Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization basicity/ CONF148 water 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 scrf=(smd,Solvent=Water) 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:.4215,-2.43,-.3971;1.0769,-1.8096,-.7673;.2891,-2.1284,.5129;.7441,1.3199,.7968;1.973,-.2328,-2.2716;-3.1254,-2.7826,1.4407;2.6092,3.8418,-.6021;1.9784,4.4288,-.1724;-.2864,1.2196,1.0201;-.423,.3182,1.4774;3.4615,4.1164,-.2477;-.8014,1.1848,.132;2.2587,-.5692,-1.4148;3.1393,-.9286,-1.5705;2.1219,1.4096,.4869;2.2593,.7418,-.2177;-3.0536,-1.8439,1.2394;-2.8071,-1.8141,.2929;-.6285,-1.088,2.0694;-.5527,-1.108,3.0296;-1.5548,-1.3717,1.8557;-1.9515,-1.5767,-1.2764;-1.063,-1.947,-1.0386;-2.2245,-2.0197,-2.0863;-1.55,1.0803,-1.1832;-2.4182,1.4763,-1.0492;-1.7247,.1159,-1.3011;2.3067,2.2868,.0743; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228869/Gau-15562.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228869/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF148 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.9754 0.9678 1.6877 1.8316 1.0592 1.4151 0.9638 0.9627 0.9629 0.9629 1.7224 1.02 1.0272 1.5396 1.5169 0.9638 1.7754 0.9804 0.9868 0.9785 1.688 1.8031 0.9634 0.992 0.9916 0.9627 1.7079 0.9636 0.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 104.5127 105.3464 98.4987 103.9877 105.0777 105.5704 107.9729 107.9826 106.8859 111.0589 113.2136 105.1827 104.9162 109.9887 112.5838 104.5121 109.2837 106.1864 104.5221 105.2222 96.9475 164.8861 113.0554 107.6359 106.3889 99.6255 122.4795 101.8943 106.508 104.746 118.7912 107.2001 104.9612 104.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 2 1 6 1 4 5 25 9 1 2 1 6 1 4 5 25 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1511 176.4531 177.9586 171.0024 172.113 172.6797 179.4297 180.0542 180.2065 180.1414 181.9741 179.7458 181.0762 175.521 186.3096 188.1131 181.8743 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 -131.7887 109.82 -13.3979 -29.348 -147.7393 89.0428 -137.5745 93.95 -34.2292 -30.9584 -159.4339 72.3869 32.1037 144.5805 141.4193 -106.1039 69.0684 -177.6963 -45.6237 67.6115 90.6407 -151.5717 -154.5658 -36.7782 -148.5771 100.2714 96.0669 -15.0845 -36.0147 -150.3692 82.1932 -32.1612 -159.1896 86.456 -114.2662 -6.5202 168.4367 -68.4394 62.179 -174.6971 45.8408 162.5591 -61.5901 56.1454 -55.1079 -46.2485 -157.5017 -165.4135 83.3333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 601.3474003284 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00086 0.00185 0.00275 0.00344 0.00362 0.00478 0.00563 0.00610 0.00914 0.01078 0.01297 0.01347 0.01499 0.01881 0.02039 0.02481 0.02591 0.02782 0.02859 0.03004 0.03460 0.03680 0.04012 0.04042 0.04763 0.04933 0.05034 0.05355 0.05536 0.05694 0.05731 0.06026 0.06207 0.06346 0.06695 0.07015 0.07288 0.07461 0.07675 0.07767 0.07977 0.08111 0.08778 0.08997 0.09462 0.09574 0.09740 0.10428 0.10619 0.11011 0.11664 0.12398 0.12478 0.13985 0.15068 0.15526 0.18751 0.25656 0.38143 0.40516 0.43826 0.47939 0.48315 0.49115 0.50109 0.50653 0.51982 0.52574 0.54613 0.54663 0.54747 0.54805 0.54881 0.54906 0.55072 0.59372 0.65095 -5.24558471e-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 1.84719 1.84203 3.27189 3.46635 1.97544 2.77403 1.82677 1.82428 1.82582 1.82586 3.34149 1.91590 1.93052 2.98781 2.93571 1.82659 3.37473 1.85511 1.85998 1.85522 3.28727 3.40936 1.82455 1.87089 1.87168 1.82367 3.29669 1.82551 1.86499 1.84941 1.88748 1.72322 1.82763 1.93054 1.93695 1.89324 1.89491 1.87199 1.96080 2.03629 1.66635 1.83871 1.95020 2.01372 1.87199 1.92071 1.85449 1.83805 1.93602 1.70465 2.87368 2.01781 1.87988 1.86824 1.75260 2.15441 1.67034 1.86482 1.86024 2.11530 1.92139 1.83204 1.84413 3.15880 3.14154 3.07496 3.09634 3.02656 2.97083 3.00665 3.07212 3.12829 3.20545 3.16027 3.20228 3.13779 3.13639 2.99287 3.29609 3.29953 3.15611 -2.27166 1.89820 -0.24387 -0.43888 -2.55221 1.58891 -2.46995 1.54742 -0.77772 -0.57298 -2.83880 1.11924 0.24616 2.26567 2.26446 -1.99922 1.13026 -3.13839 -0.90033 1.11420 1.60056 -2.58472 -2.66467 -0.56677 -2.65753 1.65219 1.59720 -0.37627 -0.54510 -2.58924 1.47510 -0.56904 -2.67814 1.56091 -2.33723 -0.34342 3.04657 -1.03089 1.15661 -2.92086 0.89727 2.96247 -0.98873 1.11936 -0.88378 -0.65814 -2.66127 -2.78507 1.49498 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -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 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00003 0.00013 0.00001 0.00001 0.00001 0.00001 0.00007 0.00002 0.00003 -0.00006 -0.00023 0.00001 0.00004 0.00002 0.00001 0.00003 0.00003 -0.00014 0.00001 0.00003 0.00003 0.00002 -0.00010 0.00002 0.00003 -0.00000 0.00014 -0.00021 0.00001 -0.00018 0.00008 -0.00000 0.00020 -0.00003 0.00010 0.00002 0.00021 0.00002 0.00001 -0.00036 -0.00010 -0.00000 0.00000 0.00004 0.00013 -0.00017 -0.00011 0.00034 0.00004 -0.00001 0.00004 -0.00002 0.00015 -0.00008 0.00013 -0.00016 0.00006 0.00004 0.00001 -0.00018 0.00004 -0.00009 0.00007 0.00001 0.00022 0.00009 -0.00010 -0.00006 -0.00013 0.00004 0.00003 -0.00008 -0.00012 0.00014 0.00002 0.00010 0.00016 -0.00029 -0.00048 -0.00016 -0.00050 -0.00069 -0.00037 -0.00019 -0.00014 0.00000 -0.00023 -0.00019 -0.00004 -0.00015 -0.00026 -0.00023 -0.00034 0.00007 0.00003 -0.00002 -0.00007 -0.00024 0.00002 -0.00004 0.00022 -0.00003 -0.00008 -0.00014 -0.00019 0.00014 0.00016 0.00038 0.00039 0.00014 0.00016 -0.00074 -0.00065 0.00009 0.00051 0.00006 0.00049 0.00082 0.00074 0.00065 0.00021 0.00014 0.00012 0.00005 0.00024 0.00017 0.00001 0.00002 -0.00012 -0.00016 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00010 0.00001 0.00000 0.00007 -0.00000 0.00000 0.00002 -0.00004 -0.00021 -0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00007 0.00006 -0.00002 0.00007 0.00005 0.00001 -0.00001 -0.00000 0.00003 -0.00008 -0.00020 0.00015 0.00001 -0.00000 -0.00003 0.00008 -0.00004 -0.00014 -0.00010 0.00002 -0.00007 0.00004 0.00004 0.00001 -0.00000 -0.00002 -0.00009 -0.00006 0.00007 0.00002 -0.00005 -0.00001 0.00005 0.00006 -0.00014 0.00003 -0.00011 0.00007 0.00018 -0.00009 0.00005 -0.00001 -0.00008 0.00013 -0.00022 -0.00004 0.00002 0.00014 0.00012 0.00018 0.00010 0.00008 0.00014 0.00006 0.00001 0.00011 0.00007 0.00001 0.00012 0.00002 -0.00011 -0.00007 -0.00020 0.00027 0.00022 0.00019 0.00014 -0.00000 -0.00014 0.00003 -0.00011 0.00028 0.00028 0.00017 0.00016 -0.00026 -0.00037 -0.00018 -0.00029 -0.00023 -0.00034 -0.00022 -0.00022 0.00004 -0.00013 0.00003 -0.00013 0.00022 0.00020 0.00023 -0.00004 0.00005 0.00002 0.00011 0.00007 0.00016 0.00002 0.00006 -0.00009 -0.00017 -0.00002 0.00007 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00004 0.00003 -0.00022 0.00001 0.00011 0.00002 0.00001 0.00005 -0.00001 -0.00035 0.00001 0.00003 0.00004 0.00002 -0.00006 0.00001 0.00002 -0.00000 0.00014 -0.00023 0.00000 -0.00023 0.00001 0.00006 0.00018 0.00004 0.00016 0.00004 0.00020 0.00002 0.00004 -0.00044 -0.00030 0.00015 0.00001 0.00003 0.00011 -0.00010 -0.00015 0.00020 -0.00007 0.00002 -0.00003 0.00002 0.00019 -0.00007 0.00013 -0.00019 -0.00003 -0.00002 0.00008 -0.00016 -0.00001 -0.00010 0.00011 0.00007 0.00008 0.00011 -0.00022 0.00001 0.00005 -0.00005 0.00007 -0.00009 -0.00020 0.00027 -0.00020 0.00006 0.00018 -0.00015 -0.00037 0.00001 -0.00040 -0.00062 -0.00023 -0.00013 -0.00013 0.00011 -0.00017 -0.00017 0.00007 -0.00013 -0.00037 -0.00030 -0.00054 0.00034 0.00025 0.00016 0.00007 -0.00024 -0.00012 -0.00001 0.00011 0.00025 0.00020 0.00003 -0.00003 -0.00011 -0.00021 0.00019 0.00010 -0.00009 -0.00019 -0.00095 -0.00087 0.00012 0.00038 0.00010 0.00036 0.00104 0.00094 0.00087 0.00018 0.00019 0.00014 0.00015 0.00031 0.00032 1.84721 1.84209 3.27181 3.46618 1.97541 2.77410 1.82678 1.82429 1.82583 1.82587 3.34153 1.91589 1.93056 2.98784 2.93549 1.82660 3.37484 1.85513 1.86000 1.85527 3.28726 3.40900 1.82456 1.87091 1.87172 1.82369 3.29664 1.82552 1.86501 1.84941 1.88762 1.72299 1.82763 1.93031 1.93696 1.89330 1.89509 1.87203 1.96095 2.03633 1.66655 1.83873 1.95024 2.01328 1.87168 1.92086 1.85450 1.83808 1.93612 1.70455 2.87353 2.01801 1.87981 1.86826 1.75257 2.15443 1.67053 1.86476 1.86037 2.11512 1.92136 1.83202 1.84421 3.15864 3.14153 3.07486 3.09646 3.02663 2.97091 3.00676 3.07190 3.12830 3.20550 3.16022 3.20235 3.13770 3.13620 2.99314 3.29588 3.29959 3.15629 -2.27181 1.89783 -0.24385 -0.43928 -2.55283 1.58868 -2.47008 1.54729 -0.77761 -0.57315 -2.83897 1.11932 0.24604 2.26530 2.26416 -1.99976 1.13060 -3.13815 -0.90017 1.11427 1.60033 -2.58484 -2.66468 -0.56666 -2.65728 1.65239 1.59722 -0.37630 -0.54521 -2.58944 1.47529 -0.56894 -2.67823 1.56072 -2.33818 -0.34428 3.04670 -1.03051 1.15671 -2.92050 0.89831 2.96341 -0.98785 1.11953 -0.88359 -0.65800 -2.66112 -2.78476 1.49531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001015 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.622853e-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 0.9775 0.9748 1.7314 1.8343 1.0454 1.468 0.9667 0.9654 0.9662 0.9662 1.7682 1.0138 1.0216 1.5811 1.5535 0.9666 1.7858 0.9817 0.9843 0.9817 1.7395 1.8042 0.9655 0.99 0.9904 0.965 1.7445 0.966 0.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 105.9634 108.1448 98.7332 104.7157 110.6117 110.9793 108.4747 108.5706 107.2569 112.3453 116.6708 95.4747 105.3505 111.7383 115.3775 107.2568 110.0484 106.2543 105.3124 110.9255 97.6692 164.6496 115.6123 107.709 107.0424 100.4166 123.4385 95.7034 106.8464 106.5841 121.198 110.0875 104.9682 105.6608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 2 1 6 1 4 5 25 9 1 2 1 6 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9969 176.1823 177.4075 173.409 170.2161 172.2684 176.0193 179.238 183.6588 181.0701 183.4769 179.7822 179.7021 171.4786 188.8518 189.0491 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 -130.1566 108.7588 -13.9725 -25.1462 -146.2308 91.0379 -141.5176 88.6605 -44.5603 -32.8293 -162.6512 64.128 14.1042 129.8136 129.7439 -114.5468 64.7594 -179.8168 -51.585 63.8389 91.7056 -148.0935 -152.6743 -32.4734 -152.2655 94.6633 91.5126 -21.5586 -31.2319 -148.3523 84.5167 -32.6037 -153.4459 89.4337 -133.9134 -19.6764 174.5556 -59.0658 66.2686 -167.3528 51.4098 169.737 -56.65 64.1345 -50.6366 -37.7084 -152.4795 -159.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247594581 PCM SMD-Coulomb. 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3.522700 4.480612 9.075523 0.000000 6.829899 6.150332 6.635737 3.615275 5.085211 9.020492 0.966182 0.000000 3.802387 3.678008 3.202885 1.045355 4.491727 4.975878 4.306342 4.208521 0.000000 3.261356 3.353876 2.496492 1.671031 4.698530 4.212312 5.170235 5.159650 1.013848 0.000000 7.143545 6.357913 6.976548 4.146934 5.157988 9.824727 0.966203 1.530141 4.969226 5.791872 0.000000 3.769216 3.669164 3.355966 1.678278 4.290804 4.765445 4.439001 4.271798 1.021588 1.638916 5.233228 0.000000 2.810408 1.834313 3.244616 3.412966 0.966683 6.777148 4.512090 5.154889 4.143870 4.225738 5.102823 4.148533 0.000000 3.363555 2.427074 3.836600 4.184070 1.537360 7.496809 4.953938 5.705657 4.979658 5.012671 5.412619 5.071230 0.966588 0.000000 4.074573 3.400649 3.793449 1.467953 3.255468 6.921103 2.752386 3.216689 2.513202 2.987336 3.229264 3.007704 2.763313 3.316259 0.000000 3.489732 2.679357 3.424379 1.993385 2.324311 6.814485 3.176996 3.760972 2.959433 3.283481 3.721101 3.250020 1.785830 2.367082 0.981681 0.000000 3.900940 4.659671 3.449278 4.916468 6.498168 0.965368 8.213382 8.115405 4.107355 3.424695 8.974104 3.847137 6.240915 7.027415 6.172937 6.126806 0.000000 3.373699 4.095900 3.137231 4.714585 5.792132 1.548004 7.841101 7.786412 4.007338 3.437773 8.651876 3.572608 5.637490 6.442770 5.883227 5.714967 0.981742 0.000000 2.844304 3.332725 1.903499 3.084807 5.311223 3.224668 6.597217 6.678969 2.592475 1.581081 7.180676 3.015792 4.723010 5.385320 4.128779 4.213394 2.714176 2.938634 0.000000 3.613428 4.090873 2.647806 3.621105 6.091363 3.616061 7.087923 7.163018 3.157999 2.179867 7.579301 3.752320 5.421398 5.999650 4.590827 4.785892 3.243817 3.675530 0.965511 0.000000 3.095683 3.748425 2.306099 3.709764 5.744635 2.271014 7.202314 7.206852 3.030246 2.105295 7.856529 3.181436 5.274240 5.993805 4.880585 4.919097 1.739548 2.108475 0.990031 1.572474 0.000000 2.709433 3.169238 2.952140 4.396263 4.376324 3.251347 7.008288 7.059320 3.989525 3.703531 7.880650 3.331852 4.447128 5.269797 5.282652 4.886226 2.763121 1.804154 3.659249 4.586964 3.220850 0.000000 1.731411 2.237719 2.111975 4.031646 3.754793 3.467603 6.724702 6.897440 3.798374 3.412356 7.545142 3.335202 3.687317 4.451256 4.751443 4.262575 3.047170 2.209553 3.238564 4.165726 3.014898 0.990449 0.000000 3.223484 3.648011 3.669149 5.238502 4.612600 3.769747 7.597763 7.675089 4.898357 4.653630 8.491569 4.189404 4.820421 5.578825 6.009219 5.514789 3.450183 2.470853 4.565735 5.479715 4.103123 0.965046 1.570451 0.000000 4.159009 4.108563 4.041770 3.066743 4.399017 4.814644 5.067418 4.835620 2.574465 3.016262 5.977950 1.553512 4.568034 5.534545 4.137800 4.137187 3.917913 3.379008 4.052112 4.903426 3.905973 2.722133 3.108321 3.363485 0.000000 4.926191 4.982260 4.732330 3.729955 5.360411 4.799288 5.677626 5.305467 3.053505 3.468732 6.569931 2.092236 5.529606 6.496180 4.917631 5.020873 3.887304 3.470444 4.445923 5.226043 4.150017 3.168132 3.741033 3.764237 0.966018 0.000000 3.539337 3.640146 3.538655 3.452155 4.234030 4.149941 5.742340 5.628199 2.971484 3.114086 6.651582 2.044353 4.394706 5.343319 4.479474 4.305268 3.337073 2.631340 3.790221 4.709310 3.518817 1.744534 2.238468 2.391416 0.986910 1.556243 0.000000 4.886725 4.159080 4.678791 2.028370 3.494178 7.653695 1.768243 2.294134 3.000779 3.688749 2.298610 3.343518 3.226007 3.746929 0.984261 1.572694 6.852410 6.523830 4.982719 5.460923 5.672814 5.813757 5.381762 6.491798 4.302395 5.041330 4.796300 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:-1.1415,2.0431,-.252;-.1899,2.1686,-.0673;-1.1911,1.3797,-.9645;1.2328,-.757,-.8332;1.7084,2.3435,1.3517;-4.4845,-.5046,-.5004;4.5364,-.9896,.3675;4.3613,-1.9211,.5552;.404,-1.3914,-.7755;-.3678,-.9574,-1.2693;5.3231,-.9959,-.1933;.1272,-1.4767,.2042;1.5683,2.4087,.3974;1.976,3.245,.1355;2.3927,.1362,-.9413;2.1701,.9622,-.4597;-3.6503,-.9438,-.2928;-3.2858,-.4571,.4779;-1.6032,-.2148,-1.9191;-1.7458,-.3854,-2.8586;-2.4184,-.5132,-1.443;-2.2114,.4179,1.6334;-1.8204,1.101,1.0322;-2.5368,.8846,2.4129;-.3243,-1.5431,1.6892;-.7583,-2.3877,1.8665;-1.03,-.8583,1.7719;3.1651,-.2557,-.4736; 0.9862472 0.4393507 0.4056557 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.90D-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= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. 1 9.55004110e-01 4.87251284e-01 3.29714515e-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 -0.000247764 -0.002503010 -0.000622418 0.002636005 0.001960746 -0.001250841 -0.001202070 0.001670142 0.004352135 -0.002793345 -0.000339415 0.000811099 -0.001362204 0.001169608 -0.002715721 -0.001205101 -0.003000701 0.001137625 -0.000298413 -0.001468532 -0.001404569 -0.003325617 0.002394921 0.000719780 -0.000303271 0.000243689 -0.000057634 0.000437387 0.001471438 -0.000581762 0.003910695 0.000864502 0.000365600 0.001436417 0.000427787 0.002074290 -0.001172544 -0.000571425 0.002044966 0.002831932 -0.001297426 -0.000075366 0.002346545 0.000299030 0.000763433 0.000380210 -0.001366109 -0.001263384 -0.001449874 0.001503460 0.001378181 0.000797205 0.000739368 -0.003370320 0.001489059 -0.001877392 -0.001432214 0.000546036 -0.000203548 0.002277277 -0.000080093 -0.000349643 0.000220676 -0.000838233 0.000693351 0.000963878 0.000392846 -0.000464380 -0.000156558 -0.001065266 -0.000993683 -0.002125454 0.000607008 0.001147819 -0.001356396 -0.002297152 0.001807186 -0.000431620 -0.000566769 -0.001921156 -0.000375585 0.000396372 -0.000036628 0.000110900 0.004352135 0.001557163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766815175157 -688.766815501606 -0.000000326449 -688.766815502489 -0.000000000883 -688.766815505055 -0.000000002566 -688.766815505145 -0.000000000090 -688.766815505 5 6.863487918470e+02 -2.809771107424e+03 8.371610509406e+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) PT14308.100S Tue Aug 1 12:24:13 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 -0.682703 0.394718 0.320557 0.538305 0.312622 0.321532 -0.637486 0.324710 -0.715746 0.498760 0.327132 0.485075 -0.622291 0.336033 -0.846584 0.431843 -0.719205 0.402075 -0.775836 0.359642 0.443824 -0.754869 0.403197 0.349148 -0.728879 0.328026 0.439998 0.466405 1.00000 -19.17197 -19.14952 -19.14130 -19.14072 -19.13688 -19.13352 -19.12912 -19.12896 -19.12051 -1.07700 -1.03884 -1.03322 -1.02990 -1.02894 -1.01720 -1.01295 -1.01077 -1.00160 -0.57366 -0.57228 -0.55571 -0.55030 -0.54726 -0.54358 -0.54212 -0.53889 -0.53440 -0.52881 -0.44746 -0.44287 -0.43268 -0.41697 -0.40786 -0.40125 -0.39440 -0.39097 -0.37817 -0.34572 -0.34166 -0.33865 -0.33675 -0.33354 -0.33257 -0.32807 -0.32293 0.00026 0.02462 0.03643 0.04707 0.05931 0.07253 0.09147 0.09611 0.09880 0.10748 0.11682 0.12331 0.12752 0.13407 0.14151 0.14817 0.15048 0.15159 0.15210 0.16978 0.17169 0.18047 0.18796 0.19061 0.19309 0.19710 0.21218 0.21498 0.22369 0.22827 0.23228 0.23782 0.24254 0.25238 0.25358 0.26399 0.26811 0.27115 0.27508 0.28087 0.28248 0.28749 0.29839 0.30928 0.31306 0.32560 0.33608 0.35581 0.36506 0.37601 0.39495 0.41990 0.44468 0.45621 0.47928 0.48613 0.49974 0.50507 0.51155 0.52745 0.53004 0.54462 0.55426 0.56827 0.57326 0.58051 0.59808 0.60298 0.62088 0.64120 0.64750 0.65786 0.67523 0.69308 0.89487 0.91759 0.92257 0.94520 0.95504 0.96346 0.97351 0.98813 0.99435 1.01110 1.01910 1.02497 1.02933 1.03800 1.04946 1.05296 1.06132 1.06735 1.07361 1.08138 1.08605 1.09523 1.09895 1.11286 1.11506 1.12703 1.15114 1.18822 1.20840 1.23819 1.24350 1.25916 1.26839 1.27129 1.28077 1.28973 1.29825 1.31863 1.32644 1.33655 1.35319 1.36204 1.37007 1.38822 1.40194 1.40859 1.41597 1.43277 1.45032 1.47178 1.47731 1.52793 1.53934 1.55017 1.56732 1.58075 1.59990 1.61415 1.61869 1.62044 1.63475 1.64782 1.68473 1.69935 1.71717 1.72833 1.75182 1.76921 1.78294 1.79277 1.83214 1.88713 1.90146 1.96943 1.97223 2.01011 2.02269 2.04293 2.05482 2.08427 2.09777 2.12378 2.20993 2.22412 2.24166 2.26957 2.28454 2.30355 2.34266 2.35307 2.38715 2.40858 2.44010 2.54583 2.55664 2.55867 2.56322 2.56698 2.60616 2.61513 2.64341 2.67976 2.69670 2.72313 2.73047 2.74892 2.76649 2.77378 2.79121 2.83962 2.87245 2.88093 3.06793 3.07535 3.08588 3.09403 3.10551 3.11065 3.11980 3.12845 3.14310 3.14458 3.15194 3.16386 3.17314 3.17948 3.19122 3.23699 3.27154 3.28071 3.28868 3.29449 3.30075 3.30681 3.31764 3.32276 3.33564 3.34755 3.51957 3.65639 3.67354 3.68057 3.69507 3.70800 3.71810 3.73167 3.75720 3.86151 3.86869 3.88420 3.89437 3.90348 3.91256 3.92718 3.93382 3.94268 3.94902 4.96290 4.96698 4.98583 4.99481 5.01243 5.01832 5.03418 5.03517 5.13875 5.36322 5.36726 5.38533 5.39189 5.39547 5.43770 5.46940 5.48976 5.59048 5.59799 5.63046 5.64853 5.66149 5.67386 5.70251 5.73437 5.75028 5.79456 49.84847 49.86162 49.87130 49.87715 49.89786 49.92277 49.92493 49.93274 49.96792 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 -0.717227 0.405172 0.340564 0.546158 0.318707 0.327313 -0.644963 0.325169 -0.692892 0.490476 0.328502 0.492545 -0.641662 0.336465 -0.847666 0.438647 -0.724062 0.397448 -0.752664 0.364048 0.422066 -0.738476 0.389058 0.354278 -0.720755 0.325549 0.424477 0.453727 1.00000 7.85181322e-01 1.72383834e-01 5.28956071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9957 0.4382 1.3445 2.4459 -10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6029 21.9302 -9.6432 -12.2870 -1.2706 -0.2291 5.6029 81.7397 13.3152 -8.0914 74.3682 -24.3131 -14.0670 -46.9955 4.6900 31.7885 0.4905 -900.7602 -541.6075 -369.5249 -319.4709 -83.6246 91.0521 -13.9575 17.7218 49.4037 -334.2438 -376.4850 -163.6192 41.9847 -1.2176 14.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7668155 5.842E-9 1.019E-5 2.6497436,3.1794158,-5.8291594,13.0835839,-4.6253324,0.7004428 C01 [X(H19O9)] 0.4956722 0.4819082 -0.6693982 0.000005683 -0.000007741 -0.000020742 0.000016438 0.000003170 0.000006783 -0.000006851 0.000008022 0.000018226 -0.000017159 -0.000006182 0.000003121 0.000010173 -0.000001056 0.000004336 -0.000003717 -0.000000457 -0.000004993 0.000006784 -0.000000905 -0.000007180 -0.000006134 -0.000001060 -0.000000084 0.000007065 -0.000026996 -0.000000249 -0.000003742 0.000027835 -0.000002601 -0.000002987 0.000004960 -0.000000803 -0.000011445 0.000003432 -0.000016191 -0.000013877 -0.000013388 0.000000928 0.000007281 0.000003277 0.000012086 0.000010262 0.000023823 0.000000686 -0.000015963 0.000000251 0.000010228 0.000000331 0.000006522 0.000012621 0.000013686 -0.000010945 -0.000026562 -0.000013065 -0.000007980 0.000012390 -0.000002725 0.000006939 -0.000002813 -0.000002421 0.000011445 -0.000001519 -0.000003850 -0.000007414 0.000009861 0.000007354 -0.000009543 0.000015582 0.000006808 0.000002195 -0.000004013 -0.000012610 -0.000012380 -0.000011815 0.000011380 0.000002874 -0.000004411 0.000009496 0.000002068 -0.000004239 0.000003807 -0.000000769 0.000001367 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:.4785,-2.287,-.2996;1.184,-1.7139,-.6591;.2884,-1.9492,.5948;.7374,1.2447,.8299;2.1909,-.3508,-2.3252;-3.3903,-2.7044,1.3088;2.5992,3.8084,-.7097;1.8534,4.3988,-.5399;-.2638,1.1619,1.1189;-.4005,.2532,1.5473;3.3585,4.2503,-.3074;-.8479,1.193,.2813;2.4506,-.6416,-1.4406;3.3343,-1.019,-1.5445;2.1509,1.3523,.4489;2.3177,.6782,-.245;-3.1143,-1.7952,1.1382;-2.8198,-1.785,.2017;-.6384,-1.214,2.0861;-.5258,-1.3326,3.0377;-1.5711,-1.4665,1.8705;-1.907,-1.5228,-1.3323;-1.0119,-1.8532,-1.0667;-2.1299,-1.9573,-2.1646;-1.7189,1.173,-1.0049;-2.5982,1.5255,-.8156;-1.8532,.2164,-1.2069;2.322,2.2266,.0304; Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization basicity/ CONF148 water 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:.4785,-2.287,-.2996;1.184,-1.7139,-.6591;.2884,-1.9492,.5948;.7374,1.2447,.8299;2.1909,-.3508,-2.3252;-3.3903,-2.7044,1.3088;2.5992,3.8084,-.7097;1.8534,4.3988,-.5399;-.2638,1.1619,1.1189;-.4005,.2532,1.5473;3.3585,4.2503,-.3074;-.8479,1.193,.2813;2.4506,-.6416,-1.4406;3.3343,-1.019,-1.5445;2.1509,1.3523,.4489;2.3177,.6782,-.245;-3.1143,-1.7952,1.1382;-2.8198,-1.785,.2017;-.6384,-1.214,2.0861;-.5258,-1.3326,3.0377;-1.5711,-1.4665,1.8705;-1.907,-1.5228,-1.3323;-1.0119,-1.8532,-1.0667;-2.1299,-1.9573,-2.1646;-1.7189,1.173,-1.0049;-2.5982,1.5255,-.8156;-1.8532,.2164,-1.2069;2.322,2.2266,.0304; Optimization basicity/ CONF148 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/water/CONF148/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 0.9775 0.9748 1.7314 1.8343 1.0454 1.468 0.9667 0.9654 0.9662 0.9662 1.7682 1.0138 1.0216 1.5811 1.5535 0.9666 1.7858 0.9817 0.9843 0.9817 1.7395 1.8042 0.9655 0.99 0.9904 0.965 1.7445 0.966 0.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 105.9634 108.1448 98.7332 104.7157 110.6117 110.9793 108.4747 108.5706 107.2569 112.3453 116.6708 95.4747 105.3505 111.7383 115.3775 107.2568 110.0484 106.2543 105.3124 110.9255 97.6692 164.6496 115.6123 107.709 107.0424 100.4166 123.4385 95.7034 106.8464 106.5841 121.198 110.0875 104.9682 105.6608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 1 2 1 6 1 4 5 25 9 1 2 1 6 1 4 5 25 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9969 176.1823 177.4075 173.409 170.2161 172.2684 176.0193 179.238 183.6588 181.0701 183.4769 179.7822 179.7021 171.4786 188.8518 189.0491 180.8316 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 -130.1566 108.7588 -13.9725 -25.1462 -146.2308 91.0379 -141.5176 88.6605 -44.5603 -32.8293 -162.6512 64.128 14.1042 129.8136 129.7439 -114.5468 64.7594 -179.8168 -51.585 63.8389 91.7056 -148.0935 -152.6743 -32.4734 -152.2655 94.6633 91.5126 -21.5586 -31.2319 -148.3523 84.5167 -32.6037 -153.4459 89.4337 -133.9134 -19.6764 174.5556 -59.0658 66.2686 -167.3528 51.4098 169.737 -56.65 64.1345 -50.6366 -37.7084 -152.4795 -159.5726 85.6562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00036 0.00078 0.00091 0.00153 0.00169 0.00179 0.00269 0.00284 0.00319 0.00344 0.00428 0.00513 0.00553 0.00569 0.00599 0.00674 0.00807 0.00845 0.00896 0.00977 0.01057 0.01088 0.01139 0.01237 0.01261 0.01310 0.01394 0.01409 0.01447 0.01525 0.01573 0.01670 0.01727 0.01800 0.01881 0.01969 0.02064 0.02162 0.02257 0.02331 0.02426 0.02705 0.02892 0.03248 0.03359 0.03617 0.04132 0.04974 0.05253 0.05892 0.06151 0.06202 0.06347 0.06581 0.06771 0.07317 0.08344 0.14033 0.31874 0.34411 0.36807 0.42669 0.43350 0.43750 0.45763 0.46000 0.46361 0.47205 0.47666 0.52161 0.52330 0.52382 0.52419 0.52590 0.52628 0.52646 0.52741 Angle between quadratic step and forces= 69.45 degrees. 1 2 0.00133793 0.00000088 0.00000086 0.00000018 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 1.84719 1.84203 3.27189 3.46635 1.97544 2.77403 1.82677 1.82428 1.82582 1.82586 3.34149 1.91590 1.93052 2.98781 2.93571 1.82659 3.37473 1.85511 1.85998 1.85522 3.28727 3.40936 1.82455 1.87089 1.87168 1.82367 3.29669 1.82551 1.86499 1.84941 1.88748 1.72322 1.82763 1.93054 1.93695 1.89324 1.89491 1.87199 1.96080 2.03629 1.66635 1.83871 1.95020 2.01372 1.87199 1.92071 1.85449 1.83805 1.93602 1.70465 2.87368 2.01781 1.87988 1.86824 1.75260 2.15441 1.67034 1.86482 1.86024 2.11530 1.92139 1.83204 1.84413 3.15880 3.14154 3.07496 3.09634 3.02656 2.97083 3.00665 3.07212 3.12829 3.20545 3.16027 3.20228 3.13779 3.13639 2.99287 3.29609 3.29953 3.15611 -2.27166 1.89820 -0.24387 -0.43888 -2.55221 1.58891 -2.46995 1.54742 -0.77772 -0.57298 -2.83880 1.11924 0.24616 2.26567 2.26446 -1.99922 1.13026 -3.13839 -0.90033 1.11420 1.60056 -2.58472 -2.66467 -0.56677 -2.65753 1.65219 1.59720 -0.37627 -0.54510 -2.58924 1.47510 -0.56904 -2.67814 1.56091 -2.33723 -0.34342 3.04657 -1.03089 1.15661 -2.92086 0.89727 2.96247 -0.98873 1.11936 -0.88378 -0.65814 -2.66127 -2.78507 1.49498 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -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 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 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-0.00020 -0.00148 -0.00035 -0.00026 0.00013 -0.00014 -0.00037 -0.00012 0.00013 0.00016 -0.00019 -0.00009 0.00003 -0.00010 0.00015 -0.00015 -0.00005 0.00004 -0.00029 0.00001 -0.00040 -0.00002 0.00024 0.00064 -0.00037 0.00114 -0.00002 -0.00102 0.00048 0.00019 -0.00091 0.00124 -0.00004 -0.00114 0.00101 0.00045 -0.00043 -0.00009 -0.00097 0.00133 0.00107 0.00113 0.00086 -0.00097 -0.00106 -0.00081 -0.00090 0.00125 0.00136 0.00095 0.00107 -0.00127 -0.00165 0.00025 -0.00014 -0.00101 -0.00139 -0.00327 -0.00270 0.00081 0.00074 0.00068 0.00061 0.00272 0.00330 0.00269 -0.00070 -0.00025 -0.00110 -0.00066 0.00013 0.00057 0.00004 0.00004 -0.00044 -0.00075 -0.00023 0.00066 -0.00000 -0.00000 0.00001 0.00000 0.00030 -0.00010 0.00016 0.00033 -0.00059 0.00001 0.00052 -0.00002 -0.00003 0.00008 -0.00015 -0.00108 -0.00001 -0.00001 0.00006 0.00000 -0.00016 -0.00001 0.00002 -0.00001 -0.00018 -0.00047 -0.00003 -0.00103 0.00029 0.00011 0.00002 0.00022 0.00114 0.00007 0.00042 -0.00001 -0.00004 -0.00153 -0.00105 0.00068 0.00001 0.00004 0.00053 -0.00002 -0.00034 0.00001 -0.00024 0.00004 0.00017 0.00072 0.00094 0.00001 -0.00020 -0.00148 -0.00035 -0.00026 0.00013 -0.00014 -0.00037 -0.00012 0.00013 0.00016 -0.00019 -0.00009 0.00003 -0.00010 0.00015 -0.00015 -0.00005 0.00004 -0.00029 0.00001 -0.00040 -0.00002 0.00024 0.00064 -0.00037 0.00114 -0.00002 -0.00102 0.00048 0.00019 -0.00091 0.00124 -0.00004 -0.00114 0.00101 0.00045 -0.00043 -0.00009 -0.00097 0.00133 0.00107 0.00113 0.00086 -0.00097 -0.00106 -0.00081 -0.00090 0.00125 0.00136 0.00095 0.00107 -0.00127 -0.00165 0.00025 -0.00014 -0.00101 -0.00139 -0.00327 -0.00270 0.00081 0.00074 0.00068 0.00061 0.00272 0.00329 0.00269 -0.00070 -0.00025 -0.00110 -0.00066 0.00013 0.00057 1.84723 1.84206 3.27145 3.46560 1.97520 2.77469 1.82677 1.82428 1.82583 1.82586 3.34180 1.91580 1.93068 2.98814 2.93512 1.82659 3.37525 1.85509 1.85996 1.85530 3.28712 3.40827 1.82454 1.87088 1.87173 1.82368 3.29653 1.82550 1.86501 1.84940 1.88731 1.72275 1.82760 1.92950 1.93724 1.89335 1.89493 1.87221 1.96194 2.03636 1.66677 1.83870 1.95016 2.01219 1.87094 1.92139 1.85450 1.83809 1.93655 1.70463 2.87334 2.01783 1.87964 1.86828 1.75278 2.15513 1.67128 1.86484 1.86004 2.11383 1.92104 1.83178 1.84426 3.15866 3.14116 3.07484 3.09648 3.02672 2.97064 3.00656 3.07214 3.12819 3.20560 3.16012 3.20222 3.13783 3.13610 2.99288 3.29569 3.29951 3.15635 -2.27102 1.89783 -0.24273 -0.43890 -2.55323 1.58939 -2.46976 1.54651 -0.77649 -0.57302 -2.83994 1.12025 0.24662 2.26525 2.26437 -2.00019 1.13160 -3.13733 -0.89920 1.11506 1.59959 -2.58578 -2.66548 -0.56766 -2.65629 1.65355 1.59815 -0.37520 -0.54637 -2.59089 1.47534 -0.56918 -2.67915 1.55952 -2.34050 -0.34612 3.04738 -1.03016 1.15728 -2.92025 0.89999 2.96576 -0.98604 1.11866 -0.88403 -0.65924 -2.66193 -2.78494 1.49555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.003961 0.001338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009704e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 597.5064719246 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) -0.0244170180 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977490 0.000000 0.974759 1.558760 0.000000 3.716935 3.342125 3.233818 0.000000 3.283914 2.376442 3.834096 3.822683 0.000000 4.210500 5.077178 3.822664 5.732567 7.063580 0.000000 6.466817 5.700972 6.339652 3.522700 4.480612 9.075523 0.000000 6.829899 6.150332 6.635737 3.615275 5.085211 9.020492 0.966182 0.000000 3.802387 3.678008 3.202885 1.045355 4.491727 4.975878 4.306342 4.208521 0.000000 3.261356 3.353876 2.496492 1.671031 4.698530 4.212312 5.170235 5.159650 1.013848 0.000000 7.143545 6.357913 6.976548 4.146934 5.157988 9.824727 0.966203 1.530141 4.969226 5.791872 0.000000 3.769216 3.669164 3.355966 1.678278 4.290804 4.765445 4.439001 4.271798 1.021588 1.638916 5.233228 0.000000 2.810408 1.834313 3.244616 3.412966 0.966683 6.777148 4.512090 5.154889 4.143870 4.225738 5.102823 4.148533 0.000000 3.363555 2.427074 3.836600 4.184070 1.537360 7.496809 4.953938 5.705657 4.979658 5.012671 5.412619 5.071230 0.966588 0.000000 4.074573 3.400649 3.793449 1.467953 3.255468 6.921103 2.752386 3.216689 2.513202 2.987336 3.229264 3.007704 2.763313 3.316259 0.000000 3.489732 2.679357 3.424379 1.993385 2.324311 6.814485 3.176996 3.760972 2.959433 3.283481 3.721101 3.250020 1.785830 2.367082 0.981681 0.000000 3.900940 4.659671 3.449278 4.916468 6.498168 0.965368 8.213382 8.115405 4.107355 3.424695 8.974104 3.847137 6.240915 7.027415 6.172937 6.126806 0.000000 3.373699 4.095900 3.137231 4.714585 5.792132 1.548004 7.841101 7.786412 4.007338 3.437773 8.651876 3.572608 5.637490 6.442770 5.883227 5.714967 0.981742 0.000000 2.844304 3.332725 1.903499 3.084807 5.311223 3.224668 6.597217 6.678969 2.592475 1.581081 7.180676 3.015792 4.723010 5.385320 4.128779 4.213394 2.714176 2.938634 0.000000 3.613428 4.090873 2.647806 3.621105 6.091363 3.616061 7.087923 7.163018 3.157999 2.179867 7.579301 3.752320 5.421398 5.999650 4.590827 4.785892 3.243817 3.675530 0.965511 0.000000 3.095683 3.748425 2.306099 3.709764 5.744635 2.271014 7.202314 7.206852 3.030246 2.105295 7.856529 3.181436 5.274240 5.993805 4.880585 4.919097 1.739548 2.108475 0.990031 1.572474 0.000000 2.709433 3.169238 2.952140 4.396263 4.376324 3.251347 7.008288 7.059320 3.989525 3.703531 7.880650 3.331852 4.447128 5.269797 5.282652 4.886226 2.763121 1.804154 3.659249 4.586964 3.220850 0.000000 1.731411 2.237719 2.111975 4.031646 3.754793 3.467603 6.724702 6.897440 3.798374 3.412356 7.545142 3.335202 3.687317 4.451256 4.751443 4.262575 3.047170 2.209553 3.238564 4.165726 3.014898 0.990449 0.000000 3.223484 3.648011 3.669149 5.238502 4.612600 3.769747 7.597763 7.675089 4.898357 4.653630 8.491569 4.189404 4.820421 5.578825 6.009219 5.514789 3.450183 2.470853 4.565735 5.479715 4.103123 0.965046 1.570451 0.000000 4.159009 4.108563 4.041770 3.066743 4.399017 4.814644 5.067418 4.835620 2.574465 3.016262 5.977950 1.553512 4.568034 5.534545 4.137800 4.137187 3.917913 3.379008 4.052112 4.903426 3.905973 2.722133 3.108321 3.363485 0.000000 4.926191 4.982260 4.732330 3.729955 5.360411 4.799288 5.677626 5.305467 3.053505 3.468732 6.569931 2.092236 5.529606 6.496180 4.917631 5.020873 3.887304 3.470444 4.445923 5.226043 4.150017 3.168132 3.741033 3.764237 0.966018 0.000000 3.539337 3.640146 3.538655 3.452155 4.234030 4.149941 5.742340 5.628199 2.971484 3.114086 6.651582 2.044353 4.394706 5.343319 4.479474 4.305268 3.337073 2.631340 3.790221 4.709310 3.518817 1.744534 2.238468 2.391416 0.986910 1.556243 0.000000 4.886725 4.159080 4.678791 2.028370 3.494178 7.653695 1.768243 2.294134 3.000779 3.688749 2.298610 3.343518 3.226007 3.746929 0.984261 1.572694 6.852410 6.523830 4.982719 5.460923 5.672814 5.813757 5.381762 6.491798 4.302395 5.041330 4.796300 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:-1.1415,2.0431,-.252;-.1899,2.1686,-.0673;-1.1911,1.3797,-.9645;1.2328,-.757,-.8332;1.7084,2.3435,1.3517;-4.4845,-.5046,-.5004;4.5364,-.9896,.3675;4.3613,-1.9211,.5552;.404,-1.3914,-.7755;-.3678,-.9574,-1.2693;5.3231,-.9959,-.1933;.1272,-1.4767,.2042;1.5683,2.4087,.3974;1.976,3.245,.1355;2.3927,.1362,-.9413;2.1701,.9622,-.4597;-3.6503,-.9438,-.2928;-3.2858,-.4571,.4779;-1.6032,-.2148,-1.9191;-1.7458,-.3854,-2.8586;-2.4184,-.5132,-1.443;-2.2114,.4179,1.6334;-1.8204,1.101,1.0322;-2.5368,.8846,2.4129;-.3243,-1.5431,1.6892;-.7583,-2.3877,1.8665;-1.03,-.8583,1.7719;3.1651,-.2557,-.4736; 0.9862472 0.4393507 0.4056557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766815505162 -688.766815505 1 6.863487714655e+02 -2.809771105930e+03 8.371610698284e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.66D+01 1.03D+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= 1.29D+00 1.40D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.10D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.38D-05 4.08D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.02D-08 1.68D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.38D-11 5.42D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.21D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.03D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.557 1.482 92.392 0.011 -1.177 94.608 90.947 1.493 86.848 -0.340 -0.738 88.877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4620.700S Tue Aug 1 12:33:55 2023 -19.17197 -19.14952 -19.14130 -19.14072 -19.13688 -19.13352 -19.12912 -19.12896 -19.12051 -1.07700 -1.03884 -1.03322 -1.02990 -1.02894 -1.01720 -1.01295 -1.01077 -1.00160 -0.57366 -0.57228 -0.55571 -0.55030 -0.54726 -0.54358 -0.54212 -0.53889 -0.53440 -0.52881 -0.44746 -0.44287 -0.43268 -0.41697 -0.40786 -0.40125 -0.39440 -0.39096 -0.37817 -0.34572 -0.34166 -0.33865 -0.33675 -0.33354 -0.33257 -0.32807 -0.32293 0.00026 0.02462 0.03643 0.04707 0.05931 0.07253 0.09147 0.09611 0.09880 0.10748 0.11682 0.12331 0.12752 0.13407 0.14151 0.14817 0.15048 0.15159 0.15210 0.16978 0.17169 0.18047 0.18796 0.19061 0.19309 0.19710 0.21218 0.21498 0.22369 0.22827 0.23228 0.23782 0.24254 0.25238 0.25358 0.26399 0.26811 0.27115 0.27508 0.28087 0.28248 0.28749 0.29839 0.30928 0.31306 0.32560 0.33608 0.35581 0.36506 0.37601 0.39495 0.41990 0.44468 0.45621 0.47928 0.48613 0.49974 0.50507 0.51155 0.52745 0.53004 0.54462 0.55426 0.56827 0.57326 0.58051 0.59808 0.60298 0.62088 0.64120 0.64750 0.65786 0.67523 0.69308 0.89487 0.91759 0.92257 0.94520 0.95504 0.96346 0.97351 0.98813 0.99435 1.01110 1.01910 1.02497 1.02933 1.03800 1.04946 1.05296 1.06132 1.06735 1.07361 1.08138 1.08605 1.09523 1.09895 1.11286 1.11506 1.12703 1.15114 1.18822 1.20840 1.23819 1.24350 1.25916 1.26839 1.27129 1.28077 1.28973 1.29825 1.31863 1.32644 1.33655 1.35319 1.36204 1.37007 1.38822 1.40194 1.40859 1.41597 1.43277 1.45032 1.47178 1.47731 1.52793 1.53934 1.55017 1.56732 1.58075 1.59990 1.61415 1.61869 1.62044 1.63475 1.64782 1.68473 1.69935 1.71717 1.72833 1.75182 1.76921 1.78294 1.79277 1.83214 1.88713 1.90146 1.96944 1.97223 2.01011 2.02269 2.04293 2.05482 2.08427 2.09777 2.12378 2.20993 2.22412 2.24166 2.26957 2.28454 2.30355 2.34266 2.35307 2.38715 2.40858 2.44010 2.54583 2.55664 2.55867 2.56322 2.56698 2.60616 2.61513 2.64341 2.67976 2.69670 2.72313 2.73047 2.74892 2.76649 2.77378 2.79121 2.83962 2.87245 2.88093 3.06793 3.07535 3.08588 3.09403 3.10551 3.11065 3.11980 3.12845 3.14310 3.14458 3.15194 3.16386 3.17314 3.17948 3.19122 3.23699 3.27154 3.28071 3.28868 3.29449 3.30075 3.30682 3.31764 3.32277 3.33564 3.34755 3.51957 3.65639 3.67354 3.68057 3.69507 3.70800 3.71810 3.73167 3.75720 3.86151 3.86869 3.88420 3.89437 3.90348 3.91256 3.92718 3.93382 3.94268 3.94902 4.96290 4.96698 4.98583 4.99481 5.01243 5.01832 5.03418 5.03517 5.13875 5.36322 5.36726 5.38533 5.39189 5.39548 5.43770 5.46940 5.48976 5.59048 5.59799 5.63046 5.64853 5.66149 5.67386 5.70251 5.73437 5.75028 5.79456 49.84847 49.86162 49.87130 49.87715 49.89786 49.92277 49.92493 49.93274 49.96792 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 -0.717227 0.405172 0.340564 0.546158 0.318706 0.327313 -0.644962 0.325168 -0.692892 0.490476 0.328501 0.492545 -0.641661 0.336465 -0.847667 0.438647 -0.724063 0.397448 -0.752663 0.364047 0.422066 -0.738475 0.389057 0.354278 -0.720755 0.325549 0.424477 0.453727 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 0.028509 0.008707 0.836286 0.013510 0.044707 0.000698 0.033450 0.004860 0.029271 1.00000 7.85181051e-01 1.72383966e-01 5.28956846e-01 9.85572569e+01 1.48241921e+00 9.23916012e+01 1.08248392e-02 -1.17697657e+00 9.46079741e+01 -8.3725 -5.6169 -0.0004 0.0008 0.0009 9.7286 20.4605 32.0955 37.7514 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 18.1550 32.0579 37.6260 42.5700 45.3856 57.0434 74.3200 81.9526 91.4478 106.3527 147.2744 163.4535 179.2609 192.2360 196.3857 217.1197 219.3744 224.2447 231.9059 256.1971 262.9379 270.1782 274.4655 284.5295 292.8642 294.6528 301.1267 323.4523 326.6477 337.8084 357.4097 404.0273 448.7383 482.8783 492.3731 527.5027 611.4563 641.3173 661.0579 729.1982 730.2730 760.9261 781.8902 811.1005 871.7228 916.3792 931.1977 1037.9600 1349.4095 1587.1041 1596.0831 1598.3804 1604.5588 1613.4336 1621.5904 1624.9590 1631.9623 1711.8228 1747.9010 2265.8434 2689.0366 2881.3933 3265.4731 3295.7191 3371.1634 3407.6728 3468.3579 3474.0326 3547.1778 3624.0991 3773.5934 3778.5964 3817.6215 3826.4097 3828.2982 3831.8490 3851.6372 3856.1927 4.8627 5.3022 4.7433 4.6171 5.0696 5.5440 6.2420 5.2555 6.1399 5.6609 1.0319 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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 scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF148 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 45 597.5064719246 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) -0.0244170180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977490 0.000000 0.974759 1.558760 0.000000 3.716935 3.342125 3.233818 0.000000 3.283914 2.376442 3.834096 3.822683 0.000000 4.210500 5.077178 3.822664 5.732567 7.063580 0.000000 6.466817 5.700972 6.339652 3.522700 4.480612 9.075523 0.000000 6.829899 6.150332 6.635737 3.615275 5.085211 9.020492 0.966182 0.000000 3.802387 3.678008 3.202885 1.045355 4.491727 4.975878 4.306342 4.208521 0.000000 3.261356 3.353876 2.496492 1.671031 4.698530 4.212312 5.170235 5.159650 1.013848 0.000000 7.143545 6.357913 6.976548 4.146934 5.157988 9.824727 0.966203 1.530141 4.969226 5.791872 0.000000 3.769216 3.669164 3.355966 1.678278 4.290804 4.765445 4.439001 4.271798 1.021588 1.638916 5.233228 0.000000 2.810408 1.834313 3.244616 3.412966 0.966683 6.777148 4.512090 5.154889 4.143870 4.225738 5.102823 4.148533 0.000000 3.363555 2.427074 3.836600 4.184070 1.537360 7.496809 4.953938 5.705657 4.979658 5.012671 5.412619 5.071230 0.966588 0.000000 4.074573 3.400649 3.793449 1.467953 3.255468 6.921103 2.752386 3.216689 2.513202 2.987336 3.229264 3.007704 2.763313 3.316259 0.000000 3.489732 2.679357 3.424379 1.993385 2.324311 6.814485 3.176996 3.760972 2.959433 3.283481 3.721101 3.250020 1.785830 2.367082 0.981681 0.000000 3.900940 4.659671 3.449278 4.916468 6.498168 0.965368 8.213382 8.115405 4.107355 3.424695 8.974104 3.847137 6.240915 7.027415 6.172937 6.126806 0.000000 3.373699 4.095900 3.137231 4.714585 5.792132 1.548004 7.841101 7.786412 4.007338 3.437773 8.651876 3.572608 5.637490 6.442770 5.883227 5.714967 0.981742 0.000000 2.844304 3.332725 1.903499 3.084807 5.311223 3.224668 6.597217 6.678969 2.592475 1.581081 7.180676 3.015792 4.723010 5.385320 4.128779 4.213394 2.714176 2.938634 0.000000 3.613428 4.090873 2.647806 3.621105 6.091363 3.616061 7.087923 7.163018 3.157999 2.179867 7.579301 3.752320 5.421398 5.999650 4.590827 4.785892 3.243817 3.675530 0.965511 0.000000 3.095683 3.748425 2.306099 3.709764 5.744635 2.271014 7.202314 7.206852 3.030246 2.105295 7.856529 3.181436 5.274240 5.993805 4.880585 4.919097 1.739548 2.108475 0.990031 1.572474 0.000000 2.709433 3.169238 2.952140 4.396263 4.376324 3.251347 7.008288 7.059320 3.989525 3.703531 7.880650 3.331852 4.447128 5.269797 5.282652 4.886226 2.763121 1.804154 3.659249 4.586964 3.220850 0.000000 1.731411 2.237719 2.111975 4.031646 3.754793 3.467603 6.724702 6.897440 3.798374 3.412356 7.545142 3.335202 3.687317 4.451256 4.751443 4.262575 3.047170 2.209553 3.238564 4.165726 3.014898 0.990449 0.000000 3.223484 3.648011 3.669149 5.238502 4.612600 3.769747 7.597763 7.675089 4.898357 4.653630 8.491569 4.189404 4.820421 5.578825 6.009219 5.514789 3.450183 2.470853 4.565735 5.479715 4.103123 0.965046 1.570451 0.000000 4.159009 4.108563 4.041770 3.066743 4.399017 4.814644 5.067418 4.835620 2.574465 3.016262 5.977950 1.553512 4.568034 5.534545 4.137800 4.137187 3.917913 3.379008 4.052112 4.903426 3.905973 2.722133 3.108321 3.363485 0.000000 4.926191 4.982260 4.732330 3.729955 5.360411 4.799288 5.677626 5.305467 3.053505 3.468732 6.569931 2.092236 5.529606 6.496180 4.917631 5.020873 3.887304 3.470444 4.445923 5.226043 4.150017 3.168132 3.741033 3.764237 0.966018 0.000000 3.539337 3.640146 3.538655 3.452155 4.234030 4.149941 5.742340 5.628199 2.971484 3.114086 6.651582 2.044353 4.394706 5.343319 4.479474 4.305268 3.337073 2.631340 3.790221 4.709310 3.518817 1.744534 2.238468 2.391416 0.986910 1.556243 0.000000 4.886725 4.159080 4.678791 2.028370 3.494178 7.653695 1.768243 2.294134 3.000779 3.688749 2.298610 3.343518 3.226007 3.746929 0.984261 1.572694 6.852410 6.523830 4.982719 5.460923 5.672814 5.813757 5.381762 6.491798 4.302395 5.041330 4.796300 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:-1.1415,2.0431,-.252;-.1899,2.1686,-.0673;-1.1911,1.3797,-.9645;1.2328,-.757,-.8332;1.7084,2.3435,1.3517;-4.4845,-.5046,-.5004;4.5364,-.9896,.3675;4.3613,-1.9211,.5552;.404,-1.3914,-.7755;-.3678,-.9574,-1.2693;5.3231,-.9959,-.1933;.1272,-1.4767,.2042;1.5683,2.4087,.3974;1.976,3.245,.1355;2.3927,.1362,-.9413;2.1701,.9622,-.4597;-3.6503,-.9438,-.2928;-3.2858,-.4571,.4779;-1.6032,-.2148,-1.9191;-1.7458,-.3854,-2.8586;-2.4184,-.5132,-1.443;-2.2114,.4179,1.6334;-1.8204,1.101,1.0322;-2.5368,.8846,2.4129;-.3243,-1.5431,1.6892;-.7583,-2.3877,1.8665;-1.03,-.8583,1.7719;3.1651,-.2557,-.4736; 0.9862472 0.4393507 0.4056557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766815505143 -688.766815505 1 6.863488024885e+02 -2.809771113158e+03 8.371610460331e+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. PT83.200S Tue Aug 1 12:34:06 2023 -19.17197 -19.14952 -19.14131 -19.14073 -19.13688 -19.13352 -19.12912 -19.12896 -19.12051 -1.07700 -1.03884 -1.03322 -1.02990 -1.02894 -1.01720 -1.01295 -1.01077 -1.00160 -0.57366 -0.57228 -0.55571 -0.55030 -0.54726 -0.54358 -0.54212 -0.53889 -0.53440 -0.52881 -0.44746 -0.44287 -0.43268 -0.41697 -0.40786 -0.40125 -0.39440 -0.39097 -0.37817 -0.34572 -0.34167 -0.33865 -0.33675 -0.33354 -0.33257 -0.32807 -0.32293 0.00026 0.02462 0.03643 0.04707 0.05931 0.07253 0.09147 0.09611 0.09880 0.10748 0.11682 0.12331 0.12752 0.13406 0.14151 0.14817 0.15048 0.15159 0.15210 0.16978 0.17169 0.18047 0.18796 0.19061 0.19309 0.19710 0.21218 0.21498 0.22369 0.22827 0.23228 0.23782 0.24254 0.25238 0.25358 0.26399 0.26811 0.27115 0.27508 0.28087 0.28248 0.28749 0.29839 0.30928 0.31306 0.32560 0.33608 0.35581 0.36506 0.37601 0.39495 0.41990 0.44468 0.45621 0.47928 0.48613 0.49974 0.50507 0.51155 0.52745 0.53004 0.54462 0.55426 0.56827 0.57326 0.58051 0.59808 0.60298 0.62088 0.64120 0.64750 0.65786 0.67523 0.69308 0.89487 0.91759 0.92257 0.94520 0.95504 0.96346 0.97351 0.98813 0.99435 1.01110 1.01910 1.02497 1.02933 1.03800 1.04946 1.05296 1.06132 1.06735 1.07361 1.08138 1.08605 1.09523 1.09895 1.11286 1.11506 1.12703 1.15114 1.18822 1.20840 1.23819 1.24350 1.25916 1.26839 1.27129 1.28077 1.28973 1.29825 1.31863 1.32644 1.33655 1.35319 1.36204 1.37007 1.38822 1.40194 1.40859 1.41597 1.43277 1.45032 1.47178 1.47731 1.52793 1.53934 1.55017 1.56732 1.58075 1.59990 1.61415 1.61869 1.62044 1.63475 1.64782 1.68473 1.69935 1.71717 1.72833 1.75182 1.76921 1.78294 1.79277 1.83214 1.88713 1.90146 1.96943 1.97223 2.01011 2.02269 2.04293 2.05482 2.08427 2.09777 2.12378 2.20993 2.22412 2.24166 2.26957 2.28454 2.30355 2.34266 2.35307 2.38715 2.40858 2.44010 2.54583 2.55664 2.55867 2.56322 2.56698 2.60616 2.61513 2.64341 2.67976 2.69670 2.72313 2.73047 2.74892 2.76649 2.77378 2.79121 2.83962 2.87245 2.88093 3.06793 3.07535 3.08587 3.09403 3.10551 3.11065 3.11980 3.12845 3.14310 3.14458 3.15194 3.16386 3.17314 3.17948 3.19122 3.23699 3.27154 3.28071 3.28868 3.29449 3.30075 3.30681 3.31764 3.32276 3.33564 3.34755 3.51957 3.65639 3.67354 3.68057 3.69507 3.70800 3.71810 3.73167 3.75720 3.86151 3.86869 3.88420 3.89437 3.90348 3.91256 3.92718 3.93382 3.94268 3.94902 4.96290 4.96698 4.98583 4.99481 5.01243 5.01832 5.03418 5.03517 5.13875 5.36322 5.36726 5.38533 5.39189 5.39547 5.43770 5.46940 5.48976 5.59048 5.59799 5.63046 5.64853 5.66149 5.67386 5.70251 5.73437 5.75028 5.79456 49.84847 49.86162 49.87130 49.87715 49.89786 49.92277 49.92493 49.93274 49.96792 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 -0.717227 0.405172 0.340564 0.546158 0.318707 0.327313 -0.644964 0.325169 -0.692892 0.490476 0.328502 0.492545 -0.641663 0.336466 -0.847666 0.438647 -0.724062 0.397447 -0.752664 0.364048 0.422066 -0.738476 0.389058 0.354278 -0.720755 0.325549 0.424476 0.453727 1.00000 1.9957 0.4382 1.3445 2.4459 -10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6029 21.9302 -9.6432 -12.2870 -1.2706 -0.2291 5.6029 81.7398 13.3152 -8.0914 74.3682 -24.3131 -14.0670 -46.9955 4.6900 31.7885 0.4905 -900.7597 -541.6073 -369.5248 -319.4709 -83.6246 91.0521 -13.9574 17.7218 49.4038 -334.2437 -376.4849 -163.6191 41.9847 -1.2176 14.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF148 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7668155 RMSD=9.301e-09 Dipole=0.4956723,0.4819085,-0.669398 Quadrupole=2.6497411,3.1794178,-5.8291589,13.0835851,-4.6253349,0.7004468 PG=C01 [X(H19O9)] 0 0.4784806873 -2.2869843283 -0.2996158629 0 1.183996015 -1.7138603449 -0.6591483072 0 0.2883944662 -1.9491574104 0.5947525018 0 0.7373847824 1.2446936731 0.829909656 0 2.19085104 -0.3507897739 -2.3252087889 0 -3.3902641581 -2.7044250981 1.3087587012 0 2.5992106858 3.8084311285 -0.7096577902 0 1.8534202289 4.3987697329 -0.5399375825 0 -0.2638120417 1.1619192029 1.1189094066 0 -0.4004718778 0.2532449705 1.547306209 0 3.3584759667 4.2502778479 -0.307370468 0 -0.8478555673 1.1930071151 0.2813124874 0 2.4505594898 -0.6415726526 -1.4406333964 0 3.3343274103 -1.0189971938 -1.5445446724 0 2.1509440079 1.3523424442 0.448925482 0 2.3176905497 0.6782384908 -0.2449603257 0 -3.1143280411 -1.7951992658 1.1381623745 0 -2.8197863739 -1.7850251998 0.2017014375 0 -0.638351003 -1.2140483066 2.0860827206 0 -0.5258364877 -1.3326164425 3.037657022 0 -1.5710652414 -1.4664991908 1.8705043897 0 -1.9070338175 -1.5228161686 -1.3322803748 0 -1.0118732798 -1.8532110953 -1.0667335639 0 -2.1299461737 -1.9573411096 -2.1646338728 0 -1.7188986265 1.1729995834 -1.0048770761 0 -2.5981570913 1.5255436121 -0.8156451888 0 -1.853244658 0.2163748444 -1.2068945744 0 2.3219704187 2.2266284168 0.0304241333 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 scrf=(smd,Solvent=Water) 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:.4785,-2.287,-.2996;1.184,-1.7139,-.6591;.2884,-1.9492,.5948;.7374,1.2447,.8299;2.1909,-.3508,-2.3252;-3.3903,-2.7044,1.3088;2.5992,3.8084,-.7097;1.8534,4.3988,-.5399;-.2638,1.1619,1.1189;-.4005,.2532,1.5473;3.3585,4.2503,-.3074;-.8479,1.193,.2813;2.4506,-.6416,-1.4406;3.3343,-1.019,-1.5445;2.1509,1.3523,.4489;2.3177,.6782,-.245;-3.1143,-1.7952,1.1382;-2.8198,-1.785,.2017;-.6384,-1.214,2.0861;-.5258,-1.3326,3.0377;-1.5711,-1.4665,1.8705;-1.907,-1.5228,-1.3323;-1.0119,-1.8532,-1.0667;-2.1299,-1.9573,-2.1646;-1.7189,1.173,-1.0049;-2.5982,1.5255,-.8156;-1.8532,.2164,-1.2069;2.322,2.2266,.0304; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF148 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 45 597.5064719246 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) -0.0244170180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977490 0.000000 0.974759 1.558760 0.000000 3.716935 3.342125 3.233818 0.000000 3.283914 2.376442 3.834096 3.822683 0.000000 4.210500 5.077178 3.822664 5.732567 7.063580 0.000000 6.466817 5.700972 6.339652 3.522700 4.480612 9.075523 0.000000 6.829899 6.150332 6.635737 3.615275 5.085211 9.020492 0.966182 0.000000 3.802387 3.678008 3.202885 1.045355 4.491727 4.975878 4.306342 4.208521 0.000000 3.261356 3.353876 2.496492 1.671031 4.698530 4.212312 5.170235 5.159650 1.013848 0.000000 7.143545 6.357913 6.976548 4.146934 5.157988 9.824727 0.966203 1.530141 4.969226 5.791872 0.000000 3.769216 3.669164 3.355966 1.678278 4.290804 4.765445 4.439001 4.271798 1.021588 1.638916 5.233228 0.000000 2.810408 1.834313 3.244616 3.412966 0.966683 6.777148 4.512090 5.154889 4.143870 4.225738 5.102823 4.148533 0.000000 3.363555 2.427074 3.836600 4.184070 1.537360 7.496809 4.953938 5.705657 4.979658 5.012671 5.412619 5.071230 0.966588 0.000000 4.074573 3.400649 3.793449 1.467953 3.255468 6.921103 2.752386 3.216689 2.513202 2.987336 3.229264 3.007704 2.763313 3.316259 0.000000 3.489732 2.679357 3.424379 1.993385 2.324311 6.814485 3.176996 3.760972 2.959433 3.283481 3.721101 3.250020 1.785830 2.367082 0.981681 0.000000 3.900940 4.659671 3.449278 4.916468 6.498168 0.965368 8.213382 8.115405 4.107355 3.424695 8.974104 3.847137 6.240915 7.027415 6.172937 6.126806 0.000000 3.373699 4.095900 3.137231 4.714585 5.792132 1.548004 7.841101 7.786412 4.007338 3.437773 8.651876 3.572608 5.637490 6.442770 5.883227 5.714967 0.981742 0.000000 2.844304 3.332725 1.903499 3.084807 5.311223 3.224668 6.597217 6.678969 2.592475 1.581081 7.180676 3.015792 4.723010 5.385320 4.128779 4.213394 2.714176 2.938634 0.000000 3.613428 4.090873 2.647806 3.621105 6.091363 3.616061 7.087923 7.163018 3.157999 2.179867 7.579301 3.752320 5.421398 5.999650 4.590827 4.785892 3.243817 3.675530 0.965511 0.000000 3.095683 3.748425 2.306099 3.709764 5.744635 2.271014 7.202314 7.206852 3.030246 2.105295 7.856529 3.181436 5.274240 5.993805 4.880585 4.919097 1.739548 2.108475 0.990031 1.572474 0.000000 2.709433 3.169238 2.952140 4.396263 4.376324 3.251347 7.008288 7.059320 3.989525 3.703531 7.880650 3.331852 4.447128 5.269797 5.282652 4.886226 2.763121 1.804154 3.659249 4.586964 3.220850 0.000000 1.731411 2.237719 2.111975 4.031646 3.754793 3.467603 6.724702 6.897440 3.798374 3.412356 7.545142 3.335202 3.687317 4.451256 4.751443 4.262575 3.047170 2.209553 3.238564 4.165726 3.014898 0.990449 0.000000 3.223484 3.648011 3.669149 5.238502 4.612600 3.769747 7.597763 7.675089 4.898357 4.653630 8.491569 4.189404 4.820421 5.578825 6.009219 5.514789 3.450183 2.470853 4.565735 5.479715 4.103123 0.965046 1.570451 0.000000 4.159009 4.108563 4.041770 3.066743 4.399017 4.814644 5.067418 4.835620 2.574465 3.016262 5.977950 1.553512 4.568034 5.534545 4.137800 4.137187 3.917913 3.379008 4.052112 4.903426 3.905973 2.722133 3.108321 3.363485 0.000000 4.926191 4.982260 4.732330 3.729955 5.360411 4.799288 5.677626 5.305467 3.053505 3.468732 6.569931 2.092236 5.529606 6.496180 4.917631 5.020873 3.887304 3.470444 4.445923 5.226043 4.150017 3.168132 3.741033 3.764237 0.966018 0.000000 3.539337 3.640146 3.538655 3.452155 4.234030 4.149941 5.742340 5.628199 2.971484 3.114086 6.651582 2.044353 4.394706 5.343319 4.479474 4.305268 3.337073 2.631340 3.790221 4.709310 3.518817 1.744534 2.238468 2.391416 0.986910 1.556243 0.000000 4.886725 4.159080 4.678791 2.028370 3.494178 7.653695 1.768243 2.294134 3.000779 3.688749 2.298610 3.343518 3.226007 3.746929 0.984261 1.572694 6.852410 6.523830 4.982719 5.460923 5.672814 5.813757 5.381762 6.491798 4.302395 5.041330 4.796300 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:-1.1415,2.0431,-.252;-.1899,2.1686,-.0673;-1.1911,1.3797,-.9645;1.2328,-.757,-.8332;1.7084,2.3435,1.3517;-4.4845,-.5046,-.5004;4.5364,-.9896,.3675;4.3613,-1.9211,.5552;.404,-1.3914,-.7755;-.3678,-.9574,-1.2693;5.3231,-.9959,-.1933;.1272,-1.4767,.2042;1.5683,2.4087,.3974;1.976,3.245,.1355;2.3927,.1362,-.9413;2.1701,.9622,-.4597;-3.6503,-.9438,-.2928;-3.2858,-.4571,.4779;-1.6032,-.2148,-1.9191;-1.7458,-.3854,-2.8586;-2.4184,-.5132,-1.443;-2.2114,.4179,1.6334;-1.8204,1.101,1.0322;-2.5368,.8846,2.4129;-.3243,-1.5431,1.6892;-.7583,-2.3877,1.8665;-1.03,-.8583,1.7719;3.1651,-.2557,-.4736; 0.9862472 0.4393507 0.4056557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766815505143 -688.766815505 1 6.863488024885e+02 -2.809771113158e+03 8.371610460331e+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. PT1408.600S Tue Aug 1 12:37:26 2023 -19.17197 -19.14952 -19.14131 -19.14073 -19.13688 -19.13352 -19.12912 -19.12896 -19.12051 -1.07700 -1.03884 -1.03322 -1.02990 -1.02894 -1.01720 -1.01295 -1.01077 -1.00160 -0.57366 -0.57228 -0.55571 -0.55030 -0.54726 -0.54358 -0.54212 -0.53889 -0.53440 -0.52881 -0.44746 -0.44287 -0.43268 -0.41697 -0.40786 -0.40125 -0.39440 -0.39097 -0.37817 -0.34572 -0.34167 -0.33865 -0.33675 -0.33354 -0.33257 -0.32807 -0.32293 0.00026 0.02462 0.03643 0.04707 0.05931 0.07253 0.09147 0.09611 0.09880 0.10748 0.11682 0.12331 0.12752 0.13406 0.14151 0.14817 0.15048 0.15159 0.15210 0.16978 0.17169 0.18047 0.18796 0.19061 0.19309 0.19710 0.21218 0.21498 0.22369 0.22827 0.23228 0.23782 0.24254 0.25238 0.25358 0.26399 0.26811 0.27115 0.27508 0.28087 0.28248 0.28749 0.29839 0.30928 0.31306 0.32560 0.33608 0.35581 0.36506 0.37601 0.39495 0.41990 0.44468 0.45621 0.47928 0.48613 0.49974 0.50507 0.51155 0.52745 0.53004 0.54462 0.55426 0.56827 0.57326 0.58051 0.59808 0.60298 0.62088 0.64120 0.64750 0.65786 0.67523 0.69308 0.89487 0.91759 0.92257 0.94520 0.95504 0.96346 0.97351 0.98813 0.99435 1.01110 1.01910 1.02497 1.02933 1.03800 1.04946 1.05296 1.06132 1.06735 1.07361 1.08138 1.08605 1.09523 1.09895 1.11286 1.11506 1.12703 1.15114 1.18822 1.20840 1.23819 1.24350 1.25916 1.26839 1.27129 1.28077 1.28973 1.29825 1.31863 1.32644 1.33655 1.35319 1.36204 1.37007 1.38822 1.40194 1.40859 1.41597 1.43277 1.45032 1.47178 1.47731 1.52793 1.53934 1.55017 1.56732 1.58075 1.59990 1.61415 1.61869 1.62044 1.63475 1.64782 1.68473 1.69935 1.71717 1.72833 1.75182 1.76921 1.78294 1.79277 1.83214 1.88713 1.90146 1.96943 1.97223 2.01011 2.02269 2.04293 2.05482 2.08427 2.09777 2.12378 2.20993 2.22412 2.24166 2.26957 2.28454 2.30355 2.34266 2.35307 2.38715 2.40858 2.44010 2.54583 2.55664 2.55867 2.56322 2.56698 2.60616 2.61513 2.64341 2.67976 2.69670 2.72313 2.73047 2.74892 2.76649 2.77378 2.79121 2.83962 2.87245 2.88093 3.06793 3.07535 3.08587 3.09403 3.10551 3.11065 3.11980 3.12845 3.14310 3.14458 3.15194 3.16386 3.17314 3.17948 3.19122 3.23699 3.27154 3.28071 3.28868 3.29449 3.30075 3.30681 3.31764 3.32276 3.33564 3.34755 3.51957 3.65639 3.67354 3.68057 3.69507 3.70800 3.71810 3.73167 3.75720 3.86151 3.86869 3.88420 3.89437 3.90348 3.91256 3.92718 3.93382 3.94268 3.94902 4.96290 4.96698 4.98583 4.99481 5.01243 5.01832 5.03418 5.03517 5.13875 5.36322 5.36726 5.38533 5.39189 5.39547 5.43770 5.46940 5.48976 5.59048 5.59799 5.63046 5.64853 5.66149 5.67386 5.70251 5.73437 5.75028 5.79456 49.84847 49.86162 49.87130 49.87715 49.89786 49.92277 49.92493 49.93274 49.96792 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 -0.717227 0.405172 0.340564 0.546158 0.318707 0.327313 -0.644964 0.325169 -0.692892 0.490476 0.328502 0.492545 -0.641663 0.336466 -0.847666 0.438647 -0.724062 0.397447 -0.752664 0.364048 0.422066 -0.738476 0.389058 0.354278 -0.720755 0.325549 0.424476 0.453727 1.00000 1.9957 0.4382 1.3445 2.4459 -10.2222 -41.7956 -44.4395 -1.2706 -0.2291 5.6029 21.9302 -9.6432 -12.2870 -1.2706 -0.2291 5.6029 81.7398 13.3152 -8.0914 74.3682 -24.3131 -14.0670 -46.9955 4.6900 31.7885 0.4905 -900.7597 -541.6073 -369.5248 -319.4709 -83.6246 91.0521 -13.9574 17.7218 49.4038 -334.2437 -376.4849 -163.6191 41.9847 -1.2176 14.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF148 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7668155 RMSD=9.301e-09 Dipole=0.4956723,0.4819085,-0.669398 Quadrupole=2.6497411,3.1794178,-5.8291589,13.0835851,-4.6253349,0.7004468 PG=C01 [X(H19O9)] 0 0.4784806873 -2.2869843283 -0.2996158629 0 1.183996015 -1.7138603449 -0.6591483072 0 0.2883944662 -1.9491574104 0.5947525018 0 0.7373847824 1.2446936731 0.829909656 0 2.19085104 -0.3507897739 -2.3252087889 0 -3.3902641581 -2.7044250981 1.3087587012 0 2.5992106858 3.8084311285 -0.7096577902 0 1.8534202289 4.3987697329 -0.5399375825 0 -0.2638120417 1.1619192029 1.1189094066 0 -0.4004718778 0.2532449705 1.547306209 0 3.3584759667 4.2502778479 -0.307370468 0 -0.8478555673 1.1930071151 0.2813124874 0 2.4505594898 -0.6415726526 -1.4406333964 0 3.3343274103 -1.0189971938 -1.5445446724 0 2.1509440079 1.3523424442 0.448925482 0 2.3176905497 0.6782384908 -0.2449603257 0 -3.1143280411 -1.7951992658 1.1381623745 0 -2.8197863739 -1.7850251998 0.2017014375 0 -0.638351003 -1.2140483066 2.0860827206 0 -0.5258364877 -1.3326164425 3.037657022 0 -1.5710652414 -1.4664991908 1.8705043897 0 -1.9070338175 -1.5228161686 -1.3322803748 0 -1.0118732798 -1.8532110953 -1.0667335639 0 -2.1299461737 -1.9573411096 -2.1646338728 0 -1.7188986265 1.1729995834 -1.0048770761 0 -2.5981570913 1.5255436121 -0.8156451888 0 -1.853244658 0.2163748444 -1.2068945744 0 2.3219704187 2.2266284168 0.0304241333 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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:.4785,-2.287,-.2996;1.184,-1.7139,-.6591;.2884,-1.9492,.5948;.7374,1.2447,.8299;2.1909,-.3508,-2.3252;-3.3903,-2.7044,1.3088;2.5992,3.8084,-.7097;1.8534,4.3988,-.5399;-.2638,1.1619,1.1189;-.4005,.2532,1.5473;3.3585,4.2503,-.3074;-.8479,1.193,.2813;2.4506,-.6416,-1.4406;3.3343,-1.019,-1.5445;2.1509,1.3523,.4489;2.3177,.6782,-.245;-3.1143,-1.7952,1.1382;-2.8198,-1.785,.2017;-.6384,-1.214,2.0861;-.5258,-1.3326,3.0377;-1.5711,-1.4665,1.8705;-1.907,-1.5228,-1.3323;-1.0119,-1.8532,-1.0667;-2.1299,-1.9573,-2.1646;-1.7189,1.173,-1.0049;-2.5982,1.5255,-.8156;-1.8532,.2164,-1.2069;2.322,2.2266,.0304; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF148 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 45 597.5064719246 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) -0.0244170180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977490 0.000000 0.974759 1.558760 0.000000 3.716935 3.342125 3.233818 0.000000 3.283914 2.376442 3.834096 3.822683 0.000000 4.210500 5.077178 3.822664 5.732567 7.063580 0.000000 6.466817 5.700972 6.339652 3.522700 4.480612 9.075523 0.000000 6.829899 6.150332 6.635737 3.615275 5.085211 9.020492 0.966182 0.000000 3.802387 3.678008 3.202885 1.045355 4.491727 4.975878 4.306342 4.208521 0.000000 3.261356 3.353876 2.496492 1.671031 4.698530 4.212312 5.170235 5.159650 1.013848 0.000000 7.143545 6.357913 6.976548 4.146934 5.157988 9.824727 0.966203 1.530141 4.969226 5.791872 0.000000 3.769216 3.669164 3.355966 1.678278 4.290804 4.765445 4.439001 4.271798 1.021588 1.638916 5.233228 0.000000 2.810408 1.834313 3.244616 3.412966 0.966683 6.777148 4.512090 5.154889 4.143870 4.225738 5.102823 4.148533 0.000000 3.363555 2.427074 3.836600 4.184070 1.537360 7.496809 4.953938 5.705657 4.979658 5.012671 5.412619 5.071230 0.966588 0.000000 4.074573 3.400649 3.793449 1.467953 3.255468 6.921103 2.752386 3.216689 2.513202 2.987336 3.229264 3.007704 2.763313 3.316259 0.000000 3.489732 2.679357 3.424379 1.993385 2.324311 6.814485 3.176996 3.760972 2.959433 3.283481 3.721101 3.250020 1.785830 2.367082 0.981681 0.000000 3.900940 4.659671 3.449278 4.916468 6.498168 0.965368 8.213382 8.115405 4.107355 3.424695 8.974104 3.847137 6.240915 7.027415 6.172937 6.126806 0.000000 3.373699 4.095900 3.137231 4.714585 5.792132 1.548004 7.841101 7.786412 4.007338 3.437773 8.651876 3.572608 5.637490 6.442770 5.883227 5.714967 0.981742 0.000000 2.844304 3.332725 1.903499 3.084807 5.311223 3.224668 6.597217 6.678969 2.592475 1.581081 7.180676 3.015792 4.723010 5.385320 4.128779 4.213394 2.714176 2.938634 0.000000 3.613428 4.090873 2.647806 3.621105 6.091363 3.616061 7.087923 7.163018 3.157999 2.179867 7.579301 3.752320 5.421398 5.999650 4.590827 4.785892 3.243817 3.675530 0.965511 0.000000 3.095683 3.748425 2.306099 3.709764 5.744635 2.271014 7.202314 7.206852 3.030246 2.105295 7.856529 3.181436 5.274240 5.993805 4.880585 4.919097 1.739548 2.108475 0.990031 1.572474 0.000000 2.709433 3.169238 2.952140 4.396263 4.376324 3.251347 7.008288 7.059320 3.989525 3.703531 7.880650 3.331852 4.447128 5.269797 5.282652 4.886226 2.763121 1.804154 3.659249 4.586964 3.220850 0.000000 1.731411 2.237719 2.111975 4.031646 3.754793 3.467603 6.724702 6.897440 3.798374 3.412356 7.545142 3.335202 3.687317 4.451256 4.751443 4.262575 3.047170 2.209553 3.238564 4.165726 3.014898 0.990449 0.000000 3.223484 3.648011 3.669149 5.238502 4.612600 3.769747 7.597763 7.675089 4.898357 4.653630 8.491569 4.189404 4.820421 5.578825 6.009219 5.514789 3.450183 2.470853 4.565735 5.479715 4.103123 0.965046 1.570451 0.000000 4.159009 4.108563 4.041770 3.066743 4.399017 4.814644 5.067418 4.835620 2.574465 3.016262 5.977950 1.553512 4.568034 5.534545 4.137800 4.137187 3.917913 3.379008 4.052112 4.903426 3.905973 2.722133 3.108321 3.363485 0.000000 4.926191 4.982260 4.732330 3.729955 5.360411 4.799288 5.677626 5.305467 3.053505 3.468732 6.569931 2.092236 5.529606 6.496180 4.917631 5.020873 3.887304 3.470444 4.445923 5.226043 4.150017 3.168132 3.741033 3.764237 0.966018 0.000000 3.539337 3.640146 3.538655 3.452155 4.234030 4.149941 5.742340 5.628199 2.971484 3.114086 6.651582 2.044353 4.394706 5.343319 4.479474 4.305268 3.337073 2.631340 3.790221 4.709310 3.518817 1.744534 2.238468 2.391416 0.986910 1.556243 0.000000 4.886725 4.159080 4.678791 2.028370 3.494178 7.653695 1.768243 2.294134 3.000779 3.688749 2.298610 3.343518 3.226007 3.746929 0.984261 1.572694 6.852410 6.523830 4.982719 5.460923 5.672814 5.813757 5.381762 6.491798 4.302395 5.041330 4.796300 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:-1.1415,2.0431,-.252;-.1899,2.1686,-.0673;-1.1911,1.3797,-.9645;1.2328,-.757,-.8332;1.7084,2.3435,1.3517;-4.4845,-.5046,-.5004;4.5364,-.9896,.3675;4.3613,-1.9211,.5552;.404,-1.3914,-.7755;-.3678,-.9574,-1.2693;5.3231,-.9959,-.1933;.1272,-1.4767,.2042;1.5683,2.4087,.3974;1.976,3.245,.1355;2.3927,.1362,-.9413;2.1701,.9622,-.4597;-3.6503,-.9438,-.2928;-3.2858,-.4571,.4779;-1.6032,-.2148,-1.9191;-1.7458,-.3854,-2.8586;-2.4184,-.5132,-1.443;-2.2114,.4179,1.6334;-1.8204,1.101,1.0322;-2.5368,.8846,2.4129;-.3243,-1.5431,1.6892;-.7583,-2.3877,1.8665;-1.03,-.8583,1.7719;3.1651,-.2557,-.4736; 0.9862472 0.4393507 0.4056557 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= 1.09D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774291599602 -688.791153196623 -0.016861597021 -688.791217271384 -0.000064074761 -688.791229140484 -0.000011869100 -688.791235552500 -0.000006412016 -688.791235604782 -0.000000052282 -688.791235632109 -0.000000027327 -688.791235632213 -0.000000000105 -688.791235632310 -0.000000000096 -688.791235632 9 6.862916820317e+02 -2.809869111660e+03 8.372917448642e+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. PT1298.100S Tue Aug 1 12:40:09 2023 -19.17158 -19.14923 -19.14100 -19.14043 -19.13672 -19.13322 -19.12897 -19.12891 -19.12052 -1.07613 -1.03805 -1.03236 -1.02890 -1.02807 -1.01629 -1.01199 -1.00983 -1.00069 -0.57270 -0.57133 -0.55472 -0.54936 -0.54624 -0.54268 -0.54099 -0.53790 -0.53341 -0.52786 -0.44741 -0.44291 -0.43269 -0.41705 -0.40816 -0.40123 -0.39472 -0.39115 -0.37842 -0.34605 -0.34200 -0.33895 -0.33712 -0.33371 -0.33278 -0.32834 -0.32328 -0.00072 0.02348 0.03512 0.04512 0.05764 0.07089 0.08976 0.09441 0.09716 0.10586 0.11545 0.12243 0.12642 0.13275 0.14028 0.14647 0.14923 0.15003 0.15048 0.16756 0.17013 0.17838 0.18507 0.18846 0.18917 0.19502 0.20839 0.21214 0.22115 0.22414 0.22758 0.23566 0.23870 0.24816 0.25048 0.26146 0.26530 0.26670 0.27199 0.27753 0.27937 0.28292 0.29560 0.30469 0.30979 0.32056 0.32511 0.33965 0.35211 0.36240 0.37992 0.40095 0.43371 0.44345 0.46212 0.47253 0.47885 0.48025 0.49323 0.49857 0.50300 0.50729 0.51343 0.52808 0.53231 0.53548 0.54493 0.54916 0.56026 0.57125 0.57707 0.58351 0.59323 0.61539 0.62121 0.62659 0.64145 0.64793 0.66106 0.66417 0.67401 0.69394 0.70155 0.70218 0.71293 0.72497 0.73835 0.75150 0.76343 0.77147 0.77468 0.78595 0.79484 0.80770 0.82396 0.83360 0.84005 0.84350 0.84987 0.85858 0.87122 0.87650 0.88432 0.88933 0.89043 0.90720 0.91258 0.92724 0.93227 0.93947 0.95070 0.95930 0.96046 0.97776 0.97965 0.98735 0.99696 0.99983 1.00641 1.01772 1.02101 1.02478 1.03189 1.03887 1.04251 1.05757 1.06102 1.06816 1.07968 1.08263 1.09622 1.10293 1.10704 1.11384 1.12285 1.13176 1.14709 1.15544 1.16295 1.16521 1.17897 1.18562 1.18914 1.20126 1.20580 1.20781 1.22823 1.23998 1.24920 1.25513 1.25706 1.28008 1.29940 1.30330 1.31906 1.32476 1.33732 1.34656 1.35948 1.36591 1.37960 1.39385 1.41454 1.42481 1.43230 1.44135 1.45498 1.47595 1.48484 1.50573 1.52672 1.53361 1.54315 1.54979 1.55644 1.56123 1.56536 1.57162 1.58487 1.60212 1.60612 1.63273 1.65317 1.66749 1.67974 1.68701 1.71463 1.72821 1.74504 1.76640 1.77166 1.79286 1.81114 1.83466 1.86275 1.90579 1.91436 1.95472 2.00613 2.04914 2.06029 2.11795 2.14157 2.16115 2.18486 2.22580 2.24209 2.27580 2.31197 2.32147 2.34111 2.37542 2.67258 2.69659 2.71210 2.71423 2.72603 2.75245 2.75436 2.76936 2.77810 2.80482 2.80823 2.85504 2.86941 2.88046 2.89102 2.92911 2.95484 3.01426 3.04072 3.10472 3.11279 3.12081 3.13573 3.14505 3.14982 3.17041 3.18503 3.20012 3.22061 3.23597 3.25107 3.26094 3.27734 3.29054 3.29843 3.30862 3.32050 3.32643 3.32932 3.35129 3.35550 3.36776 3.37749 3.38808 3.39170 3.41984 3.43706 3.44957 3.45123 3.45947 3.46535 3.47173 3.48305 3.49410 3.50948 3.51872 3.52929 3.54291 3.55851 3.56075 3.58036 3.59820 3.60761 3.62006 3.65886 3.71944 3.77260 3.83836 3.85095 3.86678 3.87927 3.93331 3.94889 3.98085 3.98912 4.00895 4.01647 4.02089 4.02335 4.03457 4.04394 4.09535 4.12749 4.15319 4.15920 4.17389 4.17747 4.18981 4.20043 4.20291 4.22164 4.24781 4.25313 4.26833 4.31813 4.33764 4.35856 4.37076 4.38490 4.40550 4.42585 4.45044 4.55884 4.56263 4.62128 4.63386 4.63992 4.64792 4.66130 4.71482 4.74834 4.75893 4.76381 4.83075 4.84100 4.84698 4.86129 4.87132 4.89154 4.90669 4.93957 5.02551 5.05473 5.06443 5.07262 5.09052 5.10201 5.14317 5.14863 5.15219 5.16049 5.17949 5.18375 5.20483 5.21459 5.21634 5.22177 5.23308 5.24796 5.27379 5.28060 5.29262 5.30127 5.31508 5.32187 5.33591 5.34978 5.36912 5.37617 5.38506 5.39508 5.39987 5.40546 5.41679 5.43245 5.43465 5.44935 5.46426 5.46573 5.47496 5.48490 5.51747 5.53695 5.55292 5.56548 5.57049 5.57353 5.58021 5.58588 5.58750 5.59626 5.60478 5.61044 5.63937 5.64457 5.65630 5.65907 5.66665 5.69871 5.71964 5.72412 5.74032 5.75996 5.77714 5.78260 5.79229 5.84567 5.86999 5.87579 5.89818 5.94163 5.95451 6.71477 6.78544 6.91816 6.92299 6.94848 6.95889 6.97382 6.98232 6.98540 6.99046 6.99632 7.00525 7.02621 7.03410 7.05212 7.06630 7.09455 7.12403 7.16096 14.36330 14.36916 14.36965 14.37956 14.38134 14.38192 14.38802 14.39599 14.40006 14.40507 14.40652 14.41275 14.41903 14.42535 14.42932 14.43562 14.44276 14.44498 14.44867 14.45409 14.46186 14.47528 14.47588 14.48921 14.49671 14.51049 14.53661 14.63911 14.65052 14.66832 14.67344 14.67758 14.68165 14.69115 14.70779 14.83508 14.89558 15.04175 15.04445 15.04655 15.05177 15.05898 15.06469 15.06598 15.07235 49.95434 49.98097 49.99588 50.00880 50.02874 50.03806 50.05852 50.06660 50.07242 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 -0.818179 0.455920 0.364068 0.685958 0.288440 0.295861 -0.621521 0.302954 -0.903088 0.584744 0.306244 0.620124 -0.601129 0.298850 -0.986834 0.501831 -0.774537 0.458945 -0.753603 0.315452 0.473637 -0.763363 0.471488 0.312327 -0.806306 0.300000 0.487828 0.503889 1.00000 2.0130 0.3934 1.2908 2.4234 -10.6585 -41.3777 -44.0281 -1.0077 -0.0981 5.4856 21.3629 -9.3563 -12.0067 -1.0077 -0.0981 5.4856 80.0886 13.2158 -8.2155 71.9083 -23.3622 -13.8128 -45.7659 4.3780 31.0441 0.1670 -919.8739 -537.5420 -367.7231 -305.4850 -79.8781 90.1323 -14.3645 17.2702 48.8731 -334.9956 -374.3523 -163.5847 41.8039 -1.0234 13.9788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF148 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7912356 RMSD=4.680e-09 Dipole=0.4972676,0.495938,-0.6448572 Quadrupole=2.6820799,2.9599004,-5.6419803,12.7085206,-4.6450873,0.6263852 PG=C01 [X(H19O9)] 0 0.4784806873 -2.2869843283 -0.2996158629 0 1.183996015 -1.7138603449 -0.6591483072 0 0.2883944662 -1.9491574104 0.5947525018 0 0.7373847824 1.2446936731 0.829909656 0 2.19085104 -0.3507897739 -2.3252087889 0 -3.3902641581 -2.7044250981 1.3087587012 0 2.5992106858 3.8084311285 -0.7096577902 0 1.8534202289 4.3987697329 -0.5399375825 0 -0.2638120417 1.1619192029 1.1189094066 0 -0.4004718778 0.2532449705 1.547306209 0 3.3584759667 4.2502778479 -0.307370468 0 -0.8478555673 1.1930071151 0.2813124874 0 2.4505594898 -0.6415726526 -1.4406333964 0 3.3343274103 -1.0189971938 -1.5445446724 0 2.1509440079 1.3523424442 0.448925482 0 2.3176905497 0.6782384908 -0.2449603257 0 -3.1143280411 -1.7951992658 1.1381623745 0 -2.8197863739 -1.7850251998 0.2017014375 0 -0.638351003 -1.2140483066 2.0860827206 0 -0.5258364877 -1.3326164425 3.037657022 0 -1.5710652414 -1.4664991908 1.8705043897 0 -1.9070338175 -1.5228161686 -1.3322803748 0 -1.0118732798 -1.8532110953 -1.0667335639 0 -2.1299461737 -1.9573411096 -2.1646338728 0 -1.7188986265 1.1729995834 -1.0048770761 0 -2.5981570913 1.5255436121 -0.8156451888 0 -1.853244658 0.2163748444 -1.2068945744 0 2.3219704187 2.2266284168 0.0304241333