Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF147 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:.3079,-2.2319,-.5229;1.0512,-1.7434,-.9013;.3262,-2.0702,.4288;.6369,1.3563,.6255;2.5581,-.4675,-2.508;-3.3843,-2.64,1.7446;2.9537,3.8814,-.433;3.7282,4.1971,.0383;-.3635,1.21,.945;-.4344,.353,1.4772;2.3826,4.6445,-.5463;-1.0076,1.1593,.1489;2.5745,-.6296,-1.5601;3.4146,-1.064,-1.3846;1.9693,1.4829,.2471;2.2559,.8595,-.4388;-2.9491,-1.846,1.4275;-2.887,-1.9184,.4582;-.5493,-1.0831,2.095;-.3357,-1.1658,3.0282;-1.4805,-1.4186,1.9661;-2.1545,-1.6977,-1.2301;-1.2099,-1.9658,-1.0681;-2.4698,-2.1858,-1.9948;-1.913,.9825,-1.0374;-2.7611,1.4291,-.9778;-2.0944,.0344,-1.2256;2.3109,2.3766,.0179; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228813/Gau-14916.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228813/" 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/ CONF147 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 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9666 0.9655 1.6346 1.9988 1.0603 1.3909 0.9617 0.9594 0.96 0.9599 1.6974 1.0113 1.0253 1.5675 1.5028 0.9619 1.8911 0.9702 0.9838 0.974 1.6216 1.8535 0.9609 0.9982 0.9953 0.9604 1.7331 0.9604 0.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 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 27 106.6579 120.0746 108.6076 106.0526 117.8207 120.7239 109.9783 111.4415 108.8232 113.9418 110.7144 96.6029 105.7118 116.6722 113.2352 114.6371 118.5971 108.4448 107.2432 121.2811 106.9992 157.346 116.4409 108.9902 107.6891 101.2283 122.3427 97.49 107.7114 103.6425 121.4294 115.364 112.0566 107.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 9 5 26 4 1 2 1 6 1 9 5 26 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0182 172.4445 175.7567 167.8985 170.7193 169.9768 174.4173 181.3154 178.3613 182.6256 184.0532 179.9537 175.6519 171.3506 185.9524 192.8275 177.0997 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 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 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 15 15 15 15 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 4 16 4 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 -163.1901 76.7805 -40.5524 -41.4742 -161.5036 81.1635 -141.5966 88.6268 -42.9337 -21.5849 -151.3615 77.0779 124.6672 -102.6934 -8.9428 123.6966 71.1706 -157.5846 -49.0208 82.224 85.3596 -151.0724 -155.1596 -31.5916 -138.7914 98.2249 101.2913 -21.6924 -21.5924 -158.4211 97.9091 -38.9196 -135.5453 87.626 -146.1113 -14.5516 -171.7029 -43.2763 66.3834 -165.1901 46.2776 165.8035 -59.3055 59.8553 -65.251 -42.4933 -167.5996 -163.1612 71.7325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 591.7973706122 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= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00087 0.00170 0.00259 0.00292 0.00342 0.00377 0.00438 0.00508 0.00545 0.00686 0.00764 0.00868 0.01124 0.01174 0.01355 0.01622 0.01754 0.02070 0.02179 0.02248 0.02580 0.02920 0.03115 0.03247 0.03648 0.03702 0.04160 0.04661 0.04876 0.05243 0.05547 0.05697 0.06084 0.06514 0.07003 0.07210 0.07261 0.07596 0.08372 0.08500 0.08801 0.09238 0.09469 0.10027 0.10432 0.10834 0.11307 0.11623 0.12330 0.12562 0.13300 0.14440 0.14835 0.15353 0.15502 0.16110 0.18551 0.24407 0.37530 0.40638 0.44254 0.47031 0.47772 0.49072 0.50603 0.52035 0.52716 0.53576 0.54758 0.55074 0.55109 0.55385 0.55397 0.55488 0.55566 0.55587 0.57024 -4.12412909e-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 1.83217 1.83321 3.19684 3.68315 1.97097 2.72772 1.82450 1.81775 1.82026 1.82004 3.28123 1.90014 1.93473 3.05243 2.86872 1.82481 3.56663 1.83588 1.85372 1.84523 3.15352 3.51047 1.82082 1.87958 1.87258 1.82014 3.34820 1.81926 1.85775 1.88553 2.26142 1.98331 1.85871 2.16585 2.20352 1.91280 1.94418 1.90368 1.99114 2.00034 1.54398 1.84391 2.05133 2.02983 2.13268 2.15916 1.91483 1.88643 2.23995 1.95789 2.69863 2.10235 1.90045 1.88357 1.76802 2.14549 1.64550 1.88144 1.79605 2.16536 2.10762 2.00166 1.88865 3.03747 3.11535 2.99123 3.07124 2.90789 2.92484 2.88929 2.96909 3.16465 3.20788 3.20147 3.22677 3.14592 3.06247 2.94044 3.29158 3.39756 3.14352 -2.94819 1.17981 -0.87701 -0.50209 -2.65728 1.56909 -2.71539 1.28999 -1.06214 -0.31613 -2.59394 1.33712 1.68575 -1.84900 -1.06312 1.68532 1.14679 -2.41484 -0.95489 1.76667 1.51345 -2.54707 -2.69528 -0.47261 -2.36489 1.60870 1.83071 -0.47888 -0.27337 -3.08051 1.72354 -1.08360 -2.27262 1.20342 -2.99006 -0.42597 -2.66620 -0.33376 1.19867 -2.75207 0.85850 2.95379 -0.95813 1.11521 -1.25131 -0.65979 -3.02631 -2.76763 1.14904 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00022 0.00017 -0.00001 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 -0.00004 -0.00003 0.00023 0.00013 -0.00000 0.00006 -0.00001 -0.00000 -0.00003 0.00004 0.00032 -0.00000 -0.00001 -0.00003 -0.00000 -0.00011 -0.00001 0.00001 0.00002 0.00031 -0.00004 0.00001 0.00020 0.00006 0.00006 -0.00004 0.00000 -0.00004 0.00030 0.00002 0.00000 -0.00011 -0.00015 -0.00005 -0.00008 0.00011 0.00001 -0.00026 0.00006 -0.00010 0.00008 0.00000 0.00001 0.00020 0.00028 -0.00015 0.00001 -0.00015 -0.00018 0.00024 -0.00004 0.00001 -0.00010 0.00010 0.00002 -0.00002 0.00002 -0.00004 -0.00015 0.00002 -0.00014 0.00004 -0.00002 0.00014 -0.00002 -0.00010 0.00004 0.00015 -0.00023 0.00026 -0.00038 -0.00063 -0.00052 -0.00000 -0.00025 -0.00014 -0.00008 -0.00056 -0.00024 0.00037 -0.00011 0.00021 -0.00001 -0.00004 -0.00084 -0.00086 -0.00033 -0.00038 -0.00038 -0.00044 -0.00012 -0.00005 -0.00015 -0.00008 0.00033 0.00009 0.00028 0.00004 0.00051 0.00055 0.00046 0.00050 0.00017 0.00021 0.00035 0.00002 -0.00016 -0.00002 0.00012 0.00026 -0.00019 0.00016 -0.00002 0.00008 -0.00033 -0.00011 -0.00051 0.00016 -0.00025 -0.00000 0.00001 -0.00013 0.00015 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00015 0.00001 -0.00002 0.00002 0.00010 -0.00000 0.00007 0.00000 0.00002 0.00001 -0.00019 -0.00016 -0.00000 0.00003 0.00002 -0.00000 -0.00017 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00011 -0.00006 0.00000 -0.00002 -0.00007 -0.00003 0.00001 0.00004 0.00001 0.00003 -0.00006 0.00007 -0.00001 -0.00006 -0.00002 -0.00008 -0.00004 -0.00002 -0.00009 -0.00003 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00008 -0.00002 -0.00009 0.00000 -0.00005 -0.00034 -0.00007 -0.00018 -0.00014 0.00017 0.00010 0.00017 0.00022 0.00016 -0.00018 -0.00001 -0.00009 0.00013 0.00001 -0.00024 -0.00010 0.00003 -0.00008 0.00008 -0.00002 0.00009 -0.00027 -0.00036 -0.00026 -0.00010 -0.00017 -0.00008 -0.00016 -0.00023 -0.00013 -0.00026 -0.00018 0.00019 0.00027 -0.00016 -0.00015 -0.00004 -0.00003 0.00005 -0.00000 -0.00005 -0.00010 -0.00024 -0.00010 -0.00013 0.00000 0.00009 0.00008 0.00011 0.00011 0.00004 0.00003 0.00028 0.00008 0.00014 -0.00009 0.00027 0.00004 -0.00030 -0.00026 -0.00023 -0.00014 0.00009 -0.00014 0.00009 -0.00012 0.00011 -0.00002 -0.00000 0.00010 0.00032 0.00000 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00027 -0.00004 -0.00005 0.00025 0.00023 -0.00001 0.00013 -0.00001 0.00002 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2.72776 1.82449 1.81775 1.82026 1.82003 3.28095 1.90010 1.93468 3.05269 2.86895 1.82481 3.56676 1.83587 1.85373 1.84521 3.15337 3.51063 1.82082 1.87960 1.87256 1.82013 3.34791 1.81926 1.85778 1.88553 2.26170 1.98325 1.85873 2.16594 2.20352 1.91286 1.94412 1.90361 1.99106 2.00065 1.54403 1.84392 2.05126 2.02963 2.13270 2.15908 1.91488 1.88643 2.23961 1.95792 2.69851 2.10234 1.90043 1.88357 1.76823 2.14583 1.64536 1.88145 1.79582 2.16516 2.10777 2.00163 1.88862 3.03703 3.11538 2.99107 3.07108 2.90809 2.92490 2.88931 2.96932 3.16467 3.20774 3.20143 3.22682 3.14603 3.06238 2.94024 3.29163 3.39737 3.14370 -2.94850 1.17916 -0.87744 -0.50237 -2.65789 1.56869 -2.71557 1.28926 -1.06246 -0.31592 -2.59428 1.33719 1.68547 -1.84921 -1.06377 1.68473 1.14630 -2.41537 -0.95532 1.76620 1.51338 -2.54712 -2.69548 -0.47280 -2.36481 1.60868 1.83086 -0.47884 -0.27277 -3.07988 1.72412 -1.08299 -2.27241 1.20367 -2.98942 -0.42588 -2.66622 -0.33387 1.19906 -2.75178 0.85801 2.95370 -0.95838 1.11515 -1.25155 -0.66003 -3.02673 -2.76759 1.14890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001626 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.058785e-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 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9695 0.9701 1.6917 1.949 1.043 1.4434 0.9655 0.9619 0.9632 0.9631 1.7364 1.0055 1.0238 1.6153 1.5181 0.9656 1.8874 0.9715 0.9809 0.9765 1.6688 1.8577 0.9635 0.9946 0.9909 0.9632 1.7718 0.9627 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 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 27 108.0327 129.5699 113.6353 106.4961 124.0942 126.2526 109.5952 111.3932 109.0729 114.0837 114.611 88.4635 105.6482 117.5328 116.3007 122.1936 123.7109 109.7115 108.0845 128.3399 112.1788 154.6202 120.4557 108.8878 107.9209 101.3 122.9276 94.2799 107.7986 102.9062 124.0659 120.758 114.6869 108.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 1 22 7 1 9 9 9 13 17 1 22 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 4 1 2 1 6 1 9 5 26 4 1 2 1 6 1 9 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4962 171.3851 175.9691 166.6101 167.581 165.5439 170.1161 181.321 183.7979 183.4305 184.8805 180.2479 175.4667 168.475 188.5934 194.666 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 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 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 15 15 15 15 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 4 16 4 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 -168.9191 67.5981 -50.2491 -28.7678 -152.2506 89.9022 -155.5806 73.9111 -60.8563 -18.1132 -148.6216 76.611 96.5862 -105.9397 -60.9125 96.5617 65.7062 -138.3599 -54.7112 101.2226 86.7141 -145.9363 -154.4285 -27.0788 -135.4984 92.1716 104.8921 -27.4379 -15.6631 -176.5004 98.7516 -62.0858 -130.2116 68.9511 -171.3177 -24.4065 -152.7621 -19.1231 68.679 -157.682 49.1884 169.2399 -54.8967 63.897 -71.6947 -37.8031 -173.3947 -158.5734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0235391567 0 0 0 0 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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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:.3399,-1.9354,-.4719;1.161,-1.5822,-.8475;.3635,-1.7943,.4876;.4709,1.3739,.4815;2.673,-.6039,-2.5863;-3.5065,-2.5526,1.7967;3.1654,3.8632,-.1787;3.7867,4.171,.4898;-.4789,1.2334,.8891;-.4824,.4043,1.4581;2.913,4.6365,-.6944;-1.1891,1.1401,.1576;2.6949,-.6631,-1.6229;3.5504,-1.0545,-1.4054;1.8186,1.5088,-.0175;2.2049,.8738,-.6431;-2.879,-1.9265,1.4231;-2.8556,-2.061,.4563;-.4892,-1.0643,2.1305;-.2131,-1.1837,3.0459;-1.3962,-1.4601,2.0303;-2.1933,-1.7984,-1.2593;-1.2236,-1.9455,-1.1177;-2.4652,-2.3329,-2.013;-2.1957,.9097,-.9552;-3.051,1.3515,-.9447;-2.3402,-.0341,-1.1891;2.2927,2.3653,-.0802; 0.000000 0.969541 0.000000 0.970090 1.569520 0.000000 3.446379 3.313739 3.169994 0.000000 3.418612 2.503336 4.024870 4.262906 0.000000 4.508046 5.451523 4.155243 5.741641 7.822675 0.000000 6.456989 5.840950 6.348324 3.727323 5.098383 9.464597 0.000000 7.077726 6.463946 6.877755 4.338106 5.788199 10.005329 0.963243 0.000000 3.544562 3.692193 3.168220 1.042995 5.038650 4.931940 4.619153 5.194663 0.000000 3.142529 3.458715 2.547834 1.674015 5.227803 4.243076 5.286649 5.774999 1.005510 0.000000 7.061197 6.462605 7.017982 4.241641 5.576640 9.954844 0.963122 1.543468 5.058993 5.837184 0.000000 3.491863 3.734194 3.336214 1.707354 5.048391 4.657578 5.146822 5.835739 1.023816 1.652889 5.456929 0.000000 2.913653 1.949038 3.341997 3.677463 0.965484 7.329451 4.774277 5.387436 4.469782 4.552643 5.384719 4.637531 0.000000 3.457523 2.509748 3.779769 4.352070 1.538697 7.892868 5.082898 5.563592 5.170443 5.156602 5.770517 5.451767 0.965650 0.000000 3.775678 3.267378 3.644570 1.443447 3.434027 6.938519 2.717127 3.349380 2.485150 2.948137 3.382058 3.035260 2.839427 3.390548 0.000000 3.376305 2.676503 3.433375 2.126409 2.485765 7.093190 3.173977 3.828463 3.111172 3.443361 3.829054 3.497333 1.887378 2.471791 0.971504 0.000000 3.735344 4.647156 3.377394 4.795923 6.974930 0.961912 8.521800 9.082026 4.003850 3.343352 9.005809 3.723111 6.476310 7.077992 5.995356 6.160965 0.000000 3.330035 4.250034 3.230381 4.781733 6.476615 1.569034 8.470677 9.108302 4.085288 3.565697 8.913959 3.621313 6.089790 6.746583 5.900586 5.952438 0.976454 0.000000 2.866808 3.443792 1.989754 3.096061 5.697338 3.380900 6.555043 6.955885 2.611610 1.615278 7.214855 3.039979 4.938338 5.368488 4.069481 4.325199 2.637176 3.065342 0.000000 3.639447 4.147925 2.692612 3.685749 6.355106 3.778990 6.876254 7.155768 3.250282 2.261702 7.591859 3.833324 5.524933 5.830460 4.556469 4.867086 3.208075 3.802432 0.963536 0.000000 3.082353 3.851718 2.363946 3.730399 6.213227 2.387800 7.350148 7.806740 3.065695 2.153737 7.947404 3.211025 5.542351 6.036295 4.831408 5.055885 1.668773 2.229018 0.994630 1.583500 0.000000 2.656297 3.386379 3.096588 4.493473 5.183458 3.410605 7.869957 8.628682 4.092227 3.894014 8.234169 3.413322 5.031397 5.793482 5.345548 5.183118 2.771655 1.857661 3.864328 4.778387 3.401593 0.000000 1.691695 2.427237 2.262473 4.055499 4.374972 3.751466 7.340706 8.068467 3.832380 3.564528 7.785517 3.338965 4.153839 4.864967 4.732657 4.464190 3.032556 2.270294 3.444740 4.351597 3.189809 0.990926 0.000000 3.225158 3.882161 3.813745 5.346304 5.451477 3.955537 8.570815 9.362245 5.008567 4.844833 8.901481 4.289709 5.437487 6.179849 6.090280 5.828344 3.484763 2.514719 4.762561 5.655475 4.272290 0.963175 1.578965 0.000000 3.841566 4.181927 3.992838 3.064288 5.353058 4.612867 6.169819 6.965154 2.540358 3.002420 6.328962 1.518061 5.180404 6.089152 4.165625 4.411782 3.763983 3.354567 4.041019 4.931608 3.894585 2.725140 3.020550 3.421423 0.000000 4.746108 5.133882 4.858616 3.799688 6.267531 4.792112 6.748190 7.534022 3.161039 3.642500 6.813442 2.173967 6.126397 7.041212 4.959521 5.286143 4.047403 3.694069 4.674925 5.514007 4.415111 3.279716 3.773535 3.880633 0.962711 0.000000 3.363438 3.843439 3.635931 3.560295 5.235363 4.076504 6.820676 7.618528 3.064334 3.263673 7.046722 2.125456 5.092719 5.982250 4.587944 4.667010 3.270384 2.661092 3.937915 4.876571 3.645398 1.771789 2.214829 2.445152 0.983080 1.576335 0.000000 4.739497 4.177571 4.620201 2.148835 3.904004 7.831937 1.736350 2.412019 3.146788 3.729960 2.433177 3.698721 3.422361 3.877183 0.980944 1.596537 6.886665 6.810706 4.938459 5.352255 5.718003 6.233014 5.658974 6.960307 4.798917 5.507230 5.333934 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:-.8951,1.7712,-.4104;.0036,2.1206,-.3085;-.905,1.1901,-1.1871;1.1677,-.9785,-.1625;1.9917,3.0725,.8782;-4.5153,-.8559,-.9717;4.8825,-1.0605,.1326;5.4721,-1.3148,-.5853;.2999,-1.557,-.1676;-.2926,-1.2694,-.9274;5.2368,-1.4624,.9329;-.2156,-1.4648,.7121;1.8541,2.6291,.0316;2.2395,3.2131,-.6339;2.3491,-.1532,-.2442;2.3235,.8047,-.0841;-3.5943,-.7944,-.7009;-3.5432,-.191,.0651;-1.302,-.5875,-1.9882;-1.2761,-.8388,-2.918;-2.2355,-.7045,-1.6654;-2.6604,.8333,1.3388;-2.0247,1.341,.7731;-3.1134,1.4626,1.9103;-.9987,-1.2259,1.9906;-1.38,-1.9625,2.4793;-1.674,-.5139,1.9314;3.259,-.4889,-.0972; 0.9840304 0.4059234 0.3716753 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 9.93141909e-01 4.87192253e-01 2.13367419e-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 -0.001565809 -0.000727816 -0.000954543 0.003814646 0.001626865 -0.001359139 0.000270542 0.000976546 0.004719668 -0.002227014 -0.000245299 0.001052156 0.000014257 0.000671513 -0.003863469 -0.002613107 -0.002413904 0.001353448 -0.001076629 -0.003269033 -0.000052858 0.003723657 0.001516063 0.001511739 -0.000419774 0.000487617 0.000192014 0.000265774 0.001285617 -0.000632391 -0.002115402 0.003424452 -0.001324645 0.001420458 0.000044715 0.001452677 -0.004035622 0.000704005 0.003672706 0.003535214 -0.001876789 0.000480199 0.000800334 0.000224822 0.000117268 0.001244179 -0.002048207 -0.001998365 0.001328614 0.002006664 0.000604784 -0.000747923 -0.000617470 -0.003501685 0.001393208 -0.000867037 -0.002476994 0.000908995 -0.000767630 0.002804762 -0.000361676 -0.000487235 0.001245971 -0.000634544 0.001783359 0.002252229 0.000300421 -0.001131331 -0.001092508 -0.001317519 -0.001687652 -0.002415846 0.001223326 0.000556238 0.000313613 -0.002843695 0.001862423 -0.000979321 -0.001198909 -0.001597094 -0.000998934 0.000913998 0.000565597 -0.000122536 0.004719668 0.001811861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658964696347 -688.658965249537 -0.000000553190 -688.658965251075 -0.000000001538 -688.658965256197 -0.000000005121 -688.658965256536 -0.000000000339 -688.658965256543 -0.000000000007 -688.658965257 6 6.864515473528e+02 -2.794390323611e+03 8.303324074063e+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) PT16947.300S Tue Aug 1 12:33:10 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 -0.596673 0.360282 0.296724 0.526377 0.297379 0.307710 -0.594862 0.301821 -0.630671 0.433355 0.299684 0.447573 -0.603137 0.297389 -0.780376 0.387882 -0.631763 0.359592 -0.742561 0.326231 0.419704 -0.743831 0.407816 0.324585 -0.653025 0.298459 0.405068 0.479266 1.00000 -19.29978 -19.29583 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15718 -1.15626 -1.14508 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69072 -0.68353 -0.67943 -0.67510 -0.67162 -0.66426 -0.65901 -0.58163 -0.57392 -0.55814 -0.54732 -0.53278 -0.52091 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45747 -0.45498 -0.44495 -0.44130 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00703 -0.00641 0.00588 0.00897 0.02061 0.02454 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08222 0.08902 0.09258 0.09865 0.10672 0.10826 0.10898 0.11687 0.12558 0.13793 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19566 0.20197 0.21093 0.21851 0.23560 0.25552 0.27110 0.29387 0.31349 0.33183 0.34537 0.35375 0.36920 0.37735 0.38763 0.39882 0.40206 0.40904 0.41706 0.42702 0.45273 0.45899 0.46235 0.48608 0.48991 0.50305 0.51461 0.53194 0.54572 0.57028 0.75975 0.77611 0.79530 0.80730 0.81159 0.82316 0.83870 0.84503 0.86510 0.87256 0.88564 0.88731 0.89860 0.91054 0.91117 0.91969 0.92594 0.93343 0.93845 0.94326 0.95321 0.95650 0.96466 0.97991 0.98724 1.00222 1.03437 1.08333 1.10120 1.11601 1.12707 1.12930 1.14737 1.15367 1.16702 1.17755 1.18228 1.18915 1.21641 1.22726 1.23579 1.26436 1.27288 1.28358 1.29130 1.30289 1.31335 1.32796 1.33375 1.34201 1.37012 1.38678 1.40355 1.40848 1.44066 1.45227 1.45963 1.47852 1.48298 1.50916 1.51622 1.53697 1.54109 1.55775 1.58268 1.60346 1.62493 1.64492 1.67081 1.68822 1.74818 1.78778 1.81660 1.82827 1.84883 1.89644 1.90456 1.90894 1.92255 1.94126 1.95263 2.00544 2.03246 2.07466 2.11515 2.13005 2.14497 2.15445 2.18280 2.22227 2.23082 2.23893 2.24442 2.26198 2.33439 2.35855 2.37380 2.40348 2.40622 2.41355 2.43045 2.45755 2.49301 2.52214 2.57096 2.59053 2.60097 2.62782 2.67254 2.68077 2.70138 2.74013 2.93667 2.95894 2.96023 2.96665 2.97320 2.99065 2.99927 3.00882 3.01176 3.01938 3.02938 3.03260 3.04372 3.04794 3.06114 3.07831 3.13804 3.15889 3.16429 3.16788 3.17787 3.18842 3.19384 3.21255 3.21543 3.23885 3.52043 3.53262 3.56138 3.57916 3.58229 3.59311 3.60759 3.62253 3.63067 3.69516 3.71631 3.73142 3.76184 3.77321 3.78004 3.78668 3.79425 3.80281 3.82835 4.80702 4.82864 4.83704 4.84616 4.85681 4.87507 4.89486 4.90617 4.95039 5.19108 5.22066 5.22983 5.25330 5.26838 5.30235 5.31969 5.35771 5.44947 5.48644 5.51196 5.53045 5.53631 5.55770 5.58895 5.62674 5.63666 5.74266 49.71411 49.72171 49.74349 49.74998 49.77946 49.78828 49.79193 49.80854 49.82461 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 -0.664051 0.393244 0.317292 0.530211 0.299943 0.325548 -0.620720 0.305186 -0.598908 0.423545 0.307609 0.463446 -0.615988 0.301466 -0.828741 0.398029 -0.649808 0.352714 -0.727342 0.333292 0.401936 -0.718565 0.399338 0.327321 -0.662036 0.305178 0.397195 0.503665 1.00000 9.98946861e-01 5.48209207e-01 1.58111096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5391 1.3934 0.4019 2.9240 9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959 31.0400 -13.8341 -17.2058 1.9374 -0.8563 2.1959 116.0363 51.9956 -12.6601 51.1820 -46.3689 7.0789 -21.8520 -12.4007 21.0135 -13.9986 -532.7246 -531.3149 -342.2378 -341.1250 36.5258 129.4420 -10.1051 1.0292 15.5583 -284.7398 -304.4318 -122.1379 27.0498 -28.6389 17.4558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6589653 4.985E-9 6.408E-6 9.8421465,0.2806774,-10.1228239,16.8527981,-4.6001326,-1.120537 C01 [X(H19O9)] 0.9730967 0.2954451 -0.5377939 -0.000003932 0.000001344 -0.000009621 -0.000004221 -0.000004557 0.000003345 0.000001820 0.000000024 0.000001242 0.000001949 -0.000000671 -0.000004828 -0.000003277 -0.000001757 0.000002793 0.000004636 -0.000002620 0.000002533 -0.000002359 -0.000002623 -0.000002722 -0.000000416 -0.000003774 0.000002961 -0.000000644 0.000006489 0.000000625 -0.000008044 0.000004009 -0.000005059 0.000000362 -0.000001109 0.000000555 0.000012808 0.000000727 0.000015789 0.000006107 -0.000005118 -0.000009691 -0.000001401 0.000007529 0.000003339 -0.000015623 -0.000010288 0.000006267 0.000010655 0.000007871 0.000001826 0.000013048 0.000007666 0.000001303 -0.000010232 0.000006978 -0.000008942 0.000009422 -0.000005935 -0.000001037 -0.000000852 0.000001067 -0.000000317 -0.000015408 -0.000007157 -0.000000807 -0.000008784 -0.000014343 0.000009668 0.000003509 0.000009724 0.000004221 0.000002614 0.000007527 -0.000005356 0.000002892 0.000003458 -0.000001433 -0.000003024 -0.000003121 -0.000000297 -0.000001424 -0.000009692 -0.000003413 0.000009818 0.000008350 -0.000002942 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:.3399,-1.9354,-.4719;1.161,-1.5822,-.8475;.3635,-1.7943,.4876;.4709,1.3739,.4815;2.673,-.6039,-2.5863;-3.5065,-2.5526,1.7967;3.1654,3.8632,-.1787;3.7867,4.171,.4898;-.4789,1.2334,.8891;-.4824,.4043,1.4581;2.913,4.6365,-.6943;-1.1891,1.1401,.1576;2.6949,-.6631,-1.6229;3.5504,-1.0545,-1.4054;1.8186,1.5088,-.0175;2.2049,.8738,-.6431;-2.879,-1.9265,1.4231;-2.8557,-2.061,.4563;-.4892,-1.0643,2.1305;-.2131,-1.1837,3.0459;-1.3962,-1.4601,2.0303;-2.1933,-1.7984,-1.2593;-1.2236,-1.9455,-1.1177;-2.4652,-2.3329,-2.013;-2.1957,.9097,-.9552;-3.051,1.3515,-.9447;-2.3402,-.0341,-1.1891;2.2927,2.3653,-.0802; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF147 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:.3399,-1.9354,-.4719;1.161,-1.5822,-.8475;.3635,-1.7943,.4876;.4709,1.3739,.4815;2.673,-.6039,-2.5863;-3.5065,-2.5526,1.7967;3.1654,3.8632,-.1787;3.7867,4.171,.4898;-.4789,1.2334,.8891;-.4824,.4043,1.4581;2.913,4.6365,-.6944;-1.1891,1.1401,.1576;2.6949,-.6631,-1.6229;3.5504,-1.0545,-1.4054;1.8186,1.5088,-.0175;2.2049,.8738,-.6431;-2.879,-1.9265,1.4231;-2.8556,-2.061,.4563;-.4892,-1.0643,2.1305;-.2131,-1.1837,3.0459;-1.3962,-1.4601,2.0303;-2.1933,-1.7984,-1.2593;-1.2236,-1.9455,-1.1177;-2.4652,-2.3329,-2.013;-2.1957,.9097,-.9552;-3.051,1.3515,-.9447;-2.3402,-.0341,-1.1891;2.2927,2.3653,-.0802; Optimization basicity/ CONF147 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/CONF147/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 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9695 0.9701 1.6917 1.949 1.043 1.4434 0.9655 0.9619 0.9632 0.9631 1.7364 1.0055 1.0238 1.6153 1.5181 0.9656 1.8874 0.9715 0.9809 0.9765 1.6688 1.8577 0.9635 0.9946 0.9909 0.9632 1.7718 0.9627 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 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 27 108.0327 129.5699 113.6353 106.4961 124.0942 126.2526 109.5952 111.3932 109.0729 114.0837 114.611 88.4635 105.6482 117.5328 116.3007 122.1936 123.7109 109.7115 108.0845 128.3399 112.1788 154.6202 120.4557 108.8878 107.9209 101.3 122.9276 94.2799 107.7986 102.9062 124.0659 120.758 114.6869 108.2119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 9 5 26 4 1 2 1 6 1 9 5 26 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4962 171.3851 175.9691 166.6101 167.581 165.5439 170.1161 181.321 183.7979 183.4305 184.8805 180.2479 175.4667 168.475 188.5934 194.666 180.1105 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 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 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 15 15 15 15 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 4 16 4 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 -168.9191 67.5981 -50.2491 -28.7678 -152.2506 89.9022 -155.5806 73.9111 -60.8563 -18.1132 -148.6216 76.611 96.5862 -105.9397 -60.9125 96.5617 65.7062 -138.3599 -54.7112 101.2226 86.7141 -145.9363 -154.4285 -27.0788 -135.4984 92.1716 104.8921 -27.4379 -15.6631 -176.5004 98.7516 -62.0858 -130.2116 68.9511 -171.3177 -24.4065 -152.7621 -19.1231 68.679 -157.682 49.1884 169.2399 -54.8967 63.897 -71.6947 -37.8031 -173.3947 -158.5734 65.8349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00041 0.00059 0.00067 0.00095 0.00099 0.00130 0.00173 0.00184 0.00234 0.00300 0.00384 0.00438 0.00505 0.00566 0.00687 0.00731 0.00853 0.00893 0.00901 0.01001 0.01058 0.01115 0.01140 0.01225 0.01262 0.01312 0.01348 0.01393 0.01469 0.01610 0.01720 0.01752 0.01877 0.01961 0.02059 0.02170 0.02199 0.02296 0.02362 0.02596 0.02732 0.02847 0.03233 0.03391 0.04081 0.04219 0.04853 0.05211 0.05790 0.05975 0.06607 0.07330 0.07521 0.07957 0.08082 0.09121 0.10214 0.12985 0.32797 0.34274 0.39054 0.42200 0.43415 0.45127 0.47536 0.48126 0.49605 0.50128 0.50652 0.52630 0.53089 0.53467 0.53560 0.53657 0.53824 0.53992 0.54120 Angle between quadratic step and forces= 65.49 degrees. 1 2 0.00080085 0.00000043 0.00000040 0.00000012 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 1.83217 1.83321 3.19684 3.68315 1.97097 2.72772 1.82450 1.81775 1.82026 1.82004 3.28123 1.90014 1.93473 3.05243 2.86872 1.82481 3.56663 1.83588 1.85372 1.84523 3.15352 3.51047 1.82082 1.87958 1.87258 1.82014 3.34820 1.81926 1.85775 1.88553 2.26142 1.98331 1.85871 2.16585 2.20352 1.91280 1.94418 1.90368 1.99114 2.00034 1.54398 1.84391 2.05133 2.02983 2.13268 2.15916 1.91483 1.88643 2.23995 1.95789 2.69863 2.10235 1.90045 1.88357 1.76802 2.14549 1.64550 1.88144 1.79605 2.16536 2.10762 2.00166 1.88865 3.03747 3.11535 2.99123 3.07124 2.90789 2.92484 2.88929 2.96909 3.16465 3.20788 3.20147 3.22677 3.14592 3.06247 2.94044 3.29158 3.39756 3.14352 -2.94819 1.17981 -0.87701 -0.50209 -2.65728 1.56909 -2.71539 1.28999 -1.06214 -0.31613 -2.59394 1.33712 1.68575 -1.84900 -1.06312 1.68532 1.14679 -2.41484 -0.95489 1.76667 1.51345 -2.54707 -2.69528 -0.47261 -2.36489 1.60870 1.83071 -0.47888 -0.27337 -3.08051 1.72354 -1.08360 -2.27262 1.20342 -2.99006 -0.42597 -2.66620 -0.33376 1.19867 -2.75207 0.85850 2.95379 -0.95813 1.11521 -1.25131 -0.65979 -3.02631 -2.76763 1.14904 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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-0.00014 -0.00000 0.00032 0.00094 -0.00038 -0.00000 -0.00040 -0.00052 0.00001 0.00011 -0.00009 -0.00065 0.00021 -0.00007 -0.00019 0.00011 0.00028 0.00022 0.00027 0.00018 -0.00009 0.00003 0.00008 -0.00012 -0.00025 0.00014 0.00007 -0.00019 -0.00001 -0.00141 -0.00189 -0.00109 -0.00096 -0.00144 -0.00064 -0.00045 -0.00180 -0.00081 0.00060 -0.00075 0.00024 -0.00139 -0.00115 -0.00069 -0.00045 -0.00083 -0.00072 -0.00056 -0.00045 0.00069 0.00036 0.00042 0.00010 -0.00063 -0.00056 -0.00036 -0.00029 0.00099 0.00076 0.00079 0.00056 0.00043 0.00020 0.00236 0.00096 -0.00111 -0.00156 0.00020 -0.00025 -0.00143 -0.00059 -0.00098 0.00041 0.00042 0.00015 0.00017 0.00084 0.00085 -0.00002 0.00001 -0.00015 0.00047 0.00008 -0.00024 -0.00001 0.00001 0.00000 -0.00000 -0.00043 -0.00002 -0.00010 0.00024 0.00040 -0.00001 0.00015 0.00000 0.00004 0.00003 -0.00051 -0.00042 -0.00000 0.00008 0.00001 -0.00000 -0.00023 0.00000 0.00003 -0.00004 0.00070 -0.00008 0.00002 -0.00035 0.00010 -0.00000 -0.00009 -0.00023 -0.00027 0.00056 0.00001 0.00003 0.00040 -0.00071 0.00021 -0.00008 -0.00009 -0.00006 -0.00090 0.00012 -0.00020 -0.00020 -0.00014 -0.00000 0.00032 0.00094 -0.00038 -0.00000 -0.00040 -0.00052 0.00001 0.00011 -0.00009 -0.00064 0.00021 -0.00007 -0.00019 0.00011 0.00028 0.00023 0.00027 0.00018 -0.00009 0.00003 0.00008 -0.00012 -0.00025 0.00014 0.00007 -0.00019 -0.00001 -0.00141 -0.00189 -0.00109 -0.00096 -0.00144 -0.00064 -0.00045 -0.00180 -0.00081 0.00060 -0.00075 0.00024 -0.00139 -0.00115 -0.00069 -0.00045 -0.00083 -0.00072 -0.00056 -0.00045 0.00069 0.00036 0.00042 0.00010 -0.00063 -0.00056 -0.00036 -0.00029 0.00099 0.00076 0.00079 0.00056 0.00043 0.00020 0.00237 0.00096 -0.00111 -0.00156 0.00020 -0.00025 -0.00143 -0.00058 -0.00098 0.00041 0.00042 0.00015 0.00017 0.00084 0.00085 1.83215 1.83322 3.19669 3.68362 1.97106 2.72748 1.82449 1.81776 1.82027 1.82004 3.28080 1.90012 1.93463 3.05267 2.86912 1.82480 3.56678 1.83588 1.85376 1.84526 3.15301 3.51005 1.82082 1.87966 1.87259 1.82013 3.34797 1.81926 1.85778 1.88549 2.26212 1.98323 1.85873 2.16551 2.20362 1.91279 1.94409 1.90345 1.99087 2.00090 1.54398 1.84394 2.05174 2.02912 2.13289 2.15909 1.91474 1.88637 2.23905 1.95801 2.69843 2.10215 1.90031 1.88357 1.76834 2.14643 1.64512 1.88144 1.79566 2.16484 2.10763 2.00177 1.88856 3.03682 3.11556 2.99117 3.07105 2.90800 2.92512 2.88951 2.96935 3.16483 3.20779 3.20150 3.22685 3.14580 3.06223 2.94059 3.29165 3.39737 3.14351 -2.94961 1.17792 -0.87810 -0.50305 -2.65871 1.56845 -2.71584 1.28819 -1.06295 -0.31554 -2.59469 1.33735 1.68435 -1.85015 -1.06381 1.68487 1.14596 -2.41555 -0.95545 1.76622 1.51413 -2.54671 -2.69487 -0.47252 -2.36552 1.60814 1.83035 -0.47917 -0.27238 -3.07975 1.72433 -1.08304 -2.27219 1.20362 -2.98769 -0.42501 -2.66732 -0.33532 1.19888 -2.75232 0.85707 2.95321 -0.95911 1.11562 -1.25089 -0.65964 -3.02614 -2.76679 1.14989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003026 0.000801 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.367231e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.9707703481 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) -0.0233667527 0.000000 0.969541 0.000000 0.970090 1.569520 0.000000 3.446379 3.313739 3.169994 0.000000 3.418612 2.503336 4.024870 4.262906 0.000000 4.508046 5.451523 4.155243 5.741641 7.822675 0.000000 6.456989 5.840950 6.348324 3.727323 5.098383 9.464597 0.000000 7.077726 6.463946 6.877755 4.338106 5.788199 10.005329 0.963243 0.000000 3.544562 3.692193 3.168220 1.042995 5.038650 4.931940 4.619153 5.194663 0.000000 3.142529 3.458715 2.547834 1.674015 5.227803 4.243076 5.286649 5.774999 1.005510 0.000000 7.061197 6.462605 7.017982 4.241641 5.576640 9.954844 0.963122 1.543468 5.058993 5.837184 0.000000 3.491863 3.734194 3.336214 1.707354 5.048391 4.657578 5.146822 5.835739 1.023816 1.652889 5.456929 0.000000 2.913653 1.949038 3.341997 3.677463 0.965484 7.329451 4.774277 5.387436 4.469782 4.552643 5.384719 4.637531 0.000000 3.457523 2.509748 3.779769 4.352070 1.538697 7.892868 5.082898 5.563592 5.170443 5.156602 5.770517 5.451767 0.965650 0.000000 3.775678 3.267378 3.644570 1.443447 3.434027 6.938519 2.717127 3.349380 2.485150 2.948137 3.382058 3.035260 2.839427 3.390548 0.000000 3.376305 2.676503 3.433375 2.126409 2.485765 7.093190 3.173977 3.828463 3.111172 3.443361 3.829054 3.497333 1.887378 2.471791 0.971504 0.000000 3.735344 4.647156 3.377394 4.795923 6.974930 0.961912 8.521800 9.082026 4.003850 3.343352 9.005809 3.723111 6.476310 7.077992 5.995356 6.160965 0.000000 3.330035 4.250034 3.230381 4.781733 6.476615 1.569034 8.470677 9.108302 4.085288 3.565697 8.913959 3.621313 6.089790 6.746583 5.900586 5.952438 0.976454 0.000000 2.866808 3.443792 1.989754 3.096061 5.697338 3.380900 6.555043 6.955885 2.611610 1.615278 7.214855 3.039979 4.938338 5.368488 4.069481 4.325199 2.637176 3.065342 0.000000 3.639447 4.147925 2.692612 3.685749 6.355106 3.778990 6.876254 7.155768 3.250282 2.261702 7.591859 3.833324 5.524933 5.830460 4.556469 4.867086 3.208075 3.802432 0.963536 0.000000 3.082353 3.851718 2.363946 3.730399 6.213227 2.387800 7.350148 7.806740 3.065695 2.153737 7.947404 3.211025 5.542351 6.036295 4.831408 5.055885 1.668773 2.229018 0.994630 1.583500 0.000000 2.656297 3.386379 3.096588 4.493473 5.183458 3.410605 7.869957 8.628682 4.092227 3.894014 8.234169 3.413322 5.031397 5.793482 5.345548 5.183118 2.771655 1.857661 3.864328 4.778387 3.401593 0.000000 1.691695 2.427237 2.262473 4.055499 4.374972 3.751466 7.340706 8.068467 3.832380 3.564528 7.785517 3.338965 4.153839 4.864967 4.732657 4.464190 3.032556 2.270294 3.444740 4.351597 3.189809 0.990926 0.000000 3.225158 3.882161 3.813745 5.346304 5.451477 3.955537 8.570815 9.362245 5.008567 4.844833 8.901481 4.289709 5.437487 6.179849 6.090280 5.828344 3.484763 2.514719 4.762561 5.655475 4.272290 0.963175 1.578965 0.000000 3.841566 4.181927 3.992838 3.064288 5.353058 4.612867 6.169819 6.965154 2.540358 3.002420 6.328962 1.518061 5.180404 6.089152 4.165625 4.411782 3.763983 3.354567 4.041019 4.931608 3.894585 2.725140 3.020550 3.421423 0.000000 4.746108 5.133882 4.858616 3.799688 6.267531 4.792112 6.748190 7.534022 3.161039 3.642500 6.813442 2.173967 6.126397 7.041212 4.959521 5.286143 4.047403 3.694069 4.674925 5.514007 4.415111 3.279716 3.773535 3.880633 0.962711 0.000000 3.363438 3.843439 3.635931 3.560295 5.235363 4.076504 6.820676 7.618528 3.064334 3.263673 7.046722 2.125456 5.092719 5.982250 4.587944 4.667010 3.270384 2.661092 3.937915 4.876571 3.645398 1.771789 2.214829 2.445152 0.983080 1.576335 0.000000 4.739497 4.177571 4.620201 2.148835 3.904004 7.831937 1.736350 2.412019 3.146788 3.729960 2.433177 3.698721 3.422361 3.877183 0.980944 1.596537 6.886665 6.810706 4.938459 5.352255 5.718003 6.233014 5.658974 6.960307 4.798917 5.507230 5.333934 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:-.8951,1.7712,-.4104;.0036,2.1206,-.3085;-.905,1.1901,-1.1871;1.1677,-.9785,-.1625;1.9917,3.0725,.8782;-4.5153,-.8559,-.9717;4.8825,-1.0605,.1326;5.4721,-1.3148,-.5853;.2999,-1.557,-.1676;-.2926,-1.2694,-.9274;5.2368,-1.4624,.9329;-.2156,-1.4648,.7121;1.8541,2.6291,.0316;2.2395,3.2131,-.6339;2.3491,-.1532,-.2442;2.3235,.8047,-.0841;-3.5943,-.7944,-.7009;-3.5432,-.191,.0651;-1.302,-.5875,-1.9882;-1.2761,-.8388,-2.918;-2.2355,-.7045,-1.6654;-2.6604,.8333,1.3388;-2.0247,1.341,.7731;-3.1134,1.4626,1.9103;-.9987,-1.2259,1.9906;-1.38,-1.9625,2.4793;-1.674,-.5139,1.9314;3.259,-.4889,-.0972; 0.9840304 0.4059234 0.3716753 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965256525 -688.658965257 1 6.864515468469e+02 -2.794390353965e+03 8.303324382659e+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= 3.61D+01 1.22D+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= 1.39D+00 1.66D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.24D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.81D-05 6.57D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-08 3.32D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.11D-11 5.34D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.17D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.165 0.868 71.896 -1.266 0.480 72.523 90.945 0.691 83.730 -2.223 1.149 88.333 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7298.600S Tue Aug 1 12:48:31 2023 -19.29978 -19.29583 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15718 -1.15626 -1.14507 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69072 -0.68353 -0.67943 -0.67510 -0.67162 -0.66426 -0.65901 -0.58163 -0.57392 -0.55814 -0.54732 -0.53278 -0.52091 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45747 -0.45498 -0.44495 -0.44130 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00703 -0.00641 0.00588 0.00897 0.02061 0.02454 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08222 0.08902 0.09258 0.09865 0.10672 0.10826 0.10898 0.11687 0.12558 0.13793 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19566 0.20197 0.21093 0.21851 0.23560 0.25552 0.27110 0.29387 0.31349 0.33183 0.34537 0.35375 0.36920 0.37735 0.38763 0.39882 0.40206 0.40904 0.41706 0.42702 0.45273 0.45899 0.46235 0.48608 0.48991 0.50305 0.51461 0.53194 0.54572 0.57028 0.75975 0.77611 0.79530 0.80730 0.81159 0.82316 0.83870 0.84503 0.86510 0.87256 0.88564 0.88731 0.89860 0.91054 0.91117 0.91969 0.92594 0.93343 0.93845 0.94326 0.95321 0.95650 0.96466 0.97991 0.98724 1.00222 1.03437 1.08333 1.10120 1.11601 1.12707 1.12930 1.14737 1.15367 1.16702 1.17755 1.18228 1.18915 1.21641 1.22726 1.23579 1.26436 1.27288 1.28358 1.29130 1.30289 1.31335 1.32796 1.33375 1.34201 1.37012 1.38678 1.40355 1.40848 1.44066 1.45227 1.45963 1.47852 1.48298 1.50916 1.51622 1.53697 1.54109 1.55775 1.58268 1.60346 1.62493 1.64492 1.67081 1.68822 1.74818 1.78778 1.81660 1.82827 1.84883 1.89644 1.90456 1.90894 1.92255 1.94126 1.95263 2.00544 2.03246 2.07466 2.11515 2.13005 2.14497 2.15445 2.18280 2.22227 2.23082 2.23893 2.24442 2.26198 2.33439 2.35855 2.37380 2.40348 2.40622 2.41355 2.43045 2.45755 2.49301 2.52214 2.57096 2.59053 2.60097 2.62782 2.67254 2.68077 2.70138 2.74013 2.93667 2.95894 2.96023 2.96665 2.97320 2.99065 2.99927 3.00882 3.01176 3.01938 3.02938 3.03260 3.04372 3.04794 3.06114 3.07831 3.13804 3.15889 3.16429 3.16788 3.17787 3.18842 3.19384 3.21255 3.21543 3.23885 3.52043 3.53262 3.56138 3.57916 3.58229 3.59311 3.60759 3.62253 3.63067 3.69516 3.71631 3.73142 3.76184 3.77321 3.78004 3.78668 3.79425 3.80281 3.82835 4.80702 4.82864 4.83704 4.84616 4.85681 4.87507 4.89486 4.90617 4.95039 5.19108 5.22066 5.22983 5.25330 5.26838 5.30235 5.31969 5.35771 5.44947 5.48644 5.51196 5.53045 5.53631 5.55770 5.58895 5.62674 5.63666 5.74266 49.71411 49.72171 49.74349 49.74998 49.77946 49.78828 49.79193 49.80854 49.82461 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 -0.664051 0.393244 0.317292 0.530211 0.299943 0.325548 -0.620720 0.305186 -0.598908 0.423545 0.307609 0.463446 -0.615988 0.301466 -0.828741 0.398029 -0.649808 0.352714 -0.727342 0.333292 0.401936 -0.718565 0.399338 0.327321 -0.662036 0.305178 0.397195 0.503665 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 0.046485 -0.007925 0.818294 -0.014578 0.072953 0.028454 0.007886 0.008093 0.040337 1.00000 9.98946691e-01 5.48209509e-01 1.58111037e-01 8.41652774e+01 8.67879793e-01 7.18956306e+01 -1.26576230e+00 4.79839684e-01 7.25225224e+01 -2.9769 -2.2933 0.0003 0.0007 0.0009 1.7004 18.2899 31.3714 42.3205 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 18.2867 31.3698 42.3203 49.8521 50.6772 59.3825 74.0599 80.4890 88.4254 109.8810 112.1106 140.6706 160.5706 186.2017 199.5912 219.3587 226.1156 230.1947 236.2721 244.4896 265.1749 272.9297 278.1692 281.8915 295.1470 325.0626 347.4054 364.4045 389.5442 399.8273 414.0494 459.1536 511.0574 540.3138 545.6208 583.7867 604.8497 637.2945 657.7800 695.0264 701.7916 777.9654 799.2123 812.0776 883.7871 926.5591 963.5977 1081.8738 1363.6697 1624.4976 1636.8683 1639.5170 1642.5989 1645.6978 1661.4141 1666.4700 1678.8928 1728.9952 1784.9922 2425.8652 2755.8569 3068.3319 3262.1046 3322.8490 3470.2008 3501.5422 3598.1057 3673.9101 3688.7249 3756.7310 3793.1037 3814.6224 3859.9047 3864.7046 3872.0195 3876.8392 3885.5445 3910.9092 4.6795 4.9890 4.8850 5.2889 4.9621 6.3829 5.3144 5.6163 6.4857 4.4361 1.0878 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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/ CONF147 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 45 588.9707703481 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) -0.0233667527 0.000000 0.969541 0.000000 0.970090 1.569520 0.000000 3.446379 3.313739 3.169994 0.000000 3.418612 2.503336 4.024870 4.262906 0.000000 4.508046 5.451523 4.155243 5.741641 7.822675 0.000000 6.456989 5.840950 6.348324 3.727323 5.098383 9.464597 0.000000 7.077726 6.463946 6.877755 4.338106 5.788199 10.005329 0.963243 0.000000 3.544562 3.692193 3.168220 1.042995 5.038650 4.931940 4.619153 5.194663 0.000000 3.142529 3.458715 2.547834 1.674015 5.227803 4.243076 5.286649 5.774999 1.005510 0.000000 7.061197 6.462605 7.017982 4.241641 5.576640 9.954844 0.963122 1.543468 5.058993 5.837184 0.000000 3.491863 3.734194 3.336214 1.707354 5.048391 4.657578 5.146822 5.835739 1.023816 1.652889 5.456929 0.000000 2.913653 1.949038 3.341997 3.677463 0.965484 7.329451 4.774277 5.387436 4.469782 4.552643 5.384719 4.637531 0.000000 3.457523 2.509748 3.779769 4.352070 1.538697 7.892868 5.082898 5.563592 5.170443 5.156602 5.770517 5.451767 0.965650 0.000000 3.775678 3.267378 3.644570 1.443447 3.434027 6.938519 2.717127 3.349380 2.485150 2.948137 3.382058 3.035260 2.839427 3.390548 0.000000 3.376305 2.676503 3.433375 2.126409 2.485765 7.093190 3.173977 3.828463 3.111172 3.443361 3.829054 3.497333 1.887378 2.471791 0.971504 0.000000 3.735344 4.647156 3.377394 4.795923 6.974930 0.961912 8.521800 9.082026 4.003850 3.343352 9.005809 3.723111 6.476310 7.077992 5.995356 6.160965 0.000000 3.330035 4.250034 3.230381 4.781733 6.476615 1.569034 8.470677 9.108302 4.085288 3.565697 8.913959 3.621313 6.089790 6.746583 5.900586 5.952438 0.976454 0.000000 2.866808 3.443792 1.989754 3.096061 5.697338 3.380900 6.555043 6.955885 2.611610 1.615278 7.214855 3.039979 4.938338 5.368488 4.069481 4.325199 2.637176 3.065342 0.000000 3.639447 4.147925 2.692612 3.685749 6.355106 3.778990 6.876254 7.155768 3.250282 2.261702 7.591859 3.833324 5.524933 5.830460 4.556469 4.867086 3.208075 3.802432 0.963536 0.000000 3.082353 3.851718 2.363946 3.730399 6.213227 2.387800 7.350148 7.806740 3.065695 2.153737 7.947404 3.211025 5.542351 6.036295 4.831408 5.055885 1.668773 2.229018 0.994630 1.583500 0.000000 2.656297 3.386379 3.096588 4.493473 5.183458 3.410605 7.869957 8.628682 4.092227 3.894014 8.234169 3.413322 5.031397 5.793482 5.345548 5.183118 2.771655 1.857661 3.864328 4.778387 3.401593 0.000000 1.691695 2.427237 2.262473 4.055499 4.374972 3.751466 7.340706 8.068467 3.832380 3.564528 7.785517 3.338965 4.153839 4.864967 4.732657 4.464190 3.032556 2.270294 3.444740 4.351597 3.189809 0.990926 0.000000 3.225158 3.882161 3.813745 5.346304 5.451477 3.955537 8.570815 9.362245 5.008567 4.844833 8.901481 4.289709 5.437487 6.179849 6.090280 5.828344 3.484763 2.514719 4.762561 5.655475 4.272290 0.963175 1.578965 0.000000 3.841566 4.181927 3.992838 3.064288 5.353058 4.612867 6.169819 6.965154 2.540358 3.002420 6.328962 1.518061 5.180404 6.089152 4.165625 4.411782 3.763983 3.354567 4.041019 4.931608 3.894585 2.725140 3.020550 3.421423 0.000000 4.746108 5.133882 4.858616 3.799688 6.267531 4.792112 6.748190 7.534022 3.161039 3.642500 6.813442 2.173967 6.126397 7.041212 4.959521 5.286143 4.047403 3.694069 4.674925 5.514007 4.415111 3.279716 3.773535 3.880633 0.962711 0.000000 3.363438 3.843439 3.635931 3.560295 5.235363 4.076504 6.820676 7.618528 3.064334 3.263673 7.046722 2.125456 5.092719 5.982250 4.587944 4.667010 3.270384 2.661092 3.937915 4.876571 3.645398 1.771789 2.214829 2.445152 0.983080 1.576335 0.000000 4.739497 4.177571 4.620201 2.148835 3.904004 7.831937 1.736350 2.412019 3.146788 3.729960 2.433177 3.698721 3.422361 3.877183 0.980944 1.596537 6.886665 6.810706 4.938459 5.352255 5.718003 6.233014 5.658974 6.960307 4.798917 5.507230 5.333934 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:-.8951,1.7712,-.4104;.0036,2.1206,-.3085;-.905,1.1901,-1.1871;1.1677,-.9785,-.1625;1.9917,3.0725,.8782;-4.5153,-.8559,-.9717;4.8825,-1.0605,.1326;5.4721,-1.3148,-.5853;.2999,-1.557,-.1676;-.2926,-1.2694,-.9274;5.2368,-1.4624,.9329;-.2156,-1.4648,.7121;1.8541,2.6291,.0316;2.2395,3.2131,-.6339;2.3491,-.1532,-.2442;2.3235,.8047,-.0841;-3.5943,-.7944,-.7009;-3.5432,-.191,.0651;-1.302,-.5875,-1.9882;-1.2761,-.8388,-2.918;-2.2355,-.7045,-1.6654;-2.6604,.8333,1.3388;-2.0247,1.341,.7731;-3.1134,1.4626,1.9103;-.9987,-1.2259,1.9906;-1.38,-1.9625,2.4793;-1.674,-.5139,1.9314;3.259,-.4889,-.0972; 0.9840304 0.4059234 0.3716753 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965256533 -688.658965257 1 6.864515475188e+02 -2.794390354848e+03 8.303324384774e+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. PT100.200S Tue Aug 1 12:48:44 2023 -19.29978 -19.29583 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15718 -1.15626 -1.14508 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69072 -0.68353 -0.67943 -0.67510 -0.67162 -0.66426 -0.65901 -0.58163 -0.57392 -0.55814 -0.54732 -0.53278 -0.52091 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45747 -0.45498 -0.44495 -0.44130 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00703 -0.00641 0.00588 0.00897 0.02061 0.02454 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08222 0.08902 0.09258 0.09865 0.10672 0.10826 0.10898 0.11687 0.12558 0.13793 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19566 0.20197 0.21093 0.21851 0.23560 0.25552 0.27110 0.29387 0.31349 0.33183 0.34537 0.35375 0.36920 0.37735 0.38763 0.39882 0.40206 0.40904 0.41706 0.42702 0.45273 0.45899 0.46235 0.48608 0.48991 0.50305 0.51461 0.53194 0.54572 0.57028 0.75975 0.77611 0.79530 0.80730 0.81159 0.82316 0.83870 0.84503 0.86510 0.87256 0.88564 0.88731 0.89860 0.91054 0.91117 0.91969 0.92594 0.93343 0.93845 0.94326 0.95321 0.95650 0.96466 0.97991 0.98724 1.00222 1.03437 1.08333 1.10120 1.11601 1.12707 1.12930 1.14737 1.15367 1.16702 1.17755 1.18228 1.18915 1.21641 1.22726 1.23579 1.26436 1.27288 1.28358 1.29130 1.30289 1.31335 1.32796 1.33375 1.34201 1.37012 1.38678 1.40355 1.40848 1.44066 1.45227 1.45963 1.47852 1.48298 1.50916 1.51622 1.53697 1.54109 1.55775 1.58268 1.60346 1.62493 1.64492 1.67081 1.68822 1.74818 1.78778 1.81660 1.82827 1.84883 1.89644 1.90456 1.90894 1.92255 1.94126 1.95263 2.00544 2.03246 2.07466 2.11515 2.13005 2.14497 2.15445 2.18280 2.22227 2.23082 2.23893 2.24442 2.26198 2.33439 2.35855 2.37380 2.40348 2.40622 2.41355 2.43045 2.45755 2.49301 2.52214 2.57096 2.59053 2.60097 2.62782 2.67254 2.68077 2.70138 2.74013 2.93667 2.95894 2.96023 2.96665 2.97320 2.99065 2.99927 3.00882 3.01176 3.01938 3.02938 3.03260 3.04372 3.04794 3.06114 3.07831 3.13804 3.15889 3.16429 3.16788 3.17787 3.18842 3.19384 3.21255 3.21543 3.23885 3.52043 3.53262 3.56138 3.57916 3.58229 3.59311 3.60759 3.62253 3.63067 3.69516 3.71631 3.73142 3.76184 3.77321 3.78004 3.78668 3.79425 3.80281 3.82835 4.80702 4.82864 4.83704 4.84616 4.85681 4.87507 4.89486 4.90617 4.95039 5.19108 5.22066 5.22983 5.25330 5.26838 5.30235 5.31969 5.35771 5.44947 5.48644 5.51196 5.53045 5.53631 5.55770 5.58895 5.62674 5.63666 5.74266 49.71411 49.72171 49.74349 49.74998 49.77946 49.78828 49.79193 49.80854 49.82461 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 -0.664051 0.393244 0.317292 0.530211 0.299943 0.325548 -0.620720 0.305186 -0.598907 0.423545 0.307609 0.463446 -0.615988 0.301466 -0.828741 0.398029 -0.649807 0.352714 -0.727342 0.333292 0.401936 -0.718565 0.399338 0.327321 -0.662036 0.305178 0.397195 0.503665 1.00000 2.5391 1.3934 0.4019 2.9240 9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959 31.0400 -13.8341 -17.2058 1.9374 -0.8563 2.1959 116.0363 51.9956 -12.6601 51.1820 -46.3689 7.0789 -21.8520 -12.4007 21.0135 -13.9986 -532.7245 -531.3149 -342.2378 -341.1250 36.5258 129.4420 -10.1051 1.0292 15.5583 -284.7398 -304.4317 -122.1379 27.0498 -28.6389 17.4558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF147 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6589653 RMSD=1.781e-09 Dipole=0.9730967,0.2954451,-0.5377937 Quadrupole=9.842146,0.280678,-10.122824,16.8527983,-4.600133,-1.1205365 PG=C01 [X(H19O9)] 0 0.3399484472 -1.9354282144 -0.4718891883 0 1.1610257152 -1.5822029698 -0.8474878356 0 0.3635471501 -1.7943018635 0.4875908008 0 0.4708682664 1.3738690016 0.4814927792 0 2.6729769548 -0.6038862885 -2.5863354626 0 -3.5065122198 -2.5526085325 1.7966584377 0 3.1653919129 3.8631608853 -0.1787375628 0 3.786723156 4.1710465265 0.4898358495 0 -0.4788589076 1.2333688414 0.8890660922 0 -0.4823666908 0.4043485011 1.4580676051 0 2.9130250435 4.636503458 -0.6943495179 0 -1.189100174 1.1400993919 0.1575904776 0 2.6948561266 -0.6630590882 -1.6229150843 0 3.5503986838 -1.0544618002 -1.4053609108 0 1.8185894317 1.508825064 -0.0174804448 0 2.2049221012 0.873843248 -0.6430729995 0 -2.8789891494 -1.9265279692 1.4231454628 0 -2.8556504728 -2.0610409528 0.4562826025 0 -0.4892222144 -1.0643124162 2.1304599982 0 -0.2131475602 -1.1836563617 3.0458510687 0 -1.3962048583 -1.4600778569 2.0302529734 0 -2.1932607541 -1.7984187557 -1.259285279 0 -1.2236044924 -1.9455463328 -1.1176689147 0 -2.4651533853 -2.3329082505 -2.013010694 0 -2.1956595961 0.9096996066 -0.9551818945 0 -3.0509518296 1.3514886771 -0.9446606556 0 -2.3402277344 -0.0341301104 -1.1891295438 0 2.2926919161 2.3652950576 -0.0802248032 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:.3399,-1.9354,-.4719;1.161,-1.5822,-.8475;.3635,-1.7943,.4876;.4709,1.3739,.4815;2.673,-.6039,-2.5863;-3.5065,-2.5526,1.7967;3.1654,3.8632,-.1787;3.7867,4.171,.4898;-.4789,1.2334,.8891;-.4824,.4043,1.4581;2.913,4.6365,-.6944;-1.1891,1.1401,.1576;2.6949,-.6631,-1.6229;3.5504,-1.0545,-1.4054;1.8186,1.5088,-.0175;2.2049,.8738,-.6431;-2.879,-1.9265,1.4231;-2.8556,-2.061,.4563;-.4892,-1.0643,2.1305;-.2131,-1.1837,3.0459;-1.3962,-1.4601,2.0303;-2.1933,-1.7984,-1.2593;-1.2236,-1.9455,-1.1177;-2.4652,-2.3329,-2.013;-2.1957,.9097,-.9552;-3.051,1.3515,-.9447;-2.3402,-.0341,-1.1891;2.2927,2.3653,-.0802; 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/ CONF147 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 45 588.9707703481 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) -0.0233667527 0.000000 0.969541 0.000000 0.970090 1.569520 0.000000 3.446379 3.313739 3.169994 0.000000 3.418612 2.503336 4.024870 4.262906 0.000000 4.508046 5.451523 4.155243 5.741641 7.822675 0.000000 6.456989 5.840950 6.348324 3.727323 5.098383 9.464597 0.000000 7.077726 6.463946 6.877755 4.338106 5.788199 10.005329 0.963243 0.000000 3.544562 3.692193 3.168220 1.042995 5.038650 4.931940 4.619153 5.194663 0.000000 3.142529 3.458715 2.547834 1.674015 5.227803 4.243076 5.286649 5.774999 1.005510 0.000000 7.061197 6.462605 7.017982 4.241641 5.576640 9.954844 0.963122 1.543468 5.058993 5.837184 0.000000 3.491863 3.734194 3.336214 1.707354 5.048391 4.657578 5.146822 5.835739 1.023816 1.652889 5.456929 0.000000 2.913653 1.949038 3.341997 3.677463 0.965484 7.329451 4.774277 5.387436 4.469782 4.552643 5.384719 4.637531 0.000000 3.457523 2.509748 3.779769 4.352070 1.538697 7.892868 5.082898 5.563592 5.170443 5.156602 5.770517 5.451767 0.965650 0.000000 3.775678 3.267378 3.644570 1.443447 3.434027 6.938519 2.717127 3.349380 2.485150 2.948137 3.382058 3.035260 2.839427 3.390548 0.000000 3.376305 2.676503 3.433375 2.126409 2.485765 7.093190 3.173977 3.828463 3.111172 3.443361 3.829054 3.497333 1.887378 2.471791 0.971504 0.000000 3.735344 4.647156 3.377394 4.795923 6.974930 0.961912 8.521800 9.082026 4.003850 3.343352 9.005809 3.723111 6.476310 7.077992 5.995356 6.160965 0.000000 3.330035 4.250034 3.230381 4.781733 6.476615 1.569034 8.470677 9.108302 4.085288 3.565697 8.913959 3.621313 6.089790 6.746583 5.900586 5.952438 0.976454 0.000000 2.866808 3.443792 1.989754 3.096061 5.697338 3.380900 6.555043 6.955885 2.611610 1.615278 7.214855 3.039979 4.938338 5.368488 4.069481 4.325199 2.637176 3.065342 0.000000 3.639447 4.147925 2.692612 3.685749 6.355106 3.778990 6.876254 7.155768 3.250282 2.261702 7.591859 3.833324 5.524933 5.830460 4.556469 4.867086 3.208075 3.802432 0.963536 0.000000 3.082353 3.851718 2.363946 3.730399 6.213227 2.387800 7.350148 7.806740 3.065695 2.153737 7.947404 3.211025 5.542351 6.036295 4.831408 5.055885 1.668773 2.229018 0.994630 1.583500 0.000000 2.656297 3.386379 3.096588 4.493473 5.183458 3.410605 7.869957 8.628682 4.092227 3.894014 8.234169 3.413322 5.031397 5.793482 5.345548 5.183118 2.771655 1.857661 3.864328 4.778387 3.401593 0.000000 1.691695 2.427237 2.262473 4.055499 4.374972 3.751466 7.340706 8.068467 3.832380 3.564528 7.785517 3.338965 4.153839 4.864967 4.732657 4.464190 3.032556 2.270294 3.444740 4.351597 3.189809 0.990926 0.000000 3.225158 3.882161 3.813745 5.346304 5.451477 3.955537 8.570815 9.362245 5.008567 4.844833 8.901481 4.289709 5.437487 6.179849 6.090280 5.828344 3.484763 2.514719 4.762561 5.655475 4.272290 0.963175 1.578965 0.000000 3.841566 4.181927 3.992838 3.064288 5.353058 4.612867 6.169819 6.965154 2.540358 3.002420 6.328962 1.518061 5.180404 6.089152 4.165625 4.411782 3.763983 3.354567 4.041019 4.931608 3.894585 2.725140 3.020550 3.421423 0.000000 4.746108 5.133882 4.858616 3.799688 6.267531 4.792112 6.748190 7.534022 3.161039 3.642500 6.813442 2.173967 6.126397 7.041212 4.959521 5.286143 4.047403 3.694069 4.674925 5.514007 4.415111 3.279716 3.773535 3.880633 0.962711 0.000000 3.363438 3.843439 3.635931 3.560295 5.235363 4.076504 6.820676 7.618528 3.064334 3.263673 7.046722 2.125456 5.092719 5.982250 4.587944 4.667010 3.270384 2.661092 3.937915 4.876571 3.645398 1.771789 2.214829 2.445152 0.983080 1.576335 0.000000 4.739497 4.177571 4.620201 2.148835 3.904004 7.831937 1.736350 2.412019 3.146788 3.729960 2.433177 3.698721 3.422361 3.877183 0.980944 1.596537 6.886665 6.810706 4.938459 5.352255 5.718003 6.233014 5.658974 6.960307 4.798917 5.507230 5.333934 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:-.8951,1.7712,-.4104;.0036,2.1206,-.3085;-.905,1.1901,-1.1871;1.1677,-.9785,-.1625;1.9917,3.0725,.8782;-4.5153,-.8559,-.9717;4.8825,-1.0605,.1326;5.4721,-1.3148,-.5853;.2999,-1.557,-.1676;-.2926,-1.2694,-.9274;5.2368,-1.4624,.9329;-.2156,-1.4648,.7121;1.8541,2.6291,.0316;2.2395,3.2131,-.6339;2.3491,-.1532,-.2442;2.3235,.8047,-.0841;-3.5943,-.7944,-.7009;-3.5432,-.191,.0651;-1.302,-.5875,-1.9882;-1.2761,-.8388,-2.918;-2.2355,-.7045,-1.6654;-2.6604,.8333,1.3388;-2.0247,1.341,.7731;-3.1134,1.4626,1.9103;-.9987,-1.2259,1.9906;-1.38,-1.9625,2.4793;-1.674,-.5139,1.9314;3.259,-.4889,-.0972; 0.9840304 0.4059234 0.3716753 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965256533 -688.658965257 1 6.864515475188e+02 -2.794390354848e+03 8.303324384774e+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. PT1659.900S Tue Aug 1 12:52:40 2023 -19.29978 -19.29583 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15718 -1.15626 -1.14508 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69072 -0.68353 -0.67943 -0.67510 -0.67162 -0.66426 -0.65901 -0.58163 -0.57392 -0.55814 -0.54732 -0.53278 -0.52091 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45747 -0.45498 -0.44495 -0.44130 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00703 -0.00641 0.00588 0.00897 0.02061 0.02454 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08222 0.08902 0.09258 0.09865 0.10672 0.10826 0.10898 0.11687 0.12558 0.13793 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19566 0.20197 0.21093 0.21851 0.23560 0.25552 0.27110 0.29387 0.31349 0.33183 0.34537 0.35375 0.36920 0.37735 0.38763 0.39882 0.40206 0.40904 0.41706 0.42702 0.45273 0.45899 0.46235 0.48608 0.48991 0.50305 0.51461 0.53194 0.54572 0.57028 0.75975 0.77611 0.79530 0.80730 0.81159 0.82316 0.83870 0.84503 0.86510 0.87256 0.88564 0.88731 0.89860 0.91054 0.91117 0.91969 0.92594 0.93343 0.93845 0.94326 0.95321 0.95650 0.96466 0.97991 0.98724 1.00222 1.03437 1.08333 1.10120 1.11601 1.12707 1.12930 1.14737 1.15367 1.16702 1.17755 1.18228 1.18915 1.21641 1.22726 1.23579 1.26436 1.27288 1.28358 1.29130 1.30289 1.31335 1.32796 1.33375 1.34201 1.37012 1.38678 1.40355 1.40848 1.44066 1.45227 1.45963 1.47852 1.48298 1.50916 1.51622 1.53697 1.54109 1.55775 1.58268 1.60346 1.62493 1.64492 1.67081 1.68822 1.74818 1.78778 1.81660 1.82827 1.84883 1.89644 1.90456 1.90894 1.92255 1.94126 1.95263 2.00544 2.03246 2.07466 2.11515 2.13005 2.14497 2.15445 2.18280 2.22227 2.23082 2.23893 2.24442 2.26198 2.33439 2.35855 2.37380 2.40348 2.40622 2.41355 2.43045 2.45755 2.49301 2.52214 2.57096 2.59053 2.60097 2.62782 2.67254 2.68077 2.70138 2.74013 2.93667 2.95894 2.96023 2.96665 2.97320 2.99065 2.99927 3.00882 3.01176 3.01938 3.02938 3.03260 3.04372 3.04794 3.06114 3.07831 3.13804 3.15889 3.16429 3.16788 3.17787 3.18842 3.19384 3.21255 3.21543 3.23885 3.52043 3.53262 3.56138 3.57916 3.58229 3.59311 3.60759 3.62253 3.63067 3.69516 3.71631 3.73142 3.76184 3.77321 3.78004 3.78668 3.79425 3.80281 3.82835 4.80702 4.82864 4.83704 4.84616 4.85681 4.87507 4.89486 4.90617 4.95039 5.19108 5.22066 5.22983 5.25330 5.26838 5.30235 5.31969 5.35771 5.44947 5.48644 5.51196 5.53045 5.53631 5.55770 5.58895 5.62674 5.63666 5.74266 49.71411 49.72171 49.74349 49.74998 49.77946 49.78828 49.79193 49.80854 49.82461 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 -0.664051 0.393244 0.317292 0.530211 0.299943 0.325548 -0.620720 0.305186 -0.598907 0.423545 0.307609 0.463446 -0.615988 0.301466 -0.828741 0.398029 -0.649807 0.352714 -0.727342 0.333292 0.401936 -0.718565 0.399338 0.327321 -0.662036 0.305178 0.397195 0.503665 1.00000 2.5391 1.3934 0.4019 2.9240 9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959 31.0400 -13.8341 -17.2058 1.9374 -0.8563 2.1959 116.0363 51.9956 -12.6601 51.1820 -46.3689 7.0789 -21.8520 -12.4007 21.0135 -13.9986 -532.7245 -531.3149 -342.2378 -341.1250 36.5258 129.4420 -10.1051 1.0292 15.5583 -284.7398 -304.4317 -122.1379 27.0498 -28.6389 17.4558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF147 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6589653 RMSD=1.780e-09 Dipole=0.9730967,0.2954451,-0.5377937 Quadrupole=9.842146,0.280678,-10.122824,16.8527983,-4.600133,-1.1205365 PG=C01 [X(H19O9)] 0 0.3399484472 -1.9354282144 -0.4718891883 0 1.1610257152 -1.5822029698 -0.8474878356 0 0.3635471501 -1.7943018635 0.4875908008 0 0.4708682664 1.3738690016 0.4814927792 0 2.6729769548 -0.6038862885 -2.5863354626 0 -3.5065122198 -2.5526085325 1.7966584377 0 3.1653919129 3.8631608853 -0.1787375628 0 3.786723156 4.1710465265 0.4898358495 0 -0.4788589076 1.2333688414 0.8890660922 0 -0.4823666908 0.4043485011 1.4580676051 0 2.9130250435 4.636503458 -0.6943495179 0 -1.189100174 1.1400993919 0.1575904776 0 2.6948561266 -0.6630590882 -1.6229150843 0 3.5503986838 -1.0544618002 -1.4053609108 0 1.8185894317 1.508825064 -0.0174804448 0 2.2049221012 0.873843248 -0.6430729995 0 -2.8789891494 -1.9265279692 1.4231454628 0 -2.8556504728 -2.0610409528 0.4562826025 0 -0.4892222144 -1.0643124162 2.1304599982 0 -0.2131475602 -1.1836563617 3.0458510687 0 -1.3962048583 -1.4600778569 2.0302529734 0 -2.1932607541 -1.7984187557 -1.259285279 0 -1.2236044924 -1.9455463328 -1.1176689147 0 -2.4651533853 -2.3329082505 -2.013010694 0 -2.1956595961 0.9096996066 -0.9551818945 0 -3.0509518296 1.3514886771 -0.9446606556 0 -2.3402277344 -0.0341301104 -1.1891295438 0 2.2926919161 2.3652950576 -0.0802248032 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:.3399,-1.9354,-.4719;1.161,-1.5822,-.8475;.3635,-1.7943,.4876;.4709,1.3739,.4815;2.673,-.6039,-2.5863;-3.5065,-2.5526,1.7967;3.1654,3.8632,-.1787;3.7867,4.171,.4898;-.4789,1.2334,.8891;-.4824,.4043,1.4581;2.913,4.6365,-.6944;-1.1891,1.1401,.1576;2.6949,-.6631,-1.6229;3.5504,-1.0545,-1.4054;1.8186,1.5088,-.0175;2.2049,.8738,-.6431;-2.879,-1.9265,1.4231;-2.8556,-2.061,.4563;-.4892,-1.0643,2.1305;-.2131,-1.1837,3.0459;-1.3962,-1.4601,2.0303;-2.1933,-1.7984,-1.2593;-1.2236,-1.9455,-1.1177;-2.4652,-2.3329,-2.013;-2.1957,.9097,-.9552;-3.051,1.3515,-.9447;-2.3402,-.0341,-1.1891;2.2927,2.3653,-.0802; 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/ CONF147 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 45 588.9707703481 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) -0.0233667527 0.000000 0.969541 0.000000 0.970090 1.569520 0.000000 3.446379 3.313739 3.169994 0.000000 3.418612 2.503336 4.024870 4.262906 0.000000 4.508046 5.451523 4.155243 5.741641 7.822675 0.000000 6.456989 5.840950 6.348324 3.727323 5.098383 9.464597 0.000000 7.077726 6.463946 6.877755 4.338106 5.788199 10.005329 0.963243 0.000000 3.544562 3.692193 3.168220 1.042995 5.038650 4.931940 4.619153 5.194663 0.000000 3.142529 3.458715 2.547834 1.674015 5.227803 4.243076 5.286649 5.774999 1.005510 0.000000 7.061197 6.462605 7.017982 4.241641 5.576640 9.954844 0.963122 1.543468 5.058993 5.837184 0.000000 3.491863 3.734194 3.336214 1.707354 5.048391 4.657578 5.146822 5.835739 1.023816 1.652889 5.456929 0.000000 2.913653 1.949038 3.341997 3.677463 0.965484 7.329451 4.774277 5.387436 4.469782 4.552643 5.384719 4.637531 0.000000 3.457523 2.509748 3.779769 4.352070 1.538697 7.892868 5.082898 5.563592 5.170443 5.156602 5.770517 5.451767 0.965650 0.000000 3.775678 3.267378 3.644570 1.443447 3.434027 6.938519 2.717127 3.349380 2.485150 2.948137 3.382058 3.035260 2.839427 3.390548 0.000000 3.376305 2.676503 3.433375 2.126409 2.485765 7.093190 3.173977 3.828463 3.111172 3.443361 3.829054 3.497333 1.887378 2.471791 0.971504 0.000000 3.735344 4.647156 3.377394 4.795923 6.974930 0.961912 8.521800 9.082026 4.003850 3.343352 9.005809 3.723111 6.476310 7.077992 5.995356 6.160965 0.000000 3.330035 4.250034 3.230381 4.781733 6.476615 1.569034 8.470677 9.108302 4.085288 3.565697 8.913959 3.621313 6.089790 6.746583 5.900586 5.952438 0.976454 0.000000 2.866808 3.443792 1.989754 3.096061 5.697338 3.380900 6.555043 6.955885 2.611610 1.615278 7.214855 3.039979 4.938338 5.368488 4.069481 4.325199 2.637176 3.065342 0.000000 3.639447 4.147925 2.692612 3.685749 6.355106 3.778990 6.876254 7.155768 3.250282 2.261702 7.591859 3.833324 5.524933 5.830460 4.556469 4.867086 3.208075 3.802432 0.963536 0.000000 3.082353 3.851718 2.363946 3.730399 6.213227 2.387800 7.350148 7.806740 3.065695 2.153737 7.947404 3.211025 5.542351 6.036295 4.831408 5.055885 1.668773 2.229018 0.994630 1.583500 0.000000 2.656297 3.386379 3.096588 4.493473 5.183458 3.410605 7.869957 8.628682 4.092227 3.894014 8.234169 3.413322 5.031397 5.793482 5.345548 5.183118 2.771655 1.857661 3.864328 4.778387 3.401593 0.000000 1.691695 2.427237 2.262473 4.055499 4.374972 3.751466 7.340706 8.068467 3.832380 3.564528 7.785517 3.338965 4.153839 4.864967 4.732657 4.464190 3.032556 2.270294 3.444740 4.351597 3.189809 0.990926 0.000000 3.225158 3.882161 3.813745 5.346304 5.451477 3.955537 8.570815 9.362245 5.008567 4.844833 8.901481 4.289709 5.437487 6.179849 6.090280 5.828344 3.484763 2.514719 4.762561 5.655475 4.272290 0.963175 1.578965 0.000000 3.841566 4.181927 3.992838 3.064288 5.353058 4.612867 6.169819 6.965154 2.540358 3.002420 6.328962 1.518061 5.180404 6.089152 4.165625 4.411782 3.763983 3.354567 4.041019 4.931608 3.894585 2.725140 3.020550 3.421423 0.000000 4.746108 5.133882 4.858616 3.799688 6.267531 4.792112 6.748190 7.534022 3.161039 3.642500 6.813442 2.173967 6.126397 7.041212 4.959521 5.286143 4.047403 3.694069 4.674925 5.514007 4.415111 3.279716 3.773535 3.880633 0.962711 0.000000 3.363438 3.843439 3.635931 3.560295 5.235363 4.076504 6.820676 7.618528 3.064334 3.263673 7.046722 2.125456 5.092719 5.982250 4.587944 4.667010 3.270384 2.661092 3.937915 4.876571 3.645398 1.771789 2.214829 2.445152 0.983080 1.576335 0.000000 4.739497 4.177571 4.620201 2.148835 3.904004 7.831937 1.736350 2.412019 3.146788 3.729960 2.433177 3.698721 3.422361 3.877183 0.980944 1.596537 6.886665 6.810706 4.938459 5.352255 5.718003 6.233014 5.658974 6.960307 4.798917 5.507230 5.333934 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:-.8951,1.7712,-.4104;.0036,2.1206,-.3085;-.905,1.1901,-1.1871;1.1677,-.9785,-.1625;1.9917,3.0725,.8782;-4.5153,-.8559,-.9717;4.8825,-1.0605,.1326;5.4721,-1.3148,-.5853;.2999,-1.557,-.1676;-.2926,-1.2694,-.9274;5.2368,-1.4624,.9329;-.2156,-1.4648,.7121;1.8541,2.6291,.0316;2.2395,3.2131,-.6339;2.3491,-.1532,-.2442;2.3235,.8047,-.0841;-3.5943,-.7944,-.7009;-3.5432,-.191,.0651;-1.302,-.5875,-1.9882;-1.2761,-.8388,-2.918;-2.2355,-.7045,-1.6654;-2.6604,.8333,1.3388;-2.0247,1.341,.7731;-3.1134,1.4626,1.9103;-.9987,-1.2259,1.9906;-1.38,-1.9625,2.4793;-1.674,-.5139,1.9314;3.259,-.4889,-.0972; 0.9840304 0.4059234 0.3716753 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= 1.14D-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= 562 562 562 562 562 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667008117560 -688.685292424981 -0.018284307421 -688.685369706037 -0.000077281056 -688.685405511904 -0.000035805867 -688.685416351465 -0.000010839561 -688.685416481501 -0.000000130037 -688.685416530861 -0.000000049359 -688.685416532011 -0.000000001150 -688.685416532115 -0.000000000104 -688.685416532 9 6.863843537522e+02 -2.794397737303e+03 8.303805634229e+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. PT2085S Tue Aug 1 12:57:01 2023 -19.30010 -19.29499 -19.26958 -19.26539 -19.26332 -19.26045 -19.25412 -19.25018 -19.24445 -1.20612 -1.18224 -1.15935 -1.15630 -1.15514 -1.14421 -1.13769 -1.13508 -1.12732 -0.71197 -0.70867 -0.69888 -0.68956 -0.68246 -0.67915 -0.67371 -0.67064 -0.66309 -0.65797 -0.58179 -0.57372 -0.55809 -0.54731 -0.53296 -0.52140 -0.51580 -0.50651 -0.49912 -0.48429 -0.47158 -0.46296 -0.46055 -0.45832 -0.45648 -0.44557 -0.44222 -0.12940 -0.10751 -0.09560 -0.08283 -0.06873 -0.05733 -0.03714 -0.03465 -0.02953 -0.01477 -0.00822 -0.00745 0.00516 0.00819 0.01985 0.02315 0.02706 0.03108 0.03745 0.04027 0.04714 0.05734 0.06229 0.06444 0.06680 0.07973 0.08552 0.08990 0.09451 0.10170 0.10390 0.10510 0.11467 0.12203 0.13545 0.13769 0.14226 0.14454 0.14626 0.15034 0.15894 0.16750 0.17132 0.17689 0.18561 0.19421 0.20471 0.21293 0.22590 0.24282 0.26297 0.28298 0.29470 0.32066 0.32990 0.33796 0.35337 0.35898 0.36466 0.37041 0.37736 0.38444 0.38849 0.39872 0.41142 0.41401 0.41704 0.42244 0.44361 0.45171 0.45722 0.47157 0.47991 0.49161 0.49815 0.50910 0.51104 0.52141 0.53064 0.53259 0.55156 0.56126 0.56841 0.57220 0.58653 0.59701 0.61277 0.61581 0.62278 0.63870 0.64650 0.66145 0.66885 0.67487 0.67836 0.68690 0.70088 0.71238 0.72215 0.72671 0.73065 0.74105 0.75415 0.75996 0.76453 0.76966 0.77510 0.78840 0.79456 0.80063 0.81432 0.82850 0.83330 0.84117 0.84915 0.84967 0.86238 0.86641 0.87800 0.88946 0.89909 0.90305 0.90819 0.91261 0.92177 0.92573 0.93809 0.94300 0.95229 0.95569 0.97305 0.98030 0.98735 0.99341 1.00115 1.00491 1.01814 1.02656 1.03323 1.04187 1.04665 1.05100 1.05323 1.06739 1.07336 1.07496 1.08445 1.10454 1.10954 1.12061 1.13204 1.13667 1.15479 1.16961 1.17986 1.18884 1.20362 1.20879 1.23001 1.23669 1.24474 1.25408 1.26302 1.27136 1.29319 1.30936 1.31271 1.32917 1.33380 1.34040 1.35256 1.36108 1.38380 1.39084 1.39389 1.40242 1.41186 1.42540 1.43308 1.44755 1.45980 1.46581 1.48545 1.50344 1.51561 1.52935 1.54744 1.55940 1.58774 1.59177 1.60137 1.62970 1.64281 1.66264 1.67106 1.74791 1.75713 1.78594 1.80162 1.84363 1.87546 1.89015 1.91735 2.01529 2.02015 2.07092 2.08307 2.09699 2.11398 2.13427 2.15226 2.20218 2.55827 2.55945 2.57721 2.59311 2.59928 2.60964 2.61848 2.62783 2.65734 2.68574 2.70868 2.73271 2.75074 2.77810 2.78556 2.84757 2.86140 2.87630 2.91686 2.92557 2.95540 2.98308 3.00710 3.03975 3.04409 3.06095 3.08073 3.08405 3.09601 3.10207 3.12074 3.13583 3.14133 3.16030 3.16531 3.18047 3.18223 3.19340 3.20299 3.21051 3.21416 3.22755 3.23837 3.25511 3.26724 3.26831 3.28918 3.29132 3.29974 3.30853 3.31812 3.32675 3.34090 3.34930 3.35607 3.36441 3.38618 3.39205 3.40261 3.41264 3.42416 3.44301 3.48123 3.53741 3.55536 3.56064 3.66765 3.68697 3.71246 3.73448 3.73693 3.76549 3.78709 3.82842 3.84028 3.86315 3.87393 3.87543 3.88139 3.89151 3.91136 3.93334 3.96229 3.97479 3.98191 4.00626 4.01220 4.01950 4.03304 4.04892 4.07823 4.08897 4.09741 4.12663 4.21849 4.23384 4.24623 4.25699 4.26884 4.27366 4.29868 4.31264 4.41399 4.44885 4.49566 4.50532 4.51458 4.52906 4.53590 4.57863 4.60399 4.63883 4.65155 4.69454 4.70193 4.71888 4.72319 4.75185 4.75507 4.78925 4.80850 4.88614 4.92374 4.95706 4.96742 4.97277 4.99589 5.00480 5.03487 5.03773 5.05039 5.06391 5.06990 5.07380 5.09039 5.09966 5.10185 5.10649 5.11085 5.11650 5.12019 5.13719 5.14336 5.16694 5.16918 5.17636 5.18555 5.20818 5.22593 5.24400 5.25911 5.27002 5.29126 5.29419 5.30446 5.31339 5.32284 5.32407 5.33316 5.33583 5.34982 5.36685 5.38154 5.38766 5.41476 5.42176 5.43413 5.43904 5.44807 5.44892 5.45596 5.46721 5.47733 5.48790 5.50107 5.51407 5.52743 5.54138 5.55657 5.58168 5.59488 5.62551 5.63261 5.63928 5.64634 5.65779 5.68115 5.69440 5.74098 5.74605 5.76281 5.77827 6.56686 6.64649 6.80339 6.81625 6.82118 6.83277 6.83969 6.87105 6.87517 6.88391 6.88893 6.89741 6.89849 6.91065 6.92894 6.94928 6.96774 7.00408 7.02806 14.20391 14.21638 14.22289 14.22796 14.23283 14.23630 14.24366 14.24583 14.24939 14.25889 14.26583 14.27014 14.27704 14.28092 14.29077 14.29661 14.30711 14.31676 14.32856 14.33162 14.35176 14.35409 14.35894 14.36876 14.37494 14.41191 14.45199 14.50679 14.53231 14.54534 14.54854 14.55893 14.57281 14.59757 14.60580 14.70048 14.76878 14.90222 14.91085 14.91605 14.92671 14.93809 14.95110 14.95875 14.96942 49.81937 49.84011 49.85995 49.88514 49.89855 49.90948 49.92533 49.93047 49.95019 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 -0.634880 0.376591 0.277759 0.601256 0.261365 0.260980 -0.503621 0.250883 -0.720447 0.473410 0.251997 0.541168 -0.532715 0.264623 -0.771379 0.362784 -0.604679 0.352843 -0.700194 0.282848 0.437266 -0.701377 0.437683 0.281924 -0.646534 0.252834 0.401178 0.446434 1.00000 2.5162 1.2951 0.4011 2.8582 8.4801 -35.1949 -38.5237 2.0493 -0.9134 2.1576 30.2263 -13.4488 -16.7776 2.0493 -0.9134 2.1576 112.7325 50.5649 -12.1973 49.2809 -44.9726 6.7371 -21.1599 -12.3810 20.5637 -13.9008 -574.0298 -531.6327 -342.0018 -326.9714 34.1378 127.3976 -10.2710 1.0689 15.0207 -288.9110 -304.7932 -122.2973 27.6281 -28.0344 16.9375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF147 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6854165 RMSD=7.081e-09 Dipole=0.9472736,0.3168621,-0.5165329 Quadrupole=9.708287,0.1414226,-9.8497096,16.3860321,-4.5121121,-1.0689834 PG=C01 [X(H19O9)] 0 0.3399484472 -1.9354282144 -0.4718891883 0 1.1610257152 -1.5822029698 -0.8474878356 0 0.3635471501 -1.7943018635 0.4875908008 0 0.4708682664 1.3738690016 0.4814927792 0 2.6729769548 -0.6038862885 -2.5863354626 0 -3.5065122198 -2.5526085325 1.7966584377 0 3.1653919129 3.8631608853 -0.1787375628 0 3.786723156 4.1710465265 0.4898358495 0 -0.4788589076 1.2333688414 0.8890660922 0 -0.4823666908 0.4043485011 1.4580676051 0 2.9130250435 4.636503458 -0.6943495179 0 -1.189100174 1.1400993919 0.1575904776 0 2.6948561266 -0.6630590882 -1.6229150843 0 3.5503986838 -1.0544618002 -1.4053609108 0 1.8185894317 1.508825064 -0.0174804448 0 2.2049221012 0.873843248 -0.6430729995 0 -2.8789891494 -1.9265279692 1.4231454628 0 -2.8556504728 -2.0610409528 0.4562826025 0 -0.4892222144 -1.0643124162 2.1304599982 0 -0.2131475602 -1.1836563617 3.0458510687 0 -1.3962048583 -1.4600778569 2.0302529734 0 -2.1932607541 -1.7984187557 -1.259285279 0 -1.2236044924 -1.9455463328 -1.1176689147 0 -2.4651533853 -2.3329082505 -2.013010694 0 -2.1956595961 0.9096996066 -0.9551818945 0 -3.0509518296 1.3514886771 -0.9446606556 0 -2.3402277344 -0.0341301104 -1.1891295438 0 2.2926919161 2.3652950576 -0.0802248032