Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF136 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:-2.1387,.101,2.4971;-1.9629,.5229,3.3408;-1.8636,.7241,1.8031;-1.0179,-.1884,-.4725;1.6855,-.9008,-2.3687;2.3194,-1.2694,2.7537;-2.0461,3.2822,-1.29;-2.2686,4.1295,-.8976;-.8009,-1.1448,-.7072;-.854,-1.6461,.1582;-2.7245,3.1059,-1.9457;.253,-1.1492,-1.0824;1.5019,-1.037,-1.4069;1.837,-.2681,-.9008;-1.027,1.2821,.1855;-1.4102,2.0193,-.3427;1.5776,-.7384,2.4571;.8365,-1.3488,2.3092;-.8512,-2.0318,1.7595;-1.2271,-2.8736,2.0316;-1.4095,-1.3053,2.1577;1.9733,-.6405,-3.996;1.3602,-1.0018,-4.6407;2.8528,-.8335,-4.33;1.7534,.9605,.4441;2.4295,1.6309,.5686;1.7744,.3719,1.2424;-.0725,1.4523,.2962; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228808/Gau-22394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228808/" 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/ CONF136 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 14 15 15 17 17 18 19 19 22 22 25 25 25 2 3 21 9 15 13 22 17 8 11 16 10 12 19 13 14 25 16 28 18 27 19 20 21 23 24 26 27 28 0.9596 0.9724 1.62 1.0085 1.611 0.9887 1.6729 0.9593 0.9599 0.9598 1.702 1.0015 1.1187 1.6471 1.2952 0.9796 1.8235 0.9846 0.9758 0.9714 1.6575 1.9019 0.9612 0.999 0.9603 0.9604 0.9602 0.992 1.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 9 8 8 11 4 4 10 9 5 5 12 13 4 4 16 6 6 18 17 10 10 10 18 18 20 5 5 23 14 14 14 26 26 27 15 1 1 1 4 7 7 7 9 9 9 10 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 28 3 21 21 15 11 16 16 10 12 12 19 12 14 14 25 16 28 28 18 27 27 19 18 20 21 20 21 21 23 24 24 26 27 28 27 28 28 25 107.0945 118.908 106.2239 164.1548 106.1162 120.9299 120.5307 105.1969 106.5239 109.741 163.1738 115.7684 109.3258 105.5722 153.3997 117.8129 101.5387 108.1159 106.8108 120.3707 113.5727 161.1989 101.4451 118.6587 102.4921 125.431 96.8656 107.7858 118.991 117.6801 106.0016 122.2527 101.1119 99.2822 107.163 120.4602 103.7065 154.8494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 9 7 1 17 13 9 7 1 17 5 12 16 21 27 5 12 16 21 27 22 13 15 19 25 22 13 15 19 25 7 6 22 4 1 7 6 22 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1722 178.4919 166.105 172.9686 179.9604 185.4787 179.8616 174.5535 187.5656 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 15 15 9 9 8 8 11 11 4 4 10 10 12 12 14 14 4 12 9 9 9 5 12 13 13 13 4 16 6 27 6 6 6 18 18 18 17 17 17 14 26 27 1 1 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 13 13 13 13 9 9 10 10 10 13 13 14 14 14 15 15 17 17 17 17 17 17 17 17 18 18 18 25 25 25 19 19 19 19 19 19 9 9 15 15 15 15 15 15 13 13 13 13 22 22 22 22 10 10 19 19 19 14 14 25 25 25 28 28 18 18 25 25 25 25 25 25 19 19 19 28 28 28 10 18 20 10 18 20 10 12 16 28 4 28 4 28 5 14 5 14 23 24 23 24 19 19 18 20 21 25 25 26 27 28 25 25 19 19 14 26 28 14 26 28 10 20 21 15 15 15 -146.3908 -44.5755 88.2548 -28.7845 73.0309 -154.1389 55.677 -60.7893 155.7528 37.9453 165.7363 -80.6918 28.402 141.9739 -91.8774 27.937 156.6532 -83.5324 -29.7393 -160.4309 -148.1954 81.1131 -24.2017 90.041 -53.9519 164.354 45.823 142.9777 17.8092 179.3373 60.6823 -45.3859 -19.9903 -144.5899 -169.2183 -34.1399 72.4415 -57.6686 173.2055 -54.2086 175.6814 46.5554 54.0069 -167.8707 -50.2733 43.8701 -179.7911 -60.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 595.6513409455 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= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00050 0.00096 0.00160 0.00310 0.00342 0.00421 0.00489 0.00578 0.00604 0.00688 0.00750 0.00958 0.01138 0.01311 0.01436 0.01549 0.01666 0.01960 0.02619 0.02666 0.02753 0.03311 0.03514 0.03603 0.03889 0.04531 0.04848 0.05350 0.05734 0.06059 0.06151 0.06697 0.07130 0.07411 0.07711 0.07868 0.08396 0.08777 0.09172 0.09702 0.09999 0.10824 0.11072 0.12019 0.12355 0.13406 0.13960 0.14481 0.15449 0.15691 0.16185 0.16940 0.17328 0.17817 0.17846 0.19342 0.21097 0.27712 0.43192 0.45740 0.45886 0.48682 0.49100 0.49574 0.50259 0.50738 0.51933 0.52930 0.55004 0.55371 0.55401 0.55476 0.55509 0.55592 0.55647 0.57086 1.03307 -2.91978817e-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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.81735 1.84284 3.15569 1.91103 3.03733 1.85742 3.24927 1.81768 1.82037 1.82021 3.28945 1.89273 2.04382 3.13915 2.58077 1.84395 3.57996 1.85773 1.85306 1.84070 3.22002 3.57691 1.82164 1.87939 1.81961 1.82041 1.82054 1.87020 3.50056 1.89033 2.25378 1.93504 2.87410 1.85668 2.18417 2.19451 1.85201 1.85781 1.92188 2.85912 2.16953 1.93251 1.90836 2.57175 2.09637 1.78776 1.89341 1.87722 2.21517 2.08961 2.78090 1.72375 2.08762 1.78943 2.17082 1.74638 1.88577 2.24616 2.14035 1.86103 2.13966 1.72933 1.74611 1.86873 2.08810 1.84301 2.71135 3.20213 3.03685 3.15115 2.80436 2.98741 3.11871 3.24828 3.14478 3.04358 3.32525 -2.91972 -1.19241 1.17261 -0.57971 1.14760 -2.77057 1.03614 -1.01097 2.71033 0.61229 2.78665 -1.44687 0.02192 2.07159 -1.88622 0.42941 2.43850 -1.52906 0.71228 -2.10864 -1.65093 1.81134 -0.34962 1.65419 -1.03037 2.84181 0.75743 2.81355 0.36165 3.09112 1.04789 -0.83268 -0.37958 -2.61325 -3.13259 -0.42764 1.51515 -0.74129 -3.00592 -1.05054 2.97619 0.71157 0.84065 -3.08048 -0.98308 0.82740 -3.06638 -0.96101 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00002 0.00022 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00007 -0.00000 0.00006 -0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00006 -0.00003 -0.00000 -0.00004 0.00009 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00011 0.00000 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00004 0.00012 0.00010 0.00015 0.00009 0.00007 0.00012 -0.00003 -0.00011 0.00003 0.00008 -0.00055 -0.00067 -0.00045 -0.00058 0.00002 0.00008 -0.00001 0.00005 -0.00022 -0.00030 -0.00029 -0.00036 -0.00013 -0.00011 0.00010 0.00006 0.00006 -0.00008 -0.00018 0.00014 0.00014 0.00013 0.00000 0.00007 0.00022 0.00003 -0.00031 -0.00030 -0.00030 -0.00004 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00011 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00000 0.00002 0.00006 -0.00001 0.00001 -0.00016 0.00001 0.00000 0.00000 -0.00009 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00007 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00000 0.00000 -0.00006 -0.00001 -0.00000 0.00001 0.00028 -0.00001 0.00005 -0.00003 0.00002 -0.00003 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00006 0.00003 -0.00003 0.00013 -0.00030 -0.00014 0.00004 0.00004 0.00004 0.00004 -0.00002 0.00005 -0.00002 0.00005 -0.00005 -0.00008 0.00011 0.00009 0.00012 -0.00009 -0.00008 0.00003 0.00000 0.00005 0.00000 -0.00003 -0.00003 0.00003 0.00013 0.00012 0.00015 0.00004 0.00003 0.00007 -0.00008 -0.00009 -0.00008 -0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00004 -0.00001 0.00005 0.00001 -0.00008 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00000 0.00004 -0.00000 0.00001 -0.00013 0.00000 0.00001 -0.00000 -0.00007 0.00022 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00007 0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00006 0.00001 0.00008 -0.00003 -0.00001 -0.00005 0.00008 -0.00003 -0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00006 -0.00000 -0.00002 0.00002 0.00016 -0.00001 0.00011 -0.00006 0.00004 -0.00004 -0.00004 0.00001 0.00006 0.00006 0.00012 0.00003 0.00003 0.00009 -0.00005 -0.00012 0.00009 0.00012 -0.00058 -0.00054 -0.00076 -0.00072 0.00006 0.00012 0.00003 0.00009 -0.00024 -0.00024 -0.00031 -0.00032 -0.00019 -0.00019 0.00021 0.00015 0.00019 -0.00018 -0.00025 0.00017 0.00014 0.00019 0.00000 0.00005 0.00018 0.00006 -0.00019 -0.00018 -0.00015 0.00000 0.00001 0.00004 -0.00005 -0.00007 -0.00006 -0.00001 0.00001 -0.00005 1.81735 1.84284 3.15573 1.91102 3.03738 1.85742 3.24919 1.81768 1.82037 1.82021 3.28939 1.89272 2.04382 3.13919 2.58076 1.84396 3.57983 1.85773 1.85307 1.84069 3.21995 3.57713 1.82164 1.87938 1.81962 1.82041 1.82054 1.87021 3.50049 1.89032 2.25374 1.93508 2.87410 1.85667 2.18416 2.19459 1.85203 1.85777 1.92194 2.85909 2.16956 1.93251 1.90840 2.57176 2.09634 1.78774 1.89341 1.87719 2.21516 2.08959 2.78087 1.72376 2.08755 1.78945 2.17090 1.74635 1.88576 2.24610 2.14043 1.86101 2.13965 1.72937 1.74614 1.86873 2.08809 1.84295 2.71135 3.20211 3.03688 3.15131 2.80435 2.98752 3.11865 3.24832 3.14473 3.04353 3.32526 -2.91967 -1.19235 1.17273 -0.57968 1.14763 -2.77048 1.03608 -1.01109 2.71042 0.61241 2.78607 -1.44741 0.02116 2.07087 -1.88616 0.42953 2.43853 -1.52897 0.71204 -2.10888 -1.65124 1.81102 -0.34980 1.65400 -1.03016 2.84196 0.75762 2.81338 0.36140 3.09129 1.04803 -0.83249 -0.37957 -2.61320 -3.13240 -0.42758 1.51497 -0.74147 -3.00606 -1.05054 2.97620 0.71161 0.84059 -3.08055 -0.98314 0.82739 -3.06637 -0.96106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000804 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.167676e-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 R29 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 14 15 15 17 17 18 19 19 22 22 25 25 25 2 3 21 9 15 13 22 17 8 11 16 10 12 19 13 14 25 16 28 18 27 19 20 21 23 24 26 27 28 0.9617 0.9752 1.6699 1.0113 1.6073 0.9829 1.7194 0.9619 0.9633 0.9632 1.7407 1.0016 1.0815 1.6612 1.3657 0.9758 1.8944 0.9831 0.9806 0.9741 1.704 1.8928 0.964 0.9945 0.9629 0.9633 0.9634 0.9897 1.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 9 8 8 11 4 4 10 9 5 5 12 13 4 4 16 6 6 18 17 10 10 10 18 18 20 5 5 23 14 14 14 26 26 27 15 1 1 1 4 7 7 7 9 9 9 10 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 28 3 21 21 15 11 16 16 10 12 12 19 12 14 14 25 16 28 28 18 27 27 19 18 20 21 20 21 21 23 24 24 26 27 28 27 28 28 25 108.3079 129.1321 110.8694 164.6737 106.38 125.1435 125.7364 106.1122 106.4448 110.1154 163.8155 124.3052 110.7246 109.3412 147.3502 120.1131 102.4308 108.4844 107.557 126.9201 119.7256 159.3337 98.7639 119.6116 102.527 124.3788 100.0604 108.0466 128.6953 122.633 106.6294 122.5933 99.0832 100.0445 107.0704 119.6391 105.5969 155.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 13 9 7 1 17 13 9 7 1 5 12 16 21 27 5 12 16 21 22 13 15 19 25 22 13 15 19 7 6 22 4 1 7 6 22 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.4684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9988 180.5475 160.6782 171.1662 178.6891 186.1129 180.1824 174.3843 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 15 15 9 9 8 8 11 11 4 4 10 10 12 12 14 14 4 12 9 9 9 5 12 13 13 13 4 16 6 27 6 6 6 18 18 18 17 17 17 14 26 1 1 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 13 13 13 13 9 9 10 10 10 13 13 14 14 14 15 15 17 17 17 17 17 17 17 17 18 18 18 25 25 19 19 19 19 19 19 9 9 15 15 15 15 15 15 13 13 13 13 22 22 22 22 10 10 19 19 19 14 14 25 25 25 28 28 18 18 25 25 25 25 25 25 19 19 19 28 28 10 18 20 10 18 20 10 12 16 28 4 28 4 28 5 14 5 14 23 24 23 24 19 19 18 20 21 25 25 26 27 28 25 25 19 19 14 26 28 14 26 28 10 20 21 15 15 -167.2878 -68.32 67.1856 -33.2151 65.7527 -158.7417 59.3663 -57.9244 155.2908 35.0817 159.6632 -82.8996 1.2559 118.6931 -108.0725 24.6032 139.7158 -87.6084 40.8105 -120.8163 -94.5914 103.7819 -20.0316 94.7781 -59.0361 162.8238 43.3978 161.2047 20.7212 177.1082 60.0395 -47.7089 -21.7482 -149.7282 -179.4842 -24.502 86.8119 -42.473 -172.2263 -60.1917 170.5234 40.77 48.1655 -176.4984 -56.3262 47.4065 -175.6909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240675214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.796546 6.129744 7.573000 0.000000 5.186433 5.403762 4.311173 4.615316 7.009633 8.080589 0.963298 0.000000 3.608315 4.553627 3.277377 1.011274 3.136691 4.689257 4.732313 5.584188 0.000000 3.140782 4.076590 3.063770 1.608740 3.734126 4.133648 5.360269 6.136762 1.001590 0.000000 5.475724 5.922043 4.622444 4.142019 6.295099 8.277865 0.963213 1.542416 4.980777 5.700562 0.000000 4.402688 5.307100 3.993548 1.676804 2.084291 4.428962 5.098782 5.973201 1.081544 1.708220 5.354898 0.000000 5.441659 6.276651 4.968989 2.839881 0.982903 4.326024 5.732344 6.583989 2.440596 2.923193 6.013782 1.365683 0.000000 5.312441 6.060607 4.750604 2.955823 1.611533 3.974397 5.422372 6.200293 2.862929 3.298786 5.820781 1.923519 0.975776 0.000000 2.794171 3.435650 1.883788 1.607287 4.506392 4.952701 2.723738 3.369974 2.596393 2.958339 3.378875 3.001906 3.779535 3.473347 0.000000 3.429911 3.963693 2.485098 2.266113 4.977792 5.886962 1.740702 2.426607 3.266222 3.774664 2.432357 3.661559 4.386267 4.071052 0.983068 0.000000 3.895562 4.317249 3.838470 3.878433 4.693001 0.961872 6.631669 7.153329 3.881220 3.377540 7.331449 3.703763 3.766078 3.389289 3.994358 4.934854 0.000000 3.398362 3.921465 3.509261 3.519965 4.721246 1.561804 6.619767 7.187546 3.393628 2.701922 7.259351 3.409727 3.765612 3.616501 3.902201 4.882232 0.974056 0.000000 2.626159 3.375508 3.006112 2.931458 5.030175 3.424187 6.325756 6.953580 2.637878 1.661167 6.814123 3.184079 4.125778 4.317874 3.741967 4.657236 2.825188 1.892818 0.000000 3.211734 3.874883 3.762168 3.721193 5.654744 3.962526 7.136677 7.764289 3.291430 2.295908 7.574144 3.861749 4.808525 5.112120 4.634365 5.514691 3.536898 2.563706 0.963971 0.000000 1.669921 2.395951 2.213571 2.921600 5.601586 3.788925 5.849938 6.382972 2.947077 2.113109 6.394347 3.653490 4.673346 4.735591 3.371573 4.233711 3.093836 2.286816 0.994528 1.585029 0.000000 8.009709 8.872209 7.468491 5.085503 1.719439 6.734634 7.181446 8.069947 4.645276 5.311529 7.181504 3.673375 2.701073 3.180147 6.004077 6.314343 6.331613 6.393987 6.665968 7.214229 7.270210 0.000000 8.470066 9.342930 7.881876 5.436212 2.440039 7.585401 7.154655 8.046342 5.056686 5.825368 7.033671 4.186307 3.401163 3.862746 6.320638 6.497798 7.120362 7.155357 7.288934 7.838680 7.837857 0.962899 0.000000 8.701006 9.563492 8.216554 5.864527 2.381358 7.014214 8.128604 9.014056 5.335533 5.899437 8.141933 4.343325 3.306204 3.801625 6.837676 7.206784 6.729542 6.801693 7.147414 7.624493 7.833533 0.963320 1.544690 0.000000 4.504494 5.028527 3.854139 3.141498 3.491041 3.384281 4.819154 5.381616 3.533386 3.748461 5.486625 3.062836 2.766569 1.894433 2.773967 3.400930 2.676595 3.209993 4.287471 5.216303 4.368354 4.982023 5.583575 5.617143 0.000000 5.204616 5.612035 4.525986 4.042464 4.088971 3.767188 5.145305 5.596198 4.481529 4.709218 5.854361 3.972422 3.500636 2.546216 3.452580 3.928841 3.211641 3.912827 5.163484 6.088062 5.198109 5.403561 5.986601 6.001495 0.963386 0.000000 4.182807 4.669694 3.717222 3.318201 3.843631 2.407858 5.474462 6.011750 3.575686 3.520941 6.175222 3.186596 2.994693 2.271625 3.112539 3.909022 1.703964 2.344834 3.704709 4.596761 3.838349 5.430090 6.128262 5.967902 0.989669 1.570768 0.000000 3.325796 3.891499 2.457759 2.055113 4.136790 4.429434 3.177200 3.768179 2.893819 3.240104 3.891524 2.963205 3.398250 2.871317 0.980598 1.593504 3.506797 3.640685 3.954328 4.904086 3.711098 5.648955 6.043258 6.449469 1.852419 2.474805 2.323085 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:-3.1923,-.5867,-.5579;-4.0433,-.6714,-.118;-2.7154,.1652,-.1603;-.3271,.5178,-.9868;3.1233,.0091,-.2608;-.2338,-3.3241,1.8647;-1.5771,3.9242,.1302;-2.2833,4.3881,.5927;.2532,-.1157,-1.5203;-.238,-.9882,-1.5457;-1.2467,4.5316,-.5404;1.1763,-.2246,-.9673;2.2255,-.359,-.1035;1.925,-.1604,.8034;-1.1943,1.2277,.1653;-1.3263,2.2018,.1537;-.4597,-2.4717,1.4805;-.7097,-2.625,.5517;-1.2688,-2.2488,-1.2171;-1.4316,-2.9189,-1.8907;-2.1277,-1.7826,-1.0324;4.735,.5578,-.5011;5.0375,1.3905,-.8782;5.4913,-.0388,-.5079;.4677,-.0163,2.0052;.5834,.1931,2.9384;.1317,-.9459,1.9556;-.6997,.9906,.9781; 0.6819923 0.5016507 0.3740638 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= 2.19D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 8.71656015e-01 4.18369351e-01 3.09717091e-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 -0.000200930 -0.001881874 -0.000904847 -0.000598269 0.001890515 0.003334820 0.000788080 0.002787844 -0.002380833 0.000019379 -0.001343140 -0.000330559 0.000607725 -0.000145619 0.000330282 0.002795080 -0.001816801 0.001986599 0.002045812 -0.002333551 0.001297308 -0.000623717 0.003885056 0.001287955 -0.001617653 -0.000368893 0.000546066 -0.000004399 -0.000060806 -0.001132824 -0.002529318 -0.000370288 -0.003313543 -0.001238635 -0.000003010 0.000630008 0.001394817 -0.000216740 -0.000766176 0.000835548 0.001368466 0.000462913 -0.001668593 -0.001250889 0.001429273 0.000057954 0.000844810 0.000124093 -0.000682288 0.002268326 -0.001126769 -0.002961815 -0.003081593 -0.000011776 0.002047134 0.001264047 -0.000367676 -0.000604233 -0.002758570 0.000995015 -0.000938900 -0.000691661 0.000752493 -0.000707069 0.000552842 0.002857555 -0.002493423 -0.000725793 -0.003117914 0.003703553 -0.000192377 -0.001763057 -0.003193882 -0.001251741 -0.002141052 0.002133947 0.002508170 0.000280209 0.000967588 0.000296958 0.001331022 0.002666506 0.000826312 -0.000288583 0.003885056 0.001682986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657148770769 -688.657149224853 -0.000000454085 -688.657149228113 -0.000000003259 -688.657149229189 -0.000000001077 -688.657149229346 -0.000000000157 -688.657149229 5 6.864467423377e+02 -2.794133689946e+03 8.302193710612e+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) PT19494.800S Tue Aug 1 12:36:20 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 -0.604232 0.289295 0.351575 0.358276 0.486464 0.304830 -0.605057 0.305516 -0.510657 0.385592 0.299470 0.468453 -0.687319 0.354588 -0.820168 0.513379 -0.627461 0.344908 -0.744968 0.336274 0.421839 -0.595091 0.299551 0.305665 -0.741316 0.328674 0.417644 0.364277 1.00000 -19.30355 -19.27279 -19.27061 -19.26698 -19.26304 -19.26254 -19.26021 -19.25158 -19.25068 -1.21113 -1.16290 -1.16235 -1.15955 -1.15473 -1.14827 -1.14266 -1.13461 -1.13386 -0.71406 -0.70523 -0.69278 -0.68637 -0.67998 -0.67877 -0.67652 -0.67173 -0.66756 -0.66308 -0.58412 -0.56545 -0.55871 -0.54361 -0.54064 -0.52092 -0.51358 -0.50809 -0.49866 -0.47398 -0.46775 -0.46441 -0.46154 -0.46107 -0.45825 -0.44749 -0.44391 -0.12299 -0.09957 -0.09644 -0.08229 -0.06685 -0.05696 -0.04183 -0.02215 -0.01868 -0.01462 -0.01015 -0.00265 0.00272 0.01264 0.01933 0.02059 0.02608 0.03277 0.03556 0.04780 0.05609 0.05994 0.06320 0.07360 0.07562 0.07897 0.08005 0.08507 0.09761 0.10312 0.10548 0.11552 0.12122 0.12336 0.12748 0.13489 0.14388 0.15058 0.15217 0.15588 0.16649 0.16875 0.17800 0.18263 0.19846 0.20652 0.22003 0.23197 0.23546 0.24316 0.27318 0.30447 0.32118 0.33338 0.35480 0.36798 0.37009 0.38103 0.38604 0.39829 0.40183 0.40550 0.42324 0.42694 0.44109 0.45235 0.45886 0.48121 0.48986 0.50949 0.51289 0.52277 0.55460 0.55990 0.77350 0.78095 0.78388 0.79576 0.81916 0.82647 0.83361 0.84898 0.86084 0.86841 0.87500 0.89253 0.89543 0.89928 0.90709 0.92476 0.93111 0.93214 0.94008 0.94951 0.95239 0.96375 0.97147 0.98291 0.99108 1.00611 1.02957 1.08533 1.11187 1.12210 1.12511 1.12760 1.14009 1.15206 1.15899 1.16267 1.17502 1.18851 1.20444 1.24558 1.25758 1.27422 1.27479 1.28274 1.29583 1.30992 1.31786 1.33660 1.34404 1.35243 1.37854 1.39091 1.39604 1.40894 1.42587 1.43318 1.44008 1.45308 1.47160 1.49255 1.51264 1.51815 1.54211 1.56210 1.57789 1.59969 1.61312 1.65321 1.67927 1.72409 1.74615 1.77224 1.80220 1.84551 1.85012 1.89882 1.90425 1.90906 1.91384 1.95224 1.95445 2.02677 2.07474 2.09247 2.11430 2.14166 2.15840 2.16773 2.20177 2.22478 2.23949 2.24245 2.24371 2.25668 2.27472 2.33810 2.35408 2.39756 2.42472 2.43210 2.44312 2.48177 2.51237 2.53231 2.58047 2.60122 2.62575 2.64220 2.66043 2.68583 2.69675 2.75073 2.94244 2.94914 2.95281 2.95428 2.98325 2.98601 2.99891 3.00339 3.00741 3.01324 3.01819 3.02293 3.03254 3.03735 3.05101 3.10315 3.14730 3.15797 3.17055 3.17811 3.18200 3.18982 3.19176 3.20824 3.23039 3.24593 3.46011 3.55562 3.55972 3.56471 3.57354 3.58661 3.60558 3.61875 3.63310 3.70662 3.71743 3.72944 3.73653 3.77270 3.77845 3.78936 3.81550 3.82184 3.83825 4.80060 4.80360 4.84032 4.84444 4.85564 4.88775 4.90497 4.90794 4.98034 5.19511 5.23462 5.24248 5.24749 5.27178 5.31620 5.32692 5.36242 5.48364 5.48903 5.51381 5.52861 5.53791 5.54069 5.55621 5.57556 5.59693 5.74643 49.71511 49.72826 49.73982 49.74848 49.76220 49.78859 49.80196 49.81124 49.83930 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 -0.646572 0.311605 0.356435 0.380627 0.523732 0.316737 -0.622426 0.307903 -0.511966 0.393620 0.304841 0.486536 -0.748418 0.350475 -0.837391 0.528015 -0.663102 0.359744 -0.727034 0.339528 0.412544 -0.619603 0.309958 0.305003 -0.721514 0.328889 0.405319 0.376513 1.00000 4.93430957e-01 7.81147440e-01 2.82514373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2542 1.9855 0.7181 2.4558 -4.5825 -11.8924 -45.5384 -0.7624 -4.6873 0.4154 16.0886 8.7787 -24.8673 -0.7624 -4.6873 0.4154 155.7893 79.9470 31.4457 -59.7042 38.2232 -26.0224 6.5887 -14.9541 -11.8940 -24.5817 -221.1967 -305.4679 -368.9268 105.7392 -250.6609 -205.0641 -52.9853 31.6480 19.1308 -297.9148 -372.2429 -183.5589 -2.2800 -3.5754 14.3772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6571492 9.857E-9 3.456E-6 -6.7620592,-0.8612219,7.6232812,-12.556765,-7.8211674,-2.2741071 C01 [X(H19O9)] 0.2162393 0.6235145 -0.7056558 -0.000000134 0.000003434 -0.000002089 -0.000000076 -0.000002622 0.000002455 -0.000001260 0.000000682 -0.000000353 0.000005392 -0.000008084 -0.000007811 -0.000001657 0.000000497 -0.000003187 0.000001470 0.000001120 -0.000000738 0.000000586 -0.000008491 0.000000006 0.000001070 0.000000322 0.000001863 -0.000001617 0.000002970 0.000004843 -0.000005794 -0.000003177 -0.000005093 0.000001139 0.000004162 -0.000000256 -0.000005638 -0.000000245 0.000001803 0.000000647 0.000002929 -0.000000423 0.000005711 0.000001760 0.000004815 -0.000000572 0.000004867 0.000002620 -0.000002310 0.000006732 -0.000002464 -0.000001756 -0.000001889 -0.000003572 0.000000339 0.000003557 0.000004354 0.000005181 0.000001306 0.000003342 -0.000004443 -0.000000602 -0.000003443 0.000000708 -0.000003631 0.000002050 0.000003138 -0.000002314 -0.000000367 -0.000002410 0.000002016 0.000001335 0.000000626 -0.000000199 0.000000621 -0.000003272 -0.000001360 -0.000010140 0.000000281 0.000000720 0.000000796 -0.000002684 -0.000004022 0.000006131 0.000007336 -0.000000437 0.000002901 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:-2.1243,.0772,2.5039;-2.3028,.5098,3.3441;-1.8265,.754,1.8681;-1.08,-.1242,-.4085;1.7206,-.9726,-2.4402;2.3806,-1.2582,2.696;-2.2928,3.4267,-.9866;-2.5662,4.2428,-.5541;-.8717,-1.0766,-.6772;-.8723,-1.6109,.17;-2.7842,3.3797,-1.8137;.1204,-1.0633,-1.1078;1.4175,-.9118,-1.5072;1.8009,-.1282,-1.07;-1.0553,1.3406,.2526;-1.4977,2.0932,-.1993;1.6627,-.7997,2.2492;.9117,-1.4171,2.1899;-.8118,-2.0738,1.7642;-1.1421,-2.9423,2.0209;-1.3748,-1.3859,2.2101;2.3351,-1.1393,-4.0374;1.9516,-.8314,-4.8652;3.0083,-1.788,-4.2699;1.7061,1.1027,.3669;2.3579,1.8002,.4966;1.8039,.4698,1.1215;-.095,1.5316,.3068; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF136 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:-2.1243,.0772,2.5039;-2.3028,.5098,3.3441;-1.8265,.754,1.8681;-1.08,-.1242,-.4085;1.7206,-.9726,-2.4402;2.3806,-1.2582,2.696;-2.2928,3.4267,-.9866;-2.5662,4.2428,-.5541;-.8717,-1.0766,-.6772;-.8723,-1.6109,.17;-2.7842,3.3797,-1.8137;.1204,-1.0633,-1.1078;1.4175,-.9118,-1.5072;1.8009,-.1282,-1.07;-1.0553,1.3406,.2526;-1.4977,2.0932,-.1993;1.6627,-.7997,2.2492;.9117,-1.4171,2.1899;-.8118,-2.0738,1.7642;-1.1421,-2.9423,2.0209;-1.3748,-1.3859,2.2101;2.3351,-1.1393,-4.0374;1.9516,-.8314,-4.8652;3.0083,-1.788,-4.2699;1.7061,1.1027,.3669;2.3579,1.8002,.4966;1.8039,.4698,1.1215;-.095,1.5316,.3068; Optimization basicity/ CONF136 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/CONF136/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 14 15 15 17 17 18 19 19 22 22 25 25 25 2 3 21 9 15 13 22 17 8 11 16 10 12 19 13 14 25 16 28 18 27 19 20 21 23 24 26 27 28 0.9617 0.9752 1.6699 1.0113 1.6073 0.9829 1.7194 0.9619 0.9633 0.9632 1.7407 1.0016 1.0815 1.6612 1.3657 0.9758 1.8944 0.9831 0.9806 0.9741 1.704 1.8928 0.964 0.9945 0.9629 0.9633 0.9634 0.9897 1.8524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 9 8 8 11 4 4 10 9 5 5 12 13 4 4 16 6 6 18 17 10 10 10 18 18 20 5 5 23 14 14 14 26 26 27 15 1 1 1 4 7 7 7 9 9 9 10 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 28 3 21 21 15 11 16 16 10 12 12 19 12 14 14 25 16 28 28 18 27 27 19 18 20 21 20 21 21 23 24 24 26 27 28 27 28 28 25 108.3079 129.1321 110.8694 164.6737 106.38 125.1435 125.7364 106.1122 106.4448 110.1154 163.8155 124.3052 110.7246 109.3412 147.3502 120.1131 102.4308 108.4844 107.557 126.9201 119.7256 159.3337 98.7639 119.6116 102.527 124.3788 100.0604 108.0466 128.6953 122.633 106.6294 122.5933 99.0832 100.0445 107.0704 119.6391 105.5969 155.3489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 9 7 1 17 13 9 7 1 17 5 12 16 21 27 5 12 16 21 27 22 13 15 19 25 22 13 15 19 25 7 6 22 4 1 7 6 22 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.4684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9988 180.5475 160.6782 171.1662 178.6891 186.1129 180.1824 174.3843 190.5228 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 15 15 9 9 8 8 11 11 4 4 10 10 12 12 14 14 4 12 9 9 9 5 12 13 13 13 4 16 6 27 6 6 6 18 18 18 17 17 17 14 26 27 1 1 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 13 13 13 13 9 9 10 10 10 13 13 14 14 14 15 15 17 17 17 17 17 17 17 17 18 18 18 25 25 25 19 19 19 19 19 19 9 9 15 15 15 15 15 15 13 13 13 13 22 22 22 22 10 10 19 19 19 14 14 25 25 25 28 28 18 18 25 25 25 25 25 25 19 19 19 28 28 28 10 18 20 10 18 20 10 12 16 28 4 28 4 28 5 14 5 14 23 24 23 24 19 19 18 20 21 25 25 26 27 28 25 25 19 19 14 26 28 14 26 28 10 20 21 15 15 15 -167.2878 -68.32 67.1856 -33.2151 65.7527 -158.7417 59.3663 -57.9244 155.2908 35.0817 159.6632 -82.8996 1.2559 118.6931 -108.0725 24.6032 139.7158 -87.6084 40.8105 -120.8163 -94.5914 103.7819 -20.0316 94.7781 -59.0361 162.8238 43.3978 161.2047 20.7212 177.1082 60.0395 -47.7089 -21.7482 -149.7282 -179.4842 -24.502 86.8119 -42.473 -172.2263 -60.1917 170.5234 40.77 48.1655 -176.4984 -56.3262 47.4065 -175.6909 -55.0618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00025 0.00030 0.00043 0.00050 0.00067 0.00087 0.00105 0.00114 0.00155 0.00176 0.00187 0.00293 0.00371 0.00482 0.00562 0.00658 0.00673 0.00796 0.00927 0.00993 0.01024 0.01091 0.01180 0.01206 0.01239 0.01318 0.01399 0.01424 0.01468 0.01555 0.01667 0.01908 0.01936 0.02085 0.02115 0.02153 0.02247 0.02250 0.02356 0.02485 0.02727 0.02863 0.03329 0.03784 0.03995 0.04886 0.06090 0.06119 0.06384 0.06585 0.07210 0.07643 0.08279 0.10256 0.10267 0.10981 0.14651 0.26079 0.36039 0.37573 0.41581 0.44162 0.44899 0.46070 0.46567 0.46919 0.47323 0.48629 0.53323 0.53450 0.53497 0.53568 0.53950 0.54032 0.54107 0.54127 0.57497 Angle between quadratic step and forces= 81.43 degrees. 1 2 3 0.00101643 0.00000230 0.00000000 0.00000226 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.81735 1.84284 3.15569 1.91103 3.03733 1.85742 3.24927 1.81768 1.82037 1.82021 3.28945 1.89273 2.04382 3.13915 2.58077 1.84395 3.57996 1.85773 1.85306 1.84070 3.22002 3.57691 1.82164 1.87939 1.81961 1.82041 1.82054 1.87020 3.50056 1.89033 2.25378 1.93504 2.87410 1.85668 2.18417 2.19451 1.85201 1.85781 1.92188 2.85912 2.16953 1.93251 1.90836 2.57175 2.09637 1.78776 1.89341 1.87722 2.21517 2.08961 2.78090 1.72375 2.08762 1.78943 2.17082 1.74638 1.88577 2.24616 2.14035 1.86103 2.13966 1.72933 1.74611 1.86873 2.08810 1.84301 2.71135 3.20213 3.03685 3.15115 2.80436 2.98741 3.11871 3.24828 3.14478 3.04358 3.32525 -2.91972 -1.19241 1.17261 -0.57971 1.14760 -2.77057 1.03614 -1.01097 2.71033 0.61229 2.78665 -1.44687 0.02192 2.07159 -1.88622 0.42941 2.43850 -1.52906 0.71228 -2.10864 -1.65093 1.81134 -0.34962 1.65419 -1.03037 2.84181 0.75743 2.81355 0.36165 3.09112 1.04789 -0.83268 -0.37958 -2.61325 -3.13259 -0.42764 1.51515 -0.74129 -3.00592 -1.05054 2.97619 0.71157 0.84065 -3.08048 -0.98308 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0.00045 0.00013 0.00003 0.00057 0.00023 -0.00018 -0.00028 -0.00001 0.00016 0.00006 0.00033 -0.00053 -0.00042 -0.00049 -0.00028 -0.00011 -0.00034 0.00000 0.00000 0.00005 -0.00002 0.00017 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00029 0.00000 -0.00008 0.00007 0.00016 0.00001 -0.00033 0.00001 0.00002 -0.00001 -0.00018 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00024 0.00002 -0.00022 0.00004 -0.00005 0.00001 -0.00030 0.00065 0.00003 -0.00006 -0.00004 0.00000 0.00016 0.00004 0.00013 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00020 0.00004 -0.00015 0.00025 -0.00028 -0.00005 0.00029 -0.00023 -0.00002 -0.00023 0.00011 0.00002 0.00008 0.00005 0.00016 0.00000 -0.00013 -0.00018 0.00000 -0.00002 -0.00004 0.00039 -0.00003 0.00014 -0.00008 0.00004 -0.00020 -0.00007 -0.00005 0.00018 0.00041 0.00057 -0.00005 0.00018 0.00034 -0.00026 -0.00020 0.00037 0.00028 -0.00422 -0.00395 -0.00551 -0.00524 -0.00033 0.00007 -0.00031 0.00009 -0.00031 0.00010 -0.00075 -0.00035 -0.00069 -0.00077 0.00094 0.00052 0.00075 0.00003 -0.00038 0.00040 0.00031 0.00045 0.00013 0.00003 0.00057 0.00023 -0.00018 -0.00028 -0.00001 0.00016 0.00006 0.00032 -0.00053 -0.00042 -0.00049 -0.00028 -0.00011 -0.00034 1.81735 1.84284 3.15574 1.91101 3.03750 1.85742 3.24928 1.81768 1.82037 1.82020 3.28916 1.89273 2.04375 3.13923 2.58093 1.84396 3.57963 1.85774 1.85308 1.84069 3.21985 3.57712 1.82165 1.87938 1.81962 1.82041 1.82054 1.87023 3.50032 1.89035 2.25356 1.93508 2.87404 1.85669 2.18386 2.19516 1.85204 1.85775 1.92184 2.85912 2.16970 1.93255 1.90849 2.57175 2.09642 1.78780 1.89343 1.87723 2.21498 2.08965 2.78075 1.72401 2.08733 1.78938 2.17111 1.74615 1.88575 2.24593 2.14046 1.86105 2.13974 1.72938 1.74626 1.86874 2.08797 1.84284 2.71135 3.20211 3.03681 3.15154 2.80434 2.98756 3.11863 3.24832 3.14458 3.04351 3.32520 -2.91954 -1.19199 1.17318 -0.57977 1.14778 -2.77023 1.03588 -1.01117 2.71070 0.61257 2.78243 -1.45082 0.01641 2.06634 -1.88655 0.42947 2.43819 -1.52896 0.71197 -2.10854 -1.65168 1.81099 -0.35031 1.65342 -1.02943 2.84233 0.75819 2.81358 0.36128 3.09152 1.04820 -0.83223 -0.37945 -2.61322 -3.13202 -0.42742 1.51497 -0.74157 -3.00593 -1.05038 2.97625 0.71190 0.84011 -3.08090 -0.98356 0.82712 -3.06650 -0.96135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.005503 0.001017 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.873551e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.8338873604 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) -0.0234600427 0.000000 0.961699 0.000000 0.975190 1.570049 0.000000 3.100545 3.997386 2.551726 0.000000 6.350570 7.200211 5.841593 3.562407 0.000000 4.702615 5.047768 4.736469 4.785368 5.186354 0.000000 4.840536 5.221380 3.938245 3.796546 6.129744 7.573000 0.000000 5.186433 5.403762 4.311173 4.615316 7.009633 8.080589 0.963298 0.000000 3.608315 4.553627 3.277377 1.011274 3.136691 4.689257 4.732313 5.584188 0.000000 3.140782 4.076590 3.063770 1.608740 3.734126 4.133648 5.360269 6.136762 1.001590 0.000000 5.475724 5.922043 4.622444 4.142019 6.295099 8.277865 0.963213 1.542416 4.980777 5.700562 0.000000 4.402688 5.307100 3.993548 1.676804 2.084291 4.428962 5.098782 5.973201 1.081544 1.708220 5.354898 0.000000 5.441659 6.276651 4.968989 2.839881 0.982903 4.326024 5.732344 6.583989 2.440596 2.923193 6.013782 1.365683 0.000000 5.312441 6.060607 4.750604 2.955823 1.611533 3.974397 5.422372 6.200293 2.862929 3.298786 5.820781 1.923519 0.975776 0.000000 2.794171 3.435650 1.883788 1.607287 4.506392 4.952701 2.723738 3.369974 2.596393 2.958339 3.378875 3.001906 3.779535 3.473347 0.000000 3.429911 3.963693 2.485098 2.266113 4.977792 5.886962 1.740702 2.426607 3.266222 3.774664 2.432357 3.661559 4.386267 4.071052 0.983068 0.000000 3.895562 4.317249 3.838470 3.878433 4.693001 0.961872 6.631669 7.153329 3.881220 3.377540 7.331449 3.703763 3.766078 3.389289 3.994358 4.934854 0.000000 3.398362 3.921465 3.509261 3.519965 4.721246 1.561804 6.619767 7.187546 3.393628 2.701922 7.259351 3.409727 3.765612 3.616501 3.902201 4.882232 0.974056 0.000000 2.626159 3.375508 3.006112 2.931458 5.030175 3.424187 6.325756 6.953580 2.637878 1.661167 6.814123 3.184079 4.125778 4.317874 3.741967 4.657236 2.825188 1.892818 0.000000 3.211734 3.874883 3.762168 3.721193 5.654744 3.962526 7.136677 7.764289 3.291430 2.295908 7.574144 3.861749 4.808525 5.112120 4.634365 5.514691 3.536898 2.563706 0.963971 0.000000 1.669921 2.395951 2.213571 2.921600 5.601586 3.788925 5.849938 6.382972 2.947077 2.113109 6.394347 3.653490 4.673346 4.735591 3.371573 4.233711 3.093836 2.286816 0.994528 1.585029 0.000000 8.009709 8.872209 7.468491 5.085503 1.719439 6.734634 7.181446 8.069947 4.645276 5.311529 7.181504 3.673375 2.701073 3.180147 6.004077 6.314343 6.331613 6.393987 6.665968 7.214229 7.270210 0.000000 8.470066 9.342930 7.881876 5.436212 2.440039 7.585401 7.154655 8.046342 5.056686 5.825368 7.033671 4.186307 3.401163 3.862746 6.320638 6.497798 7.120362 7.155357 7.288934 7.838680 7.837857 0.962899 0.000000 8.701006 9.563492 8.216554 5.864527 2.381358 7.014214 8.128604 9.014056 5.335533 5.899437 8.141933 4.343325 3.306204 3.801625 6.837676 7.206784 6.729542 6.801693 7.147414 7.624493 7.833533 0.963320 1.544690 0.000000 4.504494 5.028527 3.854139 3.141498 3.491041 3.384281 4.819154 5.381616 3.533386 3.748461 5.486625 3.062836 2.766569 1.894433 2.773967 3.400930 2.676595 3.209993 4.287471 5.216303 4.368354 4.982023 5.583575 5.617143 0.000000 5.204616 5.612035 4.525986 4.042464 4.088971 3.767188 5.145305 5.596198 4.481529 4.709218 5.854361 3.972422 3.500636 2.546216 3.452580 3.928841 3.211641 3.912827 5.163484 6.088062 5.198109 5.403561 5.986601 6.001495 0.963386 0.000000 4.182807 4.669694 3.717222 3.318201 3.843631 2.407858 5.474462 6.011750 3.575686 3.520941 6.175222 3.186596 2.994693 2.271625 3.112539 3.909022 1.703964 2.344834 3.704709 4.596761 3.838349 5.430090 6.128262 5.967902 0.989669 1.570768 0.000000 3.325796 3.891499 2.457759 2.055113 4.136790 4.429434 3.177200 3.768179 2.893819 3.240104 3.891524 2.963205 3.398250 2.871317 0.980598 1.593504 3.506797 3.640685 3.954328 4.904086 3.711098 5.648955 6.043258 6.449469 1.852419 2.474805 2.323085 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:-3.1923,-.5867,-.5579;-4.0433,-.6714,-.118;-2.7154,.1652,-.1603;-.3271,.5178,-.9868;3.1233,.0091,-.2608;-.2338,-3.3241,1.8647;-1.5771,3.9242,.1302;-2.2833,4.3881,.5927;.2532,-.1157,-1.5203;-.238,-.9882,-1.5457;-1.2467,4.5316,-.5404;1.1763,-.2246,-.9673;2.2255,-.359,-.1035;1.925,-.1604,.8034;-1.1943,1.2277,.1653;-1.3263,2.2018,.1537;-.4597,-2.4717,1.4805;-.7097,-2.625,.5517;-1.2688,-2.2488,-1.2171;-1.4316,-2.9189,-1.8907;-2.1277,-1.7826,-1.0324;4.735,.5578,-.5011;5.0375,1.3905,-.8782;5.4913,-.0388,-.5079;.4677,-.0163,2.0052;.5834,.1931,2.9384;.1317,-.9459,1.9556;-.6997,.9906,.9781; 0.6819923 0.5016507 0.3740638 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= 2.19D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657149229349 -688.657149229 1 6.864467819351e+02 -2.794133688429e+03 8.302193299470e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.55D+01 1.45D+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= 1.28D+00 1.99D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.03D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.97D-05 5.83D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.90D-08 3.44D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.06D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.83D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.670 0.750 77.789 0.514 1.151 69.209 88.836 0.261 89.268 -0.423 1.460 83.921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7342.100S Tue Aug 1 12:51:41 2023 -19.30356 -19.27280 -19.27061 -19.26698 -19.26304 -19.26255 -19.26021 -19.25158 -19.25067 -1.21113 -1.16290 -1.16235 -1.15955 -1.15473 -1.14827 -1.14266 -1.13461 -1.13386 -0.71406 -0.70523 -0.69278 -0.68637 -0.67998 -0.67877 -0.67652 -0.67173 -0.66756 -0.66308 -0.58412 -0.56545 -0.55871 -0.54361 -0.54064 -0.52092 -0.51358 -0.50809 -0.49866 -0.47398 -0.46775 -0.46441 -0.46154 -0.46107 -0.45825 -0.44749 -0.44391 -0.12299 -0.09957 -0.09644 -0.08229 -0.06685 -0.05696 -0.04183 -0.02215 -0.01868 -0.01462 -0.01015 -0.00266 0.00272 0.01264 0.01933 0.02059 0.02608 0.03277 0.03556 0.04780 0.05609 0.05994 0.06320 0.07360 0.07562 0.07897 0.08005 0.08507 0.09761 0.10312 0.10548 0.11552 0.12122 0.12336 0.12748 0.13489 0.14388 0.15058 0.15217 0.15588 0.16649 0.16875 0.17800 0.18263 0.19846 0.20652 0.22003 0.23197 0.23546 0.24316 0.27318 0.30447 0.32118 0.33338 0.35480 0.36798 0.37009 0.38103 0.38604 0.39829 0.40183 0.40550 0.42324 0.42694 0.44109 0.45235 0.45886 0.48121 0.48986 0.50948 0.51289 0.52277 0.55460 0.55990 0.77350 0.78095 0.78388 0.79576 0.81916 0.82647 0.83361 0.84898 0.86084 0.86841 0.87500 0.89253 0.89543 0.89928 0.90709 0.92476 0.93111 0.93214 0.94008 0.94951 0.95239 0.96375 0.97147 0.98291 0.99108 1.00611 1.02957 1.08533 1.11187 1.12209 1.12511 1.12759 1.14009 1.15206 1.15899 1.16267 1.17502 1.18851 1.20444 1.24558 1.25758 1.27422 1.27479 1.28274 1.29583 1.30992 1.31786 1.33660 1.34404 1.35243 1.37854 1.39091 1.39603 1.40894 1.42587 1.43318 1.44008 1.45308 1.47160 1.49255 1.51264 1.51815 1.54211 1.56210 1.57789 1.59968 1.61312 1.65321 1.67927 1.72409 1.74615 1.77224 1.80220 1.84551 1.85012 1.89882 1.90425 1.90906 1.91384 1.95224 1.95445 2.02677 2.07474 2.09247 2.11430 2.14166 2.15840 2.16773 2.20177 2.22478 2.23949 2.24245 2.24371 2.25668 2.27472 2.33810 2.35408 2.39756 2.42472 2.43210 2.44312 2.48177 2.51237 2.53231 2.58047 2.60122 2.62575 2.64220 2.66043 2.68583 2.69675 2.75073 2.94244 2.94914 2.95281 2.95428 2.98325 2.98601 2.99891 3.00339 3.00741 3.01324 3.01819 3.02293 3.03254 3.03735 3.05101 3.10315 3.14730 3.15797 3.17055 3.17811 3.18200 3.18982 3.19176 3.20824 3.23039 3.24593 3.46010 3.55562 3.55972 3.56471 3.57354 3.58661 3.60558 3.61875 3.63310 3.70662 3.71743 3.72944 3.73653 3.77270 3.77845 3.78936 3.81550 3.82184 3.83825 4.80060 4.80360 4.84032 4.84444 4.85564 4.88775 4.90496 4.90794 4.98034 5.19511 5.23462 5.24248 5.24749 5.27178 5.31620 5.32692 5.36242 5.48364 5.48903 5.51380 5.52861 5.53790 5.54069 5.55621 5.57556 5.59693 5.74643 49.71510 49.72826 49.73982 49.74848 49.76220 49.78859 49.80196 49.81123 49.83930 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 -0.646571 0.311605 0.356435 0.380627 0.523733 0.316737 -0.622426 0.307903 -0.511967 0.393621 0.304840 0.486537 -0.748419 0.350476 -0.837392 0.528016 -0.663102 0.359744 -0.727036 0.339529 0.412544 -0.619603 0.309958 0.305004 -0.721515 0.328890 0.405320 0.376513 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 0.021468 -0.009682 0.748818 0.125790 0.067137 0.013380 0.025037 -0.004641 0.012694 1.00000 4.93428513e-01 7.81147995e-01 2.82516038e-01 8.06697714e+01 7.50440176e-01 7.77890019e+01 5.13694896e-01 1.15147502e+00 6.92092008e+01 -2.5053 -1.9044 0.0005 0.0008 0.0011 2.0721 21.9753 34.7378 40.3180 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 21.9752 34.7373 40.3175 44.0566 52.7955 55.2825 65.7257 74.5084 80.2643 86.4425 98.4733 103.3481 144.1609 161.5087 168.0508 189.3709 199.2230 202.4605 216.1106 229.6133 236.6031 254.7549 267.3903 286.7097 292.9031 302.3719 313.9673 340.4129 390.8350 421.2026 444.2798 461.8006 489.3596 496.4324 549.6996 577.3192 627.8165 671.0191 683.6859 742.9178 789.7910 803.0459 825.9534 860.8477 907.3071 933.5070 967.5164 1082.7391 1464.4672 1602.8609 1626.1041 1636.6132 1637.8954 1646.2408 1654.5692 1663.5634 1671.8627 1700.9671 1801.4571 1956.0548 2955.5718 3147.3160 3277.8541 3349.4462 3465.0014 3470.3035 3533.3945 3622.9882 3625.6249 3637.6050 3814.0580 3815.7657 3854.4342 3861.6489 3886.4879 3889.2378 3909.2867 3912.3193 4.6968 4.5569 4.8184 4.0278 3.3061 3.1600 1.4441 3.5248 3.7833 1.2998 4.6904 5.4588 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF136 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.8338873604 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) -0.0234600427 0.000000 0.961699 0.000000 0.975190 1.570049 0.000000 3.100545 3.997386 2.551726 0.000000 6.350570 7.200211 5.841593 3.562407 0.000000 4.702615 5.047768 4.736469 4.785368 5.186354 0.000000 4.840536 5.221380 3.938245 3.796546 6.129744 7.573000 0.000000 5.186433 5.403762 4.311173 4.615316 7.009633 8.080589 0.963298 0.000000 3.608315 4.553627 3.277377 1.011274 3.136691 4.689257 4.732313 5.584188 0.000000 3.140782 4.076590 3.063770 1.608740 3.734126 4.133648 5.360269 6.136762 1.001590 0.000000 5.475724 5.922043 4.622444 4.142019 6.295099 8.277865 0.963213 1.542416 4.980777 5.700562 0.000000 4.402688 5.307100 3.993548 1.676804 2.084291 4.428962 5.098782 5.973201 1.081544 1.708220 5.354898 0.000000 5.441659 6.276651 4.968989 2.839881 0.982903 4.326024 5.732344 6.583989 2.440596 2.923193 6.013782 1.365683 0.000000 5.312441 6.060607 4.750604 2.955823 1.611533 3.974397 5.422372 6.200293 2.862929 3.298786 5.820781 1.923519 0.975776 0.000000 2.794171 3.435650 1.883788 1.607287 4.506392 4.952701 2.723738 3.369974 2.596393 2.958339 3.378875 3.001906 3.779535 3.473347 0.000000 3.429911 3.963693 2.485098 2.266113 4.977792 5.886962 1.740702 2.426607 3.266222 3.774664 2.432357 3.661559 4.386267 4.071052 0.983068 0.000000 3.895562 4.317249 3.838470 3.878433 4.693001 0.961872 6.631669 7.153329 3.881220 3.377540 7.331449 3.703763 3.766078 3.389289 3.994358 4.934854 0.000000 3.398362 3.921465 3.509261 3.519965 4.721246 1.561804 6.619767 7.187546 3.393628 2.701922 7.259351 3.409727 3.765612 3.616501 3.902201 4.882232 0.974056 0.000000 2.626159 3.375508 3.006112 2.931458 5.030175 3.424187 6.325756 6.953580 2.637878 1.661167 6.814123 3.184079 4.125778 4.317874 3.741967 4.657236 2.825188 1.892818 0.000000 3.211734 3.874883 3.762168 3.721193 5.654744 3.962526 7.136677 7.764289 3.291430 2.295908 7.574144 3.861749 4.808525 5.112120 4.634365 5.514691 3.536898 2.563706 0.963971 0.000000 1.669921 2.395951 2.213571 2.921600 5.601586 3.788925 5.849938 6.382972 2.947077 2.113109 6.394347 3.653490 4.673346 4.735591 3.371573 4.233711 3.093836 2.286816 0.994528 1.585029 0.000000 8.009709 8.872209 7.468491 5.085503 1.719439 6.734634 7.181446 8.069947 4.645276 5.311529 7.181504 3.673375 2.701073 3.180147 6.004077 6.314343 6.331613 6.393987 6.665968 7.214229 7.270210 0.000000 8.470066 9.342930 7.881876 5.436212 2.440039 7.585401 7.154655 8.046342 5.056686 5.825368 7.033671 4.186307 3.401163 3.862746 6.320638 6.497798 7.120362 7.155357 7.288934 7.838680 7.837857 0.962899 0.000000 8.701006 9.563492 8.216554 5.864527 2.381358 7.014214 8.128604 9.014056 5.335533 5.899437 8.141933 4.343325 3.306204 3.801625 6.837676 7.206784 6.729542 6.801693 7.147414 7.624493 7.833533 0.963320 1.544690 0.000000 4.504494 5.028527 3.854139 3.141498 3.491041 3.384281 4.819154 5.381616 3.533386 3.748461 5.486625 3.062836 2.766569 1.894433 2.773967 3.400930 2.676595 3.209993 4.287471 5.216303 4.368354 4.982023 5.583575 5.617143 0.000000 5.204616 5.612035 4.525986 4.042464 4.088971 3.767188 5.145305 5.596198 4.481529 4.709218 5.854361 3.972422 3.500636 2.546216 3.452580 3.928841 3.211641 3.912827 5.163484 6.088062 5.198109 5.403561 5.986601 6.001495 0.963386 0.000000 4.182807 4.669694 3.717222 3.318201 3.843631 2.407858 5.474462 6.011750 3.575686 3.520941 6.175222 3.186596 2.994693 2.271625 3.112539 3.909022 1.703964 2.344834 3.704709 4.596761 3.838349 5.430090 6.128262 5.967902 0.989669 1.570768 0.000000 3.325796 3.891499 2.457759 2.055113 4.136790 4.429434 3.177200 3.768179 2.893819 3.240104 3.891524 2.963205 3.398250 2.871317 0.980598 1.593504 3.506797 3.640685 3.954328 4.904086 3.711098 5.648955 6.043258 6.449469 1.852419 2.474805 2.323085 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:-3.1923,-.5867,-.5579;-4.0433,-.6714,-.118;-2.7154,.1652,-.1603;-.3271,.5178,-.9868;3.1233,.0091,-.2608;-.2338,-3.3241,1.8647;-1.5771,3.9242,.1302;-2.2833,4.3881,.5927;.2532,-.1157,-1.5203;-.238,-.9882,-1.5457;-1.2467,4.5316,-.5404;1.1763,-.2246,-.9673;2.2255,-.359,-.1035;1.925,-.1604,.8034;-1.1943,1.2277,.1653;-1.3263,2.2018,.1537;-.4597,-2.4717,1.4805;-.7097,-2.625,.5517;-1.2688,-2.2488,-1.2171;-1.4316,-2.9189,-1.8907;-2.1277,-1.7826,-1.0324;4.735,.5578,-.5011;5.0375,1.3905,-.8782;5.4913,-.0388,-.5079;.4677,-.0163,2.0052;.5834,.1931,2.9384;.1317,-.9459,1.9556;-.6997,.9906,.9781; 0.6819923 0.5016507 0.3740638 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= 2.19D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657149229368 -688.657149229340 0.000000000028 -688.657149229 2 6.864467563838e+02 -2.794133643800e+03 8.302193108692e+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. PT147.800S Tue Aug 1 12:52:00 2023 -19.30356 -19.27279 -19.27061 -19.26698 -19.26304 -19.26254 -19.26021 -19.25158 -19.25067 -1.21113 -1.16290 -1.16235 -1.15955 -1.15473 -1.14827 -1.14266 -1.13461 -1.13386 -0.71406 -0.70523 -0.69278 -0.68637 -0.67998 -0.67877 -0.67652 -0.67173 -0.66756 -0.66308 -0.58412 -0.56545 -0.55871 -0.54361 -0.54064 -0.52092 -0.51358 -0.50809 -0.49866 -0.47398 -0.46775 -0.46441 -0.46154 -0.46107 -0.45825 -0.44749 -0.44391 -0.12299 -0.09957 -0.09644 -0.08229 -0.06685 -0.05696 -0.04183 -0.02215 -0.01868 -0.01462 -0.01015 -0.00265 0.00272 0.01264 0.01933 0.02059 0.02608 0.03277 0.03556 0.04780 0.05609 0.05994 0.06320 0.07360 0.07562 0.07897 0.08005 0.08507 0.09761 0.10312 0.10548 0.11552 0.12122 0.12336 0.12748 0.13489 0.14388 0.15058 0.15217 0.15588 0.16649 0.16875 0.17800 0.18263 0.19846 0.20652 0.22003 0.23197 0.23546 0.24316 0.27318 0.30447 0.32118 0.33338 0.35480 0.36798 0.37009 0.38103 0.38604 0.39829 0.40183 0.40550 0.42324 0.42694 0.44109 0.45235 0.45886 0.48121 0.48986 0.50949 0.51289 0.52277 0.55460 0.55990 0.77350 0.78095 0.78388 0.79576 0.81916 0.82647 0.83361 0.84898 0.86084 0.86841 0.87500 0.89253 0.89543 0.89928 0.90709 0.92476 0.93111 0.93214 0.94008 0.94951 0.95239 0.96375 0.97147 0.98291 0.99108 1.00611 1.02957 1.08533 1.11187 1.12210 1.12511 1.12759 1.14009 1.15206 1.15899 1.16267 1.17502 1.18851 1.20444 1.24558 1.25758 1.27422 1.27479 1.28274 1.29583 1.30992 1.31786 1.33660 1.34404 1.35243 1.37854 1.39091 1.39604 1.40894 1.42587 1.43318 1.44008 1.45308 1.47160 1.49255 1.51264 1.51815 1.54211 1.56210 1.57789 1.59969 1.61312 1.65321 1.67927 1.72409 1.74615 1.77224 1.80220 1.84551 1.85012 1.89882 1.90425 1.90906 1.91384 1.95224 1.95445 2.02677 2.07474 2.09247 2.11430 2.14166 2.15840 2.16773 2.20177 2.22478 2.23949 2.24245 2.24371 2.25668 2.27472 2.33810 2.35408 2.39756 2.42472 2.43210 2.44312 2.48177 2.51237 2.53231 2.58047 2.60122 2.62575 2.64220 2.66043 2.68583 2.69675 2.75073 2.94244 2.94914 2.95281 2.95428 2.98325 2.98601 2.99891 3.00339 3.00741 3.01324 3.01819 3.02293 3.03254 3.03735 3.05101 3.10315 3.14730 3.15797 3.17055 3.17811 3.18200 3.18982 3.19176 3.20824 3.23039 3.24593 3.46011 3.55562 3.55972 3.56471 3.57354 3.58661 3.60558 3.61875 3.63310 3.70662 3.71743 3.72944 3.73653 3.77270 3.77845 3.78936 3.81550 3.82184 3.83825 4.80060 4.80360 4.84032 4.84444 4.85564 4.88775 4.90497 4.90794 4.98034 5.19511 5.23462 5.24248 5.24749 5.27178 5.31620 5.32692 5.36242 5.48364 5.48903 5.51381 5.52861 5.53791 5.54069 5.55621 5.57556 5.59693 5.74643 49.71510 49.72826 49.73982 49.74848 49.76220 49.78859 49.80196 49.81124 49.83930 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 -0.646572 0.311605 0.356435 0.380627 0.523733 0.316737 -0.622426 0.307903 -0.511966 0.393620 0.304840 0.486537 -0.748418 0.350476 -0.837391 0.528015 -0.663102 0.359744 -0.727035 0.339528 0.412544 -0.619603 0.309958 0.305003 -0.721515 0.328889 0.405319 0.376513 1.00000 1.2542 1.9855 0.7181 2.4558 -4.5825 -11.8924 -45.5383 -0.7624 -4.6873 0.4154 16.0886 8.7787 -24.8673 -0.7624 -4.6873 0.4154 155.7893 79.9470 31.4457 -59.7042 38.2232 -26.0225 6.5887 -14.9541 -11.8940 -24.5817 -221.1963 -305.4677 -368.9267 105.7392 -250.6609 -205.0642 -52.9852 31.6481 19.1308 -297.9146 -372.2428 -183.5588 -2.2800 -3.5754 14.3772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF136 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6571492 RMSD=7.477e-09 Dipole=0.2162388,0.6235153,-0.7056547 Quadrupole=-6.7620599,-0.8612218,7.6232817,-12.5567635,-7.8211722,-2.2741044 PG=C01 [X(H19O9)] 0 -2.1243033495 0.0772257823 2.5039164353 0 -2.3027683289 0.509822938 3.3440797965 0 -1.8264907801 0.75398718 1.8680729473 0 -1.0799737646 -0.1242045105 -0.4085024479 0 1.7205736582 -0.9726129102 -2.4402209089 0 2.3806243084 -1.258178342 2.6960277738 0 -2.2928001747 3.4266571195 -0.9866006039 0 -2.5662375261 4.2428260057 -0.5541144914 0 -0.8716803598 -1.07661728 -0.6772025325 0 -0.8723277471 -1.6109084842 0.1699777486 0 -2.7842171998 3.3796957366 -1.8136936388 0 0.1203687171 -1.0632770113 -1.10778167 0 1.4175294699 -0.9118014652 -1.5071799769 0 1.8008791291 -0.1281925202 -1.0699854775 0 -1.0552521649 1.3406130205 0.2526110674 0 -1.4977074757 2.0932266176 -0.1993047543 0 1.6627135457 -0.7997239677 2.2492370521 0 0.9116716117 -1.4171400863 2.1899235252 0 -0.811794823 -2.0737876061 1.7642034503 0 -1.1421190498 -2.9422520651 2.0209050292 0 -1.3748410161 -1.3858568294 2.2100911635 0 2.3351415541 -1.1392946152 -4.0374037296 0 1.951557448 -0.8313979245 -4.8651938701 0 3.0082954817 -1.7879706143 -4.2699283541 0 1.7061281399 1.102710929 0.3669470608 0 2.3578909655 1.8002105763 0.4966078315 0 1.8038862675 0.4698366787 1.1215057313 0 -0.0949553364 1.5315835914 0.3067563939 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:-2.1243,.0772,2.5039;-2.3028,.5098,3.3441;-1.8265,.754,1.8681;-1.08,-.1242,-.4085;1.7206,-.9726,-2.4402;2.3806,-1.2582,2.696;-2.2928,3.4267,-.9866;-2.5662,4.2428,-.5541;-.8717,-1.0766,-.6772;-.8723,-1.6109,.17;-2.7842,3.3797,-1.8137;.1204,-1.0633,-1.1078;1.4175,-.9118,-1.5072;1.8009,-.1282,-1.07;-1.0553,1.3406,.2526;-1.4977,2.0932,-.1993;1.6627,-.7997,2.2492;.9117,-1.4171,2.1899;-.8118,-2.0738,1.7642;-1.1421,-2.9423,2.0209;-1.3748,-1.3859,2.2101;2.3351,-1.1393,-4.0374;1.9516,-.8314,-4.8652;3.0083,-1.788,-4.2699;1.7061,1.1027,.3669;2.3579,1.8002,.4966;1.8039,.4698,1.1215;-.095,1.5316,.3068; 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/ CONF136 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.8338873604 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) -0.0234600427 0.000000 0.961699 0.000000 0.975190 1.570049 0.000000 3.100545 3.997386 2.551726 0.000000 6.350570 7.200211 5.841593 3.562407 0.000000 4.702615 5.047768 4.736469 4.785368 5.186354 0.000000 4.840536 5.221380 3.938245 3.796546 6.129744 7.573000 0.000000 5.186433 5.403762 4.311173 4.615316 7.009633 8.080589 0.963298 0.000000 3.608315 4.553627 3.277377 1.011274 3.136691 4.689257 4.732313 5.584188 0.000000 3.140782 4.076590 3.063770 1.608740 3.734126 4.133648 5.360269 6.136762 1.001590 0.000000 5.475724 5.922043 4.622444 4.142019 6.295099 8.277865 0.963213 1.542416 4.980777 5.700562 0.000000 4.402688 5.307100 3.993548 1.676804 2.084291 4.428962 5.098782 5.973201 1.081544 1.708220 5.354898 0.000000 5.441659 6.276651 4.968989 2.839881 0.982903 4.326024 5.732344 6.583989 2.440596 2.923193 6.013782 1.365683 0.000000 5.312441 6.060607 4.750604 2.955823 1.611533 3.974397 5.422372 6.200293 2.862929 3.298786 5.820781 1.923519 0.975776 0.000000 2.794171 3.435650 1.883788 1.607287 4.506392 4.952701 2.723738 3.369974 2.596393 2.958339 3.378875 3.001906 3.779535 3.473347 0.000000 3.429911 3.963693 2.485098 2.266113 4.977792 5.886962 1.740702 2.426607 3.266222 3.774664 2.432357 3.661559 4.386267 4.071052 0.983068 0.000000 3.895562 4.317249 3.838470 3.878433 4.693001 0.961872 6.631669 7.153329 3.881220 3.377540 7.331449 3.703763 3.766078 3.389289 3.994358 4.934854 0.000000 3.398362 3.921465 3.509261 3.519965 4.721246 1.561804 6.619767 7.187546 3.393628 2.701922 7.259351 3.409727 3.765612 3.616501 3.902201 4.882232 0.974056 0.000000 2.626159 3.375508 3.006112 2.931458 5.030175 3.424187 6.325756 6.953580 2.637878 1.661167 6.814123 3.184079 4.125778 4.317874 3.741967 4.657236 2.825188 1.892818 0.000000 3.211734 3.874883 3.762168 3.721193 5.654744 3.962526 7.136677 7.764289 3.291430 2.295908 7.574144 3.861749 4.808525 5.112120 4.634365 5.514691 3.536898 2.563706 0.963971 0.000000 1.669921 2.395951 2.213571 2.921600 5.601586 3.788925 5.849938 6.382972 2.947077 2.113109 6.394347 3.653490 4.673346 4.735591 3.371573 4.233711 3.093836 2.286816 0.994528 1.585029 0.000000 8.009709 8.872209 7.468491 5.085503 1.719439 6.734634 7.181446 8.069947 4.645276 5.311529 7.181504 3.673375 2.701073 3.180147 6.004077 6.314343 6.331613 6.393987 6.665968 7.214229 7.270210 0.000000 8.470066 9.342930 7.881876 5.436212 2.440039 7.585401 7.154655 8.046342 5.056686 5.825368 7.033671 4.186307 3.401163 3.862746 6.320638 6.497798 7.120362 7.155357 7.288934 7.838680 7.837857 0.962899 0.000000 8.701006 9.563492 8.216554 5.864527 2.381358 7.014214 8.128604 9.014056 5.335533 5.899437 8.141933 4.343325 3.306204 3.801625 6.837676 7.206784 6.729542 6.801693 7.147414 7.624493 7.833533 0.963320 1.544690 0.000000 4.504494 5.028527 3.854139 3.141498 3.491041 3.384281 4.819154 5.381616 3.533386 3.748461 5.486625 3.062836 2.766569 1.894433 2.773967 3.400930 2.676595 3.209993 4.287471 5.216303 4.368354 4.982023 5.583575 5.617143 0.000000 5.204616 5.612035 4.525986 4.042464 4.088971 3.767188 5.145305 5.596198 4.481529 4.709218 5.854361 3.972422 3.500636 2.546216 3.452580 3.928841 3.211641 3.912827 5.163484 6.088062 5.198109 5.403561 5.986601 6.001495 0.963386 0.000000 4.182807 4.669694 3.717222 3.318201 3.843631 2.407858 5.474462 6.011750 3.575686 3.520941 6.175222 3.186596 2.994693 2.271625 3.112539 3.909022 1.703964 2.344834 3.704709 4.596761 3.838349 5.430090 6.128262 5.967902 0.989669 1.570768 0.000000 3.325796 3.891499 2.457759 2.055113 4.136790 4.429434 3.177200 3.768179 2.893819 3.240104 3.891524 2.963205 3.398250 2.871317 0.980598 1.593504 3.506797 3.640685 3.954328 4.904086 3.711098 5.648955 6.043258 6.449469 1.852419 2.474805 2.323085 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:-3.1923,-.5867,-.5579;-4.0433,-.6714,-.118;-2.7154,.1652,-.1603;-.3271,.5178,-.9868;3.1233,.0091,-.2608;-.2338,-3.3241,1.8647;-1.5771,3.9242,.1302;-2.2833,4.3881,.5927;.2532,-.1157,-1.5203;-.238,-.9882,-1.5457;-1.2467,4.5316,-.5404;1.1763,-.2246,-.9673;2.2255,-.359,-.1035;1.925,-.1604,.8034;-1.1943,1.2277,.1653;-1.3263,2.2018,.1537;-.4597,-2.4717,1.4805;-.7097,-2.625,.5517;-1.2688,-2.2488,-1.2171;-1.4316,-2.9189,-1.8907;-2.1277,-1.7826,-1.0324;4.735,.5578,-.5011;5.0375,1.3905,-.8782;5.4913,-.0388,-.5079;.4677,-.0163,2.0052;.5834,.1931,2.9384;.1317,-.9459,1.9556;-.6997,.9906,.9781; 0.6819923 0.5016507 0.3740638 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= 2.19D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657149229369 -688.657149229353 0.000000000015 -688.657149229 2 6.864467563838e+02 -2.794133643800e+03 8.302193108692e+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. PT1688.900S Tue Aug 1 12:55:59 2023 -19.30356 -19.27279 -19.27061 -19.26698 -19.26304 -19.26254 -19.26021 -19.25158 -19.25067 -1.21113 -1.16290 -1.16235 -1.15955 -1.15473 -1.14827 -1.14266 -1.13461 -1.13386 -0.71406 -0.70523 -0.69278 -0.68637 -0.67998 -0.67877 -0.67652 -0.67173 -0.66756 -0.66308 -0.58412 -0.56545 -0.55871 -0.54361 -0.54064 -0.52092 -0.51358 -0.50809 -0.49866 -0.47398 -0.46775 -0.46441 -0.46154 -0.46107 -0.45825 -0.44749 -0.44391 -0.12299 -0.09957 -0.09644 -0.08229 -0.06685 -0.05696 -0.04183 -0.02215 -0.01868 -0.01462 -0.01015 -0.00265 0.00272 0.01264 0.01933 0.02059 0.02608 0.03277 0.03556 0.04780 0.05609 0.05994 0.06320 0.07360 0.07562 0.07897 0.08005 0.08507 0.09761 0.10312 0.10548 0.11552 0.12122 0.12336 0.12748 0.13489 0.14388 0.15058 0.15217 0.15588 0.16649 0.16875 0.17800 0.18263 0.19846 0.20652 0.22003 0.23197 0.23546 0.24316 0.27318 0.30447 0.32118 0.33338 0.35480 0.36798 0.37009 0.38103 0.38604 0.39829 0.40183 0.40550 0.42324 0.42694 0.44109 0.45235 0.45886 0.48121 0.48986 0.50949 0.51289 0.52277 0.55460 0.55990 0.77350 0.78095 0.78388 0.79576 0.81916 0.82647 0.83361 0.84898 0.86084 0.86841 0.87500 0.89253 0.89543 0.89928 0.90709 0.92476 0.93111 0.93214 0.94008 0.94951 0.95239 0.96375 0.97147 0.98291 0.99108 1.00611 1.02957 1.08533 1.11187 1.12210 1.12511 1.12759 1.14009 1.15206 1.15899 1.16267 1.17502 1.18851 1.20444 1.24558 1.25758 1.27422 1.27479 1.28274 1.29583 1.30992 1.31786 1.33660 1.34404 1.35243 1.37854 1.39091 1.39604 1.40894 1.42587 1.43318 1.44008 1.45308 1.47160 1.49255 1.51264 1.51815 1.54211 1.56210 1.57789 1.59969 1.61312 1.65321 1.67927 1.72409 1.74615 1.77224 1.80220 1.84551 1.85012 1.89882 1.90425 1.90906 1.91384 1.95224 1.95445 2.02677 2.07474 2.09247 2.11430 2.14166 2.15840 2.16773 2.20177 2.22478 2.23949 2.24245 2.24371 2.25668 2.27472 2.33810 2.35408 2.39756 2.42472 2.43210 2.44312 2.48177 2.51237 2.53231 2.58047 2.60122 2.62575 2.64220 2.66043 2.68583 2.69675 2.75073 2.94244 2.94914 2.95281 2.95428 2.98325 2.98601 2.99891 3.00339 3.00741 3.01324 3.01819 3.02293 3.03254 3.03735 3.05101 3.10315 3.14730 3.15797 3.17055 3.17811 3.18200 3.18982 3.19176 3.20824 3.23039 3.24593 3.46011 3.55562 3.55972 3.56471 3.57354 3.58661 3.60558 3.61875 3.63310 3.70662 3.71743 3.72944 3.73653 3.77270 3.77845 3.78936 3.81550 3.82184 3.83825 4.80060 4.80360 4.84032 4.84444 4.85564 4.88775 4.90497 4.90794 4.98034 5.19511 5.23462 5.24248 5.24749 5.27178 5.31620 5.32692 5.36242 5.48364 5.48903 5.51381 5.52861 5.53791 5.54069 5.55621 5.57556 5.59693 5.74643 49.71510 49.72826 49.73982 49.74848 49.76220 49.78859 49.80196 49.81124 49.83930 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 -0.646572 0.311605 0.356435 0.380627 0.523733 0.316737 -0.622426 0.307903 -0.511966 0.393620 0.304840 0.486537 -0.748418 0.350476 -0.837391 0.528015 -0.663102 0.359744 -0.727035 0.339528 0.412544 -0.619603 0.309958 0.305003 -0.721515 0.328889 0.405319 0.376513 1.00000 1.2542 1.9855 0.7181 2.4558 -4.5825 -11.8924 -45.5383 -0.7624 -4.6873 0.4154 16.0886 8.7787 -24.8673 -0.7624 -4.6873 0.4154 155.7893 79.9470 31.4457 -59.7042 38.2232 -26.0225 6.5887 -14.9541 -11.8940 -24.5817 -221.1963 -305.4677 -368.9267 105.7392 -250.6609 -205.0642 -52.9852 31.6481 19.1308 -297.9146 -372.2428 -183.5588 -2.2800 -3.5754 14.3772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF136 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6571492 RMSD=7.477e-09 Dipole=0.2162388,0.6235153,-0.7056547 Quadrupole=-6.7620599,-0.8612218,7.6232817,-12.5567635,-7.8211722,-2.2741044 PG=C01 [X(H19O9)] 0 -2.1243033495 0.0772257823 2.5039164353 0 -2.3027683289 0.509822938 3.3440797965 0 -1.8264907801 0.75398718 1.8680729473 0 -1.0799737646 -0.1242045105 -0.4085024479 0 1.7205736582 -0.9726129102 -2.4402209089 0 2.3806243084 -1.258178342 2.6960277738 0 -2.2928001747 3.4266571195 -0.9866006039 0 -2.5662375261 4.2428260057 -0.5541144914 0 -0.8716803598 -1.07661728 -0.6772025325 0 -0.8723277471 -1.6109084842 0.1699777486 0 -2.7842171998 3.3796957366 -1.8136936388 0 0.1203687171 -1.0632770113 -1.10778167 0 1.4175294699 -0.9118014652 -1.5071799769 0 1.8008791291 -0.1281925202 -1.0699854775 0 -1.0552521649 1.3406130205 0.2526110674 0 -1.4977074757 2.0932266176 -0.1993047543 0 1.6627135457 -0.7997239677 2.2492370521 0 0.9116716117 -1.4171400863 2.1899235252 0 -0.811794823 -2.0737876061 1.7642034503 0 -1.1421190498 -2.9422520651 2.0209050292 0 -1.3748410161 -1.3858568294 2.2100911635 0 2.3351415541 -1.1392946152 -4.0374037296 0 1.951557448 -0.8313979245 -4.8651938701 0 3.0082954817 -1.7879706143 -4.2699283541 0 1.7061281399 1.102710929 0.3669470608 0 2.3578909655 1.8002105763 0.4966078315 0 1.8038862675 0.4698366787 1.1215057313 0 -0.0949553364 1.5315835914 0.3067563939 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:-2.1243,.0772,2.5039;-2.3028,.5098,3.3441;-1.8265,.754,1.8681;-1.08,-.1242,-.4085;1.7206,-.9726,-2.4402;2.3806,-1.2582,2.696;-2.2928,3.4267,-.9866;-2.5662,4.2428,-.5541;-.8717,-1.0766,-.6772;-.8723,-1.6109,.17;-2.7842,3.3797,-1.8137;.1204,-1.0633,-1.1078;1.4175,-.9118,-1.5072;1.8009,-.1282,-1.07;-1.0553,1.3406,.2526;-1.4977,2.0932,-.1993;1.6627,-.7997,2.2492;.9117,-1.4171,2.1899;-.8118,-2.0738,1.7642;-1.1421,-2.9423,2.0209;-1.3748,-1.3859,2.2101;2.3351,-1.1393,-4.0374;1.9516,-.8314,-4.8652;3.0083,-1.788,-4.2699;1.7061,1.1027,.3669;2.3579,1.8002,.4966;1.8039,.4698,1.1215;-.095,1.5316,.3068; 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/ CONF136 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 588.8338873604 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) -0.0234600427 0.000000 0.961699 0.000000 0.975190 1.570049 0.000000 3.100545 3.997386 2.551726 0.000000 6.350570 7.200211 5.841593 3.562407 0.000000 4.702615 5.047768 4.736469 4.785368 5.186354 0.000000 4.840536 5.221380 3.938245 3.796546 6.129744 7.573000 0.000000 5.186433 5.403762 4.311173 4.615316 7.009633 8.080589 0.963298 0.000000 3.608315 4.553627 3.277377 1.011274 3.136691 4.689257 4.732313 5.584188 0.000000 3.140782 4.076590 3.063770 1.608740 3.734126 4.133648 5.360269 6.136762 1.001590 0.000000 5.475724 5.922043 4.622444 4.142019 6.295099 8.277865 0.963213 1.542416 4.980777 5.700562 0.000000 4.402688 5.307100 3.993548 1.676804 2.084291 4.428962 5.098782 5.973201 1.081544 1.708220 5.354898 0.000000 5.441659 6.276651 4.968989 2.839881 0.982903 4.326024 5.732344 6.583989 2.440596 2.923193 6.013782 1.365683 0.000000 5.312441 6.060607 4.750604 2.955823 1.611533 3.974397 5.422372 6.200293 2.862929 3.298786 5.820781 1.923519 0.975776 0.000000 2.794171 3.435650 1.883788 1.607287 4.506392 4.952701 2.723738 3.369974 2.596393 2.958339 3.378875 3.001906 3.779535 3.473347 0.000000 3.429911 3.963693 2.485098 2.266113 4.977792 5.886962 1.740702 2.426607 3.266222 3.774664 2.432357 3.661559 4.386267 4.071052 0.983068 0.000000 3.895562 4.317249 3.838470 3.878433 4.693001 0.961872 6.631669 7.153329 3.881220 3.377540 7.331449 3.703763 3.766078 3.389289 3.994358 4.934854 0.000000 3.398362 3.921465 3.509261 3.519965 4.721246 1.561804 6.619767 7.187546 3.393628 2.701922 7.259351 3.409727 3.765612 3.616501 3.902201 4.882232 0.974056 0.000000 2.626159 3.375508 3.006112 2.931458 5.030175 3.424187 6.325756 6.953580 2.637878 1.661167 6.814123 3.184079 4.125778 4.317874 3.741967 4.657236 2.825188 1.892818 0.000000 3.211734 3.874883 3.762168 3.721193 5.654744 3.962526 7.136677 7.764289 3.291430 2.295908 7.574144 3.861749 4.808525 5.112120 4.634365 5.514691 3.536898 2.563706 0.963971 0.000000 1.669921 2.395951 2.213571 2.921600 5.601586 3.788925 5.849938 6.382972 2.947077 2.113109 6.394347 3.653490 4.673346 4.735591 3.371573 4.233711 3.093836 2.286816 0.994528 1.585029 0.000000 8.009709 8.872209 7.468491 5.085503 1.719439 6.734634 7.181446 8.069947 4.645276 5.311529 7.181504 3.673375 2.701073 3.180147 6.004077 6.314343 6.331613 6.393987 6.665968 7.214229 7.270210 0.000000 8.470066 9.342930 7.881876 5.436212 2.440039 7.585401 7.154655 8.046342 5.056686 5.825368 7.033671 4.186307 3.401163 3.862746 6.320638 6.497798 7.120362 7.155357 7.288934 7.838680 7.837857 0.962899 0.000000 8.701006 9.563492 8.216554 5.864527 2.381358 7.014214 8.128604 9.014056 5.335533 5.899437 8.141933 4.343325 3.306204 3.801625 6.837676 7.206784 6.729542 6.801693 7.147414 7.624493 7.833533 0.963320 1.544690 0.000000 4.504494 5.028527 3.854139 3.141498 3.491041 3.384281 4.819154 5.381616 3.533386 3.748461 5.486625 3.062836 2.766569 1.894433 2.773967 3.400930 2.676595 3.209993 4.287471 5.216303 4.368354 4.982023 5.583575 5.617143 0.000000 5.204616 5.612035 4.525986 4.042464 4.088971 3.767188 5.145305 5.596198 4.481529 4.709218 5.854361 3.972422 3.500636 2.546216 3.452580 3.928841 3.211641 3.912827 5.163484 6.088062 5.198109 5.403561 5.986601 6.001495 0.963386 0.000000 4.182807 4.669694 3.717222 3.318201 3.843631 2.407858 5.474462 6.011750 3.575686 3.520941 6.175222 3.186596 2.994693 2.271625 3.112539 3.909022 1.703964 2.344834 3.704709 4.596761 3.838349 5.430090 6.128262 5.967902 0.989669 1.570768 0.000000 3.325796 3.891499 2.457759 2.055113 4.136790 4.429434 3.177200 3.768179 2.893819 3.240104 3.891524 2.963205 3.398250 2.871317 0.980598 1.593504 3.506797 3.640685 3.954328 4.904086 3.711098 5.648955 6.043258 6.449469 1.852419 2.474805 2.323085 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:-3.1923,-.5867,-.5579;-4.0433,-.6714,-.118;-2.7154,.1652,-.1603;-.3271,.5178,-.9868;3.1233,.0091,-.2608;-.2338,-3.3241,1.8647;-1.5771,3.9242,.1302;-2.2833,4.3881,.5927;.2532,-.1157,-1.5203;-.238,-.9882,-1.5457;-1.2467,4.5316,-.5404;1.1763,-.2246,-.9673;2.2255,-.359,-.1035;1.925,-.1604,.8034;-1.1943,1.2277,.1653;-1.3263,2.2018,.1537;-.4597,-2.4717,1.4805;-.7097,-2.625,.5517;-1.2688,-2.2488,-1.2171;-1.4316,-2.9189,-1.8907;-2.1277,-1.7826,-1.0324;4.735,.5578,-.5011;5.0375,1.3905,-.8782;5.4913,-.0388,-.5079;.4677,-.0163,2.0052;.5834,.1931,2.9384;.1317,-.9459,1.9556;-.6997,.9906,.9781; 0.6819923 0.5016507 0.3740638 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= 1.35D-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= 565 561 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665003181705 -688.683526077332 -0.018522895627 -688.683604724745 -0.000078647412 -688.683647341603 -0.000042616859 -688.683659296076 -0.000011954473 -688.683659462022 -0.000000165946 -688.683659516422 -0.000000054399 -688.683659518086 -0.000000001664 -688.683659518212 -0.000000000127 -688.683659518250 -0.000000000038 -688.683659518 10 6.863809535143e+02 -2.794133622015e+03 8.302585816644e+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. PT2363.400S Tue Aug 1 13:00:57 2023 -19.30408 -19.27256 -19.27014 -19.26675 -19.26299 -19.26216 -19.26105 -19.25187 -19.25064 -1.21055 -1.16204 -1.16124 -1.15870 -1.15358 -1.14747 -1.14204 -1.13377 -1.13288 -0.71342 -0.70471 -0.69192 -0.68552 -0.67864 -0.67800 -0.67526 -0.67081 -0.66670 -0.66210 -0.58449 -0.56555 -0.55897 -0.54372 -0.54121 -0.52107 -0.51383 -0.50853 -0.49968 -0.47438 -0.46814 -0.46504 -0.46248 -0.46185 -0.45913 -0.44859 -0.44482 -0.12409 -0.10025 -0.09730 -0.08366 -0.06788 -0.05822 -0.04314 -0.02337 -0.02019 -0.01568 -0.01127 -0.00352 0.00211 0.01152 0.01832 0.01974 0.02460 0.03112 0.03381 0.04593 0.05451 0.05846 0.06066 0.07207 0.07278 0.07603 0.07685 0.08233 0.09444 0.10112 0.10274 0.11137 0.11743 0.12045 0.12505 0.13093 0.14010 0.14567 0.14779 0.15174 0.16197 0.16392 0.17229 0.17503 0.19243 0.20071 0.20989 0.22034 0.22578 0.23244 0.26258 0.29222 0.30077 0.32042 0.33058 0.34798 0.35364 0.36105 0.36653 0.37029 0.37088 0.38093 0.38550 0.39196 0.40366 0.40994 0.41974 0.43015 0.43785 0.45464 0.46270 0.47252 0.48200 0.49106 0.49836 0.50488 0.50894 0.51377 0.52914 0.54076 0.54566 0.55600 0.57491 0.58200 0.59700 0.60258 0.61112 0.62143 0.62486 0.63478 0.64151 0.64723 0.66503 0.67181 0.68216 0.68898 0.70285 0.71697 0.72432 0.72863 0.73582 0.74019 0.74876 0.75853 0.76307 0.76721 0.78158 0.79011 0.80718 0.81368 0.82109 0.83000 0.83540 0.84224 0.84787 0.85348 0.86700 0.86814 0.87439 0.88576 0.89345 0.90311 0.90564 0.91343 0.92115 0.93184 0.93768 0.95643 0.96565 0.96885 0.97542 0.99301 0.99599 1.00867 1.01335 1.01492 1.02124 1.03060 1.03336 1.04033 1.04347 1.04644 1.05859 1.06635 1.08183 1.08920 1.09376 1.09902 1.10574 1.11676 1.13138 1.14311 1.15795 1.16312 1.18368 1.19238 1.20021 1.20423 1.21981 1.22846 1.24047 1.24532 1.24948 1.26857 1.27743 1.30599 1.31366 1.33221 1.34594 1.35397 1.35908 1.36573 1.37980 1.38370 1.40059 1.40150 1.40529 1.42426 1.43387 1.43690 1.44837 1.46017 1.47985 1.48902 1.51808 1.53162 1.54540 1.55452 1.56983 1.58567 1.60860 1.63084 1.64034 1.64912 1.69480 1.71425 1.74645 1.78142 1.80374 1.85149 1.91019 1.94045 1.98425 2.00386 2.03278 2.05027 2.08226 2.09541 2.11243 2.12522 2.16981 2.20575 2.55728 2.56291 2.57953 2.59179 2.59903 2.60524 2.61536 2.62656 2.65498 2.68357 2.70439 2.71693 2.73992 2.77870 2.80655 2.84784 2.87370 2.88294 2.90588 2.92574 2.93271 2.98173 3.00107 3.01270 3.03676 3.05046 3.07871 3.08864 3.09284 3.11316 3.11436 3.13983 3.15408 3.16542 3.16682 3.17822 3.19220 3.20037 3.20668 3.21425 3.22024 3.23589 3.24427 3.26347 3.27560 3.28401 3.29781 3.31070 3.31731 3.32212 3.33959 3.34418 3.35669 3.36454 3.37152 3.38045 3.39602 3.40703 3.41196 3.43551 3.44162 3.44520 3.46565 3.49029 3.55935 3.56724 3.65827 3.68025 3.70981 3.72897 3.75757 3.77519 3.79079 3.82910 3.83793 3.86721 3.87463 3.87802 3.88563 3.90481 3.90936 3.92201 3.93495 3.98616 3.98884 3.99341 4.01743 4.02578 4.03857 4.07120 4.08874 4.09735 4.11491 4.12953 4.17380 4.21940 4.24148 4.25406 4.27163 4.30242 4.32351 4.33817 4.43079 4.44443 4.44913 4.51297 4.51681 4.52436 4.52957 4.58980 4.61555 4.64801 4.65688 4.69551 4.70956 4.71940 4.72860 4.74946 4.75135 4.75921 4.76147 4.87671 4.88031 4.92486 4.95221 4.95666 4.98204 4.99317 5.01414 5.01921 5.03680 5.04245 5.05849 5.08463 5.09386 5.09844 5.10301 5.10518 5.10726 5.11541 5.12058 5.12695 5.13136 5.14672 5.16236 5.18607 5.19531 5.22823 5.23304 5.23586 5.25677 5.26619 5.27427 5.28218 5.30563 5.31444 5.31963 5.32558 5.32765 5.33590 5.35901 5.36779 5.38562 5.38940 5.40303 5.42064 5.43270 5.43940 5.44881 5.45181 5.45380 5.45955 5.47021 5.47820 5.48664 5.50641 5.51349 5.53430 5.55206 5.57232 5.60411 5.61661 5.63616 5.63746 5.65066 5.67138 5.68858 5.69806 5.70779 5.73520 5.76505 5.77925 6.55445 6.69357 6.80095 6.80519 6.82245 6.83881 6.85191 6.86854 6.87318 6.88013 6.88403 6.88777 6.89447 6.90664 6.91697 6.95035 6.96782 6.99724 7.01749 14.19985 14.20081 14.21535 14.21892 14.22236 14.22721 14.23365 14.23748 14.24940 14.25136 14.25649 14.27376 14.27719 14.28668 14.29388 14.30095 14.30961 14.33606 14.34171 14.34795 14.35656 14.36154 14.36312 14.36726 14.39492 14.40259 14.41715 14.52795 14.53548 14.54966 14.55246 14.56144 14.57385 14.57704 14.59148 14.67639 14.80118 14.89185 14.89680 14.90430 14.92160 14.94850 14.95872 14.96140 14.96654 49.83456 49.84163 49.86126 49.87441 49.89009 49.90352 49.92672 49.94010 49.95135 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 -0.607189 0.250737 0.366709 0.484635 0.473407 0.252368 -0.505036 0.252604 -0.682634 0.438794 0.246307 0.600560 -0.746486 0.334587 -0.865960 0.502188 -0.593515 0.342080 -0.701000 0.288044 0.440251 -0.500730 0.250878 0.250455 -0.682059 0.284521 0.430441 0.395042 1.00000 1.2442 1.9051 0.6176 2.3578 -5.2818 -12.6308 -45.1587 -0.6734 -4.4107 0.5455 15.7419 8.3930 -24.1349 -0.6734 -4.4107 0.5455 150.7252 77.1260 30.4282 -57.7060 36.3795 -25.4659 6.0596 -14.8082 -11.5084 -24.0785 -256.7097 -330.6259 -367.1204 102.2910 -239.6540 -197.2373 -50.6941 31.3716 18.6322 -301.8076 -371.3837 -183.1289 -0.9977 -4.5575 14.7558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF136 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6836595 RMSD=1.116e-09 Dipole=0.1974869,0.5767919,-0.6991353 Quadrupole=-6.5277421,-0.8380254,7.3657675,-12.0983231,-7.7439597,-2.2342979 PG=C01 [X(H19O9)] 0 -2.1243033495 0.0772257823 2.5039164353 0 -2.3027683289 0.509822938 3.3440797965 0 -1.8264907801 0.75398718 1.8680729473 0 -1.0799737646 -0.1242045105 -0.4085024479 0 1.7205736582 -0.9726129102 -2.4402209089 0 2.3806243084 -1.258178342 2.6960277738 0 -2.2928001747 3.4266571195 -0.9866006039 0 -2.5662375261 4.2428260057 -0.5541144914 0 -0.8716803598 -1.07661728 -0.6772025325 0 -0.8723277471 -1.6109084842 0.1699777486 0 -2.7842171998 3.3796957366 -1.8136936388 0 0.1203687171 -1.0632770113 -1.10778167 0 1.4175294699 -0.9118014652 -1.5071799769 0 1.8008791291 -0.1281925202 -1.0699854775 0 -1.0552521649 1.3406130205 0.2526110674 0 -1.4977074757 2.0932266176 -0.1993047543 0 1.6627135457 -0.7997239677 2.2492370521 0 0.9116716117 -1.4171400863 2.1899235252 0 -0.811794823 -2.0737876061 1.7642034503 0 -1.1421190498 -2.9422520651 2.0209050292 0 -1.3748410161 -1.3858568294 2.2100911635 0 2.3351415541 -1.1392946152 -4.0374037296 0 1.951557448 -0.8313979245 -4.8651938701 0 3.0082954817 -1.7879706143 -4.2699283541 0 1.7061281399 1.102710929 0.3669470608 0 2.3578909655 1.8002105763 0.4966078315 0 1.8038862675 0.4698366787 1.1215057313 0 -0.0949553364 1.5315835914 0.3067563939