Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF49 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:-2.2124,-.669,-.3593;-2.2177,-.6121,-1.3226;-2.3298,.2385,-.0473;2.2673,.4901,-.0637;.0321,.7974,3.299;1.3178,-4.35,1.2489;-1.445,2.033,.5005;-1.8947,2.8468,.7405;1.6979,-.0016,-.7453;1.1003,-.6361,-.2082;-.8997,1.7671,1.2677;1.0631,.7001,-1.2158;.2406,.8743,2.3643;.1703,-.0267,1.9793;2.8294,1.1899,1.2058;2.0931,1.3056,1.8273;.4671,-3.9087,1.2087;-.1671,-4.495,1.6265;.0868,-1.3002,.7296;-.8134,-1.1932,.3147;.2264,-2.2542,.9314;-1.7318,.1189,-3.2629;-1.3558,-.5206,-3.8746;-2.4367,.5568,-3.7485;.1245,1.6361,-1.7245;-.4508,1.9412,-.9924;-.4636,1.2328,-2.3855;3.323,2.0122,1.1694; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228785/Gau-20707.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228785/" 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/ CONF49 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 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 26 10 12 19 13 25 14 19 16 28 18 21 20 21 23 24 27 26 27 0.965 0.9668 1.639 1.0151 1.5548 0.9607 0.9592 0.9602 0.9781 1.7959 1.0238 1.0567 1.5322 1.8166 1.4198 0.9823 1.7862 0.9705 0.9598 0.9594 1.6949 0.9969 0.985 0.9615 0.9615 1.9023 0.9798 0.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 7 5 5 11 13 4 4 16 6 6 18 10 10 10 14 14 20 23 23 24 12 12 26 7 22 1 1 1 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 3 20 20 11 26 26 10 12 12 13 11 14 14 19 16 28 28 18 21 21 14 20 21 20 21 21 24 27 27 26 27 27 25 25 105.4312 115.7266 105.7325 107.1816 120.688 109.2395 105.9853 108.3175 107.1295 163.1534 119.3665 106.9983 99.745 158.6704 107.5987 122.7265 108.1967 106.6757 125.5869 125.0246 95.0621 107.221 116.8315 104.8815 122.7199 108.4961 105.5651 114.9707 117.0601 109.0116 111.7114 106.3809 164.1588 163.6578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 9 9 1 17 9 9 9 1 17 4 10 12 20 21 4 10 12 20 21 15 19 25 19 19 15 19 25 19 19 7 7 1 11 23 7 7 1 11 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2817 175.5107 168.3318 177.687 170.7307 184.7907 175.7989 184.5792 180.757 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 2 2 2 3 3 3 10 10 12 12 8 26 8 11 4 4 4 12 12 12 4 4 10 10 7 7 5 11 13 13 13 6 6 6 18 18 18 23 23 24 12 27 12 26 1 1 1 1 1 1 9 9 9 9 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 13 13 14 14 14 17 17 17 17 17 17 22 22 22 25 25 25 25 19 19 19 19 19 19 15 15 15 15 11 11 26 26 19 19 19 19 19 19 25 25 25 25 13 13 14 14 19 19 19 19 19 19 19 19 19 24 27 27 26 26 27 27 10 14 21 10 14 21 16 28 16 28 13 13 25 25 14 20 21 14 20 21 26 27 26 27 5 14 19 19 10 20 21 10 14 20 10 14 20 27 25 25 7 7 22 22 33.934 131.317 -94.9981 -79.5689 17.8141 151.4989 -40.4874 -164.4727 70.4955 -53.4898 -179.4862 -47.1316 -178.8685 56.3146 30.2511 135.9561 -99.6953 -81.9658 23.7392 148.0877 -63.4329 -179.4886 48.8248 -67.2309 -140.3626 -24.4502 168.6928 43.7468 37.5678 -71.766 164.1168 32.6612 -84.0565 152.8605 -167.3253 75.957 -47.126 -129.3748 -105.1812 130.0489 -34.932 85.6728 58.8891 -59.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 610.4877859529 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 57 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00110 0.00156 0.00283 0.00336 0.00418 0.00482 0.00594 0.00743 0.00875 0.00956 0.01039 0.01212 0.01457 0.01692 0.01807 0.02444 0.02667 0.02704 0.03357 0.03472 0.03552 0.03834 0.04095 0.04318 0.04559 0.04862 0.04967 0.05143 0.05488 0.05653 0.06265 0.06499 0.06905 0.07132 0.08131 0.08566 0.09064 0.09408 0.10165 0.11572 0.11767 0.11904 0.12618 0.13209 0.13901 0.14607 0.15348 0.15595 0.15899 0.15967 0.16039 0.18011 0.18604 0.21731 0.25293 0.35989 0.36268 0.41880 0.44483 0.48780 0.49635 0.50174 0.51057 0.51564 0.53378 0.53838 0.54734 0.55066 0.55172 0.55255 0.55409 0.55623 0.55771 0.56392 0.57139 0.61325 1.33171 -7.91595391e-09 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 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 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 1.83177 1.83637 3.17865 1.91178 2.96854 1.82167 1.82000 1.82118 1.85203 3.48143 1.92192 1.98589 2.98024 3.50332 2.73920 1.86094 3.40273 1.84209 1.81799 1.82016 3.28864 1.87961 1.85773 1.82456 1.82482 3.60763 1.84992 1.84062 1.84468 2.09060 1.86920 1.86811 2.11432 1.96572 1.86169 1.88470 1.86550 2.81654 2.06645 1.86970 1.78077 2.74855 1.93402 2.28278 1.91163 1.85936 2.22037 2.19680 1.65076 1.86220 2.09010 1.81690 2.11153 1.89842 1.83907 2.03957 2.04940 1.88978 2.02179 1.86192 2.82972 2.88129 2.88872 2.92210 3.06057 2.88176 3.16435 3.03249 3.18784 3.04333 3.23126 3.15103 0.71480 2.39093 -1.60815 -1.31407 0.36206 2.64616 -0.44042 2.04226 1.48633 -2.31417 3.03515 -0.88246 -3.10657 0.93366 0.42721 2.25603 -1.83211 -1.52628 0.30253 2.49758 -0.98305 -3.04555 0.97927 -1.08323 -2.35302 -0.30704 2.92824 0.74543 0.64230 -1.25138 2.89315 -0.09117 -2.11570 2.06574 -3.10494 1.15371 -0.94803 -2.30567 -1.98896 2.08307 -0.65696 1.53029 1.18577 -0.91888 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00001 -0.00006 0.00000 0.00001 0.00016 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00007 -0.00001 0.00000 -0.00000 -0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00009 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00012 0.00002 -0.00003 0.00001 -0.00007 0.00005 -0.00005 -0.00004 -0.00002 -0.00001 0.00012 -0.00001 0.00000 0.00003 0.00001 -0.00005 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00004 -0.00000 -0.00004 0.00003 0.00003 0.00001 -0.00000 0.00002 0.00002 0.00006 -0.00001 0.00013 0.00003 -0.00004 0.00010 0.00009 -0.00018 0.00014 -0.00013 -0.00030 -0.00019 0.00004 -0.00002 0.00001 -0.00002 -0.00009 0.00000 -0.00002 -0.00009 -0.00004 0.00001 0.00000 0.00005 0.00013 0.00013 0.00016 0.00015 -0.00019 -0.00012 -0.00019 -0.00090 -0.00089 -0.00096 -0.00084 -0.00084 -0.00091 -0.00005 -0.00018 -0.00022 0.00008 0.00004 0.00008 0.00015 -0.00001 -0.00001 0.00011 -0.00001 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00003 0.00003 0.00003 0.00010 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00002 -0.00001 -0.00000 -0.00000 -0.00009 0.00000 0.00000 -0.00002 0.00008 0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00012 0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00002 -0.00002 0.00017 0.00005 -0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00003 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00004 -0.00003 -0.00007 -0.00003 0.00002 0.00000 -0.00011 -0.00003 0.00001 0.00005 -0.00004 0.00011 0.00001 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 -0.00007 0.00008 0.00048 0.00006 0.00046 0.00002 0.00009 0.00022 0.00018 -0.00002 0.00001 0.00005 0.00011 0.00014 0.00018 -0.00002 -0.00010 -0.00007 -0.00015 -0.00017 -0.00012 -0.00006 -0.00007 0.00006 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00009 -0.00009 -0.00010 -0.00001 0.00000 -0.00001 -0.00010 -0.00007 0.00000 -0.00010 -0.00001 -0.00001 0.00012 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00008 0.00003 0.00004 0.00025 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00014 0.00003 -0.00001 0.00014 -0.00001 0.00003 -0.00015 0.00006 -0.00003 -0.00001 0.00002 0.00004 0.00004 -0.00014 0.00019 0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00005 -0.00003 0.00002 0.00005 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00004 0.00003 -0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00015 -0.00000 0.00004 0.00006 -0.00004 0.00012 0.00003 -0.00000 -0.00005 0.00007 -0.00004 -0.00008 0.00003 0.00017 0.00031 0.00020 0.00034 -0.00028 -0.00010 0.00027 0.00016 -0.00002 -0.00001 -0.00004 0.00011 0.00012 0.00009 -0.00006 -0.00009 -0.00006 -0.00010 -0.00004 0.00001 0.00010 0.00008 -0.00013 -0.00008 -0.00015 -0.00091 -0.00091 -0.00099 -0.00093 -0.00093 -0.00101 -0.00006 -0.00017 -0.00023 -0.00002 -0.00003 0.00009 0.00005 1.83176 1.83636 3.17877 1.91178 2.96856 1.82166 1.81999 1.82118 1.85202 3.48144 1.92191 1.98581 2.98027 3.50336 2.73945 1.86092 3.40273 1.84209 1.81798 1.82015 3.28866 1.87959 1.85773 1.82455 1.82482 3.60759 1.84991 1.84061 1.84467 2.09074 1.86923 1.86810 2.11446 1.96571 1.86173 1.88455 1.86556 2.81650 2.06643 1.86972 1.78081 2.74860 1.93388 2.28297 1.91165 1.85936 2.22031 2.19687 1.65075 1.86215 2.09007 1.81692 2.11158 1.89844 1.83908 2.03961 2.04941 1.88980 2.02175 1.86195 2.82968 2.88125 2.88871 2.92215 3.06057 2.88161 3.16435 3.03253 3.18789 3.04329 3.23138 3.15105 0.71480 2.39089 -1.60808 -1.31411 0.36198 2.64620 -0.44026 2.04257 1.48653 -2.31383 3.03488 -0.88257 -3.10630 0.93382 0.42720 2.25603 -1.83214 -1.52617 0.30265 2.49767 -0.98311 -3.04565 0.97921 -1.08333 -2.35306 -0.30704 2.92833 0.74551 0.64217 -1.25146 2.89300 -0.09208 -2.11661 2.06475 -3.10588 1.15278 -0.94904 -2.30573 -1.98914 2.08284 -0.65698 1.53025 1.18585 -0.91883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001558 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.728695e-09 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 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 26 10 12 19 13 25 14 19 16 28 18 21 20 21 23 24 27 26 27 0.9693 0.9718 1.6821 1.0117 1.5709 0.964 0.9631 0.9637 0.9801 1.8423 1.017 1.0509 1.5771 1.8539 1.4495 0.9848 1.8006 0.9748 0.962 0.9632 1.7403 0.9946 0.9831 0.9655 0.9657 1.9091 0.9789 0.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 7 5 5 11 13 4 4 16 6 6 18 10 10 10 14 14 20 23 23 24 12 12 26 7 22 1 1 1 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 3 20 20 11 26 26 10 12 12 13 11 14 14 19 16 28 28 18 21 21 14 20 21 20 21 21 24 27 27 26 27 27 25 25 105.6924 119.7827 107.0974 107.035 121.1415 112.6275 106.6672 107.9854 106.8855 161.3757 118.3988 107.126 102.0305 157.4806 110.811 130.7939 109.5286 106.5334 127.218 125.8674 94.5816 106.696 119.754 104.1007 120.9817 108.7717 105.371 116.8587 117.4219 108.2761 115.8402 106.6802 162.1312 165.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 9 9 1 17 9 9 9 1 4 10 12 20 21 4 10 12 20 15 19 25 19 19 15 19 25 19 7 7 1 11 23 7 7 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.5115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.424 175.358 165.1124 181.3038 173.7491 182.6495 174.3697 185.1375 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 2 2 2 3 3 3 10 10 12 12 8 26 8 11 4 4 4 12 12 12 4 4 10 10 7 7 5 11 13 13 13 6 6 6 18 18 18 23 23 24 12 27 12 1 1 1 1 1 1 9 9 9 9 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 13 13 14 14 14 17 17 17 17 17 17 22 22 22 25 25 25 19 19 19 19 19 19 15 15 15 15 11 11 26 26 19 19 19 19 19 19 25 25 25 25 13 13 14 14 19 19 19 19 19 19 19 19 19 24 27 27 26 26 27 10 14 21 10 14 21 16 28 16 28 13 13 25 25 14 20 21 14 20 21 26 27 26 27 5 14 19 19 10 20 21 10 14 20 10 14 20 27 25 25 7 7 22 40.955 136.9904 -92.1402 -75.2909 20.7445 151.6139 -25.2344 117.013 85.1606 -132.592 173.9015 -50.5614 -177.9933 53.4946 24.4776 129.2611 -104.9719 -87.4497 17.3339 143.1009 -56.3247 -174.4973 56.1081 -62.0645 -134.8183 -17.5923 167.7757 42.7099 36.801 -71.6986 165.7651 -5.2236 -121.2207 118.3584 -177.9002 66.1028 -54.3182 -132.105 -113.9591 119.3512 -37.6408 87.6789 67.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0254596047 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:-2.2124,-.669,-.3593;-2.2177,-.6121,-1.3226;-2.3298,.2385,-.0473;2.2673,.4901,-.0637;.0321,.7974,3.299;1.3179,-4.35,1.2489;-1.445,2.033,.5005;-1.8947,2.8468,.7405;1.6978,-.0016,-.7453;1.1003,-.6361,-.2082;-.8997,1.7672,1.2677;1.0631,.7001,-1.2158;.2406,.8743,2.3643;.1703,-.0267,1.9793;2.8294,1.1899,1.2058;2.0931,1.3056,1.8273;.4671,-3.9087,1.2087;-.1671,-4.495,1.6265;.0868,-1.3002,.7296;-.8134,-1.1932,.3147;.2264,-2.2542,.9314;-1.7318,.1189,-3.2629;-1.3558,-.5206,-3.8746;-2.4367,.5569,-3.7485;.1245,1.6361,-1.7245;-.4508,1.9413,-.9924;-.4636,1.2328,-2.3855;3.323,2.0122,1.1694; 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0.7048402 0.5900336 0.4505554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 4.54312154e-02 3.57651263e-01 4.32852173e-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 0.000342563 -0.001853548 0.001341602 -0.000617673 0.000608338 -0.004490097 -0.000564176 0.004212019 0.000829624 -0.000783034 -0.000972204 -0.001707355 -0.000600007 0.000063519 0.003374763 0.003684579 -0.002115864 -0.000103348 -0.000033925 -0.002920601 -0.003337309 -0.001870818 0.002833787 0.000932306 0.001574395 -0.000422409 -0.000097758 0.001017916 0.001184109 -0.000783804 0.001204360 0.000114583 0.003038332 0.001252547 -0.001280884 0.001232448 0.002175699 0.001867433 -0.003154096 -0.000155943 -0.002785359 -0.000279908 0.000241780 -0.001449267 -0.001143349 -0.003006788 0.000716533 0.002804765 -0.000546608 0.002922468 -0.000935877 -0.002747277 -0.002540773 0.001572901 -0.000050841 -0.000221499 0.001198588 0.000071320 -0.001033915 0.000136578 -0.000337940 0.000033188 0.000075081 0.001680906 0.000758126 0.005618018 0.001215573 -0.002749396 -0.002719534 -0.003044594 0.001606618 -0.002063704 0.000370438 0.000930849 -0.000901819 -0.001327208 0.000489554 0.000666198 -0.001900952 -0.000448840 -0.001753786 0.002755705 0.002453434 0.000650539 0.005618018 0.001893032 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659529255467 -688.659530608113 -0.000001352647 -688.659530614190 -0.000000006077 -688.659530622191 -0.000000008001 -688.659530622439 -0.000000000248 -688.659530622458 -0.000000000019 -688.659530622 6 6.864479426098e+02 -2.832271487843e+03 8.489853167602e+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) PT23230.500S Tue Aug 1 12:41:51 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 -0.553906 0.329449 0.292586 0.453231 0.318025 0.305597 -0.699205 0.329532 -0.594698 0.424597 0.361016 0.466505 -0.649043 0.349738 -0.609329 0.335646 -0.623931 0.309168 -0.917676 0.424302 0.548088 -0.618409 0.297523 0.307361 -0.614231 0.352182 0.362936 0.312945 1.00000 -19.30717 -19.29401 -19.27745 -19.27227 -19.27056 -19.26989 -19.26352 -19.26260 -19.24716 -1.21530 -1.18215 -1.17060 -1.16221 -1.16162 -1.15494 -1.14973 -1.14635 -1.13155 -0.71425 -0.70953 -0.69866 -0.69840 -0.68566 -0.68190 -0.68022 -0.67941 -0.67662 -0.65853 -0.58711 -0.58460 -0.55964 -0.55746 -0.54202 -0.53221 -0.52145 -0.51939 -0.50320 -0.48428 -0.47846 -0.47064 -0.46853 -0.46647 -0.46173 -0.46039 -0.44287 -0.13232 -0.11381 -0.09975 -0.08322 -0.07031 -0.05362 -0.04025 -0.03590 -0.02298 -0.01555 -0.01288 -0.00356 0.00176 0.00227 0.01075 0.02000 0.02369 0.03125 0.03991 0.05016 0.05564 0.05820 0.06112 0.06611 0.07440 0.07912 0.08540 0.09476 0.10110 0.10321 0.11003 0.11148 0.11829 0.12058 0.12593 0.13017 0.13868 0.14072 0.14683 0.14889 0.15690 0.15937 0.17004 0.18088 0.18865 0.21036 0.22354 0.23390 0.24219 0.27413 0.28282 0.30213 0.32135 0.33767 0.35307 0.35968 0.36942 0.37921 0.38688 0.39626 0.41087 0.41525 0.42189 0.42758 0.43675 0.46034 0.46657 0.47426 0.48161 0.49522 0.51202 0.52094 0.56193 0.57054 0.76438 0.78316 0.78972 0.79895 0.81299 0.82421 0.83332 0.83781 0.84925 0.85620 0.86520 0.88036 0.88727 0.89692 0.90155 0.90485 0.92043 0.93132 0.93420 0.94022 0.94607 0.95423 0.96709 0.97739 0.98417 1.00445 1.02690 1.03832 1.08278 1.10744 1.11408 1.12233 1.13503 1.14587 1.15215 1.16338 1.16987 1.18625 1.21243 1.21852 1.23981 1.25408 1.26686 1.27866 1.29799 1.31844 1.32641 1.33846 1.35862 1.36442 1.38353 1.38607 1.42324 1.44052 1.44354 1.45179 1.45472 1.47151 1.48445 1.50924 1.51406 1.53775 1.54044 1.55267 1.56722 1.60876 1.61865 1.62875 1.66121 1.67914 1.70648 1.75148 1.78919 1.81906 1.84850 1.89021 1.89388 1.90161 1.94091 1.94893 1.99164 2.02254 2.06353 2.07594 2.10818 2.13866 2.14709 2.16876 2.17907 2.18733 2.21899 2.24438 2.26972 2.29262 2.31585 2.33236 2.37347 2.39909 2.40537 2.43323 2.45387 2.48839 2.52120 2.56533 2.56686 2.59587 2.63973 2.64991 2.67326 2.68378 2.72623 2.74729 2.93175 2.93780 2.94148 2.94909 2.97090 2.97600 2.98206 2.99852 3.00137 3.00608 3.02204 3.02861 3.04036 3.05975 3.07317 3.09337 3.14896 3.15656 3.15930 3.17099 3.17439 3.18621 3.19052 3.19825 3.21838 3.23404 3.43857 3.53088 3.55660 3.56499 3.57512 3.58000 3.58873 3.59779 3.63819 3.68680 3.72475 3.72756 3.73509 3.76663 3.77527 3.78759 3.79197 3.80086 3.83261 4.79677 4.81696 4.83294 4.83750 4.86155 4.89609 4.90420 4.91708 5.00609 5.19311 5.21569 5.24536 5.25643 5.26848 5.28828 5.33798 5.35631 5.45204 5.48666 5.50523 5.50914 5.53198 5.53437 5.56813 5.58932 5.60698 5.66297 49.70648 49.72572 49.73086 49.75825 49.76473 49.77659 49.79569 49.80912 49.84855 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 -0.582060 0.342504 0.298725 0.430342 0.328193 0.307998 -0.687326 0.327091 -0.548948 0.416893 0.349766 0.472784 -0.656317 0.344380 -0.652019 0.350776 -0.626966 0.307931 -0.903220 0.417008 0.544663 -0.624980 0.300846 0.306946 -0.638005 0.351063 0.378246 0.343689 1.00000 -3.76736194e-01 7.09791972e-01 3.22029077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9576 1.8041 0.8185 2.2004 -6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480 19.0939 0.6343 -19.7282 3.8274 -0.6763 -11.4480 39.8273 31.3076 20.0944 -69.3259 83.5819 -6.6546 -11.3087 -16.2590 -14.4465 -24.2727 -697.8393 -741.6142 -485.2613 41.2107 -18.1700 -87.6515 -25.8559 -6.8784 -73.0829 2.2012 -217.9623 -181.7653 -81.1401 31.2408 5.1933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6595306 7.847E-9 5.67E-6 -9.3896356,3.1057476,6.283888,-5.283256,13.8792922,0.1837466 C01 [X(H19O9)] -0.3494559 -0.7361293 0.292287 0.000003810 0.000003475 -0.000003260 -0.000004352 0.000003417 0.000005872 -0.000002049 -0.000004979 -0.000003289 -0.000009714 0.000004388 -0.000004256 -0.000000608 0.000003226 -0.000003178 -0.000002834 0.000001852 0.000001269 0.000001826 0.000000287 -0.000004331 -0.000000892 -0.000003398 0.000003300 -0.000006827 -0.000013446 -0.000005475 0.000003558 -0.000000755 -0.000002500 -0.000003314 0.000004524 -0.000001651 0.000014965 -0.000002435 0.000007066 -0.000002437 -0.000012975 0.000001010 0.000005444 0.000005875 0.000000419 0.000014255 0.000009624 0.000012345 -0.000004790 -0.000005540 -0.000005684 -0.000000921 -0.000005992 0.000000679 0.000005458 0.000000543 -0.000002169 -0.000012470 0.000000669 -0.000000356 0.000009523 -0.000004595 0.000007526 0.000004039 0.000007748 -0.000001767 0.000001631 -0.000001910 -0.000002535 -0.000000882 0.000001831 0.000001774 0.000001738 -0.000000264 0.000002234 -0.000013942 0.000000605 0.000007345 0.000003101 0.000007648 0.000004265 0.000001230 0.000000318 -0.000009968 -0.000004549 0.000000256 -0.000004685 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:-2.1245,-.5615,-.4114;-2.2087,-.5193,-1.3762;-2.1938,.3568,-.1011;2.2644,.6231,-.0544;-.0103,.7459,3.3194;1.1871,-4.5535,1.0093;-1.3817,2.0612,.476;-1.8411,2.8766,.7061;1.7744,.0541,-.7323;1.2069,-.6046,-.2046;-.8534,1.7986,1.2585;1.1104,.6759,-1.2585;.2412,.8218,2.3919;.1871,-.0809,2.0019;2.6316,1.5338,1.1718;1.966,1.4478,1.8787;.5036,-3.9616,1.3411;-.0957,-4.5022,1.8667;.1514,-1.3358,.7111;-.7358,-1.2133,.2784;.2693,-2.2875,.9272;-1.8781,.0838,-3.2801;-1.5908,-.5893,-3.9098;-2.5974,.555,-3.7194;.1049,1.5501,-1.8292;-.438,1.9114,-1.0991;-.5125,1.1339,-2.4572;3.4847,1.7534,1.5584; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF49 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:-2.1245,-.5615,-.4114;-2.2087,-.5193,-1.3762;-2.1938,.3568,-.1011;2.2644,.6231,-.0544;-.0103,.7459,3.3194;1.1871,-4.5535,1.0093;-1.3817,2.0612,.476;-1.8411,2.8766,.7061;1.7744,.0541,-.7323;1.2069,-.6046,-.2046;-.8534,1.7986,1.2585;1.1104,.6759,-1.2585;.2412,.8218,2.3919;.1871,-.0809,2.0019;2.6316,1.5338,1.1718;1.966,1.4478,1.8787;.5036,-3.9616,1.3411;-.0957,-4.5022,1.8667;.1514,-1.3358,.7111;-.7358,-1.2133,.2784;.2693,-2.2875,.9272;-1.8781,.0838,-3.2801;-1.5908,-.5893,-3.9098;-2.5974,.555,-3.7194;.1049,1.5501,-1.8292;-.438,1.9114,-1.0991;-.5125,1.1339,-2.4572;3.4847,1.7534,1.5584; Optimization basicity/ CONF49 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/CONF49/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 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 26 10 12 19 13 25 14 19 16 28 18 21 20 21 23 24 27 26 27 0.9693 0.9718 1.6821 1.0117 1.5709 0.964 0.9631 0.9637 0.9801 1.8423 1.017 1.0509 1.5771 1.8539 1.4495 0.9848 1.8006 0.9748 0.962 0.9632 1.7403 0.9946 0.9831 0.9655 0.9657 1.9091 0.9789 0.974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 7 5 5 11 13 4 4 16 6 6 18 10 10 10 14 14 20 23 23 24 12 12 26 7 22 1 1 1 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 3 20 20 11 26 26 10 12 12 13 11 14 14 19 16 28 28 18 21 21 14 20 21 20 21 21 24 27 27 26 27 27 25 25 105.6924 119.7827 107.0974 107.035 121.1415 112.6275 106.6672 107.9854 106.8855 161.3757 118.3988 107.126 102.0305 157.4806 110.811 130.7939 109.5286 106.5334 127.218 125.8674 94.5816 106.696 119.754 104.1007 120.9817 108.7717 105.371 116.8587 117.4219 108.2761 115.8402 106.6802 162.1312 165.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 9 9 1 17 9 9 9 1 17 4 10 12 20 21 4 10 12 20 21 15 19 25 19 19 15 19 25 19 19 7 7 1 11 23 7 7 1 11 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.5115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.424 175.358 165.1124 181.3038 173.7491 182.6495 174.3697 185.1375 180.5406 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 2 2 2 3 3 3 10 10 12 12 8 26 8 11 4 4 4 12 12 12 4 4 10 10 7 7 5 11 13 13 13 6 6 6 18 18 18 23 23 24 12 27 12 26 1 1 1 1 1 1 9 9 9 9 7 7 7 7 9 9 9 9 9 9 9 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00025 0.00061 0.00065 0.00069 0.00093 0.00139 0.00207 0.00382 0.00473 0.00594 0.00607 0.00649 0.00739 0.00849 0.00901 0.00952 0.01042 0.01062 0.01099 0.01196 0.01216 0.01273 0.01353 0.01511 0.01589 0.01617 0.01640 0.01715 0.01790 0.01858 0.01938 0.02034 0.02257 0.02363 0.02625 0.02700 0.03218 0.03458 0.03699 0.04046 0.04387 0.05076 0.05377 0.05447 0.05949 0.06300 0.08056 0.08460 0.08855 0.10112 0.10376 0.10454 0.10914 0.11161 0.17117 0.29985 0.31641 0.38119 0.40361 0.43174 0.44505 0.46029 0.46807 0.47305 0.48056 0.49170 0.50113 0.50437 0.52686 0.52991 0.53229 0.53412 0.53489 0.53992 0.54101 0.54376 0.75542 Angle between quadratic step and forces= 81.47 degrees. 1 2 0.00067217 0.00000073 0.00000074 0.00000002 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 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 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 1.83177 1.83637 3.17865 1.91178 2.96854 1.82167 1.82000 1.82118 1.85203 3.48143 1.92192 1.98589 2.98024 3.50332 2.73920 1.86094 3.40273 1.84209 1.81799 1.82016 3.28864 1.87961 1.85773 1.82456 1.82482 3.60763 1.84992 1.84062 1.84468 2.09060 1.86920 1.86811 2.11432 1.96572 1.86169 1.88470 1.86550 2.81654 2.06645 1.86970 1.78077 2.74855 1.93402 2.28278 1.91163 1.85936 2.22037 2.19680 1.65076 1.86220 2.09010 1.81690 2.11153 1.89842 1.83907 2.03957 2.04940 1.88978 2.02179 1.86192 2.82972 2.88129 2.88872 2.92210 3.06057 2.88176 3.16435 3.03249 3.18784 3.04333 3.23126 3.15103 0.71480 2.39093 -1.60815 -1.31407 0.36206 2.64616 -0.44042 2.04226 1.48633 -2.31417 3.03515 -0.88246 -3.10657 0.93366 0.42721 2.25603 -1.83211 -1.52628 0.30253 2.49758 -0.98305 -3.04555 0.97927 -1.08323 -2.35302 -0.30704 2.92824 0.74543 0.64230 -1.25138 2.89315 -0.09117 -2.11570 2.06574 -3.10494 1.15371 -0.94803 -2.30567 -1.98896 2.08307 -0.65696 1.53029 1.18577 -0.91888 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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 -0.00001 0.00024 -0.00001 0.00017 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 0.00022 0.00020 -0.00002 -0.00012 0.00000 -0.00001 -0.00001 0.00012 -0.00005 -0.00002 -0.00001 -0.00001 -0.00010 -0.00001 0.00000 -0.00004 0.00028 0.00012 -0.00002 0.00038 -0.00022 -0.00000 -0.00024 0.00008 -0.00011 -0.00020 0.00004 0.00021 0.00005 -0.00020 0.00016 0.00005 -0.00002 -0.00010 0.00016 -0.00000 -0.00010 -0.00018 0.00008 0.00014 0.00007 0.00000 0.00002 -0.00003 0.00028 -0.00005 0.00009 -0.00026 -0.00027 -0.00008 0.00007 0.00013 -0.00028 -0.00007 0.00007 0.00010 -0.00005 0.00032 0.00016 -0.00017 -0.00022 0.00014 -0.00026 -0.00031 0.00004 -0.00000 0.00005 -0.00000 0.00004 -0.00054 -0.00021 0.00104 0.00092 0.00015 0.00023 0.00011 0.00039 0.00046 0.00035 -0.00010 -0.00044 -0.00017 -0.00050 -0.00020 -0.00011 -0.00009 0.00001 0.00002 0.00010 -0.00014 -0.00230 -0.00222 -0.00256 -0.00265 -0.00257 -0.00291 0.00000 0.00118 0.00119 -0.00050 -0.00033 -0.00122 -0.00162 -0.00002 -0.00001 0.00024 -0.00001 0.00017 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 0.00022 0.00020 -0.00002 -0.00012 0.00000 -0.00001 -0.00001 0.00012 -0.00005 -0.00002 -0.00001 -0.00001 -0.00010 -0.00001 0.00000 -0.00004 0.00028 0.00012 -0.00002 0.00038 -0.00022 -0.00000 -0.00024 0.00008 -0.00011 -0.00020 0.00004 0.00021 0.00005 -0.00020 0.00016 0.00005 -0.00002 -0.00010 0.00016 -0.00000 -0.00010 -0.00018 0.00008 0.00014 0.00007 0.00000 0.00002 -0.00003 0.00028 -0.00005 0.00009 -0.00026 -0.00027 -0.00008 0.00007 0.00013 -0.00028 -0.00007 0.00007 0.00010 -0.00005 0.00032 0.00016 -0.00017 -0.00022 0.00014 -0.00026 -0.00031 0.00004 -0.00000 0.00005 -0.00000 0.00004 -0.00054 -0.00021 0.00104 0.00092 0.00015 0.00023 0.00011 0.00039 0.00046 0.00035 -0.00010 -0.00044 -0.00017 -0.00050 -0.00020 -0.00011 -0.00009 0.00001 0.00002 0.00010 -0.00014 -0.00230 -0.00222 -0.00256 -0.00265 -0.00257 -0.00291 0.00000 0.00118 0.00119 -0.00050 -0.00033 -0.00122 -0.00162 1.83176 1.83636 3.17889 1.91177 2.96871 1.82166 1.82000 1.82118 1.85201 3.48140 1.92193 1.98583 2.98022 3.50354 2.73940 1.86092 3.40260 1.84209 1.81798 1.82015 3.28875 1.87957 1.85772 1.82455 1.82482 3.60753 1.84991 1.84062 1.84464 2.09088 1.86932 1.86810 2.11470 1.96550 1.86169 1.88446 1.86558 2.81643 2.06625 1.86974 1.78098 2.74860 1.93382 2.28295 1.91168 1.85934 2.22027 2.19696 1.65076 1.86210 2.08992 1.81698 2.11166 1.89849 1.83907 2.03959 2.04936 1.89006 2.02175 1.86201 2.82946 2.88101 2.88864 2.92217 3.06070 2.88147 3.16428 3.03256 3.18794 3.04327 3.23158 3.15119 0.71463 2.39071 -1.60802 -1.31433 0.36175 2.64620 -0.44042 2.04231 1.48633 -2.31412 3.03462 -0.88267 -3.10553 0.93458 0.42737 2.25626 -1.83199 -1.52589 0.30299 2.49793 -0.98316 -3.04599 0.97911 -1.08373 -2.35323 -0.30715 2.92815 0.74544 0.64231 -1.25127 2.89300 -0.09347 -2.11792 2.06318 -3.10759 1.15114 -0.95094 -2.30567 -1.98779 2.08426 -0.65746 1.52995 1.18455 -0.92050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.003968 0.000672 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.112008e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 608.2040447732 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) -0.0253469222 0.000000 0.969334 0.000000 0.971767 1.547091 0.000000 4.559991 4.802124 4.466355 0.000000 4.483111 5.336829 4.076613 4.070766 0.000000 5.377849 5.787608 6.064149 5.393405 5.903693 0.000000 2.866696 3.282269 1.974222 3.955227 3.419911 7.116013 0.000000 3.626249 4.000372 2.669346 4.744635 3.836742 8.029167 0.963726 0.000000 3.960241 4.075280 4.029420 1.011672 4.481020 4.960625 3.930606 4.806990 0.000000 3.338141 3.611919 3.535468 1.627283 3.965301 4.131301 3.777681 4.715744 1.017038 0.000000 3.158281 3.761795 2.392514 3.581382 2.462933 6.676443 0.980051 1.562901 3.729897 3.487276 0.000000 3.565595 3.529645 3.515513 1.668651 4.713532 5.700439 3.337406 4.173009 1.050889 1.661210 3.384149 0.000000 3.920303 4.690257 3.515733 3.180665 0.963986 5.630233 2.800151 3.376376 3.563742 3.115865 1.853875 3.755219 0.000000 3.376202 4.164520 3.206653 3.006541 1.567840 4.689307 3.062385 3.812995 3.164474 2.486595 2.273249 3.472110 0.984766 0.000000 5.433020 5.842548 5.127363 1.570885 3.494580 6.258397 4.107232 4.693078 2.559283 2.914931 3.496140 2.992716 2.776557 3.044997 0.000000 5.100397 5.647211 4.734264 2.122731 2.544288 6.113704 3.681178 4.232024 2.965890 3.021344 2.908009 3.342129 1.905198 2.348700 0.974792 0.000000 4.640971 5.156438 5.291848 5.105546 5.132079 0.963105 6.369992 7.256778 4.694581 3.762030 5.918444 5.350853 4.904436 3.949276 5.895397 5.629246 0.000000 4.983452 5.553743 5.646552 5.960614 5.446128 1.543783 6.831271 7.670682 5.568800 4.601974 6.375272 6.167143 5.360419 4.432417 6.659866 6.297026 0.963186 0.000000 2.653219 3.254744 3.004058 2.981230 3.341055 3.393395 3.734369 4.659836 2.578589 1.577074 3.336740 2.974164 2.736440 1.800646 3.820710 3.521926 2.723159 3.379728 0.000000 1.682070 2.321365 2.175963 3.533262 3.689435 3.922841 3.343429 4.258095 2.988084 2.092321 3.169515 3.056032 3.092325 2.259276 4.436607 4.115975 3.196615 3.707992 0.994649 0.000000 3.240585 3.817374 3.757173 3.662750 3.873295 2.446150 4.673449 5.583055 3.240759 2.234372 4.250509 3.777109 3.437132 2.455846 4.499201 4.211483 1.740272 2.433206 0.983069 1.607814 0.000000 2.950645 2.024308 3.206225 5.277874 6.890532 7.021302 4.273670 4.867289 4.453354 4.410164 4.958763 3.656263 6.099728 5.673740 6.500665 6.576464 6.587272 7.120196 4.697181 3.956038 5.285405 0.000000 3.538958 2.608802 3.970476 5.585409 7.519413 6.901368 5.128748 5.777697 4.672777 4.642834 5.740874 3.990821 6.712549 6.194170 6.939659 7.092749 6.582533 7.135352 4.994513 4.319913 5.453464 0.965513 0.000000 3.523241 2.606944 3.646162 6.088866 7.501622 7.923402 4.620382 5.054424 5.318480 5.307684 5.419247 4.451802 6.743652 6.394649 7.226655 7.277390 7.458161 7.939673 5.546240 4.751367 6.155415 0.965655 1.535896 0.000000 3.382220 3.136889 3.113553 2.945011 5.212298 6.817797 2.790219 3.460406 2.495716 2.914909 3.242603 1.449521 4.285639 4.164702 3.923131 4.150072 6.370884 7.094380 3.844974 3.575639 4.727842 2.861277 3.432366 3.444589 0.000000 3.071232 3.019943 2.548623 3.170838 4.589580 6.991482 1.842291 2.481770 2.911830 3.136247 2.396634 1.987310 3.719612 3.738489 3.836962 3.855068 6.429031 7.074382 3.764087 3.427781 4.715621 3.189071 3.934748 3.656309 0.978935 0.000000 3.107802 2.603593 2.996969 3.707531 5.811330 6.874011 3.196728 3.848207 3.061240 3.324623 3.790099 2.068951 4.917214 4.674300 4.818202 5.004153 6.436086 7.115857 4.071663 3.611500 4.875635 1.909075 2.498460 2.505008 0.974012 1.566644 0.000000 6.379893 6.796441 6.078644 2.316879 4.041152 6.734820 4.994883 5.509270 3.325723 3.722490 4.348717 3.838413 3.476031 3.799481 0.962041 1.581994 6.449468 7.214390 4.622994 5.315280 5.202601 7.413362 7.819889 8.141489 4.789666 4.740807 5.699718 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0897,1.4824,1.2526;1.8596,1.7332,.7197;1.3172,.6289,1.6577;-.8288,-1.4581,-1.657;-2.11,-1.5093,2.2066;-3.4414,3.2227,-1.0629;1.2675,-1.3443,1.6951;1.7021,-1.9258,2.3289;-.3462,-.5817,-1.8069;-.7511,.0889,-1.1583;.3079,-1.5387,1.7383;.6577,-.7117,-1.5245;-1.5202,-1.4363,1.4476;-1.6203,-.5245,1.0892;-1.4959,-2.7254,-1.0115;-1.7208,-2.5605,-.0774;-3.0714,2.9021,-.2335;-3.4047,3.4835,.4583;-1.2295,.9228,.0918;-.4112,1.296,.5165;-1.8832,1.6475,-.0263;3.3681,1.5695,-.6202;3.3782,2.2029,-1.3489;4.267,1.5711,-.2673;1.981,-.9089,-.9669;1.8825,-1.1909,-.0347;2.5608,-.1262,-.9624;-2.1066,-3.3709,-1.3802; 0.7048402 0.5900336 0.4505554 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= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659530622454 -688.659530622 1 6.864479461513e+02 -2.832271499526e+03 8.489853249013e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D+01 1.12D+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= 1.36D+00 1.43D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D-02 9.47D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.72D-05 6.40D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.32D-08 3.05D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.13D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.57D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.112 1.995 76.493 0.077 -1.036 70.975 90.424 1.321 87.553 0.463 -2.336 86.775 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3805S Tue Aug 1 12:49:48 2023 -19.30717 -19.29401 -19.27745 -19.27227 -19.27056 -19.26989 -19.26352 -19.26259 -19.24716 -1.21530 -1.18215 -1.17060 -1.16221 -1.16162 -1.15494 -1.14973 -1.14635 -1.13155 -0.71425 -0.70953 -0.69866 -0.69840 -0.68566 -0.68190 -0.68022 -0.67941 -0.67662 -0.65853 -0.58711 -0.58460 -0.55964 -0.55746 -0.54202 -0.53221 -0.52145 -0.51939 -0.50320 -0.48428 -0.47846 -0.47064 -0.46853 -0.46647 -0.46173 -0.46039 -0.44287 -0.13232 -0.11381 -0.09975 -0.08322 -0.07031 -0.05362 -0.04025 -0.03590 -0.02298 -0.01555 -0.01288 -0.00356 0.00176 0.00227 0.01075 0.02000 0.02369 0.03125 0.03991 0.05016 0.05564 0.05820 0.06112 0.06611 0.07440 0.07912 0.08540 0.09476 0.10110 0.10321 0.11003 0.11148 0.11829 0.12058 0.12593 0.13017 0.13868 0.14072 0.14683 0.14889 0.15690 0.15937 0.17004 0.18088 0.18865 0.21036 0.22354 0.23390 0.24219 0.27413 0.28282 0.30213 0.32135 0.33767 0.35307 0.35968 0.36942 0.37921 0.38688 0.39626 0.41087 0.41525 0.42189 0.42758 0.43675 0.46034 0.46657 0.47426 0.48161 0.49522 0.51202 0.52094 0.56193 0.57054 0.76438 0.78316 0.78972 0.79895 0.81299 0.82421 0.83332 0.83781 0.84925 0.85620 0.86520 0.88036 0.88727 0.89692 0.90155 0.90485 0.92043 0.93132 0.93420 0.94022 0.94607 0.95423 0.96709 0.97739 0.98417 1.00445 1.02690 1.03832 1.08278 1.10744 1.11408 1.12233 1.13503 1.14587 1.15215 1.16338 1.16987 1.18625 1.21243 1.21852 1.23981 1.25408 1.26686 1.27866 1.29799 1.31844 1.32641 1.33846 1.35862 1.36442 1.38353 1.38607 1.42324 1.44052 1.44354 1.45179 1.45472 1.47151 1.48445 1.50924 1.51406 1.53775 1.54044 1.55267 1.56722 1.60876 1.61865 1.62875 1.66121 1.67914 1.70648 1.75148 1.78919 1.81906 1.84850 1.89021 1.89388 1.90161 1.94091 1.94893 1.99164 2.02254 2.06353 2.07594 2.10818 2.13866 2.14709 2.16876 2.17907 2.18733 2.21899 2.24438 2.26972 2.29262 2.31585 2.33236 2.37347 2.39909 2.40537 2.43323 2.45387 2.48839 2.52120 2.56533 2.56686 2.59587 2.63973 2.64991 2.67326 2.68378 2.72623 2.74729 2.93175 2.93780 2.94148 2.94909 2.97090 2.97600 2.98206 2.99852 3.00137 3.00608 3.02204 3.02861 3.04036 3.05975 3.07317 3.09337 3.14896 3.15656 3.15930 3.17099 3.17439 3.18621 3.19052 3.19825 3.21838 3.23404 3.43857 3.53088 3.55660 3.56499 3.57512 3.58000 3.58873 3.59779 3.63819 3.68680 3.72475 3.72756 3.73509 3.76663 3.77527 3.78759 3.79197 3.80086 3.83261 4.79677 4.81696 4.83294 4.83750 4.86155 4.89609 4.90420 4.91708 5.00609 5.19311 5.21569 5.24536 5.25643 5.26848 5.28828 5.33798 5.35631 5.45204 5.48666 5.50523 5.50914 5.53198 5.53437 5.56813 5.58932 5.60698 5.66297 49.70648 49.72572 49.73086 49.75825 49.76473 49.77659 49.79569 49.80912 49.84855 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 -0.582060 0.342504 0.298725 0.430342 0.328194 0.307998 -0.687326 0.327091 -0.548948 0.416893 0.349766 0.472784 -0.656318 0.344380 -0.652019 0.350776 -0.626966 0.307931 -0.903220 0.417007 0.544663 -0.624980 0.300846 0.306946 -0.638006 0.351063 0.378246 0.343689 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 0.059168 -0.010469 0.771070 0.016256 0.042446 -0.011038 0.058451 -0.017189 0.091303 1.00000 -3.76736275e-01 7.09792131e-01 3.22029342e-01 8.01121732e+01 1.99496547e+00 7.64930305e+01 7.65887216e-02 -1.03639624e+00 7.09746129e+01 -0.8917 -0.0006 0.0005 0.0012 2.8922 7.5848 31.8050 40.7992 50.5998 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 31.7994 40.7893 50.5977 64.5214 66.8396 74.2463 85.5984 88.9883 105.7841 113.4506 134.8134 157.2201 180.8744 187.8551 191.3438 202.7109 206.0394 214.9835 235.4028 245.4509 268.6964 297.4105 310.2519 319.6073 322.1108 329.8518 364.6463 378.2216 390.1024 398.7790 441.8089 494.9569 515.5128 520.0193 572.0774 601.8715 627.3238 641.2778 704.9458 724.3920 756.9379 795.7044 833.1002 840.6532 889.3401 974.9366 1042.4154 1075.8623 1435.3712 1611.7491 1636.2942 1643.4322 1646.3505 1658.7202 1661.0641 1681.1380 1713.8280 1766.9644 1801.4786 2315.3664 2834.1913 3021.5323 3247.6033 3427.3701 3494.5975 3522.2297 3563.8513 3632.6647 3651.4370 3681.2114 3755.9637 3792.2485 3815.1077 3854.6240 3860.2368 3875.4405 3887.6913 3911.0654 5.5317 4.0716 4.6605 4.2243 3.8658 1.1766 5.9731 5.5515 5.4793 6.3793 4.8014 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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/ CONF49 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 45 608.2040447732 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) -0.0253469222 0.000000 0.969334 0.000000 0.971767 1.547091 0.000000 4.559991 4.802124 4.466355 0.000000 4.483111 5.336829 4.076613 4.070766 0.000000 5.377849 5.787608 6.064149 5.393405 5.903693 0.000000 2.866696 3.282269 1.974222 3.955227 3.419911 7.116013 0.000000 3.626249 4.000372 2.669346 4.744635 3.836742 8.029167 0.963726 0.000000 3.960241 4.075280 4.029420 1.011672 4.481020 4.960625 3.930606 4.806990 0.000000 3.338141 3.611919 3.535468 1.627283 3.965301 4.131301 3.777681 4.715744 1.017038 0.000000 3.158281 3.761795 2.392514 3.581382 2.462933 6.676443 0.980051 1.562901 3.729897 3.487276 0.000000 3.565595 3.529645 3.515513 1.668651 4.713532 5.700439 3.337406 4.173009 1.050889 1.661210 3.384149 0.000000 3.920303 4.690257 3.515733 3.180665 0.963986 5.630233 2.800151 3.376376 3.563742 3.115865 1.853875 3.755219 0.000000 3.376202 4.164520 3.206653 3.006541 1.567840 4.689307 3.062385 3.812995 3.164474 2.486595 2.273249 3.472110 0.984766 0.000000 5.433020 5.842548 5.127363 1.570885 3.494580 6.258397 4.107232 4.693078 2.559283 2.914931 3.496140 2.992716 2.776557 3.044997 0.000000 5.100397 5.647211 4.734264 2.122731 2.544288 6.113704 3.681178 4.232024 2.965890 3.021344 2.908009 3.342129 1.905198 2.348700 0.974792 0.000000 4.640971 5.156438 5.291848 5.105546 5.132079 0.963105 6.369992 7.256778 4.694581 3.762030 5.918444 5.350853 4.904436 3.949276 5.895397 5.629246 0.000000 4.983452 5.553743 5.646552 5.960614 5.446128 1.543783 6.831271 7.670682 5.568800 4.601974 6.375272 6.167143 5.360419 4.432417 6.659866 6.297026 0.963186 0.000000 2.653219 3.254744 3.004058 2.981230 3.341055 3.393395 3.734369 4.659836 2.578589 1.577074 3.336740 2.974164 2.736440 1.800646 3.820710 3.521926 2.723159 3.379728 0.000000 1.682070 2.321365 2.175963 3.533262 3.689435 3.922841 3.343429 4.258095 2.988084 2.092321 3.169515 3.056032 3.092325 2.259276 4.436607 4.115975 3.196615 3.707992 0.994649 0.000000 3.240585 3.817374 3.757173 3.662750 3.873295 2.446150 4.673449 5.583055 3.240759 2.234372 4.250509 3.777109 3.437132 2.455846 4.499201 4.211483 1.740272 2.433206 0.983069 1.607814 0.000000 2.950645 2.024308 3.206225 5.277874 6.890532 7.021302 4.273670 4.867289 4.453354 4.410164 4.958763 3.656263 6.099728 5.673740 6.500665 6.576464 6.587272 7.120196 4.697181 3.956038 5.285405 0.000000 3.538958 2.608802 3.970476 5.585409 7.519413 6.901368 5.128748 5.777697 4.672777 4.642834 5.740874 3.990821 6.712549 6.194170 6.939659 7.092749 6.582533 7.135352 4.994513 4.319913 5.453464 0.965513 0.000000 3.523241 2.606944 3.646162 6.088866 7.501622 7.923402 4.620382 5.054424 5.318480 5.307684 5.419247 4.451802 6.743652 6.394649 7.226655 7.277390 7.458161 7.939673 5.546240 4.751367 6.155415 0.965655 1.535896 0.000000 3.382220 3.136889 3.113553 2.945011 5.212298 6.817797 2.790219 3.460406 2.495716 2.914909 3.242603 1.449521 4.285639 4.164702 3.923131 4.150072 6.370884 7.094380 3.844974 3.575639 4.727842 2.861277 3.432366 3.444589 0.000000 3.071232 3.019943 2.548623 3.170838 4.589580 6.991482 1.842291 2.481770 2.911830 3.136247 2.396634 1.987310 3.719612 3.738489 3.836962 3.855068 6.429031 7.074382 3.764087 3.427781 4.715621 3.189071 3.934748 3.656309 0.978935 0.000000 3.107802 2.603593 2.996969 3.707531 5.811330 6.874011 3.196728 3.848207 3.061240 3.324623 3.790099 2.068951 4.917214 4.674300 4.818202 5.004153 6.436086 7.115857 4.071663 3.611500 4.875635 1.909075 2.498460 2.505008 0.974012 1.566644 0.000000 6.379893 6.796441 6.078644 2.316879 4.041152 6.734820 4.994883 5.509270 3.325723 3.722490 4.348717 3.838413 3.476031 3.799481 0.962041 1.581994 6.449468 7.214390 4.622994 5.315280 5.202601 7.413362 7.819889 8.141489 4.789666 4.740807 5.699718 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0897,1.4824,1.2526;1.8596,1.7332,.7197;1.3172,.6289,1.6577;-.8288,-1.4581,-1.657;-2.11,-1.5093,2.2066;-3.4414,3.2227,-1.0629;1.2675,-1.3443,1.6951;1.7021,-1.9258,2.3289;-.3462,-.5817,-1.8069;-.7511,.0889,-1.1583;.3079,-1.5387,1.7383;.6577,-.7117,-1.5245;-1.5202,-1.4363,1.4476;-1.6203,-.5245,1.0892;-1.4959,-2.7254,-1.0115;-1.7208,-2.5605,-.0774;-3.0714,2.9021,-.2335;-3.4047,3.4835,.4583;-1.2295,.9228,.0918;-.4112,1.296,.5165;-1.8832,1.6475,-.0263;3.3681,1.5695,-.6202;3.3782,2.2029,-1.3489;4.267,1.5711,-.2673;1.981,-.9089,-.9669;1.8825,-1.1909,-.0347;2.5608,-.1262,-.9624;-2.1066,-3.3709,-1.3802; 0.7048402 0.5900336 0.4505554 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= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659530622463 -688.659530622 1 6.864479407577e+02 -2.832271499094e+03 8.489853298630e+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. PT50.300S Tue Aug 1 12:49:55 2023 -19.30717 -19.29401 -19.27745 -19.27227 -19.27056 -19.26989 -19.26352 -19.26260 -19.24716 -1.21530 -1.18215 -1.17060 -1.16221 -1.16162 -1.15494 -1.14973 -1.14635 -1.13155 -0.71425 -0.70953 -0.69866 -0.69840 -0.68566 -0.68190 -0.68022 -0.67941 -0.67662 -0.65853 -0.58711 -0.58460 -0.55964 -0.55746 -0.54202 -0.53221 -0.52145 -0.51939 -0.50320 -0.48428 -0.47846 -0.47064 -0.46853 -0.46647 -0.46173 -0.46039 -0.44287 -0.13232 -0.11381 -0.09975 -0.08322 -0.07031 -0.05362 -0.04025 -0.03590 -0.02298 -0.01555 -0.01288 -0.00356 0.00176 0.00227 0.01075 0.02000 0.02369 0.03125 0.03991 0.05016 0.05564 0.05820 0.06112 0.06611 0.07440 0.07912 0.08540 0.09476 0.10110 0.10321 0.11003 0.11148 0.11829 0.12058 0.12593 0.13017 0.13868 0.14072 0.14683 0.14889 0.15690 0.15937 0.17004 0.18088 0.18865 0.21036 0.22354 0.23390 0.24219 0.27413 0.28282 0.30213 0.32135 0.33767 0.35307 0.35968 0.36942 0.37921 0.38688 0.39626 0.41087 0.41525 0.42189 0.42758 0.43675 0.46034 0.46657 0.47426 0.48161 0.49522 0.51202 0.52094 0.56193 0.57054 0.76438 0.78316 0.78972 0.79895 0.81299 0.82421 0.83332 0.83781 0.84925 0.85620 0.86520 0.88036 0.88727 0.89692 0.90155 0.90485 0.92043 0.93132 0.93420 0.94022 0.94607 0.95423 0.96709 0.97739 0.98417 1.00445 1.02690 1.03832 1.08278 1.10744 1.11408 1.12233 1.13503 1.14587 1.15215 1.16338 1.16987 1.18625 1.21243 1.21852 1.23981 1.25408 1.26686 1.27866 1.29799 1.31844 1.32641 1.33846 1.35862 1.36442 1.38353 1.38607 1.42324 1.44052 1.44354 1.45179 1.45472 1.47151 1.48445 1.50924 1.51406 1.53775 1.54044 1.55267 1.56722 1.60876 1.61865 1.62875 1.66121 1.67914 1.70648 1.75148 1.78919 1.81906 1.84850 1.89021 1.89388 1.90161 1.94091 1.94893 1.99164 2.02254 2.06353 2.07594 2.10818 2.13866 2.14709 2.16876 2.17907 2.18733 2.21899 2.24438 2.26972 2.29262 2.31585 2.33236 2.37347 2.39909 2.40537 2.43323 2.45387 2.48839 2.52120 2.56533 2.56686 2.59587 2.63973 2.64991 2.67326 2.68378 2.72623 2.74729 2.93175 2.93780 2.94148 2.94909 2.97090 2.97600 2.98206 2.99852 3.00137 3.00608 3.02204 3.02861 3.04036 3.05975 3.07317 3.09337 3.14896 3.15656 3.15930 3.17099 3.17439 3.18621 3.19052 3.19825 3.21838 3.23404 3.43857 3.53088 3.55660 3.56499 3.57512 3.58000 3.58873 3.59779 3.63819 3.68680 3.72475 3.72756 3.73509 3.76663 3.77527 3.78759 3.79197 3.80086 3.83261 4.79677 4.81696 4.83294 4.83750 4.86155 4.89609 4.90420 4.91708 5.00609 5.19311 5.21569 5.24536 5.25643 5.26848 5.28828 5.33798 5.35631 5.45204 5.48666 5.50523 5.50914 5.53198 5.53437 5.56813 5.58932 5.60698 5.66297 49.70648 49.72572 49.73086 49.75825 49.76473 49.77659 49.79569 49.80912 49.84855 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 -0.582060 0.342504 0.298725 0.430342 0.328193 0.307998 -0.687326 0.327091 -0.548948 0.416893 0.349766 0.472784 -0.656317 0.344380 -0.652019 0.350776 -0.626966 0.307931 -0.903220 0.417008 0.544663 -0.624980 0.300846 0.306946 -0.638005 0.351063 0.378246 0.343689 1.00000 -0.9576 1.8041 0.8185 2.2004 -6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480 19.0939 0.6343 -19.7282 3.8274 -0.6763 -11.4480 39.8273 31.3076 20.0944 -69.3259 83.5819 -6.6546 -11.3087 -16.2590 -14.4465 -24.2727 -697.8393 -741.6142 -485.2613 41.2107 -18.1700 -87.6515 -25.8559 -6.8784 -73.0829 2.2012 -217.9623 -181.7653 -81.1401 31.2408 5.1933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF49 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595306 RMSD=2.293e-09 Dipole=-0.3494558,-0.7361291,0.2922869 Quadrupole=-9.3896356,3.1057477,6.2838879,-5.2832552,13.8792918,0.1837468 PG=C01 [X(H19O9)] 0 -2.1245359651 -0.5615183289 -0.4114201249 0 -2.2086510394 -0.5192999572 -1.3761738956 0 -2.1937612589 0.3567681463 -0.101115136 0 2.2644020624 0.6230708982 -0.0543658791 0 -0.0102515046 0.745923033 3.319355212 0 1.1870936075 -4.5534882642 1.0093354656 0 -1.3817342668 2.0612143504 0.4759712782 0 -1.8410782749 2.8765689805 0.7061179836 0 1.7743866124 0.0540680616 -0.7323038457 0 1.2069122168 -0.6046094817 -0.2045893036 0 -0.8534013153 1.7986115938 1.2585336115 0 1.1104038603 0.6758635978 -1.2584830262 0 0.2412450741 0.8217830508 2.3918511384 0 0.1870528622 -0.0808748855 2.0019342153 0 2.6316126422 1.5337521451 1.1718050159 0 1.9659576805 1.4477546218 1.8787187354 0 0.503595479 -3.9615729331 1.3410538639 0 -0.0957140718 -4.5021949088 1.866680557 0 0.1514288569 -1.3357896548 0.711102725 0 -0.7357710484 -1.2132677421 0.2784464313 0 0.2692672481 -2.287544328 0.9272102459 0 -1.8780652842 0.083810975 -3.2800625509 0 -1.5907972575 -0.5893453083 -3.9097874066 0 -2.597373454 0.5550108499 -3.7194430623 0 0.1048825929 1.5500852996 -1.8292487351 0 -0.4380020786 1.9113591507 -1.0991320186 0 -0.5124923896 1.133906354 -2.4572163486 0 3.4847292706 1.7534281527 1.5584029571 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:-2.1245,-.5615,-.4114;-2.2087,-.5193,-1.3762;-2.1938,.3568,-.1011;2.2644,.6231,-.0544;-.0103,.7459,3.3194;1.1871,-4.5535,1.0093;-1.3817,2.0612,.476;-1.8411,2.8766,.7061;1.7744,.0541,-.7323;1.2069,-.6046,-.2046;-.8534,1.7986,1.2585;1.1104,.6759,-1.2585;.2412,.8218,2.3919;.1871,-.0809,2.0019;2.6316,1.5338,1.1718;1.966,1.4478,1.8787;.5036,-3.9616,1.3411;-.0957,-4.5022,1.8667;.1514,-1.3358,.7111;-.7358,-1.2133,.2784;.2693,-2.2875,.9272;-1.8781,.0838,-3.2801;-1.5908,-.5893,-3.9098;-2.5974,.555,-3.7194;.1049,1.5501,-1.8292;-.438,1.9114,-1.0991;-.5125,1.1339,-2.4572;3.4847,1.7534,1.5584; 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/ CONF49 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 45 608.2040447732 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) -0.0253469222 0.000000 0.969334 0.000000 0.971767 1.547091 0.000000 4.559991 4.802124 4.466355 0.000000 4.483111 5.336829 4.076613 4.070766 0.000000 5.377849 5.787608 6.064149 5.393405 5.903693 0.000000 2.866696 3.282269 1.974222 3.955227 3.419911 7.116013 0.000000 3.626249 4.000372 2.669346 4.744635 3.836742 8.029167 0.963726 0.000000 3.960241 4.075280 4.029420 1.011672 4.481020 4.960625 3.930606 4.806990 0.000000 3.338141 3.611919 3.535468 1.627283 3.965301 4.131301 3.777681 4.715744 1.017038 0.000000 3.158281 3.761795 2.392514 3.581382 2.462933 6.676443 0.980051 1.562901 3.729897 3.487276 0.000000 3.565595 3.529645 3.515513 1.668651 4.713532 5.700439 3.337406 4.173009 1.050889 1.661210 3.384149 0.000000 3.920303 4.690257 3.515733 3.180665 0.963986 5.630233 2.800151 3.376376 3.563742 3.115865 1.853875 3.755219 0.000000 3.376202 4.164520 3.206653 3.006541 1.567840 4.689307 3.062385 3.812995 3.164474 2.486595 2.273249 3.472110 0.984766 0.000000 5.433020 5.842548 5.127363 1.570885 3.494580 6.258397 4.107232 4.693078 2.559283 2.914931 3.496140 2.992716 2.776557 3.044997 0.000000 5.100397 5.647211 4.734264 2.122731 2.544288 6.113704 3.681178 4.232024 2.965890 3.021344 2.908009 3.342129 1.905198 2.348700 0.974792 0.000000 4.640971 5.156438 5.291848 5.105546 5.132079 0.963105 6.369992 7.256778 4.694581 3.762030 5.918444 5.350853 4.904436 3.949276 5.895397 5.629246 0.000000 4.983452 5.553743 5.646552 5.960614 5.446128 1.543783 6.831271 7.670682 5.568800 4.601974 6.375272 6.167143 5.360419 4.432417 6.659866 6.297026 0.963186 0.000000 2.653219 3.254744 3.004058 2.981230 3.341055 3.393395 3.734369 4.659836 2.578589 1.577074 3.336740 2.974164 2.736440 1.800646 3.820710 3.521926 2.723159 3.379728 0.000000 1.682070 2.321365 2.175963 3.533262 3.689435 3.922841 3.343429 4.258095 2.988084 2.092321 3.169515 3.056032 3.092325 2.259276 4.436607 4.115975 3.196615 3.707992 0.994649 0.000000 3.240585 3.817374 3.757173 3.662750 3.873295 2.446150 4.673449 5.583055 3.240759 2.234372 4.250509 3.777109 3.437132 2.455846 4.499201 4.211483 1.740272 2.433206 0.983069 1.607814 0.000000 2.950645 2.024308 3.206225 5.277874 6.890532 7.021302 4.273670 4.867289 4.453354 4.410164 4.958763 3.656263 6.099728 5.673740 6.500665 6.576464 6.587272 7.120196 4.697181 3.956038 5.285405 0.000000 3.538958 2.608802 3.970476 5.585409 7.519413 6.901368 5.128748 5.777697 4.672777 4.642834 5.740874 3.990821 6.712549 6.194170 6.939659 7.092749 6.582533 7.135352 4.994513 4.319913 5.453464 0.965513 0.000000 3.523241 2.606944 3.646162 6.088866 7.501622 7.923402 4.620382 5.054424 5.318480 5.307684 5.419247 4.451802 6.743652 6.394649 7.226655 7.277390 7.458161 7.939673 5.546240 4.751367 6.155415 0.965655 1.535896 0.000000 3.382220 3.136889 3.113553 2.945011 5.212298 6.817797 2.790219 3.460406 2.495716 2.914909 3.242603 1.449521 4.285639 4.164702 3.923131 4.150072 6.370884 7.094380 3.844974 3.575639 4.727842 2.861277 3.432366 3.444589 0.000000 3.071232 3.019943 2.548623 3.170838 4.589580 6.991482 1.842291 2.481770 2.911830 3.136247 2.396634 1.987310 3.719612 3.738489 3.836962 3.855068 6.429031 7.074382 3.764087 3.427781 4.715621 3.189071 3.934748 3.656309 0.978935 0.000000 3.107802 2.603593 2.996969 3.707531 5.811330 6.874011 3.196728 3.848207 3.061240 3.324623 3.790099 2.068951 4.917214 4.674300 4.818202 5.004153 6.436086 7.115857 4.071663 3.611500 4.875635 1.909075 2.498460 2.505008 0.974012 1.566644 0.000000 6.379893 6.796441 6.078644 2.316879 4.041152 6.734820 4.994883 5.509270 3.325723 3.722490 4.348717 3.838413 3.476031 3.799481 0.962041 1.581994 6.449468 7.214390 4.622994 5.315280 5.202601 7.413362 7.819889 8.141489 4.789666 4.740807 5.699718 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0897,1.4824,1.2526;1.8596,1.7332,.7197;1.3172,.6289,1.6577;-.8288,-1.4581,-1.657;-2.11,-1.5093,2.2066;-3.4414,3.2227,-1.0629;1.2675,-1.3443,1.6951;1.7021,-1.9258,2.3289;-.3462,-.5817,-1.8069;-.7511,.0889,-1.1583;.3079,-1.5387,1.7383;.6577,-.7117,-1.5245;-1.5202,-1.4363,1.4476;-1.6203,-.5245,1.0892;-1.4959,-2.7254,-1.0115;-1.7208,-2.5605,-.0774;-3.0714,2.9021,-.2335;-3.4047,3.4835,.4583;-1.2295,.9228,.0918;-.4112,1.296,.5165;-1.8832,1.6475,-.0263;3.3681,1.5695,-.6202;3.3782,2.2029,-1.3489;4.267,1.5711,-.2673;1.981,-.9089,-.9669;1.8825,-1.1909,-.0347;2.5608,-.1262,-.9624;-2.1066,-3.3709,-1.3802; 0.7048402 0.5900336 0.4505554 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= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659530622462 -688.659530622 1 6.864479407577e+02 -2.832271499094e+03 8.489853298630e+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. PT1513.900S Tue Aug 1 12:53:30 2023 -19.30717 -19.29401 -19.27745 -19.27227 -19.27056 -19.26989 -19.26352 -19.26260 -19.24716 -1.21530 -1.18215 -1.17060 -1.16221 -1.16162 -1.15494 -1.14973 -1.14635 -1.13155 -0.71425 -0.70953 -0.69866 -0.69840 -0.68566 -0.68190 -0.68022 -0.67941 -0.67662 -0.65853 -0.58711 -0.58460 -0.55964 -0.55746 -0.54202 -0.53221 -0.52145 -0.51939 -0.50320 -0.48428 -0.47846 -0.47064 -0.46853 -0.46647 -0.46173 -0.46039 -0.44287 -0.13232 -0.11381 -0.09975 -0.08322 -0.07031 -0.05362 -0.04025 -0.03590 -0.02298 -0.01555 -0.01288 -0.00356 0.00176 0.00227 0.01075 0.02000 0.02369 0.03125 0.03991 0.05016 0.05564 0.05820 0.06112 0.06611 0.07440 0.07912 0.08540 0.09476 0.10110 0.10321 0.11003 0.11148 0.11829 0.12058 0.12593 0.13017 0.13868 0.14072 0.14683 0.14889 0.15690 0.15937 0.17004 0.18088 0.18865 0.21036 0.22354 0.23390 0.24219 0.27413 0.28282 0.30213 0.32135 0.33767 0.35307 0.35968 0.36942 0.37921 0.38688 0.39626 0.41087 0.41525 0.42189 0.42758 0.43675 0.46034 0.46657 0.47426 0.48161 0.49522 0.51202 0.52094 0.56193 0.57054 0.76438 0.78316 0.78972 0.79895 0.81299 0.82421 0.83332 0.83781 0.84925 0.85620 0.86520 0.88036 0.88727 0.89692 0.90155 0.90485 0.92043 0.93132 0.93420 0.94022 0.94607 0.95423 0.96709 0.97739 0.98417 1.00445 1.02690 1.03832 1.08278 1.10744 1.11408 1.12233 1.13503 1.14587 1.15215 1.16338 1.16987 1.18625 1.21243 1.21852 1.23981 1.25408 1.26686 1.27866 1.29799 1.31844 1.32641 1.33846 1.35862 1.36442 1.38353 1.38607 1.42324 1.44052 1.44354 1.45179 1.45472 1.47151 1.48445 1.50924 1.51406 1.53775 1.54044 1.55267 1.56722 1.60876 1.61865 1.62875 1.66121 1.67914 1.70648 1.75148 1.78919 1.81906 1.84850 1.89021 1.89388 1.90161 1.94091 1.94893 1.99164 2.02254 2.06353 2.07594 2.10818 2.13866 2.14709 2.16876 2.17907 2.18733 2.21899 2.24438 2.26972 2.29262 2.31585 2.33236 2.37347 2.39909 2.40537 2.43323 2.45387 2.48839 2.52120 2.56533 2.56686 2.59587 2.63973 2.64991 2.67326 2.68378 2.72623 2.74729 2.93175 2.93780 2.94148 2.94909 2.97090 2.97600 2.98206 2.99852 3.00137 3.00608 3.02204 3.02861 3.04036 3.05975 3.07317 3.09337 3.14896 3.15656 3.15930 3.17099 3.17439 3.18621 3.19052 3.19825 3.21838 3.23404 3.43857 3.53088 3.55660 3.56499 3.57512 3.58000 3.58873 3.59779 3.63819 3.68680 3.72475 3.72756 3.73509 3.76663 3.77527 3.78759 3.79197 3.80086 3.83261 4.79677 4.81696 4.83294 4.83750 4.86155 4.89609 4.90420 4.91708 5.00609 5.19311 5.21569 5.24536 5.25643 5.26848 5.28828 5.33798 5.35631 5.45204 5.48666 5.50523 5.50914 5.53198 5.53437 5.56813 5.58932 5.60698 5.66297 49.70648 49.72572 49.73086 49.75825 49.76473 49.77659 49.79569 49.80912 49.84855 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 -0.582060 0.342504 0.298725 0.430342 0.328193 0.307998 -0.687326 0.327091 -0.548948 0.416893 0.349766 0.472784 -0.656317 0.344380 -0.652019 0.350776 -0.626966 0.307931 -0.903220 0.417008 0.544663 -0.624980 0.300846 0.306946 -0.638005 0.351063 0.378246 0.343689 1.00000 -0.9576 1.8041 0.8185 2.2004 -6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480 19.0939 0.6343 -19.7282 3.8274 -0.6763 -11.4480 39.8273 31.3076 20.0944 -69.3259 83.5819 -6.6546 -11.3087 -16.2590 -14.4465 -24.2727 -697.8393 -741.6142 -485.2613 41.2107 -18.1700 -87.6515 -25.8559 -6.8784 -73.0829 2.2012 -217.9623 -181.7653 -81.1401 31.2408 5.1933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF49 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595306 RMSD=2.293e-09 Dipole=-0.3494558,-0.7361291,0.2922869 Quadrupole=-9.3896356,3.1057477,6.2838879,-5.2832552,13.8792918,0.1837468 PG=C01 [X(H19O9)] 0 -2.1245359651 -0.5615183289 -0.4114201249 0 -2.2086510394 -0.5192999572 -1.3761738956 0 -2.1937612589 0.3567681463 -0.101115136 0 2.2644020624 0.6230708982 -0.0543658791 0 -0.0102515046 0.745923033 3.319355212 0 1.1870936075 -4.5534882642 1.0093354656 0 -1.3817342668 2.0612143504 0.4759712782 0 -1.8410782749 2.8765689805 0.7061179836 0 1.7743866124 0.0540680616 -0.7323038457 0 1.2069122168 -0.6046094817 -0.2045893036 0 -0.8534013153 1.7986115938 1.2585336115 0 1.1104038603 0.6758635978 -1.2584830262 0 0.2412450741 0.8217830508 2.3918511384 0 0.1870528622 -0.0808748855 2.0019342153 0 2.6316126422 1.5337521451 1.1718050159 0 1.9659576805 1.4477546218 1.8787187354 0 0.503595479 -3.9615729331 1.3410538639 0 -0.0957140718 -4.5021949088 1.866680557 0 0.1514288569 -1.3357896548 0.711102725 0 -0.7357710484 -1.2132677421 0.2784464313 0 0.2692672481 -2.287544328 0.9272102459 0 -1.8780652842 0.083810975 -3.2800625509 0 -1.5907972575 -0.5893453083 -3.9097874066 0 -2.597373454 0.5550108499 -3.7194430623 0 0.1048825929 1.5500852996 -1.8292487351 0 -0.4380020786 1.9113591507 -1.0991320186 0 -0.5124923896 1.133906354 -2.4572163486 0 3.4847292706 1.7534281527 1.5584029571 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:-2.1245,-.5615,-.4114;-2.2087,-.5193,-1.3762;-2.1938,.3568,-.1011;2.2644,.6231,-.0544;-.0103,.7459,3.3194;1.1871,-4.5535,1.0093;-1.3817,2.0612,.476;-1.8411,2.8766,.7061;1.7744,.0541,-.7323;1.2069,-.6046,-.2046;-.8534,1.7986,1.2585;1.1104,.6759,-1.2585;.2412,.8218,2.3919;.1871,-.0809,2.0019;2.6316,1.5338,1.1718;1.966,1.4478,1.8787;.5036,-3.9616,1.3411;-.0957,-4.5022,1.8667;.1514,-1.3358,.7111;-.7358,-1.2133,.2784;.2693,-2.2875,.9272;-1.8781,.0838,-3.2801;-1.5908,-.5893,-3.9098;-2.5974,.555,-3.7194;.1049,1.5501,-1.8292;-.438,1.9114,-1.0991;-.5125,1.1339,-2.4572;3.4847,1.7534,1.5584; 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/ CONF49 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 45 608.2040447732 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) -0.0253469222 0.000000 0.969334 0.000000 0.971767 1.547091 0.000000 4.559991 4.802124 4.466355 0.000000 4.483111 5.336829 4.076613 4.070766 0.000000 5.377849 5.787608 6.064149 5.393405 5.903693 0.000000 2.866696 3.282269 1.974222 3.955227 3.419911 7.116013 0.000000 3.626249 4.000372 2.669346 4.744635 3.836742 8.029167 0.963726 0.000000 3.960241 4.075280 4.029420 1.011672 4.481020 4.960625 3.930606 4.806990 0.000000 3.338141 3.611919 3.535468 1.627283 3.965301 4.131301 3.777681 4.715744 1.017038 0.000000 3.158281 3.761795 2.392514 3.581382 2.462933 6.676443 0.980051 1.562901 3.729897 3.487276 0.000000 3.565595 3.529645 3.515513 1.668651 4.713532 5.700439 3.337406 4.173009 1.050889 1.661210 3.384149 0.000000 3.920303 4.690257 3.515733 3.180665 0.963986 5.630233 2.800151 3.376376 3.563742 3.115865 1.853875 3.755219 0.000000 3.376202 4.164520 3.206653 3.006541 1.567840 4.689307 3.062385 3.812995 3.164474 2.486595 2.273249 3.472110 0.984766 0.000000 5.433020 5.842548 5.127363 1.570885 3.494580 6.258397 4.107232 4.693078 2.559283 2.914931 3.496140 2.992716 2.776557 3.044997 0.000000 5.100397 5.647211 4.734264 2.122731 2.544288 6.113704 3.681178 4.232024 2.965890 3.021344 2.908009 3.342129 1.905198 2.348700 0.974792 0.000000 4.640971 5.156438 5.291848 5.105546 5.132079 0.963105 6.369992 7.256778 4.694581 3.762030 5.918444 5.350853 4.904436 3.949276 5.895397 5.629246 0.000000 4.983452 5.553743 5.646552 5.960614 5.446128 1.543783 6.831271 7.670682 5.568800 4.601974 6.375272 6.167143 5.360419 4.432417 6.659866 6.297026 0.963186 0.000000 2.653219 3.254744 3.004058 2.981230 3.341055 3.393395 3.734369 4.659836 2.578589 1.577074 3.336740 2.974164 2.736440 1.800646 3.820710 3.521926 2.723159 3.379728 0.000000 1.682070 2.321365 2.175963 3.533262 3.689435 3.922841 3.343429 4.258095 2.988084 2.092321 3.169515 3.056032 3.092325 2.259276 4.436607 4.115975 3.196615 3.707992 0.994649 0.000000 3.240585 3.817374 3.757173 3.662750 3.873295 2.446150 4.673449 5.583055 3.240759 2.234372 4.250509 3.777109 3.437132 2.455846 4.499201 4.211483 1.740272 2.433206 0.983069 1.607814 0.000000 2.950645 2.024308 3.206225 5.277874 6.890532 7.021302 4.273670 4.867289 4.453354 4.410164 4.958763 3.656263 6.099728 5.673740 6.500665 6.576464 6.587272 7.120196 4.697181 3.956038 5.285405 0.000000 3.538958 2.608802 3.970476 5.585409 7.519413 6.901368 5.128748 5.777697 4.672777 4.642834 5.740874 3.990821 6.712549 6.194170 6.939659 7.092749 6.582533 7.135352 4.994513 4.319913 5.453464 0.965513 0.000000 3.523241 2.606944 3.646162 6.088866 7.501622 7.923402 4.620382 5.054424 5.318480 5.307684 5.419247 4.451802 6.743652 6.394649 7.226655 7.277390 7.458161 7.939673 5.546240 4.751367 6.155415 0.965655 1.535896 0.000000 3.382220 3.136889 3.113553 2.945011 5.212298 6.817797 2.790219 3.460406 2.495716 2.914909 3.242603 1.449521 4.285639 4.164702 3.923131 4.150072 6.370884 7.094380 3.844974 3.575639 4.727842 2.861277 3.432366 3.444589 0.000000 3.071232 3.019943 2.548623 3.170838 4.589580 6.991482 1.842291 2.481770 2.911830 3.136247 2.396634 1.987310 3.719612 3.738489 3.836962 3.855068 6.429031 7.074382 3.764087 3.427781 4.715621 3.189071 3.934748 3.656309 0.978935 0.000000 3.107802 2.603593 2.996969 3.707531 5.811330 6.874011 3.196728 3.848207 3.061240 3.324623 3.790099 2.068951 4.917214 4.674300 4.818202 5.004153 6.436086 7.115857 4.071663 3.611500 4.875635 1.909075 2.498460 2.505008 0.974012 1.566644 0.000000 6.379893 6.796441 6.078644 2.316879 4.041152 6.734820 4.994883 5.509270 3.325723 3.722490 4.348717 3.838413 3.476031 3.799481 0.962041 1.581994 6.449468 7.214390 4.622994 5.315280 5.202601 7.413362 7.819889 8.141489 4.789666 4.740807 5.699718 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0897,1.4824,1.2526;1.8596,1.7332,.7197;1.3172,.6289,1.6577;-.8288,-1.4581,-1.657;-2.11,-1.5093,2.2066;-3.4414,3.2227,-1.0629;1.2675,-1.3443,1.6951;1.7021,-1.9258,2.3289;-.3462,-.5817,-1.8069;-.7511,.0889,-1.1583;.3079,-1.5387,1.7383;.6577,-.7117,-1.5245;-1.5202,-1.4363,1.4476;-1.6203,-.5245,1.0892;-1.4959,-2.7254,-1.0115;-1.7208,-2.5605,-.0774;-3.0714,2.9021,-.2335;-3.4047,3.4835,.4583;-1.2295,.9228,.0918;-.4112,1.296,.5165;-1.8832,1.6475,-.0263;3.3681,1.5695,-.6202;3.3782,2.2029,-1.3489;4.267,1.5711,-.2673;1.981,-.9089,-.9669;1.8825,-1.1909,-.0347;2.5608,-.1262,-.9624;-2.1066,-3.3709,-1.3802; 0.7048402 0.5900336 0.4505554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.13D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 569 569 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667318712567 -688.686054708260 -0.018735995693 -688.686148435428 -0.000093727168 -688.686201048284 -0.000052612857 -688.686212432930 -0.000011384646 -688.686212699919 -0.000000266989 -688.686212759095 -0.000000059176 -688.686212762155 -0.000000003060 -688.686212762196 -0.000000000041 -688.686212762 9 6.863792927977e+02 -2.832308116850e+03 8.490639134390e+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. PT1186.100S Tue Aug 1 12:55:59 2023 -19.30740 -19.29277 -19.27639 -19.27134 -19.27003 -19.26998 -19.26378 -19.26212 -19.24730 -1.21440 -1.18015 -1.16889 -1.16084 -1.16039 -1.15372 -1.14844 -1.14520 -1.13041 -0.71332 -0.70868 -0.69688 -0.69652 -0.68451 -0.68051 -0.67863 -0.67812 -0.67532 -0.65744 -0.58705 -0.58424 -0.55942 -0.55708 -0.54161 -0.53241 -0.52186 -0.51966 -0.50367 -0.48393 -0.47807 -0.47060 -0.46872 -0.46700 -0.46246 -0.46098 -0.44362 -0.13271 -0.11397 -0.10022 -0.08425 -0.07135 -0.05430 -0.04161 -0.03667 -0.02425 -0.01608 -0.01284 -0.00397 0.00086 0.00159 0.00980 0.01918 0.02206 0.03002 0.03848 0.04866 0.05266 0.05589 0.05878 0.06460 0.07244 0.07752 0.08208 0.09101 0.09799 0.09989 0.10546 0.10694 0.11287 0.11754 0.12309 0.12695 0.13534 0.13805 0.14282 0.14491 0.15303 0.15551 0.16572 0.17606 0.18293 0.19623 0.21534 0.22214 0.23265 0.26208 0.26880 0.28149 0.30467 0.31312 0.33187 0.34509 0.35043 0.35253 0.36257 0.36886 0.37550 0.37935 0.38401 0.39289 0.40484 0.40846 0.41698 0.41911 0.43649 0.44269 0.45004 0.46758 0.48102 0.48875 0.49348 0.50532 0.51056 0.52634 0.53599 0.54129 0.54833 0.55643 0.56717 0.58068 0.59711 0.60772 0.60827 0.61257 0.62574 0.63195 0.64525 0.64794 0.65697 0.66316 0.68590 0.69725 0.70456 0.71569 0.71794 0.73075 0.73424 0.75097 0.76029 0.76503 0.76957 0.77979 0.78712 0.78785 0.80033 0.81088 0.81573 0.82349 0.83614 0.84491 0.85216 0.86064 0.86537 0.86774 0.87801 0.88236 0.88635 0.89031 0.89800 0.90936 0.91452 0.91939 0.93004 0.93762 0.94884 0.95278 0.96617 0.98064 0.98529 0.99423 0.99789 1.01788 1.02454 1.03032 1.03439 1.03965 1.05005 1.05344 1.06074 1.07481 1.08175 1.09315 1.09957 1.11150 1.11376 1.11715 1.13804 1.14385 1.14743 1.17089 1.18196 1.19878 1.20299 1.22301 1.23630 1.24866 1.25629 1.26509 1.27147 1.28713 1.29848 1.31731 1.32224 1.33564 1.34340 1.35167 1.36218 1.37906 1.38279 1.39131 1.40112 1.40383 1.40827 1.43714 1.43927 1.46183 1.47751 1.48950 1.50348 1.52765 1.53717 1.56460 1.57581 1.59408 1.60330 1.62764 1.64404 1.65478 1.68592 1.71741 1.73058 1.76173 1.79256 1.80488 1.83374 1.84862 1.88089 1.89738 1.96318 1.99496 2.01813 2.03823 2.06485 2.08762 2.10604 2.11616 2.14499 2.22202 2.53685 2.55529 2.56751 2.57778 2.60738 2.60942 2.61590 2.63071 2.65613 2.66260 2.68764 2.70339 2.72855 2.78161 2.79258 2.83488 2.86785 2.89037 2.92036 2.93513 2.95041 2.96118 3.02697 3.03695 3.04983 3.07103 3.07639 3.10597 3.11061 3.12222 3.14100 3.15316 3.15825 3.17021 3.17766 3.18658 3.19613 3.20287 3.21065 3.22122 3.24145 3.25066 3.25312 3.27196 3.27499 3.28088 3.28595 3.30143 3.30931 3.32641 3.33303 3.33926 3.34339 3.35830 3.36591 3.37855 3.38883 3.39420 3.40764 3.41897 3.45757 3.46337 3.47758 3.52440 3.54998 3.56827 3.66814 3.68156 3.69918 3.71757 3.75365 3.78350 3.81836 3.83178 3.83435 3.85258 3.87659 3.88082 3.88577 3.92145 3.94954 3.96724 3.98747 3.99363 4.01520 4.02040 4.02929 4.03619 4.04170 4.07880 4.09747 4.10519 4.12719 4.14360 4.20148 4.22715 4.23115 4.23795 4.25555 4.27389 4.30522 4.32474 4.41558 4.44671 4.47254 4.49383 4.50700 4.50894 4.55233 4.60484 4.63186 4.64233 4.66099 4.66334 4.67069 4.68632 4.71456 4.75657 4.76650 4.78141 4.79040 4.85528 4.91290 4.92773 4.95230 4.96675 4.97272 5.00468 5.01737 5.02952 5.03842 5.04484 5.06118 5.07402 5.07751 5.08764 5.09570 5.10141 5.11042 5.11406 5.12238 5.13668 5.14267 5.15536 5.16397 5.17773 5.18224 5.20206 5.21296 5.23556 5.23836 5.26431 5.27687 5.28511 5.29458 5.30850 5.32787 5.32949 5.33170 5.34301 5.34501 5.36318 5.38017 5.40077 5.41555 5.41926 5.42669 5.42839 5.43437 5.44899 5.44953 5.45453 5.46389 5.47182 5.47966 5.49015 5.51105 5.53118 5.55564 5.57178 5.59228 5.62006 5.63016 5.64117 5.64322 5.65287 5.67208 5.67938 5.68930 5.72101 5.75049 5.77638 6.56651 6.64371 6.79274 6.80242 6.82161 6.83552 6.83977 6.85868 6.85949 6.86765 6.87901 6.88574 6.88759 6.90436 6.92139 6.95663 6.96455 6.99210 7.02146 14.19729 14.20768 14.21068 14.21122 14.22560 14.22788 14.23977 14.25986 14.26456 14.27103 14.27534 14.27819 14.28427 14.29163 14.30292 14.31087 14.31782 14.32454 14.32970 14.33476 14.34294 14.35279 14.35638 14.36497 14.37013 14.38897 14.39720 14.50528 14.53649 14.54430 14.54954 14.55289 14.56400 14.57405 14.58137 14.70489 14.76938 14.88566 14.90992 14.91418 14.92004 14.92546 14.93302 14.96323 14.96799 49.81643 49.84310 49.84869 49.87882 49.90370 49.90886 49.91645 49.94321 49.95588 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 -0.580653 0.320443 0.273587 0.465106 0.288583 0.248744 -0.629541 0.283516 -0.695450 0.497627 0.363072 0.578810 -0.649773 0.380400 -0.594030 0.343799 -0.503960 0.251415 -0.908001 0.459136 0.497673 -0.529650 0.262198 0.265885 -0.666446 0.345355 0.363358 0.268794 1.00000 -0.8832 1.6886 0.6795 2.0231 -7.5871 -25.2791 -45.0343 3.6947 -0.6846 -10.8519 18.3797 0.6878 -19.0675 3.6947 -0.6846 -10.8519 39.9201 29.1696 18.5850 -67.0159 81.0993 -6.4758 -11.0372 -16.2680 -14.2714 -23.6631 -712.4474 -746.9298 -481.3600 40.8080 -17.5031 -82.6205 -21.7566 -6.5355 -70.6762 -8.6126 -217.9319 -180.1030 -78.7475 30.0789 4.9510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF49 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6862128 RMSD=8.959e-09 Dipole=-0.3037285,-0.6924994,0.2484702 Quadrupole=-8.9991372,2.9838832,6.015254,-4.9707815,13.3835628,0.1100482 PG=C01 [X(H19O9)] 0 -2.1245359651 -0.5615183289 -0.4114201249 0 -2.2086510394 -0.5192999572 -1.3761738956 0 -2.1937612589 0.3567681463 -0.101115136 0 2.2644020624 0.6230708982 -0.0543658791 0 -0.0102515046 0.745923033 3.319355212 0 1.1870936075 -4.5534882642 1.0093354656 0 -1.3817342668 2.0612143504 0.4759712782 0 -1.8410782749 2.8765689805 0.7061179836 0 1.7743866124 0.0540680616 -0.7323038457 0 1.2069122168 -0.6046094817 -0.2045893036 0 -0.8534013153 1.7986115938 1.2585336115 0 1.1104038603 0.6758635978 -1.2584830262 0 0.2412450741 0.8217830508 2.3918511384 0 0.1870528622 -0.0808748855 2.0019342153 0 2.6316126422 1.5337521451 1.1718050159 0 1.9659576805 1.4477546218 1.8787187354 0 0.503595479 -3.9615729331 1.3410538639 0 -0.0957140718 -4.5021949088 1.866680557 0 0.1514288569 -1.3357896548 0.711102725 0 -0.7357710484 -1.2132677421 0.2784464313 0 0.2692672481 -2.287544328 0.9272102459 0 -1.8780652842 0.083810975 -3.2800625509 0 -1.5907972575 -0.5893453083 -3.9097874066 0 -2.597373454 0.5550108499 -3.7194430623 0 0.1048825929 1.5500852996 -1.8292487351 0 -0.4380020786 1.9113591507 -1.0991320186 0 -0.5124923896 1.133906354 -2.4572163486 0 3.4847292706 1.7534281527 1.5584029571