.394628 4.754955 6.901892 0.961906 8.180701 8.990120 3.982267 3.320486 8.333970 3.705505 6.404388 6.992228 5.993118 6.136344 0.000000 3.330249 4.246133 3.244268 4.740783 6.403931 1.569967 7.928456 8.779860 4.063513 3.544124 8.074647 3.600623 6.018937 6.660270 5.890060 5.921279 0.976628 0.000000 2.895318 3.470881 2.033951 3.063860 5.643581 3.378899 6.336372 7.002187 2.589415 1.585569 6.616022 3.032262 4.884641 5.308795 4.073392 4.312220 2.633002 3.065523 0.000000 3.679639 4.191037 2.743000 3.652244 6.316550 3.776887 6.619951 7.215998 3.220262 2.228196 6.865709 3.818248 5.487013 5.788203 4.563735 4.860061 3.202900 3.803953 0.963638 0.000000 3.099486 3.867400 2.396180 3.695293 6.150180 2.384841 7.042028 7.770922 3.045253 2.128764 7.256095 3.200019 5.479629 5.963611 4.834630 5.037889 1.663511 2.226925 0.995291 1.584695 0.000000 2.647907 3.368248 3.099250 4.447023 5.109133 3.410016 7.137628 8.016723 4.062402 3.867908 7.333565 3.380860 4.961102 5.709540 5.310830 5.135658 2.767485 1.854821 3.861649 4.779572 3.395779 0.000000 1.678426 2.408503 2.255311 4.012458 4.303602 3.749936 6.161431 7.047548 3.803912 3.536980 6.346999 3.312551 4.083723 4.776797 4.687875 4.403373 3.026561 2.266724 3.442655 4.356511 3.183591 0.992909 0.000000 3.209993 3.857880 3.809047 5.298453 5.377008 3.959274 7.480980 8.388740 4.977150 4.818341 7.609614 4.254014 5.368007 6.091713 6.044845 5.768834 3.483549 2.513700 4.762532 5.661676 4.269207 0.963203 1.580909 0.000000 3.841412 4.160363 4.011819 3.023462 5.271326 4.604688 7.679121 8.374431 2.519493 2.992166 8.181430 1.488962 5.109858 6.033337 4.169094 4.424249 3.757274 3.349094 4.026217 4.908186 3.881835 2.712806 3.010708 3.405844 0.000000 4.749373 5.114008 4.883803 3.759014 6.182603 4.794270 8.637025 9.321846 3.142948 3.637790 9.144223 2.148284 6.054499 6.985527 4.968559 5.303916 4.051810 3.698741 4.665193 5.492806 4.410041 3.273702 3.769408 3.870170 0.962800 0.000000 3.360748 3.822159 3.651429 3.520924 5.155464 4.069471 7.525264 8.296946 3.044321 3.250784 7.927221 2.099240 5.022280 5.916994 4.580009 4.659821 3.264254 2.655206 3.929135 4.863222 3.635859 1.758600 2.206310 2.428512 0.984464 1.580808 0.000000 4.679635 4.085473 4.581184 2.209884 3.738828 7.826260 5.014552 5.208863 3.198064 3.766855 5.885648 3.742546 3.276586 3.770537 0.961762 1.585850 6.880101 6.792109 4.933696 5.351595 5.715104 6.182865 5.595050 6.896196 4.801092 5.519575 5.319157 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2669,-1.3038,-.2469;1.1358,-.9216,-.4632;.0857,-1.1232,.6875;.0618,2.0474,.4995;2.9119,.0196,-1.8322;-3.9855,-1.9166,1.1353;4.8605,-1.1512,.3103;5.6689,-.7257,.6154;-.9302,1.9007,.6908;-1.0406,1.1014,1.3009;4.9839,-2.0985,.4333;-1.4551,1.74,-.1831;2.7197,.0015,-.8875;3.507,-.4043,-.4562;1.5573,2.1666,.2849;2.0774,1.4703,-.1732;-3.2994,-1.2949,.8747;-3.0527,-1.4841,-.0511;-1.1703,-.2887,2.0525;-1.1245,-.3203,3.0145;-2.0157,-.7318,1.7704;-2.021,-1.2864,-1.5798;-1.106,-1.3904,-1.2085;-2.0969,-1.8676,-2.3442;-2.1561,1.4202,-1.4573;-2.9954,1.8374,-1.6775;-2.2219,.4589,-1.6588;2.0427,2.9964,.2564; 0.9691121 0.4081277 0.3776168 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.30349403e+00 -4.87487477e-01 -2.56045115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 -0.001076393 0.000387138 -0.001413982 0.002957598 -0.001665949 0.000530602 -0.000671340 0.001986201 0.004107223 -0.001776408 0.001499081 -0.000054910 0.001415877 -0.001496409 -0.002747630 -0.003958236 0.000424655 0.000208510 -0.000642033 0.002384092 -0.001936383 0.002945344 0.000003950 0.002843534 0.000672252 0.000192032 0.000258094 0.001532965 0.000516264 -0.000701202 -0.002268439 -0.003297337 0.000236355 0.000537400 -0.000539290 0.001981913 -0.002234072 0.002651298 0.000518098 0.000488435 -0.001285778 0.000611476 -0.000933031 0.000655673 0.000916553 0.000206759 -0.002187476 -0.000644602 0.002217717 0.000939254 0.000858550 0.000074871 -0.001213666 -0.003169878 0.000902013 -0.002133169 -0.001060598 -0.000694098 0.000027361 0.002742619 -0.001056024 0.000069240 0.000838502 0.000015175 0.002017101 0.001293404 -0.000277135 -0.001136838 -0.000730167 -0.001305245 -0.001157432 -0.002635972 0.000928974 -0.000346719 0.000426096 -0.000305427 0.002740022 -0.002051185 -0.001299725 -0.000436161 -0.001149125 0.003602226 0.000402862 -0.000075897 0.004107223 0.001631505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660606446823 -688.660606907953 -0.000000461130 -688.660606910924 -0.000000002971 -688.660606912478 -0.000000001554 -688.660606912768 -0.000000000289 -688.660606912797 -0.000000000029 -688.660606913 6 6.864496278846e+02 -2.798939626589e+03 8.325344331782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT9903.400S Tue Aug 1 12:13:49 2023 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 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 H -0.605108 0.386111 0.284675 0.502113 0.303837 0.310317 -0.621879 0.311072 -0.601086 0.437798 0.310426 0.450098 -0.780835 0.487040 -0.700773 0.430576 -0.633439 0.359544 -0.733061 0.326526 0.419025 -0.746887 0.406537 0.323512 -0.643053 0.298633 0.407495 0.310786 1.00000 -19.30729 -19.27284 -19.27283 -19.27179 -19.26795 -19.26709 -19.26181 -19.25238 -19.24240 -1.21416 -1.16828 -1.16283 -1.16038 -1.15834 -1.14939 -1.14631 -1.13729 -1.12694 -0.71948 -0.71533 -0.69301 -0.68812 -0.68668 -0.68355 -0.68236 -0.67403 -0.66501 -0.65832 -0.58476 -0.57351 -0.56063 -0.54523 -0.53354 -0.52342 -0.51754 -0.51301 -0.49999 -0.47443 -0.46857 -0.46619 -0.46493 -0.46404 -0.46225 -0.44698 -0.44022 -0.12552 -0.10695 -0.08565 -0.08268 -0.07028 -0.06056 -0.05446 -0.03158 -0.01969 -0.01404 -0.01019 0.00054 0.00722 0.01196 0.01786 0.02485 0.02697 0.02813 0.03374 0.04738 0.04826 0.05619 0.06172 0.07536 0.07983 0.08027 0.09006 0.09446 0.10092 0.10415 0.10835 0.11527 0.11716 0.12908 0.13409 0.14161 0.14651 0.14950 0.15404 0.15799 0.16264 0.16456 0.17052 0.17297 0.18537 0.19418 0.20437 0.21858 0.23551 0.25327 0.26261 0.30544 0.32647 0.32831 0.35044 0.37053 0.37651 0.37996 0.38787 0.39334 0.40656 0.41209 0.41816 0.42308 0.45254 0.45630 0.46776 0.47057 0.48378 0.49196 0.50122 0.51634 0.53311 0.55251 0.75321 0.78206 0.79552 0.79693 0.80813 0.82977 0.84578 0.85791 0.86252 0.86985 0.87708 0.88940 0.89788 0.90757 0.91272 0.91904 0.92849 0.93415 0.93949 0.94342 0.95148 0.95875 0.96888 0.98459 0.99370 1.00057 1.04148 1.08800 1.09856 1.12000 1.12748 1.14814 1.15274 1.16161 1.16557 1.17384 1.17976 1.19863 1.22505 1.23146 1.24057 1.25935 1.27305 1.28579 1.29455 1.30712 1.31430 1.32362 1.33395 1.34813 1.35536 1.37543 1.40228 1.40367 1.43606 1.44496 1.46233 1.47569 1.48277 1.50514 1.51314 1.53032 1.55731 1.56186 1.58616 1.59189 1.61296 1.63896 1.66647 1.68831 1.74420 1.77567 1.80867 1.84506 1.88739 1.89225 1.89999 1.90347 1.90893 1.92037 1.94770 1.99472 2.03592 2.10248 2.13070 2.13521 2.15487 2.17527 2.19631 2.21361 2.22805 2.23603 2.25382 2.25816 2.33175 2.34060 2.37185 2.40212 2.41401 2.42017 2.43591 2.48737 2.51634 2.55343 2.57002 2.58911 2.59569 2.61177 2.64752 2.68051 2.69785 2.72412 2.93383 2.95567 2.96375 2.97622 2.98424 2.99335 2.99513 2.99990 3.01326 3.01858 3.02684 3.03128 3.04112 3.04427 3.06047 3.07764 3.13439 3.15660 3.16345 3.16530 3.17432 3.18603 3.18907 3.20218 3.21097 3.23518 3.50900 3.55243 3.56685 3.57708 3.58162 3.59214 3.60506 3.60885 3.63156 3.68844 3.72412 3.73728 3.75918 3.76994 3.77410 3.78135 3.78914 3.80545 3.82725 4.79411 4.81429 4.83218 4.83741 4.86590 4.89149 4.89840 4.90848 4.95150 5.19105 5.22181 5.23307 5.24916 5.25988 5.31335 5.31846 5.36113 5.48431 5.50901 5.52895 5.53233 5.53523 5.53826 5.56082 5.60809 5.63438 5.69465 49.71894 49.73253 49.74721 49.75720 49.77222 49.78503 49.79193 49.79322 49.82476 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 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 H -0.670277 0.404969 0.311898 0.508284 0.300711 0.327254 -0.623955 0.312217 -0.579571 0.429925 0.307607 0.464559 -0.773563 0.484290 -0.733530 0.433422 -0.651395 0.353184 -0.726116 0.333589 0.404273 -0.722295 0.401074 0.327623 -0.659994 0.307955 0.400865 0.326997 1.00000 1.17405062e+00 -4.08541878e-01 -7.03593401e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9841 -1.0384 -0.1788 3.1647 11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166 33.4314 -16.8180 -16.6134 1.8898 2.7576 -1.5166 175.7309 9.7395 9.9696 11.9101 -63.5007 6.0531 -22.4867 -19.3021 -5.5149 2.3853 -566.0822 -572.8314 -333.5856 -172.6782 177.4200 42.0242 -1.9267 -33.6000 16.2120 -196.6669 -342.8348 -176.7417 -97.2863 41.7691 27.4993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6606069 2.853E-9 4.541E-6 2.8876763,5.150891,-8.0385672,-16.5641365,7.2872706,-9.6736886 C01 [X(H19O9)] 0.4254893 -1.1374399 0.2746652 0.000004257 0.000008964 -0.000007503 -0.000007392 0.000002742 0.000005939 0.000000438 -0.000001418 -0.000000475 -0.000005810 0.000006242 0.000005335 -0.000003031 0.000003613 0.000004001 0.000004440 -0.000003933 -0.000000387 -0.000000538 -0.000001512 0.000001528 -0.000004420 0.000000933 -0.000004505 0.000004706 0.000000602 -0.000014191 0.000000416 -0.000002967 -0.000001525 0.000004917 0.000002744 -0.000002461 0.000002635 -0.000002757 0.000013502 0.000003053 -0.000008195 -0.000010012 0.000001524 0.000004236 0.000004535 -0.000004958 -0.000001696 0.000001228 0.000007181 -0.000001807 0.000003006 0.000002518 0.000001256 0.000004493 -0.000004275 -0.000000019 -0.000010719 -0.000004495 -0.000004631 0.000000801 0.000000719 -0.000000636 -0.000004353 0.000008537 -0.000001450 0.000002691 -0.000003440 -0.000003464 0.000004274 -0.000002572 0.000002039 0.000000919 0.000005192 0.000002569 0.000003006 -0.000003360 0.000000770 0.000001966 -0.000001939 -0.000003482 0.000002670 -0.000000149 0.000002988 -0.000002089 -0.000004154 -0.000001731 -0.000001675 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.1099,-.1624;.0755,-1.5463,-.1149;-.9446,-.6536,.6788;1.4983,1.3683,.498;2.1499,-2.5409,-.904;-4.147,1.9095,-.0829;2.0509,-4.2455,1.7118;2.8167,-4.4941,2.2404;.7379,2.0412,.3911;-.0565,1.7414,.9408;1.3801,-4.9199,1.8637;.4572,2.1274,-.5983;1.8382,-2.2025,-.0566;1.9319,-2.9442,.585;2.5525,.3046,.7295;2.4284,-.6267,.4419;-3.1994,1.7514,-.1307;-3.016,1.2436,-.9445;-1.341,1.1058,1.6192;-1.5195,1.2653,2.5526;-2.1474,1.3752,1.1018;-1.9385,.2779,-2.1051;-1.524,-.3756,-1.4831;-2.2842,-.2112,-2.8594;.0224,2.1507,-2.0222;-.1349,2.9845,-2.4771;-.7142,1.5336,-2.236;3.4912,.4789,.8455; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF128 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.1099,-.1624;.0755,-1.5463,-.1149;-.9446,-.6536,.6788;1.4983,1.3683,.498;2.1499,-2.5409,-.904;-4.147,1.9095,-.0829;2.0509,-4.2455,1.7118;2.8167,-4.4941,2.2404;.7379,2.0412,.3911;-.0565,1.7414,.9408;1.38,-4.9199,1.8637;.4572,2.1274,-.5983;1.8382,-2.2025,-.0566;1.9319,-2.9442,.585;2.5525,.3046,.7295;2.4284,-.6267,.4419;-3.1994,1.7514,-.1307;-3.016,1.2436,-.9445;-1.341,1.1058,1.6192;-1.5195,1.2653,2.5526;-2.1474,1.3752,1.1018;-1.9385,.2779,-2.1051;-1.524,-.3756,-1.4831;-2.2842,-.2112,-2.8594;.0224,2.1507,-2.0222;-.1349,2.9845,-2.4771;-.7142,1.5336,-2.236;3.4912,.4789,.8455; Optimization basicity/ CONF128 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF128/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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 14 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9736 0.9688 1.6784 1.8818 1.0209 1.5155 0.9642 0.9619 0.9632 0.9632 1.7255 1.0115 1.0321 1.5856 1.489 0.9851 1.7549 0.9825 0.9618 0.9766 1.6635 1.8548 0.9636 0.9953 0.9929 0.9632 1.7586 0.9628 0.9845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 14 14 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 107.9415 128.5312 114.156 106.6487 127.4364 125.6578 109.4312 110.9727 109.398 113.4471 111.8265 90.6145 106.1037 117.1316 117.3269 122.1854 124.7597 109.2959 108.1647 128.5621 112.3986 154.3094 119.877 108.9893 107.978 101.1426 123.0859 94.5461 107.8291 103.0619 123.6501 120.8706 114.6051 108.5411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 7 13 17 1 22 1 9 9 9 7 13 17 1 22 2 4 10 12 14 16 21 23 27 2 4 10 12 14 16 21 23 27 13 15 19 25 13 15 19 22 25 13 15 19 25 13 15 19 22 25 4 1 2 1 20 6 1 4 5 4 1 2 1 20 6 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8862 172.2375 175.9664 179.0564 167.7411 167.9057 167.9869 169.9996 182.155 183.4429 184.7079 180.4194 181.2649 178.1402 168.3378 191.2894 194.7919 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 23 23 23 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 2 5 16 2 5 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -169.5187 69.0741 -50.3326 -29.8401 -151.2473 89.346 -154.3974 74.9465 -59.3208 -17.6474 -148.3035 77.4292 -149.1559 87.0004 -46.8293 37.1523 -86.6913 139.4789 63.1126 -139.2295 -56.7344 100.9235 88.2415 -144.9932 -153.0191 -26.2539 -134.8207 92.1914 105.8135 -27.1744 -15.3679 -176.2083 99.4973 -61.3431 -128.2232 70.9364 -172.0755 -24.4233 -152.6445 -19.8957 67.7311 -159.5201 49.6288 169.6808 -54.6555 63.755 -72.2611 -37.8257 -173.8418 -158.4799 65.504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00024 0.00046 0.00054 0.00061 0.00076 0.00104 0.00109 0.00129 0.00225 0.00303 0.00321 0.00386 0.00450 0.00463 0.00539 0.00706 0.00773 0.00850 0.00924 0.00985 0.01065 0.01097 0.01200 0.01287 0.01364 0.01433 0.01457 0.01519 0.01552 0.01616 0.01730 0.01786 0.01858 0.01953 0.02073 0.02138 0.02162 0.02241 0.02334 0.02367 0.02630 0.02782 0.02890 0.03124 0.03495 0.03926 0.04058 0.04669 0.05134 0.05376 0.05986 0.06593 0.07276 0.07540 0.07944 0.08328 0.09009 0.10376 0.11562 0.32788 0.36221 0.37717 0.41901 0.42884 0.44575 0.46070 0.46568 0.48108 0.49117 0.50438 0.53257 0.53480 0.53518 0.53642 0.53797 0.53978 0.54122 0.54194 Angle between quadratic step and forces= 78.93 degrees. 1 2 0.00094466 0.00000063 0.00000040 0.00000020 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.83982 1.83071 3.17176 3.55604 1.92926 2.86381 1.82211 1.81774 1.82011 1.82025 3.26073 1.91154 1.95031 2.99629 2.81373 1.86166 3.31636 1.85675 1.81747 1.84556 3.14358 3.50510 1.82101 1.88083 1.87633 1.82019 3.32327 1.81943 1.86037 1.88393 2.24329 1.99240 1.86137 2.22418 2.19314 1.90993 1.93684 1.90936 1.98003 1.95174 1.58152 1.85186 2.04433 2.04774 2.13254 2.17747 1.90757 1.88783 2.24383 1.96173 2.69321 2.09225 1.90222 1.88457 1.76527 2.14826 1.65014 1.88197 1.79877 2.15810 2.10959 2.00024 1.89440 3.03776 3.08725 3.00611 3.07119 3.12512 2.92764 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1.83070 3.17164 3.55610 1.92924 2.86389 1.82209 1.81773 1.82010 1.82024 3.26061 1.91153 1.95026 2.99634 2.81377 1.86166 3.31635 1.85675 1.81746 1.84558 3.14362 3.50477 1.82100 1.88082 1.87630 1.82018 3.32324 1.81942 1.86036 1.88397 2.24418 1.99283 1.86136 2.22406 2.19316 1.90984 1.93694 1.90922 1.98013 1.95210 1.58114 1.85193 2.04466 2.04726 2.13269 2.17717 1.90750 1.88777 2.24340 1.96200 2.69299 2.09224 1.90212 1.88458 1.76527 2.14876 1.64984 1.88200 1.79851 2.15803 2.10950 2.00037 1.89435 3.03729 3.08737 3.00615 3.07136 3.12500 2.92764 2.93062 2.93167 2.96705 3.17946 3.20183 3.22387 3.14862 3.16354 3.10882 2.93836 3.33875 3.39969 -2.96020 1.20347 -0.87988 -0.52038 -2.63990 1.55994 -2.69609 1.30603 -1.03704 -0.30716 -2.58822 1.35190 -2.60245 1.51881 -0.81707 0.65055 -1.51138 2.43593 1.10138 -2.43079 -0.99022 1.76080 1.54067 -2.53019 -2.67014 -0.45781 -2.35392 1.60833 1.84601 -0.47492 -0.26770 -3.07442 1.73705 -1.06966 -2.23750 1.23897 -3.00263 -0.42608 -2.66461 -0.34780 1.18204 -2.78433 0.86575 2.96139 -0.95403 1.11335 -1.26046 -0.65950 -3.03331 -2.76505 1.14433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003350 0.000945 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.897203e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.3186159893 28 28 28 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) -0.0236573754 0.000000 0.973591 0.000000 0.968770 1.570822 0.000000 3.439472 3.300771 3.176284 0.000000 3.355747 2.432022 3.955076 4.203767 0.000000 4.513198 5.456471 4.171904 5.700799 7.754353 0.000000 4.629798 3.811116 4.789787 5.770113 3.123773 8.917337 0.000000 5.500864 4.663795 5.597821 6.256410 3.761258 9.741495 0.963159 0.000000 3.547005 3.683106 3.189981 1.020922 4.966481 4.909634 6.556766 7.102934 0.000000 3.144853 3.455581 2.567796 1.659098 5.158379 4.219976 6.393660 6.987554 1.011542 0.000000 4.831638 4.122774 5.000883 6.435871 3.729916 8.998735 0.963234 1.545025 7.144035 6.876604 0.000000 3.497791 3.724984 3.366041 1.691649 4.974992 4.638123 6.963484 7.580856 1.032058 1.667880 7.521726 0.000000 2.851457 1.881776 3.268621 3.629552 0.964217 7.261644 2.710435 3.388985 4.406786 4.487624 3.358801 4.576895 0.000000 3.369118 2.426952 3.678309 4.335123 1.557944 7.807510 1.725503 2.434246 5.130029 5.102451 2.417222 5.412519 0.985148 0.000000 3.740608 3.205390 3.626408 1.515465 3.305583 6.936795 4.681879 5.037864 2.534386 2.985986 5.473183 3.078286 2.722765 3.310651 0.000000 3.313475 2.586841 3.381422 2.201891 2.356459 7.067027 3.853725 4.282818 3.158763 3.468624 4.642394 3.542896 1.754943 2.374380 0.982550 0.000000 3.738537 4.647623 3.394628 4.754955 6.901892 0.961906 8.180701 8.990120 3.982267 3.320486 8.333970 3.705505 6.404388 6.992228 5.993118 6.136344 0.000000 3.330249 4.246133 3.244268 4.740783 6.403931 1.569967 7.928456 8.779860 4.063513 3.544124 8.074647 3.600623 6.018937 6.660270 5.890060 5.921279 0.976628 0.000000 2.895318 3.470881 2.033951 3.063860 5.643581 3.378899 6.336372 7.002187 2.589415 1.585569 6.616022 3.032262 4.884641 5.308795 4.073392 4.312220 2.633002 3.065523 0.000000 3.679639 4.191037 2.743000 3.652244 6.316550 3.776887 6.619951 7.215998 3.220262 2.228196 6.865709 3.818248 5.487013 5.788203 4.563735 4.860061 3.202900 3.803953 0.963638 0.000000 3.099486 3.867400 2.396180 3.695293 6.150180 2.384841 7.042028 7.770922 3.045253 2.128764 7.256095 3.200019 5.479629 5.963611 4.834630 5.037889 1.663511 2.226925 0.995291 1.584695 0.000000 2.647907 3.368248 3.099250 4.447023 5.109133 3.410016 7.137628 8.016723 4.062402 3.867908 7.333565 3.380860 4.961102 5.709540 5.310830 5.135658 2.767485 1.854821 3.861649 4.779572 3.395779 0.000000 1.678426 2.408503 2.255311 4.012458 4.303602 3.749936 6.161431 7.047548 3.803912 3.536980 6.346999 3.312551 4.083723 4.776797 4.687875 4.403373 3.026561 2.266724 3.442655 4.356511 3.183591 0.992909 0.000000 3.209993 3.857880 3.809047 5.298453 5.377008 3.959274 7.480980 8.388740 4.977150 4.818341 7.609614 4.254014 5.368007 6.091713 6.044845 5.768834 3.483549 2.513700 4.762532 5.661676 4.269207 0.963203 1.580909 0.000000 3.841412 4.160363 4.011819 3.023462 5.271326 4.604688 7.679121 8.374431 2.519493 2.992166 8.181430 1.488962 5.109858 6.033337 4.169094 4.424249 3.757274 3.349094 4.026217 4.908186 3.881835 2.712806 3.010708 3.405844 0.000000 4.749373 5.114008 4.883803 3.759014 6.182603 4.794270 8.637025 9.321846 3.142948 3.637790 9.144223 2.148284 6.054499 6.985527 4.968559 5.303916 4.051810 3.698741 4.665193 5.492806 4.410041 3.273702 3.769408 3.870170 0.962800 0.000000 3.360748 3.822159 3.651429 3.520924 5.155464 4.069471 7.525264 8.296946 3.044321 3.250784 7.927221 2.099240 5.022280 5.916994 4.580009 4.659821 3.264254 2.655206 3.929135 4.863222 3.635859 1.758600 2.206310 2.428512 0.984464 1.580808 0.000000 4.679635 4.085473 4.581184 2.209884 3.738828 7.826260 5.014552 5.208863 3.198064 3.766855 5.885648 3.742546 3.276586 3.770537 0.961762 1.585850 6.880101 6.792109 4.933696 5.351595 5.715104 6.182865 5.595050 6.896196 4.801092 5.519575 5.319157 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2669,-1.3038,-.2469;1.1358,-.9216,-.4632;.0857,-1.1232,.6875;.0618,2.0474,.4995;2.9119,.0196,-1.8322;-3.9855,-1.9166,1.1353;4.8605,-1.1512,.3103;5.6689,-.7257,.6154;-.9302,1.9007,.6908;-1.0406,1.1014,1.3009;4.9839,-2.0985,.4333;-1.4551,1.74,-.1831;2.7197,.0015,-.8875;3.507,-.4043,-.4562;1.5573,2.1666,.2849;2.0774,1.4703,-.1732;-3.2994,-1.2949,.8747;-3.0527,-1.4841,-.0511;-1.1703,-.2887,2.0525;-1.1245,-.3203,3.0145;-2.0157,-.7318,1.7704;-2.021,-1.2864,-1.5798;-1.106,-1.3904,-1.2085;-2.0969,-1.8676,-2.3442;-2.1561,1.4202,-1.4573;-2.9954,1.8374,-1.6775;-2.2219,.4589,-1.6588;2.0427,2.9964,.2564; 0.9691121 0.4081277 0.3776168 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= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660606912779 -688.660606913 1 6.864496281108e+02 -2.798939625386e+03 8.325344317486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D+01 1.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.15D+00 1.51D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 9.21D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-05 4.68D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.45D-08 2.75D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.44D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.18D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.859 1.734 72.944 1.934 -0.006 72.660 90.533 2.210 85.655 2.242 0.641 87.376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3885.100S Tue Aug 1 12:21:56 2023 -19.30729 -19.27284 -19.27283 -19.27179 -19.26795 -19.26709 -19.26181 -19.25238 -19.24240 -1.21416 -1.16828 -1.16283 -1.16038 -1.15834 -1.14939 -1.14631 -1.13729 -1.12694 -0.71948 -0.71533 -0.69301 -0.68812 -0.68668 -0.68355 -0.68236 -0.67403 -0.66501 -0.65832 -0.58476 -0.57351 -0.56063 -0.54523 -0.53354 -0.52342 -0.51754 -0.51301 -0.49999 -0.47443 -0.46857 -0.46619 -0.46493 -0.46404 -0.46225 -0.44698 -0.44022 -0.12552 -0.10695 -0.08565 -0.08268 -0.07028 -0.06056 -0.05446 -0.03158 -0.01969 -0.01404 -0.01019 0.00054 0.00722 0.01196 0.01786 0.02485 0.02697 0.02813 0.03374 0.04738 0.04826 0.05619 0.06172 0.07536 0.07983 0.08027 0.09006 0.09446 0.10092 0.10415 0.10835 0.11527 0.11716 0.12908 0.13409 0.14161 0.14651 0.14950 0.15404 0.15799 0.16264 0.16456 0.17052 0.17297 0.18537 0.19418 0.20437 0.21858 0.23551 0.25327 0.26261 0.30544 0.32647 0.32831 0.35044 0.37053 0.37651 0.37996 0.38787 0.39334 0.40656 0.41209 0.41816 0.42308 0.45254 0.45630 0.46776 0.47057 0.48378 0.49196 0.50122 0.51634 0.53311 0.55251 0.75321 0.78206 0.79552 0.79693 0.80813 0.82977 0.84578 0.85791 0.86252 0.86985 0.87708 0.88940 0.89788 0.90757 0.91272 0.91904 0.92849 0.93415 0.93949 0.94342 0.95148 0.95875 0.96888 0.98459 0.99370 1.00057 1.04148 1.08800 1.09856 1.12000 1.12748 1.14814 1.15274 1.16161 1.16557 1.17384 1.17976 1.19863 1.22505 1.23146 1.24057 1.25935 1.27305 1.28579 1.29455 1.30712 1.31430 1.32362 1.33395 1.34813 1.35536 1.37543 1.40228 1.40367 1.43606 1.44496 1.46233 1.47569 1.48277 1.50514 1.51314 1.53032 1.55731 1.56186 1.58616 1.59189 1.61296 1.63896 1.66647 1.68831 1.74420 1.77567 1.80867 1.84506 1.88739 1.89225 1.89999 1.90347 1.90893 1.92037 1.94770 1.99472 2.03592 2.10248 2.13070 2.13521 2.15487 2.17527 2.19631 2.21361 2.22805 2.23603 2.25382 2.25816 2.33175 2.34060 2.37185 2.40212 2.41401 2.42017 2.43591 2.48737 2.51634 2.55343 2.57002 2.58911 2.59569 2.61177 2.64752 2.68051 2.69785 2.72412 2.93383 2.95567 2.96375 2.97622 2.98424 2.99335 2.99513 2.99990 3.01326 3.01858 3.02684 3.03128 3.04112 3.04427 3.06047 3.07764 3.13439 3.15660 3.16345 3.16530 3.17432 3.18603 3.18907 3.20218 3.21097 3.23518 3.50900 3.55243 3.56685 3.57708 3.58162 3.59214 3.60506 3.60885 3.63156 3.68844 3.72412 3.73728 3.75918 3.76994 3.77410 3.78135 3.78914 3.80545 3.82725 4.79411 4.81429 4.83218 4.83741 4.86590 4.89149 4.89840 4.90848 4.95150 5.19105 5.22181 5.23307 5.24916 5.25988 5.31335 5.31846 5.36113 5.48431 5.50901 5.52895 5.53233 5.53523 5.53826 5.56082 5.60809 5.63438 5.69465 49.71894 49.73253 49.74721 49.75720 49.77222 49.78503 49.79193 49.79322 49.82476 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 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 H -0.670277 0.404969 0.311897 0.508284 0.300711 0.327254 -0.623955 0.312217 -0.579571 0.429925 0.307607 0.464559 -0.773563 0.484290 -0.733530 0.433422 -0.651395 0.353184 -0.726116 0.333589 0.404273 -0.722295 0.401074 0.327623 -0.659994 0.307955 0.400865 0.326997 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.046590 -0.004131 0.823197 0.011438 0.026889 0.029043 0.011746 0.006402 0.048826 1.00000 1.17405070e+00 -4.08542127e-01 -7.03594136e-02 8.28591015e+01 1.73431562e+00 7.29435388e+01 1.93374965e+00 -5.50184976e-03 7.26596645e+01 -2.9661 -1.5905 0.0006 0.0008 0.0009 2.3947 18.6218 29.2738 38.8052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6200 29.2730 38.8051 49.9674 55.7017 69.7844 76.7942 84.2141 89.5405 97.2691 111.4495 146.0474 175.4225 185.4239 197.3732 200.0881 206.3300 225.1315 240.0604 267.0058 278.6516 288.8158 302.3615 308.4104 332.0418 351.8179 368.6322 369.0733 394.6821 397.3908 427.4065 471.0824 519.9060 536.6468 546.6705 556.0192 598.1376 610.2390 668.2553 704.0066 774.0953 794.8320 807.8826 886.2988 923.7366 940.8579 979.2179 1061.9733 1343.9315 1626.2780 1637.9956 1639.4418 1643.8980 1658.3756 1663.4828 1673.6644 1681.2378 1728.0037 1792.0062 2585.3397 2792.7405 2990.5646 3243.1220 3288.3195 3420.1991 3445.5495 3483.7592 3593.9921 3636.7339 3756.9969 3814.5741 3850.8990 3858.3877 3863.9757 3870.8944 3885.3258 3885.6831 3910.7399 5.1492 4.5411 5.5101 5.7030 5.1209 5.8399 5.3748 5.3480 6.3868 1.0257 5.4576 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0.000001976 -0.000001937 -0.000003483 0.000002672 -0.000000160 0.000002980 -0.000002090 -0.000004180 -0.000001736 -0.000001676 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.1099,-.1624;.0755,-1.5463,-.1149;-.9446,-.6536,.6788;1.4983,1.3683,.498;2.1499,-2.5409,-.904;-4.147,1.9095,-.0829;2.0509,-4.2455,1.7118;2.8167,-4.4941,2.2404;.7379,2.0412,.3911;-.0565,1.7414,.9408;1.3801,-4.9199,1.8637;.4572,2.1274,-.5983;1.8382,-2.2025,-.0566;1.9319,-2.9442,.585;2.5525,.3046,.7295;2.4284,-.6267,.4419;-3.1994,1.7514,-.1307;-3.016,1.2436,-.9445;-1.341,1.1058,1.6192;-1.5195,1.2653,2.5526;-2.1474,1.3752,1.1018;-1.9385,.2779,-2.1051;-1.524,-.3756,-1.4831;-2.2842,-.2112,-2.8594;.0224,2.1507,-2.0222;-.1349,2.9845,-2.4771;-.7142,1.5336,-2.236;3.4912,.4789,.8455; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF128 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.3186159893 28 28 28 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) -0.0236573754 0.000000 0.973591 0.000000 0.968770 1.570822 0.000000 3.439472 3.300771 3.176284 0.000000 3.355747 2.432022 3.955076 4.203767 0.000000 4.513198 5.456471 4.171904 5.700799 7.754353 0.000000 4.629798 3.811116 4.789787 5.770113 3.123773 8.917337 0.000000 5.500864 4.663795 5.597821 6.256410 3.761258 9.741495 0.963159 0.000000 3.547005 3.683106 3.189981 1.020922 4.966481 4.909634 6.556766 7.102934 0.000000 3.144853 3.455581 2.567796 1.659098 5.158379 4.219976 6.393660 6.987554 1.011542 0.000000 4.831638 4.122774 5.000883 6.435871 3.729916 8.998735 0.963234 1.545025 7.144035 6.876604 0.000000 3.497791 3.724984 3.366041 1.691649 4.974992 4.638123 6.963484 7.580856 1.032058 1.667880 7.521726 0.000000 2.851457 1.881776 3.268621 3.629552 0.964217 7.261644 2.710435 3.388985 4.406786 4.487624 3.358801 4.576895 0.000000 3.369118 2.426952 3.678309 4.335123 1.557944 7.807510 1.725503 2.434246 5.130029 5.102451 2.417222 5.412519 0.985148 0.000000 3.740608 3.205390 3.626408 1.515465 3.305583 6.936795 4.681879 5.037864 2.534386 2.985986 5.473183 3.078286 2.722765 3.310651 0.000000 3.313475 2.586841 3.381422 2.201891 2.356459 7.067027 3.853725 4.282818 3.158763 3.468624 4.642394 3.542896 1.754943 2.374380 0.982550 0.000000 3.738537 4.647623 3.394628 4.754955 6.901892 0.961906 8.180701 8.990120 3.982267 3.320486 8.333970 3.705505 6.404388 6.992228 5.993118 6.136344 0.000000 3.330249 4.246133 3.244268 4.740783 6.403931 1.569967 7.928456 8.779860 4.063513 3.544124 8.074647 3.600623 6.018937 6.660270 5.890060 5.921279 0.976628 0.000000 2.895318 3.470881 2.033951 3.063860 5.643581 3.378899 6.336372 7.002187 2.589415 1.585569 6.616022 3.032262 4.884641 5.308795 4.073392 4.312220 2.633002 3.065523 0.000000 3.679639 4.191037 2.743000 3.652244 6.316550 3.776887 6.619951 7.215998 3.220262 2.228196 6.865709 3.818248 5.487013 5.788203 4.563735 4.860061 3.202900 3.803953 0.963638 0.000000 3.099486 3.867400 2.396180 3.695293 6.150180 2.384841 7.042028 7.770922 3.045253 2.128764 7.256095 3.200019 5.479629 5.963611 4.834630 5.037889 1.663511 2.226925 0.995291 1.584695 0.000000 2.647907 3.368248 3.099250 4.447023 5.109133 3.410016 7.137628 8.016723 4.062402 3.867908 7.333565 3.380860 4.961102 5.709540 5.310830 5.135658 2.767485 1.854821 3.861649 4.779572 3.395779 0.000000 1.678426 2.408503 2.255311 4.012458 4.303602 3.749936 6.161431 7.047548 3.803912 3.536980 6.346999 3.312551 4.083723 4.776797 4.687875 4.403373 3.026561 2.266724 3.442655 4.356511 3.183591 0.992909 0.000000 3.209993 3.857880 3.809047 5.298453 5.377008 3.959274 7.480980 8.388740 4.977150 4.818341 7.609614 4.254014 5.368007 6.091713 6.044845 5.768834 3.483549 2.513700 4.762532 5.661676 4.269207 0.963203 1.580909 0.000000 3.841412 4.160363 4.011819 3.023462 5.271326 4.604688 7.679121 8.374431 2.519493 2.992166 8.181430 1.488962 5.109858 6.033337 4.169094 4.424249 3.757274 3.349094 4.026217 4.908186 3.881835 2.712806 3.010708 3.405844 0.000000 4.749373 5.114008 4.883803 3.759014 6.182603 4.794270 8.637025 9.321846 3.142948 3.637790 9.144223 2.148284 6.054499 6.985527 4.968559 5.303916 4.051810 3.698741 4.665193 5.492806 4.410041 3.273702 3.769408 3.870170 0.962800 0.000000 3.360748 3.822159 3.651429 3.520924 5.155464 4.069471 7.525264 8.296946 3.044321 3.250784 7.927221 2.099240 5.022280 5.916994 4.580009 4.659821 3.264254 2.655206 3.929135 4.863222 3.635859 1.758600 2.206310 2.428512 0.984464 1.580808 0.000000 4.679635 4.085473 4.581184 2.209884 3.738828 7.826260 5.014552 5.208863 3.198064 3.766855 5.885648 3.742546 3.276586 3.770537 0.961762 1.585850 6.880101 6.792109 4.933696 5.351595 5.715104 6.182865 5.595050 6.896196 4.801092 5.519575 5.319157 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2669,-1.3038,-.2469;1.1358,-.9216,-.4632;.0857,-1.1232,.6875;.0618,2.0474,.4995;2.9119,.0196,-1.8322;-3.9855,-1.9166,1.1353;4.8605,-1.1512,.3103;5.6689,-.7257,.6154;-.9302,1.9007,.6908;-1.0406,1.1014,1.3009;4.9839,-2.0985,.4333;-1.4551,1.74,-.1831;2.7197,.0015,-.8875;3.507,-.4043,-.4562;1.5573,2.1666,.2849;2.0774,1.4703,-.1732;-3.2994,-1.2949,.8747;-3.0527,-1.4841,-.0511;-1.1703,-.2887,2.0525;-1.1245,-.3203,3.0145;-2.0157,-.7318,1.7704;-2.021,-1.2864,-1.5798;-1.106,-1.3904,-1.2085;-2.0969,-1.8676,-2.3442;-2.1561,1.4202,-1.4573;-2.9954,1.8374,-1.6775;-2.2219,.4589,-1.6588;2.0427,2.9964,.2564; 0.9691121 0.4081277 0.3776168 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= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660606912765 -688.660606913 1 6.864496277687e+02 -2.798939625652e+03 8.325344323562e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT51.300S Tue Aug 1 12:22:03 2023 -19.30729 -19.27284 -19.27283 -19.27179 -19.26795 -19.26709 -19.26181 -19.25238 -19.24240 -1.21416 -1.16828 -1.16283 -1.16038 -1.15834 -1.14939 -1.14631 -1.13729 -1.12694 -0.71948 -0.71533 -0.69301 -0.68812 -0.68668 -0.68355 -0.68236 -0.67403 -0.66501 -0.65832 -0.58476 -0.57351 -0.56063 -0.54523 -0.53354 -0.52342 -0.51754 -0.51301 -0.49999 -0.47443 -0.46857 -0.46619 -0.46493 -0.46404 -0.46225 -0.44698 -0.44022 -0.12552 -0.10695 -0.08565 -0.08268 -0.07028 -0.06056 -0.05446 -0.03158 -0.01969 -0.01404 -0.01019 0.00054 0.00722 0.01196 0.01786 0.02485 0.02697 0.02813 0.03374 0.04738 0.04826 0.05619 0.06172 0.07536 0.07983 0.08027 0.09006 0.09446 0.10092 0.10415 0.10835 0.11527 0.11716 0.12908 0.13409 0.14161 0.14651 0.14950 0.15404 0.15799 0.16264 0.16456 0.17052 0.17297 0.18537 0.19418 0.20437 0.21858 0.23551 0.25327 0.26261 0.30544 0.32647 0.32831 0.35044 0.37053 0.37651 0.37996 0.38787 0.39334 0.40656 0.41209 0.41816 0.42308 0.45254 0.45630 0.46776 0.47057 0.48378 0.49196 0.50122 0.51634 0.53311 0.55251 0.75321 0.78206 0.79552 0.79693 0.80813 0.82977 0.84578 0.85791 0.86252 0.86985 0.87708 0.88940 0.89788 0.90757 0.91272 0.91904 0.92849 0.93415 0.93949 0.94342 0.95148 0.95875 0.96888 0.98459 0.99370 1.00057 1.04148 1.08800 1.09856 1.12000 1.12748 1.14814 1.15274 1.16161 1.16557 1.17384 1.17976 1.19863 1.22505 1.23146 1.24057 1.25935 1.27305 1.28579 1.29455 1.30712 1.31430 1.32362 1.33395 1.34813 1.35536 1.37543 1.40228 1.40367 1.43606 1.44496 1.46233 1.47569 1.48277 1.50514 1.51314 1.53032 1.55731 1.56186 1.58616 1.59189 1.61296 1.63896 1.66647 1.68831 1.74420 1.77567 1.80867 1.84506 1.88739 1.89225 1.89999 1.90347 1.90893 1.92037 1.94770 1.99472 2.03592 2.10248 2.13070 2.13521 2.15487 2.17527 2.19631 2.21361 2.22805 2.23603 2.25382 2.25816 2.33175 2.34060 2.37185 2.40212 2.41401 2.42017 2.43591 2.48737 2.51634 2.55343 2.57002 2.58911 2.59569 2.61177 2.64752 2.68051 2.69785 2.72412 2.93383 2.95567 2.96375 2.97622 2.98424 2.99335 2.99513 2.99990 3.01326 3.01858 3.02684 3.03128 3.04112 3.04427 3.06047 3.07764 3.13439 3.15660 3.16345 3.16530 3.17432 3.18603 3.18907 3.20218 3.21097 3.23518 3.50900 3.55243 3.56685 3.57708 3.58162 3.59214 3.60506 3.60885 3.63156 3.68844 3.72412 3.73728 3.75918 3.76994 3.77410 3.78135 3.78914 3.80545 3.82725 4.79411 4.81429 4.83218 4.83741 4.86590 4.89149 4.89840 4.90848 4.95150 5.19105 5.22181 5.23307 5.24916 5.25988 5.31335 5.31846 5.36113 5.48431 5.50901 5.52895 5.53233 5.53523 5.53826 5.56082 5.60809 5.63438 5.69465 49.71894 49.73253 49.74721 49.75720 49.77222 49.78503 49.79193 49.79322 49.82476 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 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 H -0.670277 0.404969 0.311898 0.508284 0.300711 0.327254 -0.623955 0.312217 -0.579571 0.429925 0.307607 0.464559 -0.773563 0.484290 -0.733531 0.433422 -0.651394 0.353184 -0.726116 0.333589 0.404273 -0.722295 0.401074 0.327623 -0.659994 0.307955 0.400865 0.326997 1.00000 2.9841 -1.0384 -0.1788 3.1647 11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166 33.4314 -16.8180 -16.6134 1.8898 2.7576 -1.5166 175.7309 9.7395 9.9696 11.9101 -63.5006 6.0531 -22.4867 -19.3021 -5.5149 2.3853 -566.0824 -572.8314 -333.5856 -172.6782 177.4200 42.0242 -1.9267 -33.6000 16.2120 -196.6669 -342.8348 -176.7417 -97.2863 41.7691 27.4993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF128 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6606069 RMSD=1.836e-09 Dipole=0.4254894,-1.1374397,0.2746654 Quadrupole=2.8876764,5.1508908,-8.0385672,-16.5641368,7.2872701,-9.6736879 PG=C01 [X(H19O9)] 0 -0.793510183 -1.1099419662 -0.1623601039 0 0.0754993057 -1.5463462951 -0.1149001735 0 -0.9446422627 -0.6536494938 0.6787534763 0 1.4982513233 1.3683198627 0.497953499 0 2.149878752 -2.5408526981 -0.9039757709 0 -4.146997179 1.9094574494 -0.0829457983 0 2.0508950289 -4.2455381799 1.7117855165 0 2.8166870952 -4.4941225642 2.2404104036 0 0.7379242806 2.0411950347 0.3910744708 0 -0.056528 1.7413808007 0.9407781706 0 1.3800500826 -4.9198626542 1.8636857348 0 0.4572481119 2.1273516523 -0.5983399429 0 1.8382180817 -2.2024731576 -0.0565793012 0 1.9319253319 -2.9441787875 0.584988343 0 2.5525081399 0.3045746484 0.7295200999 0 2.4283649079 -0.6266908494 0.4418804151 0 -3.1993618277 1.7514457753 -0.1307263314 0 -3.0160247491 1.2436052359 -0.9445369977 0 -1.3409673172 1.1057516023 1.6191733962 0 -1.5194812079 1.2652876623 2.5525966392 0 -2.1473713769 1.3751893898 1.1017575357 0 -1.9385149152 0.2779494022 -2.1050728803 0 -1.5240056507 -0.3756240517 -1.4830669386 0 -2.2841961617 -0.2111643992 -2.859415481 0 0.0224410722 2.1506754314 -2.0222102648 0 -0.1348619214 2.9845237358 -2.4771121389 0 -0.7142491949 1.5336199032 -2.2359862185 0 3.4911987988 0.4789444999 0.8454576154 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.1099,-.1624;.0755,-1.5463,-.1149;-.9446,-.6536,.6788;1.4983,1.3683,.498;2.1499,-2.5409,-.904;-4.147,1.9095,-.0829;2.0509,-4.2455,1.7118;2.8167,-4.4941,2.2404;.7379,2.0412,.3911;-.0565,1.7414,.9408;1.38,-4.9199,1.8637;.4572,2.1274,-.5983;1.8382,-2.2025,-.0566;1.9319,-2.9442,.585;2.5525,.3046,.7295;2.4284,-.6267,.4419;-3.1994,1.7514,-.1307;-3.016,1.2436,-.9445;-1.341,1.1058,1.6192;-1.5195,1.2653,2.5526;-2.1474,1.3752,1.1018;-1.9385,.2779,-2.1051;-1.524,-.3756,-1.4831;-2.2842,-.2112,-2.8594;.0224,2.1507,-2.0222;-.1349,2.9845,-2.4771;-.7142,1.5336,-2.236;3.4912,.4789,.8455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF128 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.3186159893 28 28 28 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) -0.0236573754 0.000000 0.973591 0.000000 0.968770 1.570822 0.000000 3.439472 3.300771 3.176284 0.000000 3.355747 2.432022 3.955076 4.203767 0.000000 4.513198 5.456471 4.171904 5.700799 7.754353 0.000000 4.629798 3.811116 4.789787 5.770113 3.123773 8.917337 0.000000 5.500864 4.663795 5.597821 6.256410 3.761258 9.741495 0.963159 0.000000 3.547005 3.683106 3.189981 1.020922 4.966481 4.909634 6.556766 7.102934 0.000000 3.144853 3.455581 2.567796 1.659098 5.158379 4.219976 6.393660 6.987554 1.011542 0.000000 4.831638 4.122774 5.000883 6.435871 3.729916 8.998735 0.963234 1.545025 7.144035 6.876604 0.000000 3.497791 3.724984 3.366041 1.691649 4.974992 4.638123 6.963484 7.580856 1.032058 1.667880 7.521726 0.000000 2.851457 1.881776 3.268621 3.629552 0.964217 7.261644 2.710435 3.388985 4.406786 4.487624 3.358801 4.576895 0.000000 3.369118 2.426952 3.678309 4.335123 1.557944 7.807510 1.725503 2.434246 5.130029 5.102451 2.417222 5.412519 0.985148 0.000000 3.740608 3.205390 3.626408 1.515465 3.305583 6.936795 4.681879 5.037864 2.534386 2.985986 5.473183 3.078286 2.722765 3.310651 0.000000 3.313475 2.586841 3.381422 2.201891 2.356459 7.067027 3.853725 4.282818 3.158763 3.468624 4.642394 3.542896 1.754943 2.374380 0.982550 0.000000 3.738537 4.647623 3.394628 4.754955 6.901892 0.961906 8.180701 8.990120 3.982267 3.320486 8.333970 3.705505 6.404388 6.992228 5.993118 6.136344 0.000000 3.330249 4.246133 3.244268 4.740783 6.403931 1.569967 7.928456 8.779860 4.063513 3.544124 8.074647 3.600623 6.018937 6.660270 5.890060 5.921279 0.976628 0.000000 2.895318 3.470881 2.033951 3.063860 5.643581 3.378899 6.336372 7.002187 2.589415 1.585569 6.616022 3.032262 4.884641 5.308795 4.073392 4.312220 2.633002 3.065523 0.000000 3.679639 4.191037 2.743000 3.652244 6.316550 3.776887 6.619951 7.215998 3.220262 2.228196 6.865709 3.818248 5.487013 5.788203 4.563735 4.860061 3.202900 3.803953 0.963638 0.000000 3.099486 3.867400 2.396180 3.695293 6.150180 2.384841 7.042028 7.770922 3.045253 2.128764 7.256095 3.200019 5.479629 5.963611 4.834630 5.037889 1.663511 2.226925 0.995291 1.584695 0.000000 2.647907 3.368248 3.099250 4.447023 5.109133 3.410016 7.137628 8.016723 4.062402 3.867908 7.333565 3.380860 4.961102 5.709540 5.310830 5.135658 2.767485 1.854821 3.861649 4.779572 3.395779 0.000000 1.678426 2.408503 2.255311 4.012458 4.303602 3.749936 6.161431 7.047548 3.803912 3.536980 6.346999 3.312551 4.083723 4.776797 4.687875 4.403373 3.026561 2.266724 3.442655 4.356511 3.183591 0.992909 0.000000 3.209993 3.857880 3.809047 5.298453 5.377008 3.959274 7.480980 8.388740 4.977150 4.818341 7.609614 4.254014 5.368007 6.091713 6.044845 5.768834 3.483549 2.513700 4.762532 5.661676 4.269207 0.963203 1.580909 0.000000 3.841412 4.160363 4.011819 3.023462 5.271326 4.604688 7.679121 8.374431 2.519493 2.992166 8.181430 1.488962 5.109858 6.033337 4.169094 4.424249 3.757274 3.349094 4.026217 4.908186 3.881835 2.712806 3.010708 3.405844 0.000000 4.749373 5.114008 4.883803 3.759014 6.182603 4.794270 8.637025 9.321846 3.142948 3.637790 9.144223 2.148284 6.054499 6.985527 4.968559 5.303916 4.051810 3.698741 4.665193 5.492806 4.410041 3.273702 3.769408 3.870170 0.962800 0.000000 3.360748 3.822159 3.651429 3.520924 5.155464 4.069471 7.525264 8.296946 3.044321 3.250784 7.927221 2.099240 5.022280 5.916994 4.580009 4.659821 3.264254 2.655206 3.929135 4.863222 3.635859 1.758600 2.206310 2.428512 0.984464 1.580808 0.000000 4.679635 4.085473 4.581184 2.209884 3.738828 7.826260 5.014552 5.208863 3.198064 3.766855 5.885648 3.742546 3.276586 3.770537 0.961762 1.585850 6.880101 6.792109 4.933696 5.351595 5.715104 6.182865 5.595050 6.896196 4.801092 5.519575 5.319157 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2669,-1.3038,-.2469;1.1358,-.9216,-.4632;.0857,-1.1232,.6875;.0618,2.0474,.4995;2.9119,.0196,-1.8322;-3.9855,-1.9166,1.1353;4.8605,-1.1512,.3103;5.6689,-.7257,.6154;-.9302,1.9007,.6908;-1.0406,1.1014,1.3009;4.9839,-2.0985,.4333;-1.4551,1.74,-.1831;2.7197,.0015,-.8875;3.507,-.4043,-.4562;1.5573,2.1666,.2849;2.0774,1.4703,-.1732;-3.2994,-1.2949,.8747;-3.0527,-1.4841,-.0511;-1.1703,-.2887,2.0525;-1.1245,-.3203,3.0145;-2.0157,-.7318,1.7704;-2.021,-1.2864,-1.5798;-1.106,-1.3904,-1.2085;-2.0969,-1.8676,-2.3442;-2.1561,1.4202,-1.4573;-2.9954,1.8374,-1.6775;-2.2219,.4589,-1.6588;2.0427,2.9964,.2564; 0.9691121 0.4081277 0.3776168 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= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660606912765 -688.660606913 1 6.864496277687e+02 -2.798939625652e+03 8.325344323562e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1289.100S Tue Aug 1 12:25:06 2023 -19.30729 -19.27284 -19.27283 -19.27179 -19.26795 -19.26709 -19.26181 -19.25238 -19.24240 -1.21416 -1.16828 -1.16283 -1.16038 -1.15834 -1.14939 -1.14631 -1.13729 -1.12694 -0.71948 -0.71533 -0.69301 -0.68812 -0.68668 -0.68355 -0.68236 -0.67403 -0.66501 -0.65832 -0.58476 -0.57351 -0.56063 -0.54523 -0.53354 -0.52342 -0.51754 -0.51301 -0.49999 -0.47443 -0.46857 -0.46619 -0.46493 -0.46404 -0.46225 -0.44698 -0.44022 -0.12552 -0.10695 -0.08565 -0.08268 -0.07028 -0.06056 -0.05446 -0.03158 -0.01969 -0.01404 -0.01019 0.00054 0.00722 0.01196 0.01786 0.02485 0.02697 0.02813 0.03374 0.04738 0.04826 0.05619 0.06172 0.07536 0.07983 0.08027 0.09006 0.09446 0.10092 0.10415 0.10835 0.11527 0.11716 0.12908 0.13409 0.14161 0.14651 0.14950 0.15404 0.15799 0.16264 0.16456 0.17052 0.17297 0.18537 0.19418 0.20437 0.21858 0.23551 0.25327 0.26261 0.30544 0.32647 0.32831 0.35044 0.37053 0.37651 0.37996 0.38787 0.39334 0.40656 0.41209 0.41816 0.42308 0.45254 0.45630 0.46776 0.47057 0.48378 0.49196 0.50122 0.51634 0.53311 0.55251 0.75321 0.78206 0.79552 0.79693 0.80813 0.82977 0.84578 0.85791 0.86252 0.86985 0.87708 0.88940 0.89788 0.90757 0.91272 0.91904 0.92849 0.93415 0.93949 0.94342 0.95148 0.95875 0.96888 0.98459 0.99370 1.00057 1.04148 1.08800 1.09856 1.12000 1.12748 1.14814 1.15274 1.16161 1.16557 1.17384 1.17976 1.19863 1.22505 1.23146 1.24057 1.25935 1.27305 1.28579 1.29455 1.30712 1.31430 1.32362 1.33395 1.34813 1.35536 1.37543 1.40228 1.40367 1.43606 1.44496 1.46233 1.47569 1.48277 1.50514 1.51314 1.53032 1.55731 1.56186 1.58616 1.59189 1.61296 1.63896 1.66647 1.68831 1.74420 1.77567 1.80867 1.84506 1.88739 1.89225 1.89999 1.90347 1.90893 1.92037 1.94770 1.99472 2.03592 2.10248 2.13070 2.13521 2.15487 2.17527 2.19631 2.21361 2.22805 2.23603 2.25382 2.25816 2.33175 2.34060 2.37185 2.40212 2.41401 2.42017 2.43591 2.48737 2.51634 2.55343 2.57002 2.58911 2.59569 2.61177 2.64752 2.68051 2.69785 2.72412 2.93383 2.95567 2.96375 2.97622 2.98424 2.99335 2.99513 2.99990 3.01326 3.01858 3.02684 3.03128 3.04112 3.04427 3.06047 3.07764 3.13439 3.15660 3.16345 3.16530 3.17432 3.18603 3.18907 3.20218 3.21097 3.23518 3.50900 3.55243 3.56685 3.57708 3.58162 3.59214 3.60506 3.60885 3.63156 3.68844 3.72412 3.73728 3.75918 3.76994 3.77410 3.78135 3.78914 3.80545 3.82725 4.79411 4.81429 4.83218 4.83741 4.86590 4.89149 4.89840 4.90848 4.95150 5.19105 5.22181 5.23307 5.24916 5.25988 5.31335 5.31846 5.36113 5.48431 5.50901 5.52895 5.53233 5.53523 5.53826 5.56082 5.60809 5.63438 5.69465 49.71894 49.73253 49.74721 49.75720 49.77222 49.78503 49.79193 49.79322 49.82476 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 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 H -0.670277 0.404969 0.311898 0.508284 0.300711 0.327254 -0.623955 0.312217 -0.579571 0.429925 0.307607 0.464559 -0.773563 0.484290 -0.733531 0.433422 -0.651394 0.353184 -0.726116 0.333589 0.404273 -0.722295 0.401074 0.327623 -0.659994 0.307955 0.400865 0.326997 1.00000 2.9841 -1.0384 -0.1788 3.1647 11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166 33.4314 -16.8180 -16.6134 1.8898 2.7576 -1.5166 175.7309 9.7395 9.9696 11.9101 -63.5006 6.0531 -22.4867 -19.3021 -5.5149 2.3853 -566.0824 -572.8314 -333.5856 -172.6782 177.4200 42.0242 -1.9267 -33.6000 16.2120 -196.6669 -342.8348 -176.7417 -97.2863 41.7691 27.4993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF128 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6606069 RMSD=1.836e-09 Dipole=0.4254894,-1.1374397,0.2746654 Quadrupole=2.8876764,5.1508908,-8.0385672,-16.5641368,7.2872701,-9.6736879 PG=C01 [X(H19O9)] 0 -0.793510183 -1.1099419662 -0.1623601039 0 0.0754993057 -1.5463462951 -0.1149001735 0 -0.9446422627 -0.6536494938 0.6787534763 0 1.4982513233 1.3683198627 0.497953499 0 2.149878752 -2.5408526981 -0.9039757709 0 -4.146997179 1.9094574494 -0.0829457983 0 2.0508950289 -4.2455381799 1.7117855165 0 2.8166870952 -4.4941225642 2.2404104036 0 0.7379242806 2.0411950347 0.3910744708 0 -0.056528 1.7413808007 0.9407781706 0 1.3800500826 -4.9198626542 1.8636857348 0 0.4572481119 2.1273516523 -0.5983399429 0 1.8382180817 -2.2024731576 -0.0565793012 0 1.9319253319 -2.9441787875 0.584988343 0 2.5525081399 0.3045746484 0.7295200999 0 2.4283649079 -0.6266908494 0.4418804151 0 -3.1993618277 1.7514457753 -0.1307263314 0 -3.0160247491 1.2436052359 -0.9445369977 0 -1.3409673172 1.1057516023 1.6191733962 0 -1.5194812079 1.2652876623 2.5525966392 0 -2.1473713769 1.3751893898 1.1017575357 0 -1.9385149152 0.2779494022 -2.1050728803 0 -1.5240056507 -0.3756240517 -1.4830669386 0 -2.2841961617 -0.2111643992 -2.859415481 0 0.0224410722 2.1506754314 -2.0222102648 0 -0.1348619214 2.9845237358 -2.4771121389 0 -0.7142491949 1.5336199032 -2.2359862185 0 3.4911987988 0.4789444999 0.8454576154 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.1099,-.1624;.0755,-1.5463,-.1149;-.9446,-.6536,.6788;1.4983,1.3683,.498;2.1499,-2.5409,-.904;-4.147,1.9095,-.0829;2.0509,-4.2455,1.7118;2.8167,-4.4941,2.2404;.7379,2.0412,.3911;-.0565,1.7414,.9408;1.38,-4.9199,1.8637;.4572,2.1274,-.5983;1.8382,-2.2025,-.0566;1.9319,-2.9442,.585;2.5525,.3046,.7295;2.4284,-.6267,.4419;-3.1994,1.7514,-.1307;-3.016,1.2436,-.9445;-1.341,1.1058,1.6192;-1.5195,1.2653,2.5526;-2.1474,1.3752,1.1018;-1.9385,.2779,-2.1051;-1.524,-.3756,-1.4831;-2.2842,-.2112,-2.8594;.0224,2.1507,-2.0222;-.1349,2.9845,-2.4771;-.7142,1.5336,-2.236;3.4912,.4789,.8455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF128 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 591.3186159893 28 28 28 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) -0.0236573754 0.000000 0.973591 0.000000 0.968770 1.570822 0.000000 3.439472 3.300771 3.176284 0.000000 3.355747 2.432022 3.955076 4.203767 0.000000 4.513198 5.456471 4.171904 5.700799 7.754353 0.000000 4.629798 3.811116 4.789787 5.770113 3.123773 8.917337 0.000000 5.500864 4.663795 5.597821 6.256410 3.761258 9.741495 0.963159 0.000000 3.547005 3.683106 3.189981 1.020922 4.966481 4.909634 6.556766 7.102934 0.000000 3.144853 3.455581 2.567796 1.659098 5.158379 4.219976 6.393660 6.987554 1.011542 0.000000 4.831638 4.122774 5.000883 6.435871 3.729916 8.998735 0.963234 1.545025 7.144035 6.876604 0.000000 3.497791 3.724984 3.366041 1.691649 4.974992 4.638123 6.963484 7.580856 1.032058 1.667880 7.521726 0.000000 2.851457 1.881776 3.268621 3.629552 0.964217 7.261644 2.710435 3.388985 4.406786 4.487624 3.358801 4.576895 0.000000 3.369118 2.426952 3.678309 4.335123 1.557944 7.807510 1.725503 2.434246 5.130029 5.102451 2.417222 5.412519 0.985148 0.000000 3.740608 3.205390 3.626408 1.515465 3.305583 6.936795 4.681879 5.037864 2.534386 2.985986 5.473183 3.078286 2.722765 3.310651 0.000000 3.313475 2.586841 3.381422 2.201891 2.356459 7.067027 3.853725 4.282818 3.158763 3.468624 4.642394 3.542896 1.754943 2.374380 0.982550 0.000000 3.738537 4.647623 3.394628 4.754955 6.901892 0.961906 8.180701 8.990120 3.982267 3.320486 8.333970 3.705505 6.404388 6.992228 5.993118 6.136344 0.000000 3.330249 4.246133 3.244268 4.740783 6.403931 1.569967 7.928456 8.779860 4.063513 3.544124 8.074647 3.600623 6.018937 6.660270 5.890060 5.921279 0.976628 0.000000 2.895318 3.470881 2.033951 3.063860 5.643581 3.378899 6.336372 7.002187 2.589415 1.585569 6.616022 3.032262 4.884641 5.308795 4.073392 4.312220 2.633002 3.065523 0.000000 3.679639 4.191037 2.743000 3.652244 6.316550 3.776887 6.619951 7.215998 3.220262 2.228196 6.865709 3.818248 5.487013 5.788203 4.563735 4.860061 3.202900 3.803953 0.963638 0.000000 3.099486 3.867400 2.396180 3.695293 6.150180 2.384841 7.042028 7.770922 3.045253 2.128764 7.256095 3.200019 5.479629 5.963611 4.834630 5.037889 1.663511 2.226925 0.995291 1.584695 0.000000 2.647907 3.368248 3.099250 4.447023 5.109133 3.410016 7.137628 8.016723 4.062402 3.867908 7.333565 3.380860 4.961102 5.709540 5.310830 5.135658 2.767485 1.854821 3.861649 4.779572 3.395779 0.000000 1.678426 2.408503 2.255311 4.012458 4.303602 3.749936 6.161431 7.047548 3.803912 3.536980 6.346999 3.312551 4.083723 4.776797 4.687875 4.403373 3.026561 2.266724 3.442655 4.356511 3.183591 0.992909 0.000000 3.209993 3.857880 3.809047 5.298453 5.377008 3.959274 7.480980 8.388740 4.977150 4.818341 7.609614 4.254014 5.368007 6.091713 6.044845 5.768834 3.483549 2.513700 4.762532 5.661676 4.269207 0.963203 1.580909 0.000000 3.841412 4.160363 4.011819 3.023462 5.271326 4.604688 7.679121 8.374431 2.519493 2.992166 8.181430 1.488962 5.109858 6.033337 4.169094 4.424249 3.757274 3.349094 4.026217 4.908186 3.881835 2.712806 3.010708 3.405844 0.000000 4.749373 5.114008 4.883803 3.759014 6.182603 4.794270 8.637025 9.321846 3.142948 3.637790 9.144223 2.148284 6.054499 6.985527 4.968559 5.303916 4.051810 3.698741 4.665193 5.492806 4.410041 3.273702 3.769408 3.870170 0.962800 0.000000 3.360748 3.822159 3.651429 3.520924 5.155464 4.069471 7.525264 8.296946 3.044321 3.250784 7.927221 2.099240 5.022280 5.916994 4.580009 4.659821 3.264254 2.655206 3.929135 4.863222 3.635859 1.758600 2.206310 2.428512 0.984464 1.580808 0.000000 4.679635 4.085473 4.581184 2.209884 3.738828 7.826260 5.014552 5.208863 3.198064 3.766855 5.885648 3.742546 3.276586 3.770537 0.961762 1.585850 6.880101 6.792109 4.933696 5.351595 5.715104 6.182865 5.595050 6.896196 4.801092 5.519575 5.319157 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2669,-1.3038,-.2469;1.1358,-.9216,-.4632;.0857,-1.1232,.6875;.0618,2.0474,.4995;2.9119,.0196,-1.8322;-3.9855,-1.9166,1.1353;4.8605,-1.1512,.3103;5.6689,-.7257,.6154;-.9302,1.9007,.6908;-1.0406,1.1014,1.3009;4.9839,-2.0985,.4333;-1.4551,1.74,-.1831;2.7197,.0015,-.8875;3.507,-.4043,-.4562;1.5573,2.1666,.2849;2.0774,1.4703,-.1732;-3.2994,-1.2949,.8747;-3.0527,-1.4841,-.0511;-1.1703,-.2887,2.0525;-1.1245,-.3203,3.0145;-2.0157,-.7318,1.7704;-2.021,-1.2864,-1.5798;-1.106,-1.3904,-1.2085;-2.0969,-1.8676,-2.3442;-2.1561,1.4202,-1.4573;-2.9954,1.8374,-1.6775;-2.2219,.4589,-1.6588;2.0427,2.9964,.2564; 0.9691121 0.4081277 0.3776168 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= 522 RedAO= T EigKep= 1.13D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668685827009 -688.686902957218 -0.018217130209 -688.686978556156 -0.000075598938 -688.687012907993 -0.000034351837 -688.687023375467 -0.000010467473 -688.687023513149 -0.000000137682 -688.687023565518 -0.000000052370 -688.687023566772 -0.000000001254 -688.687023566890 -0.000000000118 -688.687023567 9 6.863821459009e+02 -2.798951832293e+03 8.325877042118e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1214.900S Tue Aug 1 12:27:39 2023 -19.30751 -19.27251 -19.27202 -19.27139 -19.26816 -19.26749 -19.26130 -19.25212 -19.24274 -1.21357 -1.16714 -1.16184 -1.15957 -1.15704 -1.14836 -1.14538 -1.13612 -1.12605 -0.71880 -0.71463 -0.69187 -0.68726 -0.68565 -0.68250 -0.68055 -0.67298 -0.66380 -0.65748 -0.58488 -0.57329 -0.56051 -0.54516 -0.53354 -0.52359 -0.51812 -0.51342 -0.50032 -0.47482 -0.46874 -0.46726 -0.46594 -0.46445 -0.46229 -0.44760 -0.44123 -0.12664 -0.10770 -0.08658 -0.08421 -0.07153 -0.06182 -0.05563 -0.03268 -0.02076 -0.01472 -0.01154 -0.00029 0.00667 0.01128 0.01715 0.02364 0.02522 0.02756 0.03269 0.04507 0.04613 0.05346 0.05953 0.07378 0.07611 0.07847 0.08611 0.09207 0.09678 0.09881 0.10510 0.11159 0.11292 0.12512 0.13114 0.13766 0.14195 0.14418 0.14854 0.15085 0.15684 0.16015 0.16779 0.16856 0.18060 0.18942 0.19486 0.21300 0.22774 0.23956 0.25630 0.28530 0.31086 0.31532 0.33280 0.34675 0.35273 0.35739 0.36630 0.37155 0.37321 0.38710 0.39000 0.39532 0.40575 0.41044 0.42565 0.42752 0.43788 0.44655 0.45672 0.46487 0.47518 0.48607 0.49078 0.49777 0.50149 0.51659 0.52817 0.52962 0.53486 0.54558 0.55963 0.57109 0.59166 0.60067 0.61180 0.62056 0.62538 0.64893 0.65317 0.66795 0.67559 0.67879 0.68955 0.69768 0.70565 0.71267 0.71787 0.72782 0.73007 0.73549 0.75305 0.76131 0.76567 0.77570 0.78498 0.79663 0.80227 0.81188 0.82088 0.82855 0.82952 0.83856 0.83958 0.84723 0.85840 0.86524 0.87237 0.88731 0.88918 0.90258 0.91561 0.91742 0.92457 0.93243 0.94146 0.94305 0.95497 0.96983 0.98162 0.98568 0.99267 0.99796 1.00575 1.01179 1.01774 1.02453 1.03139 1.04421 1.05191 1.05329 1.05661 1.06476 1.07835 1.08252 1.09366 1.11112 1.12820 1.13398 1.13989 1.15594 1.16321 1.16870 1.17484 1.19319 1.20067 1.20733 1.21947 1.22560 1.23486 1.23545 1.25195 1.27318 1.28300 1.28987 1.31162 1.32776 1.33652 1.34789 1.35656 1.37318 1.38884 1.39006 1.39530 1.41213 1.41731 1.42178 1.43721 1.44738 1.47014 1.48576 1.49062 1.50550 1.51659 1.53742 1.55700 1.58788 1.59203 1.60524 1.61510 1.61925 1.63140 1.67127 1.67358 1.74239 1.75138 1.78641 1.82125 1.84764 1.86679 1.90616 1.97916 2.00961 2.04504 2.07730 2.08318 2.09306 2.12627 2.14369 2.15257 2.22959 2.55807 2.56634 2.59049 2.60415 2.61509 2.61773 2.63236 2.64580 2.66537 2.67905 2.70842 2.72577 2.75546 2.77904 2.78483 2.79902 2.82043 2.87501 2.91284 2.91810 2.96702 2.98590 3.00736 3.03354 3.04040 3.05908 3.08086 3.08238 3.09324 3.10446 3.12268 3.12719 3.13988 3.14353 3.16646 3.17368 3.18210 3.19708 3.20482 3.20934 3.22333 3.23240 3.23733 3.25260 3.26294 3.26970 3.29189 3.29528 3.31296 3.31804 3.32941 3.33577 3.34419 3.35677 3.35984 3.37929 3.38850 3.39533 3.40319 3.41214 3.41809 3.43440 3.47068 3.53526 3.56328 3.64489 3.66812 3.68180 3.68979 3.71143 3.73476 3.76096 3.79090 3.81489 3.84275 3.86053 3.86574 3.87022 3.88296 3.89006 3.90745 3.92651 3.96227 3.97999 3.98935 4.00744 4.01869 4.02835 4.04362 4.05249 4.07536 4.11226 4.12585 4.17367 4.20452 4.21978 4.23211 4.24683 4.26144 4.27306 4.29470 4.31083 4.44295 4.48845 4.50184 4.50799 4.51266 4.52384 4.53427 4.56666 4.60294 4.65662 4.69343 4.70012 4.70458 4.72077 4.75293 4.75707 4.76239 4.79230 4.80941 4.85247 4.90404 4.94238 4.95886 4.97263 4.98568 4.99919 5.02570 5.05029 5.05640 5.06390 5.06491 5.08032 5.08939 5.09631 5.09850 5.09938 5.11090 5.11548 5.12801 5.13192 5.14258 5.16514 5.17150 5.20073 5.21555 5.22049 5.23578 5.24760 5.26797 5.27296 5.28663 5.29408 5.31043 5.31566 5.31848 5.32903 5.32966 5.34385 5.35357 5.36478 5.37320 5.38313 5.41722 5.42845 5.43665 5.44127 5.44283 5.44630 5.44782 5.46275 5.46664 5.47637 5.48981 5.50179 5.53282 5.56153 5.56812 5.59698 5.62363 5.63360 5.64228 5.64474 5.65929 5.67747 5.68249 5.69518 5.70926 5.74176 5.76800 5.78669 6.56666 6.62746 6.80099 6.80932 6.81075 6.85556 6.86385 6.86686 6.87327 6.87928 6.88241 6.88712 6.89382 6.90594 6.92645 6.94808 6.95379 6.99491 7.00847 14.19276 14.20667 14.21660 14.22412 14.23098 14.23485 14.24062 14.24356 14.25474 14.25999 14.27270 14.27554 14.28605 14.28737 14.29138 14.30212 14.31530 14.31711 14.32738 14.33615 14.34955 14.35708 14.35849 14.37039 14.37818 14.41030 14.43269 14.53315 14.53747 14.54246 14.54779 14.55705 14.56575 14.57207 14.60293 14.70972 14.75300 14.89730 14.91029 14.91833 14.91940 14.92960 14.94876 14.95674 14.96875 49.84042 49.85165 49.87233 49.88348 49.89486 49.90503 49.92123 49.92933 49.94464 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 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 H -0.650540 0.405267 0.266438 0.552734 0.258594 0.261769 -0.505516 0.254056 -0.698711 0.490489 0.250534 0.551404 -0.739630 0.482911 -0.675593 0.440866 -0.604573 0.352710 -0.700915 0.284035 0.438665 -0.711975 0.449021 0.281985 -0.645868 0.254400 0.405210 0.252233 1.00000 2.8445 -0.8814 -0.1493 2.9817 9.9500 -38.9888 -38.8670 1.6857 2.6833 -1.3521 32.5853 -16.3535 -16.2318 1.6857 2.6833 -1.3521 169.3521 10.7378 9.7444 11.2071 -61.0567 6.0481 -22.4123 -18.5400 -5.4424 2.5974 -604.2137 -570.2273 -334.0911 -164.9467 170.6360 39.0432 -0.8842 -33.2421 16.0033 -202.7986 -343.1758 -175.6354 -94.3192 41.4942 27.2102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF128 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6870236 RMSD=7.067e-09 Dipole=0.4365742,-1.0548469,0.2698579 Quadrupole=2.6945828,5.1686237,-7.8632065,-16.1073467,7.1487136,-9.3966629 PG=C01 [X(H19O9)] 0 -0.793510183 -1.1099419662 -0.1623601039 0 0.0754993057 -1.5463462951 -0.1149001735 0 -0.9446422627 -0.6536494938 0.6787534763 0 1.4982513233 1.3683198627 0.497953499 0 2.149878752 -2.5408526981 -0.9039757709 0 -4.146997179 1.9094574494 -0.0829457983 0 2.0508950289 -4.2455381799 1.7117855165 0 2.8166870952 -4.4941225642 2.2404104036 0 0.7379242806 2.0411950347 0.3910744708 0 -0.056528 1.7413808007 0.9407781706 0 1.3800500826 -4.9198626542 1.8636857348 0 0.4572481119 2.1273516523 -0.5983399429 0 1.8382180817 -2.2024731576 -0.0565793012 0 1.9319253319 -2.9441787875 0.584988343 0 2.5525081399 0.3045746484 0.7295200999 0 2.4283649079 -0.6266908494 0.4418804151 0 -3.1993618277 1.7514457753 -0.1307263314 0 -3.0160247491 1.2436052359 -0.9445369977 0 -1.3409673172 1.1057516023 1.6191733962 0 -1.5194812079 1.2652876623 2.5525966392 0 -2.1473713769 1.3751893898 1.1017575357 0 -1.9385149152 0.2779494022 -2.1050728803 0 -1.5240056507 -0.3756240517 -1.4830669386 0 -2.2841961617 -0.2111643992 -2.859415481 0 0.0224410722 2.1506754314 -2.0222102648 0 -0.1348619214 2.9845237358 -2.4771121389 0 -0.7142491949 1.5336199032 -2.2359862185 0 3.4911987988 0.4789444999 0.8454576154