Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization basicity/ CONF198 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6647,-.2465,1.1304;-5.9401,-.5083,2.0114;-6.4639,-.1713,.6047;1.4398,.8715,1.3167;2.3912,-3.1071,-.297;3.4233,-.8512,-1.2111;-3.4415,1.1254,.5347;-4.258,.6271,.7629;.6753,1.3832,.9369;-.3705,.6354,.8887;-3.5178,1.9916,.9413;.9293,1.5896,.0153;2.2379,-2.1594,-.2886;1.3706,-2.005,-.7011;2.6817,-.1736,1.633;2.5448,-1.0151,1.1656;3.6528,.041,-1.5122;4.2093,.4102,-.8211;-1.2382,-.0667,.7501;-1.0539,-.5594,-.0826;-2.1418,.4163,.6845;-.1227,-1.0859,-1.4924;-.5593,-1.4614,-2.2616;.3287,-.2588,-1.7825;1.3184,1.1699,-1.7635;1.2815,1.8291,-2.4616;2.255,.8252,-1.7292;2.9135,-.3807,2.5408; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228803/Gau-32726.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228803/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF198 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 20 22 22 24 25 25 2 3 8 9 15 13 13 17 8 11 21 10 12 19 25 14 16 22 16 28 18 27 20 21 22 23 24 25 26 27 0.9594 0.9595 1.6962 0.9952 1.6537 0.9601 1.9919 0.9692 0.9835 0.9599 1.4881 1.2865 0.978 1.1247 1.8686 0.9727 1.8757 1.9238 0.9723 0.9595 0.9611 1.6174 0.985 1.0267 1.7697 0.9608 0.986 1.7381 0.9609 0.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 13 8 8 11 4 4 10 9 5 5 5 6 6 14 13 4 4 16 13 6 6 18 10 10 20 19 14 14 14 20 20 23 22 12 12 12 24 24 26 1 1 1 6 7 7 7 9 9 9 12 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 25 25 25 3 8 8 17 11 21 21 10 12 12 25 6 14 16 14 16 16 22 16 28 28 15 18 27 27 20 21 21 22 20 23 24 23 24 24 25 24 26 27 26 27 27 106.5833 125.2741 122.1185 152.8028 107.0334 117.4085 117.1801 109.8704 105.5837 107.3648 154.6505 123.3153 107.1787 125.6519 103.2961 82.0106 112.1977 160.4572 110.4457 119.9159 107.5819 157.478 105.5065 106.4572 114.241 105.7935 113.1579 110.2338 157.0332 102.8802 119.6922 99.5807 120.9885 103.0446 107.4755 161.2729 94.3856 121.9727 103.8925 122.2845 104.5216 107.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 1 9 7 17 9 1 9 7 17 4 8 10 21 27 4 8 10 21 27 15 7 19 19 25 15 7 19 19 25 22 5 5 26 4 22 5 5 26 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.5765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5377 175.4981 178.0808 173.4186 176.4572 178.9686 183.9524 181.1108 188.5761 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 8 8 11 11 10 10 12 12 17 17 17 13 13 4 4 12 12 4 10 9 9 9 5 6 16 5 6 14 13 13 13 4 28 6 6 6 18 18 18 10 21 19 19 19 14 20 23 22 22 22 1 1 1 1 7 7 7 7 9 9 9 9 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 20 20 20 22 22 22 24 24 24 7 7 7 7 19 19 19 19 15 15 15 15 13 13 13 17 17 19 19 19 19 12 12 25 25 25 14 14 14 16 16 16 22 22 22 16 16 25 25 25 25 25 25 20 20 22 22 22 24 24 24 25 25 25 11 21 11 21 10 20 10 20 16 28 16 28 5 14 16 18 27 20 21 20 21 25 25 24 26 27 22 22 22 15 15 15 20 23 24 13 13 12 24 26 12 24 26 22 22 14 23 24 25 25 25 12 26 27 -63.8827 70.7342 85.4185 -139.9645 -156.3875 86.1791 -25.9762 -143.4096 39.0827 -86.0875 -72.6134 162.2165 173.6617 52.4305 -58.5988 93.3865 -28.3656 -80.6047 159.7561 32.3007 -87.3385 67.928 -49.2612 27.0568 159.8506 -79.0858 -168.8667 -37.2777 49.4076 163.0242 37.441 -63.7194 -84.4668 137.9402 21.4003 54.5182 -172.9133 79.1757 -17.1169 -148.3632 -34.7278 -131.0204 97.7333 6.9926 129.6649 63.6478 -159.4608 -39.5453 -48.0906 57.6428 -173.5266 -35.8656 -168.4471 69.7165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 583.8339709400 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 63 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00043 0.00088 0.00092 0.00102 0.00131 0.00196 0.00343 0.00394 0.00498 0.00579 0.00688 0.00711 0.00888 0.01097 0.01115 0.01257 0.01787 0.01933 0.02057 0.02411 0.02555 0.02708 0.02902 0.03345 0.03596 0.03760 0.04102 0.04376 0.04720 0.05076 0.05135 0.05670 0.05813 0.06259 0.06511 0.06852 0.07255 0.07325 0.07620 0.07779 0.08270 0.08857 0.09216 0.09808 0.10791 0.11047 0.11135 0.11817 0.12329 0.13352 0.13632 0.14597 0.15337 0.15697 0.15892 0.16037 0.17153 0.18023 0.31336 0.41890 0.45126 0.46547 0.48888 0.49121 0.50258 0.50598 0.51388 0.53022 0.54277 0.55294 0.55345 0.55470 0.55531 0.55593 0.55624 0.56706 0.69087 -3.31629720e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.81940 1.81958 3.32161 1.90475 3.00394 1.82132 3.61367 1.84015 1.85159 1.81728 3.03145 2.12316 1.87288 2.44788 3.27053 1.85234 3.49592 3.51370 1.84580 1.81856 1.81836 3.13320 1.83887 1.89024 3.66650 1.82214 1.85350 3.49368 1.82171 1.88176 1.86144 2.22404 2.19555 2.67854 1.86745 2.14138 2.18570 1.89392 1.87183 1.88512 2.83050 2.11842 1.86764 2.13545 1.78279 1.54691 1.97557 2.81962 1.95993 2.18466 1.89684 2.73472 1.88353 1.95048 2.22746 1.90455 2.10427 1.92585 2.56836 1.79171 2.05367 1.81401 2.10047 1.80444 1.86556 2.71908 1.63284 2.10787 1.90043 2.14848 1.75508 1.87873 2.94229 3.16004 3.03237 3.15147 2.98914 3.10315 3.12428 3.16841 3.18260 3.38646 -1.48058 1.24796 1.57210 -1.98255 -2.23683 1.80055 0.42088 -1.82491 0.87633 -1.46310 -1.09624 2.84751 2.58122 0.50783 -1.47209 2.65190 0.12000 -1.50623 2.52280 0.48590 -1.76826 1.26513 -0.77305 0.34631 2.65642 -1.44148 -2.88589 -0.64282 0.99366 3.07835 0.86234 -0.92897 -1.57807 2.35552 0.29764 0.63529 3.12648 0.99284 -0.64977 -2.89862 -1.34513 -2.98773 1.04660 0.20286 2.55268 1.05824 -2.90236 -0.82476 -0.73250 1.13371 -2.91626 -0.65418 -2.93572 1.26512 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00019 0.00002 -0.00005 0.00001 0.00008 -0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00023 0.00004 -0.00025 -0.00041 0.00003 0.00001 0.00000 -0.00007 0.00000 0.00002 -0.00009 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00004 0.00004 -0.00006 0.00013 0.00003 0.00015 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 -0.00012 0.00010 0.00022 -0.00012 -0.00004 -0.00002 -0.00006 -0.00003 0.00004 0.00010 -0.00012 0.00010 -0.00011 0.00001 0.00004 0.00008 -0.00009 0.00009 -0.00005 0.00005 -0.00001 -0.00000 0.00009 -0.00004 -0.00006 0.00014 -0.00004 0.00004 -0.00001 -0.00001 -0.00008 -0.00000 0.00016 -0.00003 -0.00004 -0.00001 -0.00011 -0.00005 0.00016 0.00008 0.00063 -0.00091 -0.00036 0.00021 0.00023 0.00080 0.00083 -0.00002 0.00014 0.00004 0.00019 0.00059 0.00050 0.00058 -0.00042 -0.00055 -0.00015 -0.00015 -0.00021 -0.00021 -0.00002 0.00006 -0.00005 -0.00017 -0.00010 0.00099 0.00101 0.00126 0.00017 0.00011 -0.00008 -0.00115 -0.00119 -0.00120 -0.00012 -0.00027 0.00007 0.00012 0.00018 -0.00006 -0.00000 0.00006 0.00052 0.00047 -0.00043 -0.00036 -0.00034 -0.00001 -0.00013 -0.00009 0.00013 0.00027 0.00027 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00009 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00000 0.00012 -0.00005 -0.00001 0.00000 0.00008 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00003 -0.00009 -0.00001 -0.00001 -0.00009 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00002 0.00007 0.00009 0.00000 0.00009 -0.00001 -0.00004 -0.00004 0.00005 -0.00004 0.00001 -0.00007 0.00008 0.00003 0.00011 -0.00008 0.00003 0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00004 0.00001 0.00004 -0.00013 -0.00011 -0.00001 0.00006 0.00002 0.00020 -0.00005 0.00000 0.00001 -0.00019 0.00068 0.00049 -0.00002 -0.00004 -0.00023 -0.00025 0.00028 0.00026 0.00014 0.00012 0.00009 0.00009 0.00012 -0.00013 -0.00010 -0.00005 -0.00002 0.00003 0.00006 -0.00008 -0.00018 0.00010 0.00007 0.00012 0.00010 0.00017 0.00020 0.00030 0.00017 0.00019 -0.00023 -0.00022 -0.00022 -0.00029 -0.00022 -0.00003 -0.00002 -0.00002 0.00006 0.00007 0.00006 0.00002 0.00003 -0.00006 -0.00011 -0.00008 0.00002 0.00001 0.00004 0.00003 0.00009 0.00005 0.00000 0.00000 0.00016 0.00001 -0.00005 0.00000 0.00016 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00011 0.00018 0.00003 -0.00025 -0.00033 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00018 0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00010 0.00002 0.00011 0.00003 -0.00002 0.00004 0.00007 -0.00002 0.00005 0.00001 -0.00016 0.00006 0.00027 -0.00017 -0.00003 -0.00009 0.00002 -0.00000 0.00015 0.00002 -0.00009 0.00012 -0.00004 -0.00002 0.00003 0.00008 -0.00012 0.00006 -0.00003 0.00007 0.00000 0.00000 0.00009 -0.00005 -0.00009 0.00016 -0.00004 0.00003 0.00003 -0.00000 -0.00004 -0.00013 0.00004 -0.00004 0.00002 0.00000 0.00009 -0.00010 0.00016 0.00008 0.00044 -0.00023 0.00013 0.00019 0.00019 0.00057 0.00057 0.00026 0.00040 0.00018 0.00031 0.00068 0.00059 0.00070 -0.00054 -0.00065 -0.00021 -0.00018 -0.00018 -0.00015 -0.00010 -0.00013 0.00005 -0.00011 0.00001 0.00109 0.00118 0.00147 0.00047 0.00028 0.00011 -0.00138 -0.00141 -0.00143 -0.00041 -0.00049 0.00003 0.00010 0.00015 0.00000 0.00007 0.00012 0.00053 0.00050 -0.00049 -0.00047 -0.00042 0.00001 -0.00013 -0.00005 0.00016 0.00036 0.00032 1.81940 1.81958 3.32177 1.90475 3.00390 1.82132 3.61383 1.84014 1.85157 1.81728 3.03145 2.12314 1.87287 2.44799 3.27071 1.85237 3.49566 3.51336 1.84581 1.81856 1.81836 3.13318 1.83888 1.89023 3.66632 1.82214 1.85350 3.49364 1.82171 1.88176 1.86143 2.22408 2.19551 2.67864 1.86747 2.14148 2.18573 1.89390 1.87187 1.88519 2.83048 2.11846 1.86765 2.13529 1.78285 1.54718 1.97540 2.81959 1.95984 2.18468 1.89684 2.73487 1.88355 1.95038 2.22758 1.90451 2.10425 1.92588 2.56844 1.79160 2.05372 1.81398 2.10054 1.80444 1.86556 2.71917 1.63279 2.10778 1.90059 2.14844 1.75511 1.87875 2.94229 3.16000 3.03223 3.15152 2.98910 3.10317 3.12428 3.16850 3.18250 3.38663 -1.48050 1.24840 1.57187 -1.98242 -2.23664 1.80075 0.42145 -1.82434 0.87660 -1.46270 -1.09607 2.84782 2.58189 0.50842 -1.47139 2.65136 0.11935 -1.50643 2.52262 0.48572 -1.76841 1.26503 -0.77318 0.34636 2.65631 -1.44146 -2.88480 -0.64163 0.99513 3.07882 0.86262 -0.92886 -1.57945 2.35411 0.29622 0.63488 3.12599 0.99287 -0.64967 -2.89846 -1.34513 -2.98767 1.04672 0.20340 2.55318 1.05775 -2.90283 -0.82518 -0.73249 1.13358 -2.91631 -0.65401 -2.93536 1.26544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000883 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.523147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 20 22 22 24 25 25 2 3 8 9 15 13 13 17 8 11 21 10 12 19 25 14 16 22 16 28 18 27 20 21 22 23 24 25 26 27 0.9628 0.9629 1.7577 1.0079 1.5896 0.9638 1.9123 0.9738 0.9798 0.9617 1.6042 1.1235 0.9911 1.2954 1.7307 0.9802 1.85 1.8594 0.9768 0.9623 0.9622 1.658 0.9731 1.0003 1.9402 0.9642 0.9808 1.8488 0.964 0.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 13 8 8 11 4 4 10 9 5 5 5 6 6 14 13 4 4 16 13 6 6 18 10 10 20 19 14 14 14 20 20 23 22 12 12 12 24 24 26 1 1 1 6 7 7 7 9 9 9 12 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 25 25 25 3 8 8 17 11 21 21 10 12 12 25 6 14 16 14 16 16 22 16 28 28 15 18 27 27 20 21 21 22 20 23 24 23 24 24 25 24 26 27 26 27 27 106.6528 127.4283 125.7955 153.469 106.9968 122.692 125.2315 108.5139 107.2478 108.0097 162.1759 121.3764 107.0079 122.3523 102.1461 88.6315 113.192 161.552 112.2959 125.1717 108.6809 156.6878 107.9185 111.754 127.6241 109.1225 120.566 110.3428 147.156 102.6577 117.6663 103.9349 120.3482 103.387 106.8887 155.792 93.5547 120.7722 108.8867 123.0986 100.5586 107.6431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 1 9 7 17 9 1 9 7 4 8 10 21 27 4 8 10 21 15 7 19 19 25 15 7 19 19 22 5 5 26 4 22 5 5 26 -1 -1 -1 -1 -1 -2 -2 -2 -2 168.5807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.057 173.7418 180.5661 171.2652 177.7975 179.008 181.5363 182.3495 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 8 8 11 11 10 10 12 12 17 17 17 13 13 4 4 12 12 4 10 9 9 9 5 6 16 5 6 14 13 13 13 4 28 6 6 6 18 18 18 10 21 19 19 19 14 20 23 22 22 1 1 1 1 7 7 7 7 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240887047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7983,-.1943,1.7914;-5.9403,-.1726,2.7434;-6.5595,-.6433,1.409;1.2934,.7965,1.3276;2.3387,-3.0515,-.2661;3.5206,-.9189,-1.0144;-3.7523,.9469,.3755;-4.4748,.5327,.8918;.6482,1.38,.8185;-.3016,.8027,.6543;-4.0092,1.8595,.2146;1.0531,1.5622,-.0675;2.2196,-2.0951,-.2525;1.4236,-1.8977,-.7893;2.3065,-.3046,1.8645;2.3078,-1.1087,1.31;3.7977,-.1037,-1.4693;4.6966,.0991,-1.1921;-1.3137,.0338,.4048;-1.1445,-.4593,-.4169;-2.244,.4015,.4044;.144,-.9744,-1.7729;-.1522,-1.3669,-2.6023;.5855,-.1284,-1.9997;1.6287,1.3657,-1.6879;1.6675,2.116,-2.2919;2.5346,.9532,-1.6603;2.4051,-.5651,2.7856; 0.000000 0.962786 0.000000 0.962878 1.544482 0.000000 7.175606 7.434409 7.984196 0.000000 8.866113 9.267580 9.369271 4.294098 0.000000 9.759112 10.207254 10.370997 3.658986 2.550468 0.000000 2.737365 3.412822 3.387788 5.136960 7.314318 7.636007 0.000000 1.757721 2.464469 2.448786 5.790655 7.785335 8.346719 0.979818 0.000000 6.706925 7.037377 7.509553 1.007950 4.865373 4.110358 4.443923 5.193122 0.000000 5.700974 6.091876 6.466979 1.731320 4.761658 4.511982 3.464952 4.188667 1.123528 0.000000 3.147294 3.775373 3.767585 5.521505 8.040229 8.119638 0.961663 1.560678 4.720869 3.880295 0.000000 7.313237 7.734300 8.062039 1.609536 4.793535 3.625013 4.864896 5.704225 0.991085 1.712632 5.078935 0.000000 8.489885 8.902631 9.052144 3.422882 0.963801 1.912270 6.731460 7.282220 3.961421 3.946729 7.392989 3.843311 0.000000 7.856006 8.347622 8.374665 3.428784 1.562822 2.325164 6.019807 6.597252 3.732166 3.514588 6.681279 3.553695 0.980217 0.000000 8.105937 8.294630 8.884164 1.589617 3.476476 3.184261 6.363385 6.901716 2.584902 3.081075 6.877091 2.964535 2.774036 3.218678 0.000000 8.171747 8.423962 8.880062 2.158486 2.501899 2.628717 6.467154 6.990949 3.031415 3.300424 7.065107 3.256645 1.849959 2.410689 0.976755 0.000000 10.135336 10.610472 10.763288 3.860709 3.502264 0.973766 7.842873 8.626419 4.165936 4.704899 8.224273 3.503296 2.817272 3.052469 3.657639 3.309814 0.000000 10.914665 11.344847 11.576514 4.291477 4.042642 1.565463 8.634800 9.415131 4.698106 5.374559 8.992705 4.084093 3.439879 3.855116 3.900980 3.664080 0.962235 0.000000 4.699589 5.188160 5.383751 2.868881 4.827980 5.127652 2.604083 3.237044 2.415086 1.295362 3.261159 2.856782 4.177216 3.556572 3.918097 3.903909 5.445969 6.219172 0.000000 5.157923 5.750566 5.717453 3.250202 4.344543 4.725677 3.066883 3.713140 2.850108 1.857611 3.739269 3.006377 3.744412 2.966944 4.139843 3.914425 5.065611 5.918736 0.973089 0.000000 3.861605 4.411733 4.552403 3.677159 5.776983 6.081699 1.604172 2.287212 3.081201 1.999082 2.297399 3.527181 5.156404 4.490196 4.830889 4.880555 6.345756 7.128218 1.000273 1.619937 0.000000 6.973060 7.619627 7.427698 3.751067 3.376582 3.461213 4.846476 5.541242 3.537347 3.041073 5.406516 3.188919 2.806408 1.859368 4.284359 3.768914 3.768331 4.713377 2.807812 1.940226 3.512279 0.000000 7.249685 7.969019 7.593907 4.713246 3.807907 4.026397 5.213643 5.873872 4.459632 3.916040 5.763798 4.056823 3.417247 2.460068 5.208287 4.628715 4.299039 5.258229 3.514813 2.566069 4.067322 0.964234 0.000000 7.424901 8.067506 7.933136 3.525273 3.824019 3.195389 5.061054 5.865503 3.197085 2.949151 5.474128 2.609604 3.096934 2.301665 4.233745 3.857666 3.255853 4.195851 3.068349 2.368061 3.750489 0.980832 1.562462 0.000000 8.348613 8.904629 8.981819 3.087013 4.694332 3.041716 5.778252 6.678407 2.691357 3.086844 5.970704 1.730691 3.793002 3.391031 3.983497 3.946049 2.628998 3.355880 3.848517 3.554850 4.506099 2.772682 3.387514 1.848777 0.000000 8.817564 9.405899 9.433673 3.870659 5.590793 3.778386 6.152762 7.097229 3.354873 3.779150 6.210763 2.373143 4.711443 4.292666 4.852078 4.876740 3.184571 3.801659 4.527205 4.249202 5.050687 3.484441 3.941941 2.508743 0.964010 0.000000 9.092245 9.616905 9.729973 3.239307 4.244947 2.212239 6.608341 7.471415 3.144080 3.663905 6.867208 2.258893 3.372483 3.181299 3.749428 3.622988 1.658018 2.371252 4.463169 4.132509 5.234741 3.073035 3.672812 2.254830 0.995786 1.582024 0.000000 8.271728 8.354736 9.069954 2.283713 3.936935 3.976191 6.782907 7.219715 3.277093 3.706692 7.323408 3.807049 3.406690 3.939390 0.962341 1.575528 4.500788 4.638337 4.456053 4.781911 5.312066 5.104899 6.017673 5.138140 4.933831 5.789058 4.699838 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:-6.0102,.5272,.463;-6.3828,1.3516,.1336;-6.6192,.1969,1.1317;.8862,1.163,-1.4145;2.5695,1.3778,2.5301;3.7397,.1374,.6335;-3.7684,-.7705,-.422;-4.5632,-.2933,-.1049;.3448,.3533,-1.6738;-.4907,.2305,-.9328;-4.044,-1.3108,-1.1683;.9405,-.4351,-1.5975;2.3811,1.0068,1.6608;1.7289,.2868,1.7916;1.8143,2.2664,-.745;2.0105,2.0673,.1909;4.0596,-.5246,-.0049;4.8455,-.1691,-.4314;-1.3515,.09,.0249;-.9502,-.4338,.74;-2.2775,-.2358,-.1672;.666,-1.2075,1.4842;.612,-1.8699,2.1829;1.0865,-1.6417,.7118;1.909,-1.7111,-.9425;2.0399,-2.5316,-1.4313;2.8081,-1.3488,-.7146;1.7024,3.2174,-.8409; 1.2415627 0.2993343 0.2915972 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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 -1.58589403e+00 -3.43718575e-01 6.77087288e-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 0.003181515 0.000889399 -0.001053057 -0.001033271 -0.001523652 0.003682842 -0.003404455 -0.000059401 -0.002443147 -0.000335254 0.001220981 -0.000269124 0.000641792 -0.003497483 0.000165744 -0.000337778 -0.003518659 0.001557436 0.000462034 -0.000774622 -0.000476366 -0.001424431 -0.000230598 0.000238521 0.001703488 0.001125989 0.000815434 -0.001153403 -0.000717008 -0.000279725 -0.000802377 0.003396992 0.000554885 0.000546768 0.000551381 -0.001328409 0.002455360 0.004682478 0.000888240 -0.003855981 -0.000290132 -0.001818533 -0.000335408 0.002268198 -0.001066629 0.000350046 -0.003544603 -0.001724644 -0.001115127 0.000677054 -0.001496147 0.002987775 0.001128820 0.001919845 -0.000924934 -0.000925455 0.000177896 -0.000162950 -0.000535650 -0.000211402 0.001497006 -0.001300718 0.000020512 0.001444701 -0.000789892 0.003835597 -0.001288377 -0.001591218 -0.002522739 0.000336958 0.001846376 -0.001573636 -0.001814302 -0.000400453 0.002381332 -0.000318333 0.002151107 -0.002285724 0.001047931 0.000438558 -0.001070827 0.001651009 -0.000677793 0.003381825 0.004682478 0.001771587 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.656980277185 -688.656980996901 -0.000000719717 -688.656981001402 -0.000000004500 -688.656981004806 -0.000000003404 -688.656981005248 -0.000000000442 -688.656981005260 -0.000000000011 -688.656981005 6 6.864503548882e+02 -2.766100185616e+03 8.161863923548e+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) PT23107.300S Tue Aug 1 12:41:48 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 -0.608909 0.306009 0.305825 0.439972 0.327159 0.319938 -0.723552 0.476869 -0.642729 0.487785 0.299926 0.345488 -0.683319 0.347273 -0.667539 0.361538 -0.547223 0.276776 -0.670759 0.382825 0.524662 -0.671366 0.329115 0.362406 -0.779139 0.333930 0.442900 0.324138 1.00000 -19.29361 -19.28026 -19.27621 -19.27532 -19.26405 -19.26276 -19.25672 -19.25509 -19.24125 -1.20203 -1.17359 -1.16376 -1.16248 -1.15291 -1.14773 -1.14461 -1.14084 -1.12547 -0.70572 -0.70259 -0.70053 -0.68756 -0.68616 -0.68099 -0.67886 -0.66846 -0.66529 -0.65759 -0.58434 -0.56811 -0.55770 -0.54440 -0.54033 -0.52671 -0.51966 -0.50624 -0.48706 -0.48123 -0.47599 -0.47120 -0.46367 -0.46003 -0.45090 -0.44630 -0.43878 -0.12917 -0.09493 -0.08944 -0.08365 -0.07239 -0.05722 -0.05429 -0.02756 -0.01669 -0.01342 -0.00318 0.00245 0.00875 0.01313 0.01574 0.02193 0.02761 0.03441 0.03848 0.04061 0.04511 0.05433 0.05925 0.06939 0.07474 0.08350 0.08580 0.09820 0.09933 0.10727 0.10997 0.11308 0.12190 0.12441 0.12846 0.13644 0.13996 0.14802 0.15342 0.15844 0.15972 0.16388 0.18156 0.18509 0.18813 0.19055 0.21006 0.21752 0.23054 0.23867 0.27424 0.28244 0.30970 0.31670 0.33890 0.37463 0.38259 0.39095 0.39304 0.39579 0.40014 0.40359 0.41406 0.42496 0.42851 0.43949 0.46066 0.47211 0.47863 0.48452 0.49499 0.51443 0.53364 0.56412 0.74648 0.77622 0.79182 0.80501 0.81303 0.83257 0.84662 0.84945 0.85988 0.87272 0.88217 0.88895 0.89082 0.89570 0.90480 0.91365 0.91939 0.92940 0.93191 0.94341 0.94486 0.94957 0.96133 0.97447 0.97963 0.99234 1.00844 1.06301 1.10756 1.12677 1.13442 1.13624 1.14481 1.15010 1.16768 1.16909 1.18228 1.19236 1.19287 1.20759 1.22979 1.25603 1.26128 1.27581 1.28620 1.30663 1.32240 1.32387 1.33230 1.35624 1.37597 1.38492 1.38848 1.41133 1.42706 1.43993 1.45685 1.47520 1.48829 1.49833 1.51106 1.53485 1.55674 1.57462 1.58579 1.61323 1.62758 1.63744 1.67285 1.68058 1.73517 1.76438 1.80157 1.85843 1.88343 1.89330 1.89700 1.89954 1.90553 1.91736 1.96955 2.02419 2.04968 2.10116 2.11328 2.12471 2.13282 2.16313 2.18164 2.20327 2.21172 2.23956 2.26224 2.27677 2.33585 2.34172 2.34503 2.38354 2.39243 2.41336 2.43628 2.48124 2.50604 2.51485 2.56570 2.57949 2.59107 2.61538 2.65565 2.67139 2.71322 2.72587 2.93111 2.94736 2.95151 2.95302 2.99361 2.99811 3.00438 3.00986 3.01301 3.01484 3.01722 3.02533 3.04070 3.05003 3.06587 3.10804 3.13586 3.15213 3.15810 3.17212 3.18045 3.18674 3.19282 3.21166 3.23158 3.24009 3.48875 3.54513 3.56757 3.57386 3.58271 3.59263 3.59606 3.60318 3.61814 3.69435 3.72817 3.73837 3.76544 3.77264 3.77396 3.78226 3.78909 3.80729 3.81690 4.81114 4.82547 4.84119 4.84685 4.85005 4.86681 4.87768 4.91217 4.97232 5.17484 5.21531 5.24038 5.25267 5.27523 5.29692 5.33343 5.33924 5.49635 5.49795 5.51073 5.52444 5.53573 5.54648 5.55740 5.55962 5.60575 5.80015 49.72248 49.73811 49.74107 49.76174 49.76378 49.77722 49.78459 49.80416 49.82294 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 -0.617976 0.305699 0.303858 0.447001 0.324876 0.352994 -0.733455 0.465948 -0.571024 0.491698 0.295202 0.378334 -0.668435 0.345114 -0.655981 0.361319 -0.630005 0.304668 -0.753324 0.355664 0.542675 -0.646965 0.323244 0.334761 -0.743172 0.335606 0.423618 0.328060 1.00000 -5.18290172e-01 -1.19394531e-02 6.96917821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3174 -0.0303 1.7714 2.2078 22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062 40.8759 -16.1831 -24.6928 -0.7611 -0.9778 3.7062 -305.0435 16.7503 35.7202 15.1369 54.9945 24.3018 10.4112 -10.6638 -8.6254 11.7380 -125.8402 -310.0707 -358.2908 -254.5846 -343.3440 6.0480 -5.3400 48.3474 21.8597 -481.8986 -475.0365 -95.8532 82.6828 2.9551 24.2789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.656981 6.895E-9 1.125E-5 27.2735746,-15.4201095,-11.8534651,-3.4209607,-11.2558698,-3.414667 C01 [X(H19O9)] -0.6138342 -0.6014003 -0.1264394 -0.000008740 -0.000001700 0.000001895 0.000001786 0.000000172 -0.000006095 0.000005836 0.000001252 0.000003814 -0.000015964 0.000012752 -0.000010780 -0.000005658 0.000003901 0.000000370 0.000000344 0.000012860 -0.000009319 -0.000011080 0.000004599 0.000003058 0.000010306 0.000001436 -0.000003631 0.000041045 -0.000010868 0.000006302 -0.000005813 0.000009819 0.000010453 0.000006188 -0.000007061 0.000000340 -0.000013211 0.000007391 -0.000005059 0.000021639 -0.000008417 -0.000009626 -0.000027289 -0.000000252 0.000026126 -0.000006171 -0.000019049 0.000010710 0.000007967 0.000021564 -0.000000871 0.000009302 0.000002963 0.000001500 -0.000005229 -0.000008765 0.000002481 -0.000026416 -0.000023546 -0.000015898 0.000009970 0.000002829 0.000001759 0.000003252 0.000005332 0.000009337 -0.000001267 -0.000011132 -0.000016223 0.000006510 0.000000724 0.000004727 0.000001847 0.000006860 0.000002396 0.000027106 -0.000000106 -0.000003465 -0.000003439 -0.000004023 0.000005462 -0.000021903 -0.000000522 -0.000001730 -0.000000917 0.000000990 -0.000008031 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:-5.7983,-.1943,1.7914;-5.9403,-.1726,2.7434;-6.5595,-.6433,1.409;1.2934,.7965,1.3276;2.3387,-3.0515,-.2661;3.5206,-.9189,-1.0144;-3.7523,.9469,.3755;-4.4748,.5327,.8918;.6482,1.38,.8185;-.3016,.8027,.6543;-4.0092,1.8595,.2146;1.0531,1.5622,-.0675;2.2196,-2.0951,-.2525;1.4236,-1.8977,-.7893;2.3065,-.3046,1.8645;2.3078,-1.1087,1.31;3.7977,-.1037,-1.4693;4.6966,.0991,-1.1921;-1.3137,.0338,.4048;-1.1445,-.4593,-.4169;-2.244,.4015,.4044;.144,-.9744,-1.7729;-.1522,-1.3669,-2.6023;.5855,-.1284,-1.9997;1.6287,1.3657,-1.6879;1.6675,2.116,-2.2919;2.5346,.9532,-1.6603;2.4051,-.5651,2.7856; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization basicity/ CONF198 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7983,-.1943,1.7914;-5.9403,-.1726,2.7434;-6.5595,-.6433,1.409;1.2934,.7965,1.3276;2.3387,-3.0515,-.2661;3.5206,-.9189,-1.0144;-3.7523,.9469,.3755;-4.4748,.5327,.8918;.6482,1.38,.8185;-.3016,.8027,.6543;-4.0092,1.8595,.2146;1.0531,1.5622,-.0675;2.2196,-2.0951,-.2525;1.4236,-1.8977,-.7893;2.3065,-.3046,1.8645;2.3078,-1.1087,1.31;3.7977,-.1037,-1.4693;4.6966,.0991,-1.1921;-1.3137,.0338,.4048;-1.1445,-.4593,-.4169;-2.244,.4015,.4044;.144,-.9744,-1.7729;-.1522,-1.3669,-2.6023;.5855,-.1284,-1.9997;1.6287,1.3657,-1.6879;1.6675,2.116,-2.2919;2.5346,.9532,-1.6603;2.4051,-.5651,2.7856; Optimization basicity/ CONF198 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF198/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 20 22 22 24 25 25 2 3 8 9 15 13 13 17 8 11 21 10 12 19 25 14 16 22 16 28 18 27 20 21 22 23 24 25 26 27 0.9628 0.9629 1.7577 1.0079 1.5896 0.9638 1.9123 0.9738 0.9798 0.9617 1.6042 1.1235 0.9911 1.2954 1.7307 0.9802 1.85 1.8594 0.9768 0.9623 0.9622 1.658 0.9731 1.0003 1.9402 0.9642 0.9808 1.8488 0.964 0.9958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 13 8 8 11 4 4 10 9 5 5 5 6 6 14 13 4 4 16 13 6 6 18 10 10 20 19 14 14 14 20 20 23 22 12 12 12 24 24 26 1 1 1 6 7 7 7 9 9 9 12 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 25 25 25 3 8 8 17 11 21 21 10 12 12 25 6 14 16 14 16 16 22 16 28 28 15 18 27 27 20 21 21 22 20 23 24 23 24 24 25 24 26 27 26 27 27 106.6528 127.4283 125.7955 153.469 106.9968 122.692 125.2315 108.5139 107.2478 108.0097 162.1759 121.3764 107.0079 122.3523 102.1461 88.6315 113.192 161.552 112.2959 125.1717 108.6809 156.6878 107.9185 111.754 127.6241 109.1225 120.566 110.3428 147.156 102.6577 117.6663 103.9349 120.3482 103.387 106.8887 155.792 93.5547 120.7722 108.8867 123.0986 100.5586 107.6431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 1 9 7 17 9 1 9 7 17 4 8 10 21 27 4 8 10 21 27 15 7 19 19 25 15 7 19 19 25 22 5 5 26 4 22 5 5 26 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.5807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.057 173.7418 180.5661 171.2652 177.7975 179.008 181.5363 182.3495 194.0301 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 8 8 11 11 10 10 12 12 17 17 17 13 13 4 4 12 12 4 10 9 9 9 5 6 16 5 6 14 13 13 13 4 28 6 6 6 18 18 18 10 21 19 19 19 14 20 23 22 22 22 1 1 1 1 7 7 7 7 9 9 9 9 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 20 20 20 22 22 22 24 24 24 7 7 7 7 19 19 19 19 15 15 15 15 13 13 13 17 17 19 19 19 19 12 12 25 25 25 14 14 14 16 16 16 22 22 22 16 16 25 25 25 25 25 25 20 20 22 22 22 24 24 24 25 25 25 11 21 11 21 10 20 10 20 16 28 16 28 5 14 16 18 27 20 21 20 21 25 25 24 26 27 22 22 22 15 15 15 20 23 24 13 13 12 24 26 12 24 26 22 22 14 23 24 25 25 25 12 26 27 -84.831 71.5026 90.0747 -113.5917 -128.1611 103.1641 24.1149 -104.5599 50.2101 -83.8296 -62.8102 163.1501 147.8929 29.0964 -84.3446 151.9426 6.8755 -86.3005 144.5456 27.8401 -101.3138 72.4864 -44.2925 19.8422 152.2017 -82.5906 -165.3493 -36.8306 56.9326 176.3765 49.4084 -53.2263 -90.4166 134.9612 17.0538 36.3995 179.134 56.8853 -37.2289 -166.0787 -77.0704 -171.1845 59.9657 11.6232 146.2577 60.6329 -166.2932 -47.2554 -41.9689 64.9565 -167.0893 -37.4815 -168.2043 72.4859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00024 0.00037 0.00039 0.00048 0.00057 0.00061 0.00080 0.00083 0.00097 0.00113 0.00145 0.00164 0.00247 0.00334 0.00406 0.00503 0.00546 0.00617 0.00687 0.00714 0.00799 0.00843 0.00905 0.00933 0.01025 0.01106 0.01123 0.01239 0.01275 0.01356 0.01416 0.01441 0.01482 0.01628 0.01673 0.01717 0.01759 0.01880 0.02020 0.02035 0.02173 0.02438 0.02561 0.02745 0.02869 0.02998 0.03359 0.03926 0.04613 0.05655 0.06019 0.06071 0.06137 0.06514 0.06974 0.07229 0.07774 0.09298 0.10312 0.23859 0.37300 0.39717 0.41254 0.42040 0.43349 0.45438 0.46234 0.47633 0.47943 0.48622 0.53270 0.53365 0.53448 0.53570 0.53970 0.54004 0.54132 0.54222 Angle between quadratic step and forces= 79.57 degrees. 1 2 0.00065691 0.00000094 0.00000174 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.81940 1.81958 3.32161 1.90475 3.00394 1.82132 3.61367 1.84015 1.85159 1.81728 3.03145 2.12316 1.87288 2.44788 3.27053 1.85234 3.49592 3.51370 1.84580 1.81856 1.81836 3.13320 1.83887 1.89024 3.66650 1.82214 1.85350 3.49368 1.82171 1.88176 1.86144 2.22404 2.19555 2.67854 1.86745 2.14138 2.18570 1.89392 1.87183 1.88512 2.83050 2.11842 1.86764 2.13545 1.78279 1.54691 1.97557 2.81962 1.95993 2.18466 1.89684 2.73472 1.88353 1.95048 2.22746 1.90455 2.10427 1.92585 2.56836 1.79171 2.05367 1.81401 2.10047 1.80444 1.86556 2.71908 1.63284 2.10787 1.90043 2.14848 1.75508 1.87873 2.94229 3.16004 3.03237 3.15147 2.98914 3.10315 3.12428 3.16841 3.18260 3.38646 -1.48058 1.24796 1.57210 -1.98255 -2.23683 1.80055 0.42088 -1.82491 0.87633 -1.46310 -1.09624 2.84751 2.58122 0.50783 -1.47209 2.65190 0.12000 -1.50623 2.52280 0.48590 -1.76826 1.26513 -0.77305 0.34631 2.65642 -1.44148 -2.88589 -0.64282 0.99366 3.07835 0.86234 -0.92897 -1.57807 2.35552 0.29764 0.63529 3.12648 0.99284 -0.64977 -2.89862 -1.34513 -2.98773 1.04660 0.20286 2.55268 1.05824 -2.90236 -0.82476 -0.73250 1.13371 -2.91626 -0.65418 -2.93572 1.26512 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 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-0.00015 0.00011 0.00030 0.00003 0.00028 0.00048 0.00129 0.00092 -0.00097 -0.00144 -0.00093 0.00080 -0.00004 0.00089 -0.00009 0.00026 0.00041 -0.00001 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00010 -0.00003 -0.00003 -0.00002 -0.00007 -0.00010 0.00002 0.00038 -0.00020 0.00001 -0.00011 0.00014 -0.00003 -0.00002 -0.00001 0.00009 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00010 -0.00001 -0.00006 0.00001 -0.00005 0.00014 0.00045 0.00004 0.00012 -0.00003 0.00001 0.00013 0.00007 0.00014 0.00045 -0.00005 -0.00025 0.00034 0.00035 -0.00071 -0.00026 -0.00009 0.00035 0.00002 0.00068 -0.00009 -0.00033 0.00035 -0.00003 -0.00031 0.00009 -0.00010 -0.00086 -0.00017 0.00020 0.00076 0.00006 0.00001 0.00012 -0.00019 -0.00014 0.00056 0.00003 -0.00025 0.00003 -0.00001 0.00016 -0.00010 -0.00013 0.00019 0.00010 -0.00002 0.00018 -0.00017 0.00016 0.00016 0.00046 0.00185 0.00215 -0.00005 0.00024 0.00030 0.00058 0.00098 0.00072 0.00084 0.00059 0.00225 0.00177 0.00240 -0.00207 -0.00213 -0.00076 -0.00056 -0.00061 -0.00041 -0.00099 -0.00110 0.00126 0.00105 0.00152 0.00534 0.00604 0.00640 0.00361 0.00289 0.00242 -0.00686 -0.00695 -0.00701 -0.00334 -0.00288 -0.00015 0.00011 0.00030 0.00003 0.00028 0.00048 0.00129 0.00092 -0.00097 -0.00144 -0.00093 0.00080 -0.00004 0.00089 -0.00009 0.00026 0.00041 1.81939 1.81956 3.32167 1.90470 3.00392 1.82131 3.61377 1.84013 1.85156 1.81726 3.03138 2.12306 1.87290 2.44826 3.27033 1.85235 3.49580 3.51384 1.84577 1.81854 1.81835 3.13329 1.83886 1.89023 3.66646 1.82212 1.85351 3.49378 1.82170 1.88171 1.86145 2.22399 2.19569 2.67899 1.86749 2.14150 2.18568 1.89394 1.87196 1.88520 2.83065 2.11887 1.86759 2.13520 1.78313 1.54726 1.97486 2.81935 1.95984 2.18501 1.89686 2.73540 1.88345 1.95014 2.22781 1.90452 2.10396 1.92594 2.56826 1.79085 2.05349 1.81421 2.10123 1.80451 1.86557 2.71921 1.63265 2.10774 1.90099 2.14850 1.75483 1.87876 2.94228 3.16020 3.03227 3.15134 2.98933 3.10325 3.12426 3.16859 3.18243 3.38662 -1.48042 1.24842 1.57395 -1.98040 -2.23688 1.80079 0.42118 -1.82433 0.87731 -1.46238 -1.09541 2.84809 2.58347 0.50960 -1.46969 2.64983 0.11787 -1.50699 2.52224 0.48529 -1.76867 1.26414 -0.77416 0.34757 2.65747 -1.43996 -2.88055 -0.63678 1.00006 3.08197 0.86522 -0.92656 -1.58492 2.34857 0.29064 0.63195 3.12360 0.99269 -0.64966 -2.89832 -1.34510 -2.98745 1.04708 0.20415 2.55360 1.05727 -2.90381 -0.82569 -0.73169 1.13366 -2.91537 -0.65426 -2.93546 1.26553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002329 0.000657 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.706163e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 574.8296714427 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) -0.0232140744 0.000000 0.962786 0.000000 0.962878 1.544482 0.000000 7.175606 7.434409 7.984196 0.000000 8.866113 9.267580 9.369271 4.294098 0.000000 9.759112 10.207254 10.370997 3.658986 2.550468 0.000000 2.737365 3.412822 3.387788 5.136960 7.314318 7.636007 0.000000 1.757721 2.464469 2.448786 5.790655 7.785335 8.346719 0.979818 0.000000 6.706925 7.037377 7.509553 1.007950 4.865373 4.110358 4.443923 5.193122 0.000000 5.700974 6.091876 6.466979 1.731320 4.761658 4.511982 3.464952 4.188667 1.123528 0.000000 3.147294 3.775373 3.767585 5.521505 8.040229 8.119638 0.961663 1.560678 4.720869 3.880295 0.000000 7.313237 7.734300 8.062039 1.609536 4.793535 3.625013 4.864896 5.704225 0.991085 1.712632 5.078935 0.000000 8.489885 8.902631 9.052144 3.422882 0.963801 1.912270 6.731460 7.282220 3.961421 3.946729 7.392989 3.843311 0.000000 7.856006 8.347622 8.374665 3.428784 1.562822 2.325164 6.019807 6.597252 3.732166 3.514588 6.681279 3.553695 0.980217 0.000000 8.105937 8.294630 8.884164 1.589617 3.476476 3.184261 6.363385 6.901716 2.584902 3.081075 6.877091 2.964535 2.774036 3.218678 0.000000 8.171747 8.423962 8.880062 2.158486 2.501899 2.628717 6.467154 6.990949 3.031415 3.300424 7.065107 3.256645 1.849959 2.410689 0.976755 0.000000 10.135336 10.610472 10.763288 3.860709 3.502264 0.973766 7.842873 8.626419 4.165936 4.704899 8.224273 3.503296 2.817272 3.052469 3.657639 3.309814 0.000000 10.914665 11.344847 11.576514 4.291477 4.042642 1.565463 8.634800 9.415131 4.698106 5.374559 8.992705 4.084093 3.439879 3.855116 3.900980 3.664080 0.962235 0.000000 4.699589 5.188160 5.383751 2.868881 4.827980 5.127652 2.604083 3.237044 2.415086 1.295362 3.261159 2.856782 4.177216 3.556572 3.918097 3.903909 5.445969 6.219172 0.000000 5.157923 5.750566 5.717453 3.250202 4.344543 4.725677 3.066883 3.713140 2.850108 1.857611 3.739269 3.006377 3.744412 2.966944 4.139843 3.914425 5.065611 5.918736 0.973089 0.000000 3.861605 4.411733 4.552403 3.677159 5.776983 6.081699 1.604172 2.287212 3.081201 1.999082 2.297399 3.527181 5.156404 4.490196 4.830889 4.880555 6.345756 7.128218 1.000273 1.619937 0.000000 6.973060 7.619627 7.427698 3.751067 3.376582 3.461213 4.846476 5.541242 3.537347 3.041073 5.406516 3.188919 2.806408 1.859368 4.284359 3.768914 3.768331 4.713377 2.807812 1.940226 3.512279 0.000000 7.249685 7.969019 7.593907 4.713246 3.807907 4.026397 5.213643 5.873872 4.459632 3.916040 5.763798 4.056823 3.417247 2.460068 5.208287 4.628715 4.299039 5.258229 3.514813 2.566069 4.067322 0.964234 0.000000 7.424901 8.067506 7.933136 3.525273 3.824019 3.195389 5.061054 5.865503 3.197085 2.949151 5.474128 2.609604 3.096934 2.301665 4.233745 3.857666 3.255853 4.195851 3.068349 2.368061 3.750489 0.980832 1.562462 0.000000 8.348613 8.904629 8.981819 3.087013 4.694332 3.041716 5.778252 6.678407 2.691357 3.086844 5.970704 1.730691 3.793002 3.391031 3.983497 3.946049 2.628998 3.355880 3.848517 3.554850 4.506099 2.772682 3.387514 1.848777 0.000000 8.817564 9.405899 9.433673 3.870659 5.590793 3.778386 6.152762 7.097229 3.354873 3.779150 6.210763 2.373143 4.711443 4.292666 4.852078 4.876740 3.184571 3.801659 4.527205 4.249202 5.050687 3.484441 3.941941 2.508743 0.964010 0.000000 9.092245 9.616905 9.729973 3.239307 4.244947 2.212239 6.608341 7.471415 3.144080 3.663905 6.867208 2.258893 3.372483 3.181299 3.749428 3.622988 1.658018 2.371252 4.463169 4.132509 5.234741 3.073035 3.672812 2.254830 0.995786 1.582024 0.000000 8.271728 8.354736 9.069954 2.283713 3.936935 3.976191 6.782907 7.219715 3.277093 3.706692 7.323408 3.807049 3.406690 3.939390 0.962341 1.575528 4.500788 4.638337 4.456053 4.781911 5.312066 5.104899 6.017673 5.138140 4.933831 5.789058 4.699838 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:-6.0102,.5272,.463;-6.3828,1.3516,.1336;-6.6192,.1969,1.1317;.8862,1.163,-1.4145;2.5695,1.3778,2.5301;3.7397,.1374,.6335;-3.7684,-.7705,-.422;-4.5632,-.2933,-.1049;.3448,.3533,-1.6738;-.4907,.2305,-.9328;-4.044,-1.3108,-1.1683;.9405,-.4351,-1.5975;2.3811,1.0068,1.6608;1.7289,.2868,1.7916;1.8143,2.2664,-.745;2.0105,2.0673,.1909;4.0596,-.5246,-.0049;4.8455,-.1691,-.4314;-1.3515,.09,.0249;-.9502,-.4338,.74;-2.2775,-.2358,-.1672;.666,-1.2075,1.4842;.612,-1.8699,2.1829;1.0865,-1.6417,.7118;1.909,-1.7111,-.9425;2.0399,-2.5316,-1.4313;2.8081,-1.3488,-.7146;1.7024,3.2174,-.8409; 1.2415627 0.2993343 0.2915972 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656981005259 -688.656981005 1 6.864503562041e+02 -2.766100160559e+03 8.161863659816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8604 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818913. 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= 3.60D+01 1.21D+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= 1.20D+00 1.99D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.15D-02 1.37D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.60D-05 4.81D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.98D-08 3.42D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.90D-11 5.64D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.91D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.425 1.273 72.711 -1.511 0.772 70.758 89.586 1.504 87.008 -2.332 1.052 86.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3398.800S Tue Aug 1 12:48:54 2023 -19.29361 -19.28026 -19.27621 -19.27532 -19.26405 -19.26276 -19.25672 -19.25509 -19.24125 -1.20203 -1.17359 -1.16376 -1.16248 -1.15291 -1.14773 -1.14461 -1.14084 -1.12547 -0.70572 -0.70259 -0.70053 -0.68756 -0.68616 -0.68099 -0.67886 -0.66846 -0.66529 -0.65759 -0.58434 -0.56811 -0.55770 -0.54440 -0.54033 -0.52671 -0.51966 -0.50624 -0.48706 -0.48123 -0.47599 -0.47120 -0.46367 -0.46003 -0.45090 -0.44630 -0.43878 -0.12917 -0.09493 -0.08944 -0.08365 -0.07239 -0.05722 -0.05429 -0.02756 -0.01669 -0.01342 -0.00318 0.00245 0.00875 0.01313 0.01574 0.02193 0.02761 0.03441 0.03848 0.04061 0.04511 0.05433 0.05925 0.06939 0.07474 0.08350 0.08580 0.09820 0.09933 0.10727 0.10997 0.11308 0.12190 0.12441 0.12846 0.13644 0.13996 0.14802 0.15342 0.15844 0.15972 0.16388 0.18156 0.18509 0.18813 0.19055 0.21006 0.21752 0.23054 0.23867 0.27424 0.28244 0.30970 0.31670 0.33890 0.37463 0.38259 0.39095 0.39304 0.39579 0.40014 0.40359 0.41406 0.42496 0.42851 0.43949 0.46066 0.47211 0.47863 0.48452 0.49499 0.51443 0.53364 0.56412 0.74648 0.77622 0.79182 0.80501 0.81303 0.83257 0.84662 0.84945 0.85988 0.87272 0.88217 0.88895 0.89082 0.89570 0.90480 0.91365 0.91939 0.92940 0.93191 0.94341 0.94486 0.94957 0.96133 0.97447 0.97963 0.99234 1.00844 1.06301 1.10756 1.12677 1.13442 1.13624 1.14481 1.15010 1.16768 1.16909 1.18228 1.19236 1.19287 1.20759 1.22979 1.25603 1.26128 1.27581 1.28620 1.30663 1.32240 1.32387 1.33230 1.35624 1.37597 1.38492 1.38848 1.41133 1.42706 1.43993 1.45685 1.47520 1.48829 1.49833 1.51106 1.53485 1.55674 1.57462 1.58579 1.61323 1.62758 1.63744 1.67285 1.68058 1.73517 1.76438 1.80157 1.85843 1.88343 1.89330 1.89700 1.89954 1.90553 1.91736 1.96955 2.02419 2.04968 2.10116 2.11328 2.12471 2.13282 2.16313 2.18164 2.20327 2.21172 2.23956 2.26224 2.27677 2.33585 2.34172 2.34503 2.38354 2.39243 2.41336 2.43628 2.48124 2.50604 2.51485 2.56570 2.57949 2.59107 2.61538 2.65565 2.67139 2.71322 2.72587 2.93111 2.94736 2.95151 2.95302 2.99361 2.99811 3.00438 3.00986 3.01301 3.01484 3.01722 3.02533 3.04070 3.05003 3.06587 3.10804 3.13586 3.15213 3.15810 3.17212 3.18045 3.18674 3.19282 3.21166 3.23158 3.24009 3.48875 3.54513 3.56757 3.57386 3.58271 3.59263 3.59606 3.60318 3.61814 3.69435 3.72817 3.73837 3.76544 3.77264 3.77396 3.78226 3.78909 3.80729 3.81690 4.81114 4.82547 4.84119 4.84685 4.85005 4.86681 4.87768 4.91217 4.97232 5.17484 5.21531 5.24038 5.25267 5.27523 5.29692 5.33343 5.33924 5.49635 5.49795 5.51073 5.52444 5.53573 5.54648 5.55740 5.55962 5.60575 5.80015 49.72248 49.73811 49.74107 49.76174 49.76378 49.77722 49.78459 49.80416 49.82294 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 -0.617976 0.305699 0.303858 0.447001 0.324875 0.352994 -0.733455 0.465948 -0.571024 0.491698 0.295202 0.378334 -0.668435 0.345114 -0.655981 0.361319 -0.630005 0.304668 -0.753323 0.355663 0.542675 -0.646965 0.323244 0.334761 -0.743172 0.335606 0.423618 0.328060 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 -0.008419 0.027696 0.746009 0.001555 0.033397 0.027657 0.145015 0.011040 0.016051 1.00000 -5.18289976e-01 -1.19390806e-02 6.96918088e-01 8.44246720e+01 1.27289012e+00 7.27106896e+01 -1.51104939e+00 7.71526735e-01 7.07580204e+01 -1.3906 -0.0002 0.0003 0.0009 2.5014 4.9588 13.3059 18.7348 39.7882 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 13.2777 18.7299 39.7877 43.5685 52.2685 56.9615 72.8095 90.5981 93.1043 96.9415 113.9078 142.4272 163.6668 175.0843 190.3866 205.0928 213.5974 216.5153 221.5406 237.8127 246.3338 251.1603 263.8975 295.1830 312.6059 320.1197 343.5900 389.6260 404.8810 429.2779 466.0099 469.2954 515.2088 524.1010 540.1388 558.6727 611.0558 656.4980 697.3783 726.4188 769.4945 781.1807 792.9725 820.8706 862.4872 934.0205 985.5297 1072.0448 1347.7327 1552.2403 1622.7266 1632.9527 1635.8131 1643.3260 1647.0945 1661.9501 1666.1687 1673.8414 1765.0579 1786.5481 3032.0808 3146.5920 3222.0847 3346.8552 3501.5440 3534.8761 3544.3862 3587.4853 3652.5124 3673.9869 3817.7774 3851.5552 3854.8605 3859.6597 3880.1603 3883.8902 3885.2220 3916.2617 4.2853 5.2601 5.6032 4.0525 5.4726 4.0587 4.5086 2.9927 2.3450 2.3150 6.1487 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B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF198 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 574.8296714427 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) -0.0232140744 0.000000 0.962786 0.000000 0.962878 1.544482 0.000000 7.175606 7.434409 7.984196 0.000000 8.866113 9.267580 9.369271 4.294098 0.000000 9.759112 10.207254 10.370997 3.658986 2.550468 0.000000 2.737365 3.412822 3.387788 5.136960 7.314318 7.636007 0.000000 1.757721 2.464469 2.448786 5.790655 7.785335 8.346719 0.979818 0.000000 6.706925 7.037377 7.509553 1.007950 4.865373 4.110358 4.443923 5.193122 0.000000 5.700974 6.091876 6.466979 1.731320 4.761658 4.511982 3.464952 4.188667 1.123528 0.000000 3.147294 3.775373 3.767585 5.521505 8.040229 8.119638 0.961663 1.560678 4.720869 3.880295 0.000000 7.313237 7.734300 8.062039 1.609536 4.793535 3.625013 4.864896 5.704225 0.991085 1.712632 5.078935 0.000000 8.489885 8.902631 9.052144 3.422882 0.963801 1.912270 6.731460 7.282220 3.961421 3.946729 7.392989 3.843311 0.000000 7.856006 8.347622 8.374665 3.428784 1.562822 2.325164 6.019807 6.597252 3.732166 3.514588 6.681279 3.553695 0.980217 0.000000 8.105937 8.294630 8.884164 1.589617 3.476476 3.184261 6.363385 6.901716 2.584902 3.081075 6.877091 2.964535 2.774036 3.218678 0.000000 8.171747 8.423962 8.880062 2.158486 2.501899 2.628717 6.467154 6.990949 3.031415 3.300424 7.065107 3.256645 1.849959 2.410689 0.976755 0.000000 10.135336 10.610472 10.763288 3.860709 3.502264 0.973766 7.842873 8.626419 4.165936 4.704899 8.224273 3.503296 2.817272 3.052469 3.657639 3.309814 0.000000 10.914665 11.344847 11.576514 4.291477 4.042642 1.565463 8.634800 9.415131 4.698106 5.374559 8.992705 4.084093 3.439879 3.855116 3.900980 3.664080 0.962235 0.000000 4.699589 5.188160 5.383751 2.868881 4.827980 5.127652 2.604083 3.237044 2.415086 1.295362 3.261159 2.856782 4.177216 3.556572 3.918097 3.903909 5.445969 6.219172 0.000000 5.157923 5.750566 5.717453 3.250202 4.344543 4.725677 3.066883 3.713140 2.850108 1.857611 3.739269 3.006377 3.744412 2.966944 4.139843 3.914425 5.065611 5.918736 0.973089 0.000000 3.861605 4.411733 4.552403 3.677159 5.776983 6.081699 1.604172 2.287212 3.081201 1.999082 2.297399 3.527181 5.156404 4.490196 4.830889 4.880555 6.345756 7.128218 1.000273 1.619937 0.000000 6.973060 7.619627 7.427698 3.751067 3.376582 3.461213 4.846476 5.541242 3.537347 3.041073 5.406516 3.188919 2.806408 1.859368 4.284359 3.768914 3.768331 4.713377 2.807812 1.940226 3.512279 0.000000 7.249685 7.969019 7.593907 4.713246 3.807907 4.026397 5.213643 5.873872 4.459632 3.916040 5.763798 4.056823 3.417247 2.460068 5.208287 4.628715 4.299039 5.258229 3.514813 2.566069 4.067322 0.964234 0.000000 7.424901 8.067506 7.933136 3.525273 3.824019 3.195389 5.061054 5.865503 3.197085 2.949151 5.474128 2.609604 3.096934 2.301665 4.233745 3.857666 3.255853 4.195851 3.068349 2.368061 3.750489 0.980832 1.562462 0.000000 8.348613 8.904629 8.981819 3.087013 4.694332 3.041716 5.778252 6.678407 2.691357 3.086844 5.970704 1.730691 3.793002 3.391031 3.983497 3.946049 2.628998 3.355880 3.848517 3.554850 4.506099 2.772682 3.387514 1.848777 0.000000 8.817564 9.405899 9.433673 3.870659 5.590793 3.778386 6.152762 7.097229 3.354873 3.779150 6.210763 2.373143 4.711443 4.292666 4.852078 4.876740 3.184571 3.801659 4.527205 4.249202 5.050687 3.484441 3.941941 2.508743 0.964010 0.000000 9.092245 9.616905 9.729973 3.239307 4.244947 2.212239 6.608341 7.471415 3.144080 3.663905 6.867208 2.258893 3.372483 3.181299 3.749428 3.622988 1.658018 2.371252 4.463169 4.132509 5.234741 3.073035 3.672812 2.254830 0.995786 1.582024 0.000000 8.271728 8.354736 9.069954 2.283713 3.936935 3.976191 6.782907 7.219715 3.277093 3.706692 7.323408 3.807049 3.406690 3.939390 0.962341 1.575528 4.500788 4.638337 4.456053 4.781911 5.312066 5.104899 6.017673 5.138140 4.933831 5.789058 4.699838 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:-6.0102,.5272,.463;-6.3828,1.3516,.1336;-6.6192,.1969,1.1317;.8862,1.163,-1.4145;2.5695,1.3778,2.5301;3.7397,.1374,.6335;-3.7684,-.7705,-.422;-4.5632,-.2933,-.1049;.3448,.3533,-1.6738;-.4907,.2305,-.9328;-4.044,-1.3108,-1.1683;.9405,-.4351,-1.5975;2.3811,1.0068,1.6608;1.7289,.2868,1.7916;1.8143,2.2664,-.745;2.0105,2.0673,.1909;4.0596,-.5246,-.0049;4.8455,-.1691,-.4314;-1.3515,.09,.0249;-.9502,-.4338,.74;-2.2775,-.2358,-.1672;.666,-1.2075,1.4842;.612,-1.8699,2.1829;1.0865,-1.6417,.7118;1.909,-1.7111,-.9425;2.0399,-2.5316,-1.4313;2.8081,-1.3488,-.7146;1.7024,3.2174,-.8409; 1.2415627 0.2993343 0.2915972 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656981005265 -688.656981005 1 6.864503547177e+02 -2.766100159268e+03 8.161863661765e+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. PT46.800S Tue Aug 1 12:49:00 2023 -19.29361 -19.28026 -19.27621 -19.27532 -19.26405 -19.26276 -19.25672 -19.25509 -19.24125 -1.20203 -1.17359 -1.16376 -1.16248 -1.15291 -1.14773 -1.14461 -1.14084 -1.12547 -0.70572 -0.70259 -0.70053 -0.68756 -0.68616 -0.68099 -0.67886 -0.66846 -0.66529 -0.65759 -0.58434 -0.56811 -0.55770 -0.54440 -0.54033 -0.52671 -0.51966 -0.50624 -0.48706 -0.48123 -0.47599 -0.47120 -0.46367 -0.46003 -0.45090 -0.44630 -0.43878 -0.12917 -0.09493 -0.08944 -0.08365 -0.07239 -0.05722 -0.05429 -0.02756 -0.01669 -0.01342 -0.00318 0.00245 0.00875 0.01313 0.01574 0.02193 0.02761 0.03441 0.03848 0.04061 0.04511 0.05433 0.05925 0.06939 0.07474 0.08350 0.08580 0.09820 0.09933 0.10727 0.10997 0.11308 0.12190 0.12441 0.12846 0.13644 0.13996 0.14802 0.15342 0.15844 0.15972 0.16388 0.18156 0.18509 0.18813 0.19055 0.21006 0.21752 0.23054 0.23867 0.27424 0.28244 0.30970 0.31670 0.33890 0.37463 0.38259 0.39095 0.39304 0.39579 0.40014 0.40359 0.41406 0.42496 0.42851 0.43949 0.46066 0.47211 0.47863 0.48452 0.49499 0.51443 0.53364 0.56412 0.74648 0.77622 0.79182 0.80501 0.81303 0.83257 0.84662 0.84945 0.85988 0.87272 0.88217 0.88895 0.89082 0.89570 0.90480 0.91365 0.91939 0.92940 0.93191 0.94341 0.94486 0.94957 0.96133 0.97447 0.97963 0.99234 1.00844 1.06301 1.10756 1.12677 1.13442 1.13624 1.14481 1.15010 1.16768 1.16909 1.18228 1.19236 1.19287 1.20759 1.22979 1.25603 1.26128 1.27581 1.28620 1.30663 1.32240 1.32387 1.33230 1.35624 1.37597 1.38492 1.38848 1.41133 1.42706 1.43993 1.45685 1.47520 1.48829 1.49833 1.51106 1.53485 1.55674 1.57462 1.58579 1.61323 1.62758 1.63744 1.67285 1.68058 1.73517 1.76438 1.80157 1.85843 1.88343 1.89330 1.89700 1.89954 1.90553 1.91736 1.96955 2.02419 2.04968 2.10116 2.11328 2.12471 2.13282 2.16313 2.18164 2.20327 2.21172 2.23956 2.26224 2.27677 2.33585 2.34172 2.34503 2.38354 2.39243 2.41336 2.43628 2.48124 2.50604 2.51485 2.56570 2.57949 2.59107 2.61538 2.65565 2.67139 2.71322 2.72587 2.93111 2.94736 2.95151 2.95302 2.99361 2.99811 3.00438 3.00986 3.01301 3.01484 3.01722 3.02533 3.04070 3.05003 3.06587 3.10804 3.13586 3.15213 3.15810 3.17212 3.18045 3.18674 3.19282 3.21166 3.23158 3.24009 3.48875 3.54513 3.56757 3.57386 3.58271 3.59263 3.59606 3.60318 3.61814 3.69435 3.72817 3.73837 3.76544 3.77264 3.77396 3.78226 3.78909 3.80729 3.81690 4.81114 4.82547 4.84119 4.84685 4.85005 4.86681 4.87768 4.91217 4.97232 5.17484 5.21531 5.24038 5.25267 5.27523 5.29692 5.33343 5.33924 5.49635 5.49795 5.51073 5.52444 5.53573 5.54648 5.55740 5.55962 5.60575 5.80015 49.72248 49.73811 49.74107 49.76174 49.76378 49.77722 49.78459 49.80416 49.82294 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 -0.617976 0.305699 0.303858 0.447001 0.324876 0.352994 -0.733455 0.465948 -0.571024 0.491698 0.295202 0.378334 -0.668435 0.345114 -0.655981 0.361318 -0.630005 0.304668 -0.753324 0.355664 0.542675 -0.646965 0.323244 0.334761 -0.743172 0.335606 0.423618 0.328060 1.00000 -1.3174 -0.0303 1.7714 2.2078 22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062 40.8759 -16.1831 -24.6928 -0.7611 -0.9778 3.7062 -305.0435 16.7503 35.7202 15.1369 54.9945 24.3018 10.4112 -10.6638 -8.6254 11.7380 -125.8405 -310.0707 -358.2908 -254.5847 -343.3441 6.0479 -5.3400 48.3474 21.8597 -481.8986 -475.0364 -95.8532 82.6828 2.9551 24.2789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF198 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.656981 RMSD=2.384e-09 Dipole=-0.6138341,-0.6014003,-0.1264395 Quadrupole=27.2735728,-15.4201086,-11.8534642,-3.4209581,-11.2558706,-3.4146661 PG=C01 [X(H19O9)] 0 -5.7983282772 -0.1943424773 1.7913725254 0 -5.9403478818 -0.1725760907 2.7433778412 0 -6.5594833632 -0.6433329982 1.4090305437 0 1.2933982414 0.7964617141 1.3276402758 0 2.3387202472 -3.0514593013 -0.2661229966 0 3.5206168255 -0.9188515556 -1.0144473878 0 -3.7523158204 0.9468899656 0.3755374035 0 -4.4748065378 0.5327419928 0.8918052782 0 0.6482136262 1.3799753161 0.8185117485 0 -0.3016046316 0.8027464464 0.6542948202 0 -4.009242792 1.8595074871 0.2145614562 0 1.0531285389 1.5621940364 -0.0675408873 0 2.219632656 -2.0951409598 -0.2525012961 0 1.4235710849 -1.8976667921 -0.7892642297 0 2.306529418 -0.3045656049 1.8644694735 0 2.307823209 -1.1087140844 1.3100389655 0 3.7977440018 -0.1036831068 -1.4693343072 0 4.6965704634 0.0991175871 -1.1920631508 0 -1.3137420367 0.0337904927 0.4048014364 0 -1.144545464 -0.4593187582 -0.4168539357 0 -2.2439892665 0.4014670092 0.4044045931 0 0.1439814216 -0.9744243759 -1.7728926846 0 -0.1522254127 -1.3669485228 -2.6023104785 0 0.58546766 -0.1284360604 -1.9996635009 0 1.6286893316 1.365699149 -1.6878530388 0 1.6675178315 2.1160185329 -2.2918631583 0 2.534606775 0.9532128897 -1.6603257127 0 2.4050551991 -0.5651077795 2.7856158994 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7983,-.1943,1.7914;-5.9403,-.1726,2.7434;-6.5595,-.6433,1.409;1.2934,.7965,1.3276;2.3387,-3.0515,-.2661;3.5206,-.9189,-1.0144;-3.7523,.9469,.3755;-4.4748,.5327,.8918;.6482,1.38,.8185;-.3016,.8027,.6543;-4.0092,1.8595,.2146;1.0531,1.5622,-.0675;2.2196,-2.0951,-.2525;1.4236,-1.8977,-.7893;2.3065,-.3046,1.8645;2.3078,-1.1087,1.31;3.7977,-.1037,-1.4693;4.6966,.0991,-1.1921;-1.3137,.0338,.4048;-1.1445,-.4593,-.4169;-2.244,.4015,.4044;.144,-.9744,-1.7729;-.1522,-1.3669,-2.6023;.5855,-.1284,-1.9997;1.6287,1.3657,-1.6879;1.6675,2.116,-2.2919;2.5346,.9532,-1.6603;2.4051,-.5651,2.7856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF198 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 574.8296714427 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) -0.0232140744 0.000000 0.962786 0.000000 0.962878 1.544482 0.000000 7.175606 7.434409 7.984196 0.000000 8.866113 9.267580 9.369271 4.294098 0.000000 9.759112 10.207254 10.370997 3.658986 2.550468 0.000000 2.737365 3.412822 3.387788 5.136960 7.314318 7.636007 0.000000 1.757721 2.464469 2.448786 5.790655 7.785335 8.346719 0.979818 0.000000 6.706925 7.037377 7.509553 1.007950 4.865373 4.110358 4.443923 5.193122 0.000000 5.700974 6.091876 6.466979 1.731320 4.761658 4.511982 3.464952 4.188667 1.123528 0.000000 3.147294 3.775373 3.767585 5.521505 8.040229 8.119638 0.961663 1.560678 4.720869 3.880295 0.000000 7.313237 7.734300 8.062039 1.609536 4.793535 3.625013 4.864896 5.704225 0.991085 1.712632 5.078935 0.000000 8.489885 8.902631 9.052144 3.422882 0.963801 1.912270 6.731460 7.282220 3.961421 3.946729 7.392989 3.843311 0.000000 7.856006 8.347622 8.374665 3.428784 1.562822 2.325164 6.019807 6.597252 3.732166 3.514588 6.681279 3.553695 0.980217 0.000000 8.105937 8.294630 8.884164 1.589617 3.476476 3.184261 6.363385 6.901716 2.584902 3.081075 6.877091 2.964535 2.774036 3.218678 0.000000 8.171747 8.423962 8.880062 2.158486 2.501899 2.628717 6.467154 6.990949 3.031415 3.300424 7.065107 3.256645 1.849959 2.410689 0.976755 0.000000 10.135336 10.610472 10.763288 3.860709 3.502264 0.973766 7.842873 8.626419 4.165936 4.704899 8.224273 3.503296 2.817272 3.052469 3.657639 3.309814 0.000000 10.914665 11.344847 11.576514 4.291477 4.042642 1.565463 8.634800 9.415131 4.698106 5.374559 8.992705 4.084093 3.439879 3.855116 3.900980 3.664080 0.962235 0.000000 4.699589 5.188160 5.383751 2.868881 4.827980 5.127652 2.604083 3.237044 2.415086 1.295362 3.261159 2.856782 4.177216 3.556572 3.918097 3.903909 5.445969 6.219172 0.000000 5.157923 5.750566 5.717453 3.250202 4.344543 4.725677 3.066883 3.713140 2.850108 1.857611 3.739269 3.006377 3.744412 2.966944 4.139843 3.914425 5.065611 5.918736 0.973089 0.000000 3.861605 4.411733 4.552403 3.677159 5.776983 6.081699 1.604172 2.287212 3.081201 1.999082 2.297399 3.527181 5.156404 4.490196 4.830889 4.880555 6.345756 7.128218 1.000273 1.619937 0.000000 6.973060 7.619627 7.427698 3.751067 3.376582 3.461213 4.846476 5.541242 3.537347 3.041073 5.406516 3.188919 2.806408 1.859368 4.284359 3.768914 3.768331 4.713377 2.807812 1.940226 3.512279 0.000000 7.249685 7.969019 7.593907 4.713246 3.807907 4.026397 5.213643 5.873872 4.459632 3.916040 5.763798 4.056823 3.417247 2.460068 5.208287 4.628715 4.299039 5.258229 3.514813 2.566069 4.067322 0.964234 0.000000 7.424901 8.067506 7.933136 3.525273 3.824019 3.195389 5.061054 5.865503 3.197085 2.949151 5.474128 2.609604 3.096934 2.301665 4.233745 3.857666 3.255853 4.195851 3.068349 2.368061 3.750489 0.980832 1.562462 0.000000 8.348613 8.904629 8.981819 3.087013 4.694332 3.041716 5.778252 6.678407 2.691357 3.086844 5.970704 1.730691 3.793002 3.391031 3.983497 3.946049 2.628998 3.355880 3.848517 3.554850 4.506099 2.772682 3.387514 1.848777 0.000000 8.817564 9.405899 9.433673 3.870659 5.590793 3.778386 6.152762 7.097229 3.354873 3.779150 6.210763 2.373143 4.711443 4.292666 4.852078 4.876740 3.184571 3.801659 4.527205 4.249202 5.050687 3.484441 3.941941 2.508743 0.964010 0.000000 9.092245 9.616905 9.729973 3.239307 4.244947 2.212239 6.608341 7.471415 3.144080 3.663905 6.867208 2.258893 3.372483 3.181299 3.749428 3.622988 1.658018 2.371252 4.463169 4.132509 5.234741 3.073035 3.672812 2.254830 0.995786 1.582024 0.000000 8.271728 8.354736 9.069954 2.283713 3.936935 3.976191 6.782907 7.219715 3.277093 3.706692 7.323408 3.807049 3.406690 3.939390 0.962341 1.575528 4.500788 4.638337 4.456053 4.781911 5.312066 5.104899 6.017673 5.138140 4.933831 5.789058 4.699838 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:-6.0102,.5272,.463;-6.3828,1.3516,.1336;-6.6192,.1969,1.1317;.8862,1.163,-1.4145;2.5695,1.3778,2.5301;3.7397,.1374,.6335;-3.7684,-.7705,-.422;-4.5632,-.2933,-.1049;.3448,.3533,-1.6738;-.4907,.2305,-.9328;-4.044,-1.3108,-1.1683;.9405,-.4351,-1.5975;2.3811,1.0068,1.6608;1.7289,.2868,1.7916;1.8143,2.2664,-.745;2.0105,2.0673,.1909;4.0596,-.5246,-.0049;4.8455,-.1691,-.4314;-1.3515,.09,.0249;-.9502,-.4338,.74;-2.2775,-.2358,-.1672;.666,-1.2075,1.4842;.612,-1.8699,2.1829;1.0865,-1.6417,.7118;1.909,-1.7111,-.9425;2.0399,-2.5316,-1.4313;2.8081,-1.3488,-.7146;1.7024,3.2174,-.8409; 1.2415627 0.2993343 0.2915972 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656981005265 -688.656981005 1 6.864503547177e+02 -2.766100159268e+03 8.161863661765e+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. PT1287.900S Tue Aug 1 12:52:04 2023 -19.29361 -19.28026 -19.27621 -19.27532 -19.26405 -19.26276 -19.25672 -19.25509 -19.24125 -1.20203 -1.17359 -1.16376 -1.16248 -1.15291 -1.14773 -1.14461 -1.14084 -1.12547 -0.70572 -0.70259 -0.70053 -0.68756 -0.68616 -0.68099 -0.67886 -0.66846 -0.66529 -0.65759 -0.58434 -0.56811 -0.55770 -0.54440 -0.54033 -0.52671 -0.51966 -0.50624 -0.48706 -0.48123 -0.47599 -0.47120 -0.46367 -0.46003 -0.45090 -0.44630 -0.43878 -0.12917 -0.09493 -0.08944 -0.08365 -0.07239 -0.05722 -0.05429 -0.02756 -0.01669 -0.01342 -0.00318 0.00245 0.00875 0.01313 0.01574 0.02193 0.02761 0.03441 0.03848 0.04061 0.04511 0.05433 0.05925 0.06939 0.07474 0.08350 0.08580 0.09820 0.09933 0.10727 0.10997 0.11308 0.12190 0.12441 0.12846 0.13644 0.13996 0.14802 0.15342 0.15844 0.15972 0.16388 0.18156 0.18509 0.18813 0.19055 0.21006 0.21752 0.23054 0.23867 0.27424 0.28244 0.30970 0.31670 0.33890 0.37463 0.38259 0.39095 0.39304 0.39579 0.40014 0.40359 0.41406 0.42496 0.42851 0.43949 0.46066 0.47211 0.47863 0.48452 0.49499 0.51443 0.53364 0.56412 0.74648 0.77622 0.79182 0.80501 0.81303 0.83257 0.84662 0.84945 0.85988 0.87272 0.88217 0.88895 0.89082 0.89570 0.90480 0.91365 0.91939 0.92940 0.93191 0.94341 0.94486 0.94957 0.96133 0.97447 0.97963 0.99234 1.00844 1.06301 1.10756 1.12677 1.13442 1.13624 1.14481 1.15010 1.16768 1.16909 1.18228 1.19236 1.19287 1.20759 1.22979 1.25603 1.26128 1.27581 1.28620 1.30663 1.32240 1.32387 1.33230 1.35624 1.37597 1.38492 1.38848 1.41133 1.42706 1.43993 1.45685 1.47520 1.48829 1.49833 1.51106 1.53485 1.55674 1.57462 1.58579 1.61323 1.62758 1.63744 1.67285 1.68058 1.73517 1.76438 1.80157 1.85843 1.88343 1.89330 1.89700 1.89954 1.90553 1.91736 1.96955 2.02419 2.04968 2.10116 2.11328 2.12471 2.13282 2.16313 2.18164 2.20327 2.21172 2.23956 2.26224 2.27677 2.33585 2.34172 2.34503 2.38354 2.39243 2.41336 2.43628 2.48124 2.50604 2.51485 2.56570 2.57949 2.59107 2.61538 2.65565 2.67139 2.71322 2.72587 2.93111 2.94736 2.95151 2.95302 2.99361 2.99811 3.00438 3.00986 3.01301 3.01484 3.01722 3.02533 3.04070 3.05003 3.06587 3.10804 3.13586 3.15213 3.15810 3.17212 3.18045 3.18674 3.19282 3.21166 3.23158 3.24009 3.48875 3.54513 3.56757 3.57386 3.58271 3.59263 3.59606 3.60318 3.61814 3.69435 3.72817 3.73837 3.76544 3.77264 3.77396 3.78226 3.78909 3.80729 3.81690 4.81114 4.82547 4.84119 4.84685 4.85005 4.86681 4.87768 4.91217 4.97232 5.17484 5.21531 5.24038 5.25267 5.27523 5.29692 5.33343 5.33924 5.49635 5.49795 5.51073 5.52444 5.53573 5.54648 5.55740 5.55962 5.60575 5.80015 49.72248 49.73811 49.74107 49.76174 49.76378 49.77722 49.78459 49.80416 49.82294 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 -0.617976 0.305699 0.303858 0.447001 0.324876 0.352994 -0.733455 0.465948 -0.571024 0.491698 0.295202 0.378334 -0.668435 0.345114 -0.655981 0.361318 -0.630005 0.304668 -0.753324 0.355664 0.542675 -0.646965 0.323244 0.334761 -0.743172 0.335606 0.423618 0.328060 1.00000 -1.3174 -0.0303 1.7714 2.2078 22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062 40.8759 -16.1831 -24.6928 -0.7611 -0.9778 3.7062 -305.0435 16.7503 35.7202 15.1369 54.9945 24.3018 10.4112 -10.6638 -8.6254 11.7380 -125.8405 -310.0707 -358.2908 -254.5847 -343.3441 6.0479 -5.3400 48.3474 21.8597 -481.8986 -475.0364 -95.8532 82.6828 2.9551 24.2789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF198 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.656981 RMSD=2.385e-09 Dipole=-0.6138341,-0.6014003,-0.1264395 Quadrupole=27.2735728,-15.4201086,-11.8534642,-3.4209581,-11.2558706,-3.4146661 PG=C01 [X(H19O9)] 0 -5.7983282772 -0.1943424773 1.7913725254 0 -5.9403478818 -0.1725760907 2.7433778412 0 -6.5594833632 -0.6433329982 1.4090305437 0 1.2933982414 0.7964617141 1.3276402758 0 2.3387202472 -3.0514593013 -0.2661229966 0 3.5206168255 -0.9188515556 -1.0144473878 0 -3.7523158204 0.9468899656 0.3755374035 0 -4.4748065378 0.5327419928 0.8918052782 0 0.6482136262 1.3799753161 0.8185117485 0 -0.3016046316 0.8027464464 0.6542948202 0 -4.009242792 1.8595074871 0.2145614562 0 1.0531285389 1.5621940364 -0.0675408873 0 2.219632656 -2.0951409598 -0.2525012961 0 1.4235710849 -1.8976667921 -0.7892642297 0 2.306529418 -0.3045656049 1.8644694735 0 2.307823209 -1.1087140844 1.3100389655 0 3.7977440018 -0.1036831068 -1.4693343072 0 4.6965704634 0.0991175871 -1.1920631508 0 -1.3137420367 0.0337904927 0.4048014364 0 -1.144545464 -0.4593187582 -0.4168539357 0 -2.2439892665 0.4014670092 0.4044045931 0 0.1439814216 -0.9744243759 -1.7728926846 0 -0.1522254127 -1.3669485228 -2.6023104785 0 0.58546766 -0.1284360604 -1.9996635009 0 1.6286893316 1.365699149 -1.6878530388 0 1.6675178315 2.1160185329 -2.2918631583 0 2.534606775 0.9532128897 -1.6603257127 0 2.4050551991 -0.5651077795 2.7856158994 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7983,-.1943,1.7914;-5.9403,-.1726,2.7434;-6.5595,-.6433,1.409;1.2934,.7965,1.3276;2.3387,-3.0515,-.2661;3.5206,-.9189,-1.0144;-3.7523,.9469,.3755;-4.4748,.5327,.8918;.6482,1.38,.8185;-.3016,.8027,.6543;-4.0092,1.8595,.2146;1.0531,1.5622,-.0675;2.2196,-2.0951,-.2525;1.4236,-1.8977,-.7893;2.3065,-.3046,1.8645;2.3078,-1.1087,1.31;3.7977,-.1037,-1.4693;4.6966,.0991,-1.1921;-1.3137,.0338,.4048;-1.1445,-.4593,-.4169;-2.244,.4015,.4044;.144,-.9744,-1.7729;-.1522,-1.3669,-2.6023;.5855,-.1284,-1.9997;1.6287,1.3657,-1.6879;1.6675,2.116,-2.2919;2.5346,.9532,-1.6603;2.4051,-.5651,2.7856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF198 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 574.8296714427 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) -0.0232140744 0.000000 0.962786 0.000000 0.962878 1.544482 0.000000 7.175606 7.434409 7.984196 0.000000 8.866113 9.267580 9.369271 4.294098 0.000000 9.759112 10.207254 10.370997 3.658986 2.550468 0.000000 2.737365 3.412822 3.387788 5.136960 7.314318 7.636007 0.000000 1.757721 2.464469 2.448786 5.790655 7.785335 8.346719 0.979818 0.000000 6.706925 7.037377 7.509553 1.007950 4.865373 4.110358 4.443923 5.193122 0.000000 5.700974 6.091876 6.466979 1.731320 4.761658 4.511982 3.464952 4.188667 1.123528 0.000000 3.147294 3.775373 3.767585 5.521505 8.040229 8.119638 0.961663 1.560678 4.720869 3.880295 0.000000 7.313237 7.734300 8.062039 1.609536 4.793535 3.625013 4.864896 5.704225 0.991085 1.712632 5.078935 0.000000 8.489885 8.902631 9.052144 3.422882 0.963801 1.912270 6.731460 7.282220 3.961421 3.946729 7.392989 3.843311 0.000000 7.856006 8.347622 8.374665 3.428784 1.562822 2.325164 6.019807 6.597252 3.732166 3.514588 6.681279 3.553695 0.980217 0.000000 8.105937 8.294630 8.884164 1.589617 3.476476 3.184261 6.363385 6.901716 2.584902 3.081075 6.877091 2.964535 2.774036 3.218678 0.000000 8.171747 8.423962 8.880062 2.158486 2.501899 2.628717 6.467154 6.990949 3.031415 3.300424 7.065107 3.256645 1.849959 2.410689 0.976755 0.000000 10.135336 10.610472 10.763288 3.860709 3.502264 0.973766 7.842873 8.626419 4.165936 4.704899 8.224273 3.503296 2.817272 3.052469 3.657639 3.309814 0.000000 10.914665 11.344847 11.576514 4.291477 4.042642 1.565463 8.634800 9.415131 4.698106 5.374559 8.992705 4.084093 3.439879 3.855116 3.900980 3.664080 0.962235 0.000000 4.699589 5.188160 5.383751 2.868881 4.827980 5.127652 2.604083 3.237044 2.415086 1.295362 3.261159 2.856782 4.177216 3.556572 3.918097 3.903909 5.445969 6.219172 0.000000 5.157923 5.750566 5.717453 3.250202 4.344543 4.725677 3.066883 3.713140 2.850108 1.857611 3.739269 3.006377 3.744412 2.966944 4.139843 3.914425 5.065611 5.918736 0.973089 0.000000 3.861605 4.411733 4.552403 3.677159 5.776983 6.081699 1.604172 2.287212 3.081201 1.999082 2.297399 3.527181 5.156404 4.490196 4.830889 4.880555 6.345756 7.128218 1.000273 1.619937 0.000000 6.973060 7.619627 7.427698 3.751067 3.376582 3.461213 4.846476 5.541242 3.537347 3.041073 5.406516 3.188919 2.806408 1.859368 4.284359 3.768914 3.768331 4.713377 2.807812 1.940226 3.512279 0.000000 7.249685 7.969019 7.593907 4.713246 3.807907 4.026397 5.213643 5.873872 4.459632 3.916040 5.763798 4.056823 3.417247 2.460068 5.208287 4.628715 4.299039 5.258229 3.514813 2.566069 4.067322 0.964234 0.000000 7.424901 8.067506 7.933136 3.525273 3.824019 3.195389 5.061054 5.865503 3.197085 2.949151 5.474128 2.609604 3.096934 2.301665 4.233745 3.857666 3.255853 4.195851 3.068349 2.368061 3.750489 0.980832 1.562462 0.000000 8.348613 8.904629 8.981819 3.087013 4.694332 3.041716 5.778252 6.678407 2.691357 3.086844 5.970704 1.730691 3.793002 3.391031 3.983497 3.946049 2.628998 3.355880 3.848517 3.554850 4.506099 2.772682 3.387514 1.848777 0.000000 8.817564 9.405899 9.433673 3.870659 5.590793 3.778386 6.152762 7.097229 3.354873 3.779150 6.210763 2.373143 4.711443 4.292666 4.852078 4.876740 3.184571 3.801659 4.527205 4.249202 5.050687 3.484441 3.941941 2.508743 0.964010 0.000000 9.092245 9.616905 9.729973 3.239307 4.244947 2.212239 6.608341 7.471415 3.144080 3.663905 6.867208 2.258893 3.372483 3.181299 3.749428 3.622988 1.658018 2.371252 4.463169 4.132509 5.234741 3.073035 3.672812 2.254830 0.995786 1.582024 0.000000 8.271728 8.354736 9.069954 2.283713 3.936935 3.976191 6.782907 7.219715 3.277093 3.706692 7.323408 3.807049 3.406690 3.939390 0.962341 1.575528 4.500788 4.638337 4.456053 4.781911 5.312066 5.104899 6.017673 5.138140 4.933831 5.789058 4.699838 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:-6.0102,.5272,.463;-6.3828,1.3516,.1336;-6.6192,.1969,1.1317;.8862,1.163,-1.4145;2.5695,1.3778,2.5301;3.7397,.1374,.6335;-3.7684,-.7705,-.422;-4.5632,-.2933,-.1049;.3448,.3533,-1.6738;-.4907,.2305,-.9328;-4.044,-1.3108,-1.1683;.9405,-.4351,-1.5975;2.3811,1.0068,1.6608;1.7289,.2868,1.7916;1.8143,2.2664,-.745;2.0105,2.0673,.1909;4.0596,-.5246,-.0049;4.8455,-.1691,-.4314;-1.3515,.09,.0249;-.9502,-.4338,.74;-2.2775,-.2358,-.1672;.666,-1.2075,1.4842;.612,-1.8699,2.1829;1.0865,-1.6417,.7118;1.909,-1.7111,-.9425;2.0399,-2.5316,-1.4313;2.8081,-1.3488,-.7146;1.7024,3.2174,-.8409; 1.2415627 0.2993343 0.2915972 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= 1.39D-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= 561 561 561 561 561 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664848398091 -688.683464337142 -0.018615939052 -688.683548373276 -0.000084036134 -688.683592381768 -0.000044008492 -688.683603931101 -0.000011549333 -688.683604083514 -0.000000152413 -688.683604129248 -0.000000045734 -688.683604131068 -0.000000001820 -688.683604131173 -0.000000000105 -688.683604131 9 6.863816191255e+02 -2.766113606010e+03 8.162419253847e+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. PT1034S Tue Aug 1 12:54:14 2023 -19.29411 -19.27933 -19.27546 -19.27441 -19.26406 -19.26358 -19.25665 -19.25454 -19.24189 -1.20141 -1.17197 -1.16231 -1.16135 -1.15215 -1.14677 -1.14329 -1.13963 -1.12503 -0.70472 -0.70204 -0.69923 -0.68613 -0.68493 -0.68012 -0.67775 -0.66719 -0.66362 -0.65725 -0.58446 -0.56777 -0.55777 -0.54428 -0.54030 -0.52705 -0.51998 -0.50690 -0.48786 -0.48103 -0.47573 -0.47100 -0.46489 -0.46089 -0.45168 -0.44691 -0.44033 -0.12993 -0.09595 -0.09054 -0.08480 -0.07349 -0.05818 -0.05497 -0.02876 -0.01680 -0.01492 -0.00466 0.00161 0.00811 0.01232 0.01503 0.02077 0.02616 0.03303 0.03697 0.03911 0.04454 0.05243 0.05728 0.06711 0.07111 0.08104 0.08327 0.09358 0.09567 0.10480 0.10662 0.10980 0.11812 0.12087 0.12399 0.13225 0.13553 0.14217 0.14920 0.15507 0.15566 0.15933 0.17541 0.17838 0.18173 0.18451 0.20399 0.21312 0.21871 0.22549 0.26015 0.27102 0.29511 0.30618 0.32422 0.35005 0.35451 0.36234 0.36873 0.37313 0.37511 0.37906 0.38243 0.38599 0.39593 0.40002 0.40589 0.42687 0.42843 0.43947 0.44412 0.46134 0.48767 0.48976 0.49791 0.50337 0.51330 0.52035 0.53160 0.53964 0.55528 0.55794 0.56600 0.57719 0.58670 0.60258 0.60823 0.62207 0.63004 0.63463 0.64790 0.65381 0.66769 0.67573 0.67777 0.68556 0.70434 0.71232 0.72394 0.73128 0.73912 0.74114 0.74598 0.75456 0.76048 0.76598 0.77409 0.77686 0.78977 0.80480 0.81110 0.82461 0.82824 0.83753 0.84394 0.85384 0.85632 0.86319 0.87053 0.88267 0.88964 0.89471 0.90347 0.90879 0.91191 0.92250 0.92992 0.94352 0.94852 0.96437 0.96892 0.98646 0.99224 0.99573 1.00274 1.00387 1.00886 1.03040 1.04107 1.04738 1.05292 1.05746 1.06957 1.07537 1.08107 1.09352 1.09601 1.10995 1.11342 1.11823 1.13182 1.13912 1.14901 1.16087 1.16739 1.17583 1.18579 1.19666 1.20098 1.21583 1.24132 1.25471 1.26287 1.26864 1.27191 1.27454 1.30010 1.30970 1.33997 1.34946 1.35626 1.36613 1.37888 1.38534 1.39259 1.40131 1.42144 1.42437 1.43385 1.44080 1.44882 1.47214 1.47795 1.50424 1.51463 1.51531 1.54099 1.55193 1.57311 1.58676 1.60069 1.63072 1.65765 1.68103 1.68617 1.70513 1.72977 1.78945 1.81969 1.85311 1.88584 1.91336 1.95308 1.97629 2.00847 2.04858 2.07320 2.09157 2.09419 2.10336 2.15175 2.17978 2.55550 2.56275 2.57689 2.59024 2.60071 2.60544 2.62329 2.64153 2.64861 2.66281 2.67259 2.71742 2.74218 2.75306 2.81448 2.83125 2.85489 2.87838 2.89737 2.92826 2.97081 2.98692 3.00940 3.01924 3.03607 3.06057 3.06624 3.08426 3.09789 3.11345 3.12494 3.13513 3.14077 3.15327 3.15915 3.16537 3.19824 3.20575 3.21284 3.22294 3.23397 3.24213 3.25441 3.26528 3.27319 3.27751 3.29232 3.29693 3.30205 3.31415 3.31515 3.32276 3.33898 3.34721 3.35407 3.35476 3.37444 3.39082 3.39823 3.40282 3.40622 3.41764 3.46536 3.50379 3.56859 3.63296 3.66646 3.67386 3.69422 3.72537 3.72865 3.77024 3.77650 3.83172 3.85450 3.86665 3.86877 3.88009 3.88834 3.89365 3.91785 3.95196 3.97324 3.97618 3.99069 4.00284 4.00365 4.01348 4.02522 4.03924 4.05168 4.10288 4.14510 4.16271 4.17107 4.21454 4.23372 4.23818 4.26087 4.28162 4.28825 4.30972 4.35341 4.46119 4.48621 4.49284 4.49941 4.51014 4.52747 4.55105 4.61119 4.65173 4.66557 4.67095 4.68712 4.70124 4.71267 4.73658 4.74074 4.78004 4.79435 4.86442 4.93380 4.94738 4.95464 4.97344 4.98418 4.99106 5.00412 5.02369 5.03105 5.03654 5.05214 5.07606 5.07993 5.09451 5.10149 5.11254 5.11576 5.12033 5.12775 5.13008 5.13875 5.15777 5.16060 5.17771 5.18140 5.19562 5.20206 5.22728 5.23678 5.24558 5.24980 5.27730 5.28725 5.29137 5.30993 5.32733 5.33966 5.34246 5.34852 5.36763 5.38116 5.38611 5.40258 5.41604 5.42989 5.43389 5.44092 5.46201 5.46446 5.46551 5.46891 5.47767 5.48803 5.51252 5.52208 5.53850 5.54445 5.57747 5.59427 5.60951 5.63219 5.64341 5.64654 5.65377 5.67279 5.67845 5.70631 5.71451 5.74247 5.80183 6.55005 6.71072 6.76953 6.79018 6.82615 6.82877 6.83607 6.86382 6.87961 6.88933 6.89850 6.90005 6.90726 6.91180 6.92132 6.94848 6.96365 6.97715 7.00845 14.20767 14.21957 14.22400 14.22463 14.22815 14.23396 14.23783 14.24380 14.25107 14.25767 14.26350 14.26650 14.27223 14.28229 14.28520 14.29963 14.30155 14.31003 14.31434 14.33692 14.34084 14.34517 14.35394 14.36572 14.37200 14.39657 14.42210 14.54101 14.54461 14.54915 14.55120 14.55622 14.55840 14.56653 14.56948 14.67546 14.81972 14.87798 14.89303 14.91191 14.91935 14.93109 14.94750 14.96811 14.97437 49.84425 49.85216 49.86600 49.86933 49.88504 49.90532 49.91452 49.92423 49.96043 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 -0.498878 0.250686 0.249676 0.489324 0.282273 0.338959 -0.660077 0.438442 -0.689561 0.623073 0.232846 0.398996 -0.629018 0.363749 -0.610820 0.353368 -0.573113 0.246105 -0.789754 0.334298 0.536965 -0.613835 0.285454 0.349449 -0.713056 0.284828 0.454738 0.264883 1.00000 -1.2359 -0.0287 1.6417 2.0551 21.2581 -34.7178 -42.8384 -0.7619 -1.1017 3.4730 40.0241 -15.9518 -24.0723 -0.7619 -1.1017 3.4730 -293.3015 16.2807 34.2923 15.2904 52.3494 23.5564 10.4539 -10.2199 -8.9923 11.5938 -207.5286 -312.8183 -356.0812 -247.1911 -335.3430 5.5191 -5.7601 47.3633 20.6929 -481.6942 -476.1268 -95.6110 78.8299 2.7138 25.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF198 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6836041 RMSD=7.417e-09 Dipole=-0.5746454,-0.5568522,-0.1159579 Quadrupole=26.7394583,-15.1384216,-11.6010368,-3.2182358,-10.9848235,-3.2370473 PG=C01 [X(H19O9)] 0 -5.7983282772 -0.1943424773 1.7913725254 0 -5.9403478818 -0.1725760907 2.7433778412 0 -6.5594833632 -0.6433329982 1.4090305437 0 1.2933982414 0.7964617141 1.3276402758 0 2.3387202472 -3.0514593013 -0.2661229966 0 3.5206168255 -0.9188515556 -1.0144473878 0 -3.7523158204 0.9468899656 0.3755374035 0 -4.4748065378 0.5327419928 0.8918052782 0 0.6482136262 1.3799753161 0.8185117485 0 -0.3016046316 0.8027464464 0.6542948202 0 -4.009242792 1.8595074871 0.2145614562 0 1.0531285389 1.5621940364 -0.0675408873 0 2.219632656 -2.0951409598 -0.2525012961 0 1.4235710849 -1.8976667921 -0.7892642297 0 2.306529418 -0.3045656049 1.8644694735 0 2.307823209 -1.1087140844 1.3100389655 0 3.7977440018 -0.1036831068 -1.4693343072 0 4.6965704634 0.0991175871 -1.1920631508 0 -1.3137420367 0.0337904927 0.4048014364 0 -1.144545464 -0.4593187582 -0.4168539357 0 -2.2439892665 0.4014670092 0.4044045931 0 0.1439814216 -0.9744243759 -1.7728926846 0 -0.1522254127 -1.3669485228 -2.6023104785 0 0.58546766 -0.1284360604 -1.9996635009 0 1.6286893316 1.365699149 -1.6878530388 0 1.6675178315 2.1160185329 -2.2918631583 0 2.534606775 0.9532128897 -1.6603257127 0 2.4050551991 -0.5651077795 2.7856158994