Gaussian 16 GINC-CIBELES03 LAMSABHI Optimization basicity/ CONF133 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0094,-1.5174,.8289;-2.5757,-2.2424,1.1139;-2.1959,-1.3891,-.1323;.6721,1.1974,1.3157;1.2942,-.5757,-2.9536;-.2555,-1.9057,.6808;3.3648,.4732,-.7817;2.9733,.4263,.1098;-.0926,1.8345,1.0894;-.9556,1.4486,1.5166;3.9999,-.2507,-.8032;-.2137,1.8099,.0613;1.1289,-.4096,-2.0202;1.989,-.1037,-1.6446;1.7963,.1713,1.5237;2.0667,.0614,2.4423;.703,-2.0128,.5149;.8128,-1.7527,-.4111;-2.1672,.8285,2.0939;-2.196,-.0603,1.6614;-2.9308,1.3039,1.7481;-2.2931,-1.143,-1.8202;-1.3607,-1.1535,-2.0689;-2.5528,-.2234,-1.9401;-.3958,1.7192,-1.4118;.0209,2.4846,-1.8241;.1389,.941,-1.7075;1.4029,-.6985,1.2335; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228865/Gau-21266.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228865/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF133 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.963 0.9875 1.8025 1.6885 1.7085 1.0207 1.5362 0.9624 0.9786 0.9748 0.9633 1.7234 1.8573 1.0374 1.0355 1.4785 1.4871 0.9871 1.7035 0.9638 0.9978 0.9681 1.6534 0.9889 0.9637 0.965 0.963 0.964 0.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 6 8 8 11 7 4 4 10 5 5 14 4 4 4 8 8 16 6 6 18 10 10 20 3 3 23 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 15 10 12 12 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 105.9551 115.7424 116.0218 97.5706 110.2934 109.511 104.4223 96.9641 105.2812 163.2023 107.4477 107.0335 107.6206 105.8335 114.5023 101.0023 105.6023 114.2439 104.7323 124.2874 98.5168 106.7639 104.1126 104.7116 98.8681 103.2997 107.5917 105.2736 101.4244 106.0136 103.8179 108.8045 106.1309 105.2569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 1 9 9 7 1 13 15 1 9 1 9 9 7 1 13 15 3 4 6 10 12 14 20 27 28 3 4 6 10 12 14 20 27 28 22 15 17 19 25 13 19 25 17 22 15 17 19 25 13 19 25 17 7 1 4 6 1 4 4 1 10 7 1 4 6 1 4 4 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8972 175.1235 176.9605 177.9762 171.9128 171.2282 176.9474 176.3995 178.3783 175.2796 186.2253 180.4056 180.7631 181.3297 178.6933 173.676 170.8193 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 10 12 12 12 11 14 7 7 7 4 4 12 12 4 4 10 10 5 5 14 14 4 4 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 8 8 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 17 17 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 8 16 28 8 16 28 15 15 4 16 28 20 21 20 21 26 27 26 27 12 26 12 26 6 18 6 18 6 18 122.8723 -135.5807 11.3762 112.9232 -102.2299 -0.6829 168.2196 -80.3497 -69.6075 41.8233 35.0037 146.4345 -128.9637 123.7593 -10.2934 -117.5704 101.861 -5.416 -172.0484 67.8256 -65.6422 174.2318 152.1714 -66.8334 49.6354 38.2311 179.2262 -64.3049 -109.4626 -1.6703 -64.5478 160.5094 43.4387 -57.7771 -168.5068 56.2641 -54.4656 -100.9733 11.9113 144.4476 -102.6678 -169.5559 -55.6197 -56.3392 57.597 -30.6804 75.4587 -137.6919 -31.5528 91.8832 -161.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 625.6843729321 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= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00177 0.00204 0.00285 0.00374 0.00421 0.00506 0.00526 0.00723 0.00920 0.01127 0.01356 0.01599 0.01840 0.01959 0.02304 0.02452 0.02849 0.02906 0.03314 0.03612 0.04012 0.04096 0.04217 0.04397 0.04861 0.05111 0.05273 0.05380 0.05539 0.05924 0.06033 0.06159 0.06293 0.06436 0.06599 0.06717 0.07082 0.07464 0.07836 0.08075 0.08189 0.08632 0.08891 0.09154 0.09272 0.09985 0.10041 0.11052 0.11281 0.11472 0.12202 0.12472 0.13976 0.15741 0.18086 0.23167 0.33176 0.39211 0.40961 0.42242 0.46408 0.48095 0.49227 0.50176 0.50791 0.51805 0.52097 0.53433 0.54637 0.54692 0.54732 0.54853 0.54928 0.55246 0.56848 0.60716 1.26859 -1.61746053e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.82425 1.86585 3.49245 3.26718 3.30114 1.92516 2.94664 1.82527 1.84951 1.85001 1.82437 3.27822 3.45785 1.94429 1.93203 2.87987 2.93129 1.87161 3.47886 1.82478 1.87948 1.84137 3.21663 1.86775 1.82525 1.84026 1.82525 1.82587 1.85390 1.85874 2.10503 2.07392 1.60034 1.83442 1.90550 1.83716 1.72156 1.92720 2.83362 1.87920 1.88471 1.89568 1.84673 2.06826 1.60577 1.76724 2.02364 1.84166 2.19098 1.71626 1.87665 1.82106 1.84207 1.72633 1.84225 1.94523 1.84786 1.79279 1.91397 1.82185 1.92880 1.85592 1.84601 2.91584 3.10628 3.01561 3.09445 3.11272 3.00097 2.97594 2.95623 3.05252 3.14275 3.07369 3.30541 3.08972 3.14385 3.11745 3.12412 2.97510 2.91906 2.07170 -2.44732 0.16945 1.93362 -1.66980 0.09438 3.09717 -1.14348 -1.08627 0.95628 0.58852 2.63106 -2.44712 1.93905 -0.33235 -2.22937 1.56069 -0.33633 -2.76497 1.42492 -0.85333 -2.94662 2.56925 -1.27856 0.79892 0.54517 2.98055 -1.22516 -2.22815 -0.23791 -0.97450 2.97595 0.90611 -0.96599 -2.97090 1.06089 -0.94402 -1.64844 0.34878 2.61083 -1.67513 -3.03575 -1.02233 -1.12438 0.88903 -0.64404 1.20926 -2.42399 -0.57069 1.55617 -2.87371 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 0.00004 0.00071 -0.00037 0.00005 0.00003 -0.00006 0.00002 -0.00002 0.00003 0.00001 -0.00019 -0.00015 -0.00005 0.00005 0.00026 -0.00011 0.00003 -0.00018 0.00002 0.00002 -0.00003 0.00007 0.00007 0.00002 0.00011 0.00002 0.00001 0.00002 -0.00010 0.00003 -0.00011 0.00010 0.00015 -0.00000 0.00004 -0.00014 0.00032 0.00008 0.00016 -0.00002 -0.00030 0.00000 -0.00021 0.00020 0.00016 -0.00043 0.00004 0.00032 -0.00004 -0.00002 -0.00002 -0.00004 -0.00016 0.00006 0.00036 -0.00005 -0.00022 -0.00036 -0.00017 -0.00009 0.00041 0.00010 0.00008 0.00020 0.00004 -0.00015 0.00006 -0.00003 0.00011 -0.00039 -0.00001 0.00049 -0.00011 0.00046 0.00023 -0.00006 -0.00019 0.00009 -0.00052 0.00013 -0.00000 -0.00024 0.00014 -0.00011 -0.00001 -0.00026 -0.00015 0.00031 -0.00022 0.00025 -0.00004 0.00043 0.00034 0.00076 0.00052 0.00094 0.00059 0.00101 0.00034 0.00052 0.00043 0.00061 -0.00031 -0.00013 -0.00032 -0.00007 0.00011 -0.00007 -0.00193 -0.00162 0.00161 0.00178 0.00167 0.00035 0.00025 0.00021 0.00011 -0.00046 -0.00015 -0.00051 -0.00020 -0.00003 -0.00003 0.00005 0.00004 0.00027 0.00020 0.00009 0.00002 -0.00027 -0.00035 -0.00001 0.00003 0.00011 -0.00031 -0.00024 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00017 -0.00030 -0.00001 -0.00003 0.00008 0.00004 -0.00001 0.00011 0.00000 0.00002 0.00002 -0.00018 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00012 -0.00002 -0.00004 -0.00011 -0.00002 0.00008 0.00017 0.00007 -0.00005 -0.00007 -0.00005 -0.00002 -0.00009 0.00018 0.00016 -0.00009 0.00000 -0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00008 0.00002 0.00007 0.00001 0.00009 -0.00017 0.00006 -0.00007 0.00032 -0.00001 0.00004 -0.00011 0.00007 0.00011 -0.00011 -0.00023 0.00008 -0.00003 0.00002 -0.00010 -0.00012 0.00023 0.00017 -0.00005 0.00003 0.00005 -0.00022 -0.00015 0.00005 0.00010 0.00010 0.00015 0.00018 0.00024 -0.00019 -0.00007 -0.00014 -0.00002 -0.00019 -0.00007 -0.00004 -0.00011 -0.00006 -0.00013 -0.00018 -0.00025 -0.00018 -0.00014 -0.00013 -0.00010 -0.00012 -0.00008 -0.00017 0.00004 0.00009 -0.00000 -0.00032 -0.00011 -0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00010 -0.00013 -0.00018 -0.00003 -0.00003 0.00012 0.00007 0.00008 0.00011 0.00013 -0.00016 -0.00017 -0.00031 -0.00032 -0.00024 -0.00025 0.00003 0.00007 0.00082 -0.00068 -0.00019 0.00003 -0.00004 0.00003 -0.00003 0.00004 0.00001 -0.00002 -0.00045 -0.00007 0.00002 0.00034 -0.00006 0.00003 -0.00007 0.00002 0.00004 -0.00001 -0.00011 0.00011 0.00001 0.00008 0.00003 0.00001 0.00002 -0.00009 0.00004 0.00001 0.00008 0.00011 -0.00011 0.00002 -0.00007 0.00049 0.00015 0.00011 -0.00010 -0.00035 -0.00002 -0.00031 0.00038 0.00032 -0.00052 0.00004 0.00028 -0.00003 -0.00005 -0.00004 -0.00008 -0.00008 0.00008 0.00044 -0.00004 -0.00013 -0.00052 -0.00011 -0.00016 0.00073 0.00009 0.00012 0.00010 0.00011 -0.00004 -0.00005 -0.00026 0.00019 -0.00042 0.00001 0.00038 -0.00023 0.00069 0.00040 -0.00010 -0.00016 0.00014 -0.00074 -0.00002 0.00004 -0.00015 0.00024 0.00005 0.00017 -0.00002 -0.00035 0.00024 -0.00036 0.00023 -0.00023 0.00035 0.00030 0.00065 0.00046 0.00081 0.00041 0.00076 0.00016 0.00038 0.00030 0.00052 -0.00043 -0.00021 -0.00048 -0.00002 0.00020 -0.00008 -0.00225 -0.00173 0.00157 0.00173 0.00167 0.00038 0.00025 0.00011 -0.00002 -0.00065 -0.00018 -0.00054 -0.00008 0.00004 0.00005 0.00016 0.00017 0.00011 0.00003 -0.00022 -0.00030 -0.00051 -0.00060 1.82428 1.86592 3.49327 3.26650 3.30095 1.92519 2.94660 1.82529 1.84948 1.85005 1.82438 3.27820 3.45740 1.94422 1.93205 2.88021 2.93123 1.87164 3.47879 1.82480 1.87952 1.84136 3.21652 1.86785 1.82526 1.84034 1.82528 1.82588 1.85392 1.85864 2.10506 2.07393 1.60042 1.83453 1.90539 1.83718 1.72150 1.92769 2.83377 1.87931 1.88462 1.89533 1.84671 2.06796 1.60614 1.76756 2.02312 1.84170 2.19126 1.71623 1.87659 1.82101 1.84198 1.72624 1.84233 1.94566 1.84782 1.79266 1.91344 1.82174 1.92864 1.85665 1.84610 2.91597 3.10637 3.01572 3.09441 3.11267 3.00071 2.97613 2.95581 3.05252 3.14314 3.07347 3.30610 3.09012 3.14375 3.11729 3.12426 2.97436 2.91904 2.07174 -2.44747 0.16969 1.93367 -1.66963 0.09435 3.09682 -1.14324 -1.08663 0.95651 0.58829 2.63142 -2.44682 1.93970 -0.33189 -2.22856 1.56110 -0.33557 -2.76481 1.42530 -0.85303 -2.94611 2.56882 -1.27876 0.79843 0.54515 2.98075 -1.22524 -2.23040 -0.23964 -0.97293 2.97768 0.90778 -0.96562 -2.97066 1.06100 -0.94404 -1.64909 0.34860 2.61029 -1.67521 -3.03571 -1.02228 -1.12422 0.88920 -0.64392 1.20929 -2.42421 -0.57099 1.55566 -2.87431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.001233 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.992250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9654 0.9874 1.8481 1.7289 1.7469 1.0188 1.5593 0.9659 0.9787 0.979 0.9654 1.7348 1.8298 1.0289 1.0224 1.524 1.5512 0.9904 1.8409 0.9656 0.9946 0.9744 1.7022 0.9884 0.9659 0.9738 0.9659 0.9662 0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 6 8 8 11 7 4 4 10 5 5 14 4 4 4 8 8 16 6 6 18 10 10 20 3 3 23 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 15 10 12 12 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 106.4978 120.6091 118.8268 91.6928 105.1046 109.177 105.2613 98.6383 110.4203 162.3545 107.6701 107.9862 108.6145 105.8097 118.5028 92.0036 101.2554 115.9462 105.5191 125.5342 98.3344 107.524 104.3388 105.5426 98.9112 105.5531 111.4532 105.8744 102.7193 109.6622 104.3844 110.512 106.3365 105.7684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 1 9 9 7 1 13 15 1 9 1 9 9 7 1 13 3 4 6 10 12 14 20 27 28 3 4 6 10 12 14 20 27 22 15 17 19 25 13 19 25 17 22 15 17 19 25 13 19 25 7 1 4 6 1 4 4 1 10 7 1 4 6 1 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9765 172.7819 177.299 178.3459 171.9429 170.5088 169.3797 174.8963 180.0665 176.1096 189.386 177.028 180.1296 178.6166 178.9991 170.4608 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 10 12 12 12 11 14 7 7 7 4 4 12 12 4 4 10 10 5 5 14 14 4 4 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 8 8 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 17 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 8 16 28 8 16 28 15 15 4 16 28 20 21 20 21 26 27 26 27 12 26 12 26 6 18 6 18 6 118.6994 -140.221 9.709 110.7885 -95.6723 5.4073 177.4545 -65.5164 -62.2385 54.7906 33.7198 150.7489 -140.2097 111.0995 -19.0425 -127.7333 89.4207 -19.2701 -158.4214 81.6418 -48.8922 -168.8291 147.2073 -73.256 45.7745 31.2361 170.7728 -70.1967 -127.6638 -13.6311 -55.8345 170.5093 51.916 -55.3472 -170.2202 60.7846 -54.0884 -94.4489 19.9837 149.5895 -95.9779 -173.9354 -58.5752 -64.4224 50.9378 -36.9005 69.2857 -138.8845 -32.6983 89.1621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269595065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-2.0094,-1.5174,.8289;-2.5757,-2.2424,1.1139;-2.1959,-1.3891,-.1323;.6721,1.1974,1.3157;1.2942,-.5757,-2.9536;-.2555,-1.9057,.6808;3.3648,.4732,-.7817;2.9733,.4263,.1098;-.0926,1.8345,1.0894;-.9556,1.4486,1.5166;3.9999,-.2507,-.8032;-.2137,1.8099,.0613;1.1289,-.4096,-2.0202;1.989,-.1037,-1.6446;1.7963,.1713,1.5237;2.0667,.0614,2.4423;.703,-2.0128,.5149;.8128,-1.7527,-.4111;-2.1672,.8285,2.0939;-2.196,-.0603,1.6614;-2.9308,1.3039,1.7481;-2.2931,-1.143,-1.8202;-1.3607,-1.1535,-2.0689;-2.5528,-.2234,-1.9401;-.3958,1.7192,-1.4118;.0208,2.4846,-1.8241;.1389,.941,-1.7075;1.4029,-.6985,1.2335; 0.000000 0.963041 0.000000 0.987484 1.557367 0.000000 3.846770 4.735057 4.124511 0.000000 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4.783435 4.851760 4.781898 4.302767 3.899284 3.737703 0.964021 0.000000 4.134280 5.046090 3.655348 3.080516 2.277670 3.736718 3.388551 3.406102 2.945233 3.442410 4.140692 2.001973 1.703489 2.125589 3.712172 4.659493 3.739260 3.064457 4.447618 4.219420 4.636311 3.204741 2.601246 2.941965 0.989375 1.552471 0.000000 3.532405 4.269275 3.910641 2.033511 4.190260 2.124434 3.046745 2.234730 2.944961 3.201950 3.330641 3.206098 3.277942 2.996784 0.997757 1.574543 1.653396 2.040685 3.977114 3.679983 4.801560 4.814857 4.330185 5.093586 4.009713 4.624994 3.596492 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 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3.88647 3.90593 3.91649 3.92646 3.93247 3.94715 3.95458 3.96819 4.95535 4.97963 5.00090 5.00699 5.02840 5.03910 5.04558 5.05960 5.17528 5.36462 5.38450 5.39632 5.40724 5.43233 5.45990 5.47319 5.49525 5.60725 5.64990 5.65825 5.66124 5.66797 5.67619 5.68936 5.72418 5.77960 5.80152 49.85946 49.87338 49.88871 49.90576 49.91398 49.93109 49.93976 49.95174 49.96922 1-A. -0.0435 1.8444 1.5918 2.4367 -35.0095 -49.0528 -50.0127 4.4954 -4.9711 7.3132 9.6822 -4.3611 -5.3211 4.4954 -4.9711 7.3132 -30.5256 8.0257 39.2516 45.8083 11.7614 -28.1488 -9.0997 -1.0409 -5.1349 16.1316 -1081.6801 -782.3422 -562.2973 68.9621 -120.7812 35.7717 70.5449 54.3558 32.9145 -364.7078 -213.4537 -211.6113 -7.9744 -32.6124 -1.1630 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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3.365133 3.192206 4.524579 0.000000 5.385906 6.273617 5.333585 2.625534 3.666178 3.999703 0.978983 0.000000 3.997444 4.920527 4.038758 1.018751 4.952681 3.870149 4.000437 3.413925 0.000000 3.321903 4.179411 3.478236 1.653103 5.348597 3.608966 4.812982 4.184922 1.028874 0.000000 6.447978 7.279537 6.281641 4.145928 3.517116 4.896530 0.965414 1.545311 4.872645 5.644240 0.000000 4.083467 5.027451 3.874296 1.651170 4.235888 3.953424 3.708629 3.354517 1.022384 1.665949 4.639248 0.000000 4.299673 5.085642 3.737299 3.742062 0.965890 3.307010 2.718770 2.989084 4.023585 4.416628 3.220117 3.369563 0.000000 4.826049 5.665223 4.412551 3.450494 1.560489 3.609835 1.734759 2.116117 3.885663 4.462573 2.260547 3.329831 0.990415 0.000000 4.297854 5.150374 4.546980 1.559293 4.599628 3.093620 2.778632 1.829818 2.576245 3.053923 3.266177 3.015218 3.715305 3.209360 0.000000 4.768357 5.542708 5.174870 2.163656 5.515372 3.600514 3.494883 2.516846 3.142875 3.516834 3.835944 3.773699 4.649844 4.121258 0.965631 0.000000 2.813329 3.448222 2.957287 3.345684 3.611157 0.978720 3.802898 3.312398 4.015679 3.996301 4.051521 4.058993 2.924860 3.033910 2.679996 3.220952 0.000000 3.096940 3.801035 2.921621 3.392958 2.639922 1.542640 3.320674 3.053393 3.959169 4.068534 3.626384 3.759577 1.980542 2.217111 2.917503 3.659517 0.974413 0.000000 2.708576 3.324897 3.101176 2.986712 6.196267 3.675400 6.105380 5.442823 2.551344 1.523961 6.871201 3.056037 5.305252 5.539626 4.083899 4.391503 4.361444 4.611866 0.000000 1.728917 2.351709 2.203113 3.203187 5.723642 2.916148 5.993659 5.367325 2.963144 2.026591 6.695454 3.300265 4.876095 5.224489 4.052329 4.430108 3.721049 3.996514 0.988369 0.000000 3.167313 3.670071 3.386083 3.702528 6.590478 4.399394 6.745406 6.160738 3.061529 2.081370 7.560591 3.386167 5.751559 6.074603 4.936743 5.297755 5.130662 5.276829 0.965881 1.559502 0.000000 2.718202 3.231810 1.746890 4.547693 3.253898 3.140134 5.365935 5.295965 4.390541 4.132164 5.974203 3.816243 2.894609 3.790955 5.090348 5.914939 3.602527 3.063335 4.216864 3.543953 4.318359 0.000000 3.014720 3.682425 2.179234 4.060821 2.345150 2.856431 4.438107 4.435430 4.042951 3.996434 5.024179 3.412584 1.921774 2.826567 4.451708 5.330706 3.070099 2.354553 4.392918 3.786516 4.645192 0.973823 0.000000 3.184320 3.746082 2.262744 4.533588 3.632565 3.812638 5.571846 5.523384 4.169908 3.917250 6.285113 3.497909 3.246114 4.081064 5.340381 6.183095 4.285179 3.736095 4.058733 3.564052 3.984484 0.965881 1.532513 0.000000 4.621978 5.517350 4.084329 3.042080 3.430358 4.504307 3.787710 3.824846 2.573300 3.050579 4.705562 1.551174 2.802478 2.983142 4.091396 4.978926 4.550731 3.940676 4.178422 4.224462 4.298160 3.332469 2.873014 2.858006 0.000000 5.572307 6.476792 5.045901 3.512023 3.778782 5.343721 3.777868 3.960201 3.057806 3.711672 4.698068 2.095244 3.278782 3.267985 4.512352 5.373921 5.282441 4.638604 4.959272 5.105222 5.056880 4.212883 3.699478 3.712692 0.966210 0.000000 4.425761 5.309009 3.827825 3.170187 2.453375 4.030128 3.236210 3.388695 2.995230 3.466728 4.076516 2.055399 1.840935 2.120721 3.875568 4.824393 3.953028 3.214255 4.535694 4.388000 4.777880 2.919934 2.238771 2.692090 0.981043 1.552799 0.000000 3.607479 4.410050 3.871077 2.061665 4.186340 2.179003 3.024285 2.205676 2.983265 3.229572 3.411110 3.293407 3.324854 3.000190 0.994579 1.581135 1.702165 2.088227 4.001022 3.730808 4.870491 4.508560 3.893714 4.912079 4.199753 4.769318 3.825703 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:-2.4691,.5114,-1.1728;-3.2281,.8364,-1.6728;-2.1861,1.2495,-.5812;.3352,-1.8475,.2828;1.8982,2.5764,.1246;-.7962,.4225,-1.9532;3.2866,-.2862,-.1365;2.6721,-.9506,-.5098;-.1842,-1.7968,1.1578;-1.1833,-1.7216,.9239;3.9383,-.1248,-.8302;.1018,-.9451,1.6458;1.461,1.7159,.0885;2.1857,1.0493,-.0177;1.1474,-1.8075,-1.0476;1.1139,-2.6075,-1.5873;.1558,.41,-2.1799;.5663,1.0103,-1.5314;-2.6373,-1.6306,.4765;-2.6806,-.8487,-.1265;-3.2226,-1.4258,1.2171;-1.3341,2.3797,.4427;-.4011,2.146,.2902;-1.4884,2.1582,1.3701;.5119,.3711,2.3567;1.2233,.2067,2.9895;.8988,.9493,1.665;.7478,-1.0694,-1.5813; 0.8388607 0.6232085 0.5750499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.71178233e-02 7.25628218e-01 6.26267825e-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 0.001344784 0.000100510 0.001068594 -0.001378069 -0.002015455 0.001217998 -0.000327346 -0.000231427 -0.000811314 -0.000623205 0.000588464 -0.000411985 0.000144413 -0.000793265 -0.002881715 -0.002840792 -0.000057938 0.000949544 0.000570680 0.001310126 -0.001561248 -0.001944515 0.000187487 0.003706728 -0.000291420 0.000856427 0.000203887 0.002392911 0.000941476 -0.000996343 0.002485537 -0.001359653 -0.000567887 0.000311510 0.000221380 0.002475906 -0.003052887 -0.002087255 0.002958578 0.000955903 0.000128354 -0.000118179 0.001827332 0.000002477 -0.000864892 0.000947236 0.000227480 0.001906214 0.001542555 -0.001681212 0.000919738 0.000747991 0.001614884 -0.004475567 -0.000751742 0.000279165 0.002268039 0.000077441 -0.001738291 -0.000708394 -0.002723910 0.001479655 0.000057917 -0.000234201 -0.001774422 -0.000009934 0.003355553 -0.000297369 -0.000973683 -0.001679329 0.003562212 -0.000702755 -0.001973575 -0.000093431 -0.001165742 0.000378024 0.002252027 -0.001182771 0.000542220 -0.001680759 -0.000747191 0.000196901 0.000058352 0.000446455 0.004475567 0.001553432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.770321895447 -688.770322725356 -0.000000829908 -688.770322727728 -0.000000002372 -688.770322734109 -0.000000006381 -688.770322734405 -0.000000000296 -688.770322734387 0.000000000018 -688.770322734 6 6.863453057605e+02 -2.872658321129e+03 8.676625411176e+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) PT17675.200S Tue Aug 1 12:31:23 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 -0.773495 0.346798 0.448179 0.499157 0.340906 0.382615 -0.704963 0.387051 -0.693760 0.513291 0.320110 0.499364 -0.784010 0.450395 -0.755756 0.351769 -0.663366 0.317595 -0.739467 0.444955 0.330830 -0.609735 0.333273 0.307943 -0.748670 0.342624 0.446202 0.410163 1.00000 -19.17715 -19.14288 -19.14227 -19.13835 -19.13730 -19.13491 -19.13396 -19.13109 -19.12425 -1.08200 -1.03661 -1.03331 -1.03314 -1.02273 -1.02127 -1.01401 -1.01272 -1.00425 -0.57741 -0.57686 -0.55771 -0.55113 -0.54984 -0.54640 -0.54244 -0.53717 -0.53433 -0.52337 -0.44587 -0.44137 -0.42535 -0.41842 -0.41163 -0.40441 -0.40118 -0.39684 -0.38250 -0.34555 -0.34186 -0.33912 -0.33666 -0.33298 -0.33191 -0.32924 -0.32560 -0.00205 0.03210 0.04046 0.04903 0.06802 0.07553 0.07694 0.09501 0.10483 0.11935 0.12248 0.12987 0.13390 0.13915 0.14588 0.14652 0.15170 0.16667 0.16932 0.17501 0.17776 0.18620 0.18906 0.19040 0.19699 0.20663 0.21805 0.22521 0.22791 0.23075 0.23855 0.24360 0.24880 0.25539 0.26142 0.26649 0.27104 0.27839 0.28257 0.28616 0.29210 0.29501 0.30503 0.30648 0.31850 0.34003 0.36003 0.36678 0.39406 0.40804 0.41978 0.45009 0.46184 0.46603 0.48711 0.50245 0.50620 0.52575 0.53187 0.53744 0.54345 0.55744 0.55838 0.57049 0.58305 0.59093 0.60414 0.61602 0.62125 0.63254 0.64258 0.65663 0.67253 0.70702 0.91154 0.92248 0.94087 0.95095 0.95922 0.97426 0.97728 0.99810 1.00155 1.01963 1.03408 1.03532 1.03998 1.04744 1.05737 1.06379 1.07098 1.07495 1.08106 1.09146 1.10075 1.10550 1.11392 1.11985 1.12530 1.14182 1.14890 1.20179 1.20525 1.22462 1.26355 1.28149 1.28851 1.29539 1.30788 1.31382 1.32812 1.34275 1.35217 1.35523 1.37176 1.37782 1.38291 1.40931 1.41365 1.43725 1.45007 1.46308 1.47974 1.50035 1.52806 1.53468 1.54528 1.57864 1.59535 1.60037 1.60257 1.61083 1.64070 1.64292 1.65740 1.66269 1.68065 1.70533 1.71602 1.74041 1.75662 1.75842 1.79717 1.80118 1.82589 1.87029 1.88892 2.00428 2.01439 2.02401 2.03056 2.03682 2.04526 2.05540 2.17979 2.19798 2.24647 2.26797 2.28786 2.30009 2.31531 2.32230 2.36332 2.38024 2.40394 2.42557 2.46220 2.55815 2.58112 2.58161 2.59589 2.60963 2.62909 2.64943 2.68840 2.70395 2.70661 2.72095 2.74361 2.76165 2.78712 2.79440 2.81569 2.82646 2.83661 2.86283 3.05847 3.07418 3.08417 3.09750 3.10003 3.11262 3.11997 3.13410 3.14364 3.14944 3.15221 3.16464 3.17772 3.18225 3.18655 3.20548 3.27700 3.28132 3.28717 3.29277 3.29540 3.31689 3.32564 3.33884 3.34631 3.35586 3.53392 3.66556 3.67938 3.68300 3.70900 3.71057 3.72811 3.74205 3.77537 3.85935 3.86346 3.89641 3.90586 3.91464 3.92265 3.93380 3.94179 3.94300 3.98170 4.96063 4.98459 5.00173 5.01501 5.02838 5.03243 5.04784 5.05677 5.14232 5.36405 5.38184 5.39081 5.39303 5.43854 5.45251 5.45829 5.49289 5.63239 5.64465 5.65134 5.65392 5.65968 5.67157 5.72306 5.74336 5.75215 5.78076 49.85304 49.86966 49.88899 49.90530 49.91167 49.92401 49.92925 49.94382 49.96355 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 -0.755151 0.354364 0.425003 0.487883 0.341803 0.362982 -0.714648 0.386582 -0.646394 0.508357 0.328877 0.492733 -0.764944 0.442925 -0.742924 0.360280 -0.665589 0.324694 -0.732454 0.428195 0.331096 -0.675766 0.386234 0.313354 -0.697135 0.333834 0.386934 0.398875 1.00000 3.41717907e-01 2.11001345e-01 7.34222488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8686 0.5363 1.8662 2.1271 -29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051 14.4364 -7.7389 -6.6975 2.1276 -4.2308 6.1051 -24.4903 -8.2854 40.2076 37.2900 26.2610 -19.7618 -0.8549 -10.3394 -13.3802 19.5846 -872.8149 -770.3379 -625.2169 12.6366 -100.5315 32.7911 62.6262 53.3471 29.9049 -320.6149 -196.2274 -204.7687 -25.1505 -23.4805 -16.4120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7703227 4.339E-9 2.028E-5 10.1347343,-9.6899696,-0.4447646,-1.2092207,-3.803203,-2.2843378 C01 [X(H19O9)] 0.0477246 0.5780468 -0.6032906 0.000005632 0.000024399 0.000053680 -0.000014441 -0.000015658 -0.000017443 -0.000015788 0.000005485 -0.000060703 0.000004177 -0.000001127 0.000013955 0.000010966 -0.000002344 -0.000016081 -0.000002965 0.000007555 0.000006026 -0.000001261 0.000013910 -0.000002308 -0.000005944 -0.000032924 0.000035047 0.000012053 0.000011503 -0.000001649 -0.000013719 -0.000012075 0.000001298 0.000021005 0.000006352 0.000015612 -0.000008675 0.000007391 -0.000004683 -0.000002849 0.000008059 0.000037667 0.000006071 -0.000011179 -0.000006996 0.000018949 0.000054134 -0.000031630 -0.000013895 0.000000812 0.000021970 0.000022934 0.000001824 0.000010430 -0.000009382 0.000002415 -0.000005033 -0.000005670 0.000044325 0.000011830 0.000007629 -0.000042422 -0.000038563 -0.000025124 -0.000001214 -0.000011807 -0.000023559 -0.000037842 0.000004084 0.000046198 0.000002225 -0.000008921 -0.000002537 0.000014241 0.000002741 0.000011538 -0.000011718 0.000010348 0.000006140 0.000012990 0.000003285 -0.000004282 -0.000010549 -0.000025968 -0.000023202 -0.000038569 0.000003812 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:-2.0525,-1.6522,.8946;-2.6808,-2.3575,1.094;-2.1386,-1.4647,-.071;.6542,1.1871,1.2942;1.1234,-.8837,-2.8927;-.2499,-2.0198,.7183;3.1498,.5141,-.8605;2.8466,.4264,.0661;-.1002,1.8319,1.0642;-.9724,1.4407,1.4445;3.9233,-.0594,-.9302;-.1788,1.8753,.0457;.9289,-.5587,-2.0042;1.7859,-.2103,-1.6507;1.7948,.1522,1.5381;2.1106,.0781,2.4476;.7021,-2.0614,.4949;.7489,-1.7377,-.423;-2.2055,.7888,2.0585;-2.2463,-.1192,1.6702;-3.0163,1.2326,1.7783;-1.9182,-1.0119,-1.7437;-.9548,-.8841,-1.8061;-2.2872,-.132,-1.8936;-.3168,1.9003,-1.4991;.1904,2.6331,-1.8725;.1144,1.0828,-1.8279;1.4136,-.7296,1.2807; Gaussian 16 GINC-CIBELES03 LAMSABHI Optimization basicity/ CONF133 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0525,-1.6522,.8946;-2.6808,-2.3575,1.094;-2.1386,-1.4647,-.071;.6542,1.1871,1.2942;1.1234,-.8837,-2.8927;-.2499,-2.0198,.7183;3.1498,.5141,-.8605;2.8466,.4264,.0661;-.1002,1.8319,1.0642;-.9724,1.4407,1.4445;3.9233,-.0594,-.9302;-.1788,1.8753,.0457;.9289,-.5587,-2.0042;1.7859,-.2103,-1.6507;1.7948,.1522,1.5381;2.1106,.0781,2.4476;.7021,-2.0614,.4949;.7489,-1.7377,-.423;-2.2055,.7888,2.0585;-2.2463,-.1192,1.6702;-3.0163,1.2326,1.7783;-1.9182,-1.0119,-1.7437;-.9548,-.8841,-1.8061;-2.2872,-.132,-1.8936;-.3168,1.9003,-1.4991;.1904,2.6331,-1.8725;.1144,1.0828,-1.8279;1.4136,-.7296,1.2807; Optimization basicity/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF133/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 1 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9654 0.9874 1.8481 1.7289 1.7469 1.0188 1.5593 0.9659 0.9787 0.979 0.9654 1.7348 1.8298 1.0289 1.0224 1.524 1.5512 0.9904 1.8409 0.9656 0.9946 0.9744 1.7022 0.9884 0.9659 0.9738 0.9659 0.9662 0.981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 6 8 8 11 7 4 4 10 5 5 14 4 4 4 8 8 16 6 6 18 10 10 20 3 3 23 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 15 10 12 12 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 106.4978 120.6091 118.8268 91.6928 105.1046 109.177 105.2613 98.6383 110.4203 162.3545 107.6701 107.9862 108.6145 105.8097 118.5028 92.0036 101.2554 115.9462 105.5191 125.5342 98.3344 107.524 104.3388 105.5426 98.9112 105.5531 111.4532 105.8744 102.7193 109.6622 104.3844 110.512 106.3365 105.7684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 1 9 9 7 1 13 15 1 9 1 9 9 7 1 13 15 3 4 6 10 12 14 20 27 28 3 4 6 10 12 14 20 27 28 22 15 17 19 25 13 19 25 17 22 15 17 19 25 13 19 25 17 7 1 4 6 1 4 4 1 10 7 1 4 6 1 4 4 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.0656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9765 172.7819 177.299 178.3459 171.9429 170.5088 169.3797 174.8963 180.0665 176.1096 189.386 177.028 180.1296 178.6166 178.9991 170.4608 167.2496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 10 12 12 12 11 14 7 7 7 4 4 12 12 4 4 10 10 5 5 14 14 4 4 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 8 8 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 17 17 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 8 16 28 8 16 28 15 15 4 16 28 20 21 20 21 26 27 26 27 12 26 12 26 6 18 6 18 6 18 118.6994 -140.221 9.709 110.7885 -95.6723 5.4073 177.4545 -65.5164 -62.2385 54.7906 33.7198 150.7489 -140.2097 111.0995 -19.0425 -127.7333 89.4207 -19.2701 -158.4214 81.6418 -48.8922 -168.8291 147.2073 -73.256 45.7745 31.2361 170.7728 -70.1967 -127.6638 -13.6311 -55.8345 170.5093 51.916 -55.3472 -170.2202 60.7846 -54.0884 -94.4489 19.9837 149.5895 -95.9779 -173.9354 -58.5752 -64.4224 50.9378 -36.9005 69.2857 -138.8845 -32.6983 89.1621 -164.6517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00092 0.00107 0.00154 0.00170 0.00213 0.00259 0.00364 0.00375 0.00414 0.00424 0.00499 0.00604 0.00669 0.00718 0.00774 0.00792 0.00893 0.01019 0.01026 0.01136 0.01155 0.01198 0.01313 0.01345 0.01420 0.01426 0.01512 0.01525 0.01639 0.01778 0.01854 0.01876 0.01984 0.02111 0.02178 0.02268 0.02367 0.02512 0.02700 0.02940 0.02989 0.03391 0.03470 0.03795 0.04357 0.04609 0.05302 0.05509 0.06100 0.06197 0.06420 0.06745 0.06787 0.07338 0.07978 0.18673 0.28214 0.33704 0.34757 0.36365 0.41112 0.42756 0.44534 0.45660 0.45994 0.46975 0.47278 0.48403 0.49444 0.52324 0.52481 0.52507 0.52521 0.52552 0.52573 0.52675 0.94386 Angle between quadratic step and forces= 77.82 degrees. 1 2 3 0.00099038 0.00000238 0.00000000 0.00000116 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.82425 1.86585 3.49245 3.26718 3.30114 1.92516 2.94664 1.82527 1.84951 1.85001 1.82437 3.27822 3.45785 1.94429 1.93203 2.87987 2.93129 1.87161 3.47886 1.82478 1.87948 1.84137 3.21663 1.86775 1.82525 1.84026 1.82525 1.82587 1.85390 1.85874 2.10503 2.07392 1.60034 1.83442 1.90550 1.83716 1.72156 1.92720 2.83362 1.87920 1.88471 1.89568 1.84673 2.06826 1.60577 1.76724 2.02364 1.84166 2.19098 1.71626 1.87665 1.82106 1.84207 1.72633 1.84225 1.94523 1.84786 1.79279 1.91397 1.82185 1.92880 1.85592 1.84601 2.91584 3.10628 3.01561 3.09445 3.11272 3.00097 2.97594 2.95623 3.05252 3.14275 3.07369 3.30541 3.08972 3.14385 3.11745 3.12412 2.97510 2.91906 2.07170 -2.44732 0.16945 1.93362 -1.66980 0.09438 3.09717 -1.14348 -1.08627 0.95628 0.58852 2.63106 -2.44712 1.93905 -0.33235 -2.22937 1.56069 -0.33633 -2.76497 1.42492 -0.85333 -2.94662 2.56925 -1.27856 0.79892 0.54517 2.98055 -1.22516 -2.22815 -0.23791 -0.97450 2.97595 0.90611 -0.96599 -2.97090 1.06089 -0.94402 -1.64844 0.34878 2.61083 -1.67513 -3.03575 -1.02233 -1.12438 0.88903 -0.64404 1.20926 -2.42399 -0.57069 1.55617 -2.87371 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00003 0.00019 0.00063 -0.00117 -0.00104 0.00008 -0.00015 0.00004 0.00000 0.00008 0.00000 0.00073 -0.00127 0.00006 0.00004 -0.00003 -0.00013 -0.00006 -0.00032 0.00004 0.00017 -0.00001 -0.00084 0.00018 0.00002 0.00009 0.00004 0.00001 0.00005 -0.00011 0.00002 0.00076 -0.00015 0.00061 -0.00111 0.00014 0.00001 0.00228 -0.00009 0.00020 -0.00022 -0.00027 -0.00006 -0.00081 0.00110 0.00221 -0.00101 -0.00056 -0.00006 -0.00052 -0.00017 -0.00007 0.00024 0.00044 -0.00011 0.00049 -0.00005 0.00041 -0.00168 -0.00002 -0.00030 0.00088 0.00012 0.00020 0.00004 0.00065 0.00012 -0.00006 -0.00069 0.00084 -0.00021 0.00042 0.00053 -0.00059 0.00074 0.00049 0.00007 -0.00034 0.00027 -0.00044 -0.00027 -0.00055 -0.00006 -0.00013 0.00035 -0.00060 -0.00011 -0.00089 -0.00022 -0.00010 0.00057 -0.00027 0.00040 -0.00006 0.00026 -0.00002 0.00030 -0.00114 -0.00083 -0.00003 0.00053 0.00076 0.00132 -0.00139 -0.00018 -0.00129 -0.00099 0.00022 -0.00088 -0.01018 -0.00768 0.00805 0.00709 0.00781 0.00015 0.00013 -0.00013 -0.00015 -0.00016 0.00032 -0.00012 0.00036 -0.00042 -0.00040 0.00006 0.00007 0.00079 0.00089 -0.00132 -0.00122 -0.00075 -0.00065 0.00003 0.00019 0.00063 -0.00117 -0.00104 0.00008 -0.00015 0.00004 0.00000 0.00008 0.00000 0.00073 -0.00127 0.00006 0.00004 -0.00003 -0.00013 -0.00006 -0.00032 0.00004 0.00017 -0.00001 -0.00084 0.00018 0.00002 0.00009 0.00004 0.00001 0.00005 -0.00011 0.00002 0.00076 -0.00015 0.00061 -0.00111 0.00014 0.00001 0.00228 -0.00009 0.00020 -0.00022 -0.00027 -0.00006 -0.00081 0.00110 0.00221 -0.00101 -0.00056 -0.00006 -0.00052 -0.00017 -0.00007 0.00024 0.00044 -0.00011 0.00049 -0.00005 0.00041 -0.00168 -0.00002 -0.00030 0.00088 0.00012 0.00020 0.00004 0.00065 0.00012 -0.00006 -0.00069 0.00084 -0.00021 0.00042 0.00053 -0.00059 0.00074 0.00049 0.00007 -0.00034 0.00027 -0.00044 -0.00027 -0.00055 -0.00006 -0.00013 0.00035 -0.00060 -0.00011 -0.00089 -0.00022 -0.00010 0.00057 -0.00027 0.00040 -0.00006 0.00026 -0.00002 0.00030 -0.00114 -0.00083 -0.00003 0.00053 0.00076 0.00132 -0.00139 -0.00018 -0.00129 -0.00099 0.00022 -0.00088 -0.01018 -0.00768 0.00805 0.00709 0.00781 0.00015 0.00013 -0.00013 -0.00015 -0.00016 0.00032 -0.00012 0.00036 -0.00042 -0.00040 0.00006 0.00007 0.00079 0.00089 -0.00132 -0.00122 -0.00075 -0.00065 1.82429 1.86604 3.49308 3.26601 3.30010 1.92524 2.94648 1.82531 1.84951 1.85009 1.82437 3.27895 3.45658 1.94435 1.93206 2.87984 2.93117 1.87155 3.47855 1.82482 1.87966 1.84137 3.21579 1.86792 1.82527 1.84034 1.82529 1.82589 1.85395 1.85862 2.10504 2.07467 1.60019 1.83503 1.90439 1.83729 1.72157 1.92948 2.83353 1.87940 1.88450 1.89541 1.84667 2.06745 1.60687 1.76945 2.02263 1.84109 2.19092 1.71574 1.87648 1.82099 1.84230 1.72677 1.84214 1.94572 1.84781 1.79320 1.91229 1.82183 1.92850 1.85680 1.84613 2.91604 3.10631 3.01626 3.09457 3.11266 3.00028 2.97678 2.95603 3.05293 3.14328 3.07310 3.30615 3.09022 3.14392 3.11710 3.12440 2.97467 2.91878 2.07115 -2.44738 0.16932 1.93398 -1.67040 0.09426 3.09628 -1.14370 -1.08636 0.95685 0.58825 2.63147 -2.44718 1.93931 -0.33237 -2.22907 1.55954 -0.33715 -2.76501 1.42544 -0.85257 -2.94530 2.56786 -1.27874 0.79763 0.54418 2.98077 -1.22605 -2.23833 -0.24559 -0.96644 2.98303 0.91392 -0.96584 -2.97077 1.06076 -0.94417 -1.64861 0.34910 2.61071 -1.67477 -3.03617 -1.02273 -1.12433 0.88911 -0.64325 1.21015 -2.42532 -0.57191 1.55542 -2.87436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.004156 0.000990 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.580520e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 629.8965516235 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) -0.0275076022 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965353 0.000000 0.987365 1.564656 0.000000 3.942979 4.870892 4.085965 0.000000 5.002087 5.704198 4.352076 4.694578 0.000000 1.848124 2.482803 2.120910 3.381272 4.026964 0.000000 5.902339 6.786916 5.701447 3.365133 3.192206 4.524579 0.000000 5.385906 6.273617 5.333585 2.625534 3.666178 3.999703 0.978983 0.000000 3.997444 4.920527 4.038758 1.018751 4.952681 3.870149 4.000437 3.413925 0.000000 3.321903 4.179411 3.478236 1.653103 5.348597 3.608966 4.812982 4.184922 1.028874 0.000000 6.447978 7.279537 6.281641 4.145928 3.517116 4.896530 0.965414 1.545311 4.872645 5.644240 0.000000 4.083467 5.027451 3.874296 1.651170 4.235888 3.953424 3.708629 3.354517 1.022384 1.665949 4.639248 0.000000 4.299673 5.085642 3.737299 3.742062 0.965890 3.307010 2.718770 2.989084 4.023585 4.416628 3.220117 3.369563 0.000000 4.826049 5.665223 4.412551 3.450494 1.560489 3.609835 1.734759 2.116117 3.885663 4.462573 2.260547 3.329831 0.990415 0.000000 4.297854 5.150374 4.546980 1.559293 4.599628 3.093620 2.778632 1.829818 2.576245 3.053923 3.266177 3.015218 3.715305 3.209360 0.000000 4.768357 5.542708 5.174870 2.163656 5.515372 3.600514 3.494883 2.516846 3.142875 3.516834 3.835944 3.773699 4.649844 4.121258 0.965631 0.000000 2.813329 3.448222 2.957287 3.345684 3.611157 0.978720 3.802898 3.312398 4.015679 3.996301 4.051521 4.058993 2.924860 3.033910 2.679996 3.220952 0.000000 3.096940 3.801035 2.921621 3.392958 2.639922 1.542640 3.320674 3.053393 3.959169 4.068534 3.626384 3.759577 1.980542 2.217111 2.917503 3.659517 0.974413 0.000000 2.708576 3.324897 3.101176 2.986712 6.196267 3.675400 6.105380 5.442823 2.551344 1.523961 6.871201 3.056037 5.305252 5.539626 4.083899 4.391503 4.361444 4.611866 0.000000 1.728917 2.351709 2.203113 3.203187 5.723642 2.916148 5.993659 5.367325 2.963144 2.026591 6.695454 3.300265 4.876095 5.224489 4.052329 4.430108 3.721049 3.996514 0.988369 0.000000 3.167313 3.670071 3.386083 3.702528 6.590478 4.399394 6.745406 6.160738 3.061529 2.081370 7.560591 3.386167 5.751559 6.074603 4.936743 5.297755 5.130662 5.276829 0.965881 1.559502 0.000000 2.718202 3.231810 1.746890 4.547693 3.253898 3.140134 5.365935 5.295965 4.390541 4.132164 5.974203 3.816243 2.894609 3.790955 5.090348 5.914939 3.602527 3.063335 4.216864 3.543953 4.318359 0.000000 3.014720 3.682425 2.179234 4.060821 2.345150 2.856431 4.438107 4.435430 4.042951 3.996434 5.024179 3.412584 1.921774 2.826567 4.451708 5.330706 3.070099 2.354553 4.392918 3.786516 4.645192 0.973823 0.000000 3.184320 3.746082 2.262744 4.533588 3.632565 3.812638 5.571846 5.523384 4.169908 3.917250 6.285113 3.497909 3.246114 4.081064 5.340381 6.183095 4.285179 3.736095 4.058733 3.564052 3.984484 0.965881 1.532513 0.000000 4.621978 5.517350 4.084329 3.042080 3.430358 4.504307 3.787710 3.824846 2.573300 3.050579 4.705562 1.551174 2.802478 2.983142 4.091396 4.978926 4.550731 3.940676 4.178422 4.224462 4.298160 3.332469 2.873014 2.858006 0.000000 5.572307 6.476792 5.045901 3.512023 3.778782 5.343721 3.777868 3.960201 3.057806 3.711672 4.698068 2.095244 3.278782 3.267985 4.512352 5.373921 5.282441 4.638604 4.959272 5.105222 5.056880 4.212883 3.699478 3.712692 0.966210 0.000000 4.425761 5.309009 3.827825 3.170187 2.453375 4.030128 3.236210 3.388695 2.995230 3.466728 4.076516 2.055399 1.840935 2.120721 3.875568 4.824393 3.953028 3.214255 4.535694 4.388000 4.777880 2.919934 2.238771 2.692090 0.981043 1.552799 0.000000 3.607479 4.410050 3.871077 2.061665 4.186340 2.179003 3.024285 2.205676 2.983265 3.229572 3.411110 3.293407 3.324854 3.000190 0.994579 1.581135 1.702165 2.088227 4.001022 3.730808 4.870491 4.508560 3.893714 4.912079 4.199753 4.769318 3.825703 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:-2.4691,.5114,-1.1728;-3.2281,.8364,-1.6728;-2.1861,1.2495,-.5812;.3352,-1.8475,.2828;1.8982,2.5764,.1246;-.7962,.4225,-1.9532;3.2866,-.2862,-.1365;2.6721,-.9506,-.5098;-.1842,-1.7968,1.1578;-1.1833,-1.7216,.9239;3.9383,-.1248,-.8302;.1018,-.9451,1.6458;1.461,1.7159,.0885;2.1857,1.0493,-.0177;1.1474,-1.8075,-1.0476;1.1139,-2.6075,-1.5873;.1558,.41,-2.1799;.5663,1.0103,-1.5314;-2.6373,-1.6306,.4765;-2.6806,-.8487,-.1265;-3.2226,-1.4258,1.2171;-1.3341,2.3797,.4427;-.4011,2.146,.2902;-1.4884,2.1582,1.3701;.5119,.3711,2.3567;1.2233,.2067,2.9895;.8988,.9493,1.665;.7478,-1.0694,-1.5813; 0.8388607 0.6232085 0.5750499 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= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770322734415 -688.770322734 1 6.863453091945e+02 -2.872658332799e+03 8.676625493529e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.72D+01 1.17D+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= 1.15D+00 1.30D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.51D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.52D-05 5.52D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.91D-08 1.71D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.67D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.70D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.618 0.827 95.573 0.298 0.795 94.709 92.759 0.882 89.099 0.205 0.743 88.915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5109.600S Tue Aug 1 12:42:05 2023 -19.17715 -19.14288 -19.14227 -19.13835 -19.13730 -19.13491 -19.13396 -19.13109 -19.12425 -1.08200 -1.03661 -1.03331 -1.03314 -1.02273 -1.02127 -1.01401 -1.01272 -1.00425 -0.57741 -0.57686 -0.55771 -0.55113 -0.54984 -0.54640 -0.54244 -0.53717 -0.53433 -0.52337 -0.44587 -0.44137 -0.42535 -0.41842 -0.41163 -0.40441 -0.40118 -0.39684 -0.38250 -0.34555 -0.34186 -0.33912 -0.33666 -0.33298 -0.33191 -0.32924 -0.32560 -0.00205 0.03210 0.04046 0.04903 0.06802 0.07553 0.07694 0.09501 0.10483 0.11935 0.12248 0.12987 0.13390 0.13915 0.14588 0.14652 0.15170 0.16667 0.16932 0.17501 0.17776 0.18620 0.18906 0.19040 0.19699 0.20663 0.21805 0.22521 0.22791 0.23075 0.23855 0.24360 0.24880 0.25539 0.26142 0.26649 0.27104 0.27839 0.28257 0.28616 0.29210 0.29501 0.30503 0.30648 0.31850 0.34003 0.36003 0.36678 0.39406 0.40804 0.41978 0.45009 0.46184 0.46603 0.48711 0.50245 0.50620 0.52575 0.53187 0.53744 0.54345 0.55744 0.55838 0.57049 0.58305 0.59093 0.60414 0.61602 0.62125 0.63254 0.64258 0.65663 0.67253 0.70702 0.91154 0.92248 0.94087 0.95095 0.95922 0.97426 0.97728 0.99810 1.00155 1.01963 1.03408 1.03532 1.03998 1.04744 1.05737 1.06379 1.07098 1.07495 1.08106 1.09146 1.10075 1.10550 1.11392 1.11985 1.12530 1.14182 1.14890 1.20179 1.20525 1.22462 1.26355 1.28149 1.28851 1.29539 1.30788 1.31382 1.32812 1.34275 1.35217 1.35523 1.37176 1.37782 1.38291 1.40931 1.41365 1.43725 1.45007 1.46308 1.47974 1.50035 1.52806 1.53468 1.54528 1.57864 1.59535 1.60037 1.60257 1.61083 1.64070 1.64292 1.65740 1.66269 1.68065 1.70533 1.71602 1.74041 1.75662 1.75842 1.79717 1.80118 1.82589 1.87029 1.88892 2.00428 2.01439 2.02401 2.03056 2.03682 2.04526 2.05540 2.17979 2.19798 2.24647 2.26797 2.28786 2.30009 2.31531 2.32230 2.36332 2.38024 2.40394 2.42557 2.46220 2.55815 2.58112 2.58161 2.59589 2.60963 2.62909 2.64943 2.68840 2.70395 2.70661 2.72095 2.74361 2.76165 2.78712 2.79440 2.81569 2.82646 2.83661 2.86283 3.05847 3.07418 3.08417 3.09750 3.10003 3.11262 3.11997 3.13410 3.14364 3.14944 3.15221 3.16464 3.17772 3.18225 3.18655 3.20548 3.27700 3.28132 3.28717 3.29277 3.29540 3.31689 3.32564 3.33884 3.34631 3.35586 3.53392 3.66556 3.67938 3.68300 3.70900 3.71057 3.72811 3.74205 3.77537 3.85935 3.86346 3.89641 3.90586 3.91464 3.92264 3.93380 3.94179 3.94300 3.98170 4.96063 4.98459 5.00173 5.01501 5.02838 5.03243 5.04784 5.05677 5.14232 5.36405 5.38184 5.39081 5.39303 5.43854 5.45251 5.45829 5.49289 5.63239 5.64465 5.65134 5.65392 5.65968 5.67157 5.72306 5.74336 5.75215 5.78076 49.85304 49.86966 49.88899 49.90530 49.91167 49.92401 49.92925 49.94382 49.96355 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 -0.755151 0.354364 0.425003 0.487883 0.341803 0.362982 -0.714648 0.386582 -0.646394 0.508357 0.328877 0.492733 -0.764944 0.442925 -0.742924 0.360280 -0.665589 0.324694 -0.732454 0.428195 0.331096 -0.675766 0.386234 0.313354 -0.697135 0.333834 0.386934 0.398875 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 0.024216 0.000811 0.842579 0.019784 0.016231 0.022088 0.026837 0.023821 0.023633 1.00000 3.41717998e-01 2.11001465e-01 7.34222391e-01 9.96175049e+01 8.26737740e-01 9.55732036e+01 2.97794290e-01 7.94917835e-01 9.47091467e+01 -5.5763 -0.0014 -0.0008 -0.0002 10.6831 20.4008 41.2767 44.3423 54.6602 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 41.1907 44.1823 54.6140 61.9354 69.0360 83.5087 85.8101 106.6340 110.9735 115.6159 154.4781 186.9301 192.5251 205.3968 207.5365 242.0721 249.0340 258.6119 277.0620 283.8586 288.7468 293.7488 301.0065 307.1392 324.8387 338.5880 356.5768 360.5009 391.5607 424.9639 449.7731 462.1478 491.4004 526.5995 538.9936 559.2231 625.2793 642.3947 662.9372 686.6455 748.0376 779.6454 826.7802 861.5981 869.1193 901.1359 988.5728 1010.3720 1334.4265 1594.5836 1602.4927 1608.0189 1616.8815 1624.2759 1638.0372 1664.2306 1676.1202 1723.8162 1738.4975 2534.0219 2658.8775 2826.9467 3202.9272 3274.2506 3307.6030 3364.2482 3492.3667 3532.2079 3535.9476 3631.6579 3663.6644 3816.3875 3821.1737 3822.0994 3824.0369 3825.5119 3827.1369 3829.7585 5.4063 5.3573 4.9521 5.1680 5.5377 5.1466 5.4761 6.1594 5.3350 5.5452 4.1255 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7703227 9.197E-10 2.028E-5 0.2338802 0.2559225 -688.5144002 -688.513456 -688.585651 10.1347347,-9.6899701,-0.4447646,-1.2092213,-3.8032027,-2.2843384 C01 [X(H19O9)] 0.0477247 0.5780467 -0.6032907 -0.9511043 0.1513087 0.1024428 0.1311224 -1.0104896 0.0036929 0.1380417 0.0253836 -1.1400893 0.3555545 -0.0555329 -0.005972 -0.0402402 0.3716174 -0.0054065 -0.0474726 -0.0497016 0.3756761 0.3865308 -0.0262872 -0.0976748 -0.028264 0.4310456 -0.2309072 -0.0810396 -0.2006185 1.0372504 1.0578879 -0.5528655 0.2224995 -0.554359 0.8497035 -0.1470786 0.2421828 -0.16661 0.4154746 0.3445578 0.0148784 0.0700355 -0.006435 0.4112276 -0.0028193 0.0256159 -0.0151361 0.355227 0.8664332 -0.0398613 -0.0900606 -0.0197081 0.4078261 0.0158527 -0.14668 0.0191828 0.3913109 -1.0240064 -0.2107767 0.0145016 -0.2264629 -0.7970072 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0.000006143 0.000012995 0.000003285 -0.000004276 -0.000010558 -0.000025968 -0.000023203 -0.000038568 0.000003812 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:-2.0525,-1.6522,.8946;-2.6808,-2.3575,1.094;-2.1386,-1.4647,-.071;.6542,1.1871,1.2942;1.1234,-.8837,-2.8927;-.2499,-2.0198,.7183;3.1498,.5141,-.8605;2.8466,.4264,.0661;-.1002,1.8319,1.0642;-.9724,1.4407,1.4445;3.9233,-.0594,-.9302;-.1788,1.8753,.0457;.9289,-.5587,-2.0042;1.7859,-.2103,-1.6507;1.7948,.1522,1.5381;2.1106,.0781,2.4476;.7021,-2.0614,.4949;.7489,-1.7377,-.423;-2.2055,.7888,2.0585;-2.2463,-.1192,1.6702;-3.0163,1.2326,1.7783;-1.9182,-1.0119,-1.7437;-.9548,-.8841,-1.8061;-2.2872,-.132,-1.8936;-.3168,1.9003,-1.4991;.1904,2.6331,-1.8725;.1144,1.0828,-1.8279;1.4136,-.7296,1.2807; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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:-2.0525,-1.6522,.8946;-2.6808,-2.3575,1.094;-2.1386,-1.4647,-.071;.6542,1.1871,1.2942;1.1234,-.8837,-2.8927;-.2499,-2.0198,.7183;3.1498,.5141,-.8605;2.8466,.4264,.0661;-.1002,1.8319,1.0642;-.9724,1.4407,1.4445;3.9233,-.0594,-.9302;-.1788,1.8753,.0457;.9289,-.5587,-2.0042;1.7859,-.2103,-1.6507;1.7948,.1522,1.5381;2.1106,.0781,2.4476;.7021,-2.0614,.4949;.7489,-1.7377,-.423;-2.2055,.7888,2.0585;-2.2463,-.1192,1.6702;-3.0163,1.2326,1.7783;-1.9182,-1.0119,-1.7437;-.9548,-.8841,-1.8061;-2.2872,-.132,-1.8936;-.3168,1.9003,-1.4991;.1904,2.6331,-1.8725;.1144,1.0828,-1.8279;1.4136,-.7296,1.2807; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 629.8965516235 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) -0.0275076022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965353 0.000000 0.987365 1.564656 0.000000 3.942979 4.870892 4.085965 0.000000 5.002087 5.704198 4.352076 4.694578 0.000000 1.848124 2.482803 2.120910 3.381272 4.026964 0.000000 5.902339 6.786916 5.701447 3.365133 3.192206 4.524579 0.000000 5.385906 6.273617 5.333585 2.625534 3.666178 3.999703 0.978983 0.000000 3.997444 4.920527 4.038758 1.018751 4.952681 3.870149 4.000437 3.413925 0.000000 3.321903 4.179411 3.478236 1.653103 5.348597 3.608966 4.812982 4.184922 1.028874 0.000000 6.447978 7.279537 6.281641 4.145928 3.517116 4.896530 0.965414 1.545311 4.872645 5.644240 0.000000 4.083467 5.027451 3.874296 1.651170 4.235888 3.953424 3.708629 3.354517 1.022384 1.665949 4.639248 0.000000 4.299673 5.085642 3.737299 3.742062 0.965890 3.307010 2.718770 2.989084 4.023585 4.416628 3.220117 3.369563 0.000000 4.826049 5.665223 4.412551 3.450494 1.560489 3.609835 1.734759 2.116117 3.885663 4.462573 2.260547 3.329831 0.990415 0.000000 4.297854 5.150374 4.546980 1.559293 4.599628 3.093620 2.778632 1.829818 2.576245 3.053923 3.266177 3.015218 3.715305 3.209360 0.000000 4.768357 5.542708 5.174870 2.163656 5.515372 3.600514 3.494883 2.516846 3.142875 3.516834 3.835944 3.773699 4.649844 4.121258 0.965631 0.000000 2.813329 3.448222 2.957287 3.345684 3.611157 0.978720 3.802898 3.312398 4.015679 3.996301 4.051521 4.058993 2.924860 3.033910 2.679996 3.220952 0.000000 3.096940 3.801035 2.921621 3.392958 2.639922 1.542640 3.320674 3.053393 3.959169 4.068534 3.626384 3.759577 1.980542 2.217111 2.917503 3.659517 0.974413 0.000000 2.708576 3.324897 3.101176 2.986712 6.196267 3.675400 6.105380 5.442823 2.551344 1.523961 6.871201 3.056037 5.305252 5.539626 4.083899 4.391503 4.361444 4.611866 0.000000 1.728917 2.351709 2.203113 3.203187 5.723642 2.916148 5.993659 5.367325 2.963144 2.026591 6.695454 3.300265 4.876095 5.224489 4.052329 4.430108 3.721049 3.996514 0.988369 0.000000 3.167313 3.670071 3.386083 3.702528 6.590478 4.399394 6.745406 6.160738 3.061529 2.081370 7.560591 3.386167 5.751559 6.074603 4.936743 5.297755 5.130662 5.276829 0.965881 1.559502 0.000000 2.718202 3.231810 1.746890 4.547693 3.253898 3.140134 5.365935 5.295965 4.390541 4.132164 5.974203 3.816243 2.894609 3.790955 5.090348 5.914939 3.602527 3.063335 4.216864 3.543953 4.318359 0.000000 3.014720 3.682425 2.179234 4.060821 2.345150 2.856431 4.438107 4.435430 4.042951 3.996434 5.024179 3.412584 1.921774 2.826567 4.451708 5.330706 3.070099 2.354553 4.392918 3.786516 4.645192 0.973823 0.000000 3.184320 3.746082 2.262744 4.533588 3.632565 3.812638 5.571846 5.523384 4.169908 3.917250 6.285113 3.497909 3.246114 4.081064 5.340381 6.183095 4.285179 3.736095 4.058733 3.564052 3.984484 0.965881 1.532513 0.000000 4.621978 5.517350 4.084329 3.042080 3.430358 4.504307 3.787710 3.824846 2.573300 3.050579 4.705562 1.551174 2.802478 2.983142 4.091396 4.978926 4.550731 3.940676 4.178422 4.224462 4.298160 3.332469 2.873014 2.858006 0.000000 5.572307 6.476792 5.045901 3.512023 3.778782 5.343721 3.777868 3.960201 3.057806 3.711672 4.698068 2.095244 3.278782 3.267985 4.512352 5.373921 5.282441 4.638604 4.959272 5.105222 5.056880 4.212883 3.699478 3.712692 0.966210 0.000000 4.425761 5.309009 3.827825 3.170187 2.453375 4.030128 3.236210 3.388695 2.995230 3.466728 4.076516 2.055399 1.840935 2.120721 3.875568 4.824393 3.953028 3.214255 4.535694 4.388000 4.777880 2.919934 2.238771 2.692090 0.981043 1.552799 0.000000 3.607479 4.410050 3.871077 2.061665 4.186340 2.179003 3.024285 2.205676 2.983265 3.229572 3.411110 3.293407 3.324854 3.000190 0.994579 1.581135 1.702165 2.088227 4.001022 3.730808 4.870491 4.508560 3.893714 4.912079 4.199753 4.769318 3.825703 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:-2.4691,.5114,-1.1728;-3.2281,.8364,-1.6728;-2.1861,1.2495,-.5812;.3352,-1.8475,.2828;1.8982,2.5764,.1246;-.7962,.4225,-1.9532;3.2866,-.2862,-.1365;2.6721,-.9506,-.5098;-.1842,-1.7968,1.1578;-1.1833,-1.7216,.9239;3.9383,-.1248,-.8302;.1018,-.9451,1.6458;1.461,1.7159,.0885;2.1857,1.0493,-.0177;1.1474,-1.8075,-1.0476;1.1139,-2.6075,-1.5873;.1558,.41,-2.1799;.5663,1.0103,-1.5314;-2.6373,-1.6306,.4765;-2.6806,-.8487,-.1265;-3.2226,-1.4258,1.2171;-1.3341,2.3797,.4427;-.4011,2.146,.2902;-1.4884,2.1582,1.3701;.5119,.3711,2.3567;1.2233,.2067,2.9895;.8988,.9493,1.665;.7478,-1.0694,-1.5813; 0.8388607 0.6232085 0.5750499 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= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770322734402 -688.770322734 1 6.863453043204e+02 -2.872658331263e+03 8.676625526915e+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. PT88.400S Tue Aug 1 12:42:16 2023 -19.17715 -19.14288 -19.14227 -19.13835 -19.13730 -19.13491 -19.13396 -19.13109 -19.12425 -1.08200 -1.03661 -1.03331 -1.03314 -1.02273 -1.02127 -1.01401 -1.01272 -1.00425 -0.57741 -0.57686 -0.55771 -0.55113 -0.54984 -0.54640 -0.54244 -0.53717 -0.53433 -0.52337 -0.44587 -0.44137 -0.42535 -0.41842 -0.41163 -0.40441 -0.40118 -0.39684 -0.38250 -0.34555 -0.34186 -0.33912 -0.33666 -0.33298 -0.33191 -0.32924 -0.32560 -0.00205 0.03210 0.04046 0.04903 0.06802 0.07553 0.07694 0.09501 0.10483 0.11935 0.12248 0.12987 0.13390 0.13915 0.14588 0.14652 0.15170 0.16667 0.16932 0.17501 0.17776 0.18620 0.18906 0.19040 0.19699 0.20663 0.21805 0.22521 0.22791 0.23075 0.23855 0.24360 0.24880 0.25539 0.26142 0.26649 0.27104 0.27839 0.28257 0.28616 0.29210 0.29501 0.30503 0.30648 0.31850 0.34003 0.36003 0.36678 0.39406 0.40804 0.41978 0.45009 0.46184 0.46603 0.48711 0.50245 0.50620 0.52575 0.53187 0.53744 0.54345 0.55744 0.55838 0.57049 0.58305 0.59093 0.60414 0.61602 0.62125 0.63254 0.64258 0.65663 0.67253 0.70702 0.91154 0.92248 0.94087 0.95095 0.95922 0.97426 0.97728 0.99810 1.00155 1.01963 1.03408 1.03532 1.03998 1.04744 1.05737 1.06379 1.07098 1.07495 1.08106 1.09146 1.10075 1.10550 1.11392 1.11985 1.12530 1.14182 1.14890 1.20179 1.20525 1.22462 1.26355 1.28149 1.28851 1.29539 1.30788 1.31382 1.32812 1.34275 1.35217 1.35523 1.37176 1.37782 1.38291 1.40931 1.41365 1.43725 1.45007 1.46308 1.47974 1.50035 1.52806 1.53468 1.54528 1.57864 1.59535 1.60037 1.60257 1.61083 1.64070 1.64292 1.65740 1.66269 1.68065 1.70533 1.71602 1.74041 1.75662 1.75842 1.79717 1.80118 1.82589 1.87029 1.88892 2.00428 2.01439 2.02401 2.03056 2.03682 2.04526 2.05540 2.17979 2.19798 2.24647 2.26797 2.28786 2.30009 2.31531 2.32230 2.36332 2.38024 2.40394 2.42557 2.46220 2.55815 2.58112 2.58161 2.59589 2.60963 2.62909 2.64943 2.68840 2.70395 2.70661 2.72095 2.74361 2.76165 2.78712 2.79440 2.81569 2.82646 2.83661 2.86283 3.05847 3.07418 3.08417 3.09750 3.10003 3.11262 3.11997 3.13410 3.14364 3.14944 3.15221 3.16464 3.17772 3.18225 3.18655 3.20548 3.27700 3.28132 3.28717 3.29277 3.29540 3.31689 3.32564 3.33884 3.34631 3.35586 3.53392 3.66556 3.67938 3.68300 3.70900 3.71057 3.72811 3.74205 3.77537 3.85935 3.86346 3.89641 3.90586 3.91464 3.92265 3.93380 3.94179 3.94300 3.98170 4.96063 4.98459 5.00173 5.01501 5.02838 5.03243 5.04784 5.05677 5.14232 5.36405 5.38184 5.39081 5.39304 5.43854 5.45251 5.45829 5.49289 5.63239 5.64465 5.65134 5.65392 5.65968 5.67157 5.72306 5.74336 5.75215 5.78076 49.85304 49.86966 49.88899 49.90530 49.91167 49.92401 49.92925 49.94382 49.96355 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 -0.755151 0.354364 0.425003 0.487883 0.341803 0.362982 -0.714648 0.386582 -0.646394 0.508357 0.328877 0.492733 -0.764944 0.442925 -0.742924 0.360280 -0.665589 0.324694 -0.732454 0.428195 0.331096 -0.675766 0.386234 0.313354 -0.697135 0.333834 0.386934 0.398875 1.00000 0.8686 0.5363 1.8662 2.1271 -29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051 14.4364 -7.7389 -6.6975 2.1276 -4.2308 6.1051 -24.4903 -8.2854 40.2076 37.2900 26.2610 -19.7618 -0.8549 -10.3394 -13.3802 19.5846 -872.8149 -770.3379 -625.2169 12.6366 -100.5315 32.7911 62.6262 53.3471 29.9049 -320.6150 -196.2274 -204.7687 -25.1505 -23.4805 -16.4120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF133 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7703227 RMSD=1.173e-09 Dipole=0.0477247,0.5780469,-0.6032907 Quadrupole=10.134734,-9.6899689,-0.4447651,-1.2092204,-3.8032028,-2.2843373 PG=C01 [X(H19O9)] 0 -2.0524909459 -1.6521866185 0.8945982144 0 -2.6807757762 -2.3574556195 1.0939970166 0 -2.1385847364 -1.4646926026 -0.0709710249 0 0.6541848921 1.1870516386 1.2942387197 0 1.1234107999 -0.8837101761 -2.8927453228 0 -0.2498981497 -2.0198071886 0.7183134545 0 3.1498245435 0.5141435152 -0.860546562 0 2.8465952377 0.4264213111 0.0661486213 0 -0.1001558176 1.8319475135 1.0641651707 0 -0.9724108914 1.4407127448 1.4445442065 0 3.923256305 -0.0594177742 -0.9302181357 0 -0.178799689 1.8753361366 0.0457339464 0 0.9288669332 -0.5587475979 -2.0042093676 0 1.7859093427 -0.2103039368 -1.6506727617 0 1.7947936212 0.152198984 1.5381365171 0 2.1106239925 0.0780634957 2.447640919 0 0.7020691252 -2.0613839426 0.4948812335 0 0.7488705092 -1.7377134848 -0.423011565 0 -2.2054830744 0.7887708206 2.0585167911 0 -2.2462765785 -0.1192220966 1.6702410223 0 -3.0162831086 1.2326147674 1.7782828498 0 -1.9181543475 -1.0119232047 -1.7437039793 0 -0.9547747607 -0.884089512 -1.8060656342 0 -2.2871677326 -0.13197947 -1.8935537998 0 -0.3168039984 1.9003251753 -1.499087182 0 0.1903634827 2.6330657878 -1.8724969838 0 0.1143796039 1.0827676734 -1.8279112243 0 1.4135872415 -0.7296090536 1.2806817208 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0525,-1.6522,.8946;-2.6808,-2.3575,1.094;-2.1386,-1.4647,-.071;.6542,1.1871,1.2942;1.1234,-.8837,-2.8927;-.2499,-2.0198,.7183;3.1498,.5141,-.8605;2.8466,.4264,.0661;-.1002,1.8319,1.0642;-.9724,1.4407,1.4445;3.9233,-.0594,-.9302;-.1788,1.8753,.0457;.9289,-.5587,-2.0042;1.7859,-.2103,-1.6507;1.7948,.1522,1.5381;2.1106,.0781,2.4476;.7021,-2.0614,.4949;.7489,-1.7377,-.423;-2.2055,.7888,2.0585;-2.2463,-.1192,1.6702;-3.0163,1.2326,1.7783;-1.9182,-1.0119,-1.7437;-.9548,-.8841,-1.8061;-2.2872,-.132,-1.8936;-.3168,1.9003,-1.4991;.1904,2.6331,-1.8725;.1144,1.0828,-1.8279;1.4136,-.7296,1.2807; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 629.8965516235 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) -0.0275076022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965353 0.000000 0.987365 1.564656 0.000000 3.942979 4.870892 4.085965 0.000000 5.002087 5.704198 4.352076 4.694578 0.000000 1.848124 2.482803 2.120910 3.381272 4.026964 0.000000 5.902339 6.786916 5.701447 3.365133 3.192206 4.524579 0.000000 5.385906 6.273617 5.333585 2.625534 3.666178 3.999703 0.978983 0.000000 3.997444 4.920527 4.038758 1.018751 4.952681 3.870149 4.000437 3.413925 0.000000 3.321903 4.179411 3.478236 1.653103 5.348597 3.608966 4.812982 4.184922 1.028874 0.000000 6.447978 7.279537 6.281641 4.145928 3.517116 4.896530 0.965414 1.545311 4.872645 5.644240 0.000000 4.083467 5.027451 3.874296 1.651170 4.235888 3.953424 3.708629 3.354517 1.022384 1.665949 4.639248 0.000000 4.299673 5.085642 3.737299 3.742062 0.965890 3.307010 2.718770 2.989084 4.023585 4.416628 3.220117 3.369563 0.000000 4.826049 5.665223 4.412551 3.450494 1.560489 3.609835 1.734759 2.116117 3.885663 4.462573 2.260547 3.329831 0.990415 0.000000 4.297854 5.150374 4.546980 1.559293 4.599628 3.093620 2.778632 1.829818 2.576245 3.053923 3.266177 3.015218 3.715305 3.209360 0.000000 4.768357 5.542708 5.174870 2.163656 5.515372 3.600514 3.494883 2.516846 3.142875 3.516834 3.835944 3.773699 4.649844 4.121258 0.965631 0.000000 2.813329 3.448222 2.957287 3.345684 3.611157 0.978720 3.802898 3.312398 4.015679 3.996301 4.051521 4.058993 2.924860 3.033910 2.679996 3.220952 0.000000 3.096940 3.801035 2.921621 3.392958 2.639922 1.542640 3.320674 3.053393 3.959169 4.068534 3.626384 3.759577 1.980542 2.217111 2.917503 3.659517 0.974413 0.000000 2.708576 3.324897 3.101176 2.986712 6.196267 3.675400 6.105380 5.442823 2.551344 1.523961 6.871201 3.056037 5.305252 5.539626 4.083899 4.391503 4.361444 4.611866 0.000000 1.728917 2.351709 2.203113 3.203187 5.723642 2.916148 5.993659 5.367325 2.963144 2.026591 6.695454 3.300265 4.876095 5.224489 4.052329 4.430108 3.721049 3.996514 0.988369 0.000000 3.167313 3.670071 3.386083 3.702528 6.590478 4.399394 6.745406 6.160738 3.061529 2.081370 7.560591 3.386167 5.751559 6.074603 4.936743 5.297755 5.130662 5.276829 0.965881 1.559502 0.000000 2.718202 3.231810 1.746890 4.547693 3.253898 3.140134 5.365935 5.295965 4.390541 4.132164 5.974203 3.816243 2.894609 3.790955 5.090348 5.914939 3.602527 3.063335 4.216864 3.543953 4.318359 0.000000 3.014720 3.682425 2.179234 4.060821 2.345150 2.856431 4.438107 4.435430 4.042951 3.996434 5.024179 3.412584 1.921774 2.826567 4.451708 5.330706 3.070099 2.354553 4.392918 3.786516 4.645192 0.973823 0.000000 3.184320 3.746082 2.262744 4.533588 3.632565 3.812638 5.571846 5.523384 4.169908 3.917250 6.285113 3.497909 3.246114 4.081064 5.340381 6.183095 4.285179 3.736095 4.058733 3.564052 3.984484 0.965881 1.532513 0.000000 4.621978 5.517350 4.084329 3.042080 3.430358 4.504307 3.787710 3.824846 2.573300 3.050579 4.705562 1.551174 2.802478 2.983142 4.091396 4.978926 4.550731 3.940676 4.178422 4.224462 4.298160 3.332469 2.873014 2.858006 0.000000 5.572307 6.476792 5.045901 3.512023 3.778782 5.343721 3.777868 3.960201 3.057806 3.711672 4.698068 2.095244 3.278782 3.267985 4.512352 5.373921 5.282441 4.638604 4.959272 5.105222 5.056880 4.212883 3.699478 3.712692 0.966210 0.000000 4.425761 5.309009 3.827825 3.170187 2.453375 4.030128 3.236210 3.388695 2.995230 3.466728 4.076516 2.055399 1.840935 2.120721 3.875568 4.824393 3.953028 3.214255 4.535694 4.388000 4.777880 2.919934 2.238771 2.692090 0.981043 1.552799 0.000000 3.607479 4.410050 3.871077 2.061665 4.186340 2.179003 3.024285 2.205676 2.983265 3.229572 3.411110 3.293407 3.324854 3.000190 0.994579 1.581135 1.702165 2.088227 4.001022 3.730808 4.870491 4.508560 3.893714 4.912079 4.199753 4.769318 3.825703 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:-2.4691,.5114,-1.1728;-3.2281,.8364,-1.6728;-2.1861,1.2495,-.5812;.3352,-1.8475,.2828;1.8982,2.5764,.1246;-.7962,.4225,-1.9532;3.2866,-.2862,-.1365;2.6721,-.9506,-.5098;-.1842,-1.7968,1.1578;-1.1833,-1.7216,.9239;3.9383,-.1248,-.8302;.1018,-.9451,1.6458;1.461,1.7159,.0885;2.1857,1.0493,-.0177;1.1474,-1.8075,-1.0476;1.1139,-2.6075,-1.5873;.1558,.41,-2.1799;.5663,1.0103,-1.5314;-2.6373,-1.6306,.4765;-2.6806,-.8487,-.1265;-3.2226,-1.4258,1.2171;-1.3341,2.3797,.4427;-.4011,2.146,.2902;-1.4884,2.1582,1.3701;.5119,.3711,2.3567;1.2233,.2067,2.9895;.8988,.9493,1.665;.7478,-1.0694,-1.5813; 0.8388607 0.6232085 0.5750499 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= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770322734402 -688.770322734 1 6.863453043204e+02 -2.872658331263e+03 8.676625526915e+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. PT1396S Tue Aug 1 12:45:35 2023 -19.17715 -19.14288 -19.14227 -19.13835 -19.13730 -19.13491 -19.13396 -19.13109 -19.12425 -1.08200 -1.03661 -1.03331 -1.03314 -1.02273 -1.02127 -1.01401 -1.01272 -1.00425 -0.57741 -0.57686 -0.55771 -0.55113 -0.54984 -0.54640 -0.54244 -0.53717 -0.53433 -0.52337 -0.44587 -0.44137 -0.42535 -0.41842 -0.41163 -0.40441 -0.40118 -0.39684 -0.38250 -0.34555 -0.34186 -0.33912 -0.33666 -0.33298 -0.33191 -0.32924 -0.32560 -0.00205 0.03210 0.04046 0.04903 0.06802 0.07553 0.07694 0.09501 0.10483 0.11935 0.12248 0.12987 0.13390 0.13915 0.14588 0.14652 0.15170 0.16667 0.16932 0.17501 0.17776 0.18620 0.18906 0.19040 0.19699 0.20663 0.21805 0.22521 0.22791 0.23075 0.23855 0.24360 0.24880 0.25539 0.26142 0.26649 0.27104 0.27839 0.28257 0.28616 0.29210 0.29501 0.30503 0.30648 0.31850 0.34003 0.36003 0.36678 0.39406 0.40804 0.41978 0.45009 0.46184 0.46603 0.48711 0.50245 0.50620 0.52575 0.53187 0.53744 0.54345 0.55744 0.55838 0.57049 0.58305 0.59093 0.60414 0.61602 0.62125 0.63254 0.64258 0.65663 0.67253 0.70702 0.91154 0.92248 0.94087 0.95095 0.95922 0.97426 0.97728 0.99810 1.00155 1.01963 1.03408 1.03532 1.03998 1.04744 1.05737 1.06379 1.07098 1.07495 1.08106 1.09146 1.10075 1.10550 1.11392 1.11985 1.12530 1.14182 1.14890 1.20179 1.20525 1.22462 1.26355 1.28149 1.28851 1.29539 1.30788 1.31382 1.32812 1.34275 1.35217 1.35523 1.37176 1.37782 1.38291 1.40931 1.41365 1.43725 1.45007 1.46308 1.47974 1.50035 1.52806 1.53468 1.54528 1.57864 1.59535 1.60037 1.60257 1.61083 1.64070 1.64292 1.65740 1.66269 1.68065 1.70533 1.71602 1.74041 1.75662 1.75842 1.79717 1.80118 1.82589 1.87029 1.88892 2.00428 2.01439 2.02401 2.03056 2.03682 2.04526 2.05540 2.17979 2.19798 2.24647 2.26797 2.28786 2.30009 2.31531 2.32230 2.36332 2.38024 2.40394 2.42557 2.46220 2.55815 2.58112 2.58161 2.59589 2.60963 2.62909 2.64943 2.68840 2.70395 2.70661 2.72095 2.74361 2.76165 2.78712 2.79440 2.81569 2.82646 2.83661 2.86283 3.05847 3.07418 3.08417 3.09750 3.10003 3.11262 3.11997 3.13410 3.14364 3.14944 3.15221 3.16464 3.17772 3.18225 3.18655 3.20548 3.27700 3.28132 3.28717 3.29277 3.29540 3.31689 3.32564 3.33884 3.34631 3.35586 3.53392 3.66556 3.67938 3.68300 3.70900 3.71057 3.72811 3.74205 3.77537 3.85935 3.86346 3.89641 3.90586 3.91464 3.92265 3.93380 3.94179 3.94300 3.98170 4.96063 4.98459 5.00173 5.01501 5.02838 5.03243 5.04784 5.05677 5.14232 5.36405 5.38184 5.39081 5.39304 5.43854 5.45251 5.45829 5.49289 5.63239 5.64465 5.65134 5.65392 5.65968 5.67157 5.72306 5.74336 5.75215 5.78076 49.85304 49.86966 49.88899 49.90530 49.91167 49.92401 49.92925 49.94382 49.96355 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 -0.755151 0.354364 0.425003 0.487883 0.341803 0.362982 -0.714648 0.386582 -0.646394 0.508357 0.328877 0.492733 -0.764944 0.442925 -0.742924 0.360280 -0.665589 0.324694 -0.732454 0.428195 0.331096 -0.675766 0.386234 0.313354 -0.697135 0.333834 0.386934 0.398875 1.00000 0.8686 0.5363 1.8662 2.1271 -29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051 14.4364 -7.7389 -6.6975 2.1276 -4.2308 6.1051 -24.4903 -8.2854 40.2076 37.2900 26.2610 -19.7618 -0.8549 -10.3394 -13.3802 19.5846 -872.8149 -770.3379 -625.2169 12.6366 -100.5315 32.7911 62.6262 53.3471 29.9049 -320.6150 -196.2274 -204.7687 -25.1505 -23.4805 -16.4120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF133 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7703227 RMSD=1.173e-09 Dipole=0.0477247,0.5780469,-0.6032907 Quadrupole=10.134734,-9.6899689,-0.4447651,-1.2092204,-3.8032028,-2.2843373 PG=C01 [X(H19O9)] 0 -2.0524909459 -1.6521866185 0.8945982144 0 -2.6807757762 -2.3574556195 1.0939970166 0 -2.1385847364 -1.4646926026 -0.0709710249 0 0.6541848921 1.1870516386 1.2942387197 0 1.1234107999 -0.8837101761 -2.8927453228 0 -0.2498981497 -2.0198071886 0.7183134545 0 3.1498245435 0.5141435152 -0.860546562 0 2.8465952377 0.4264213111 0.0661486213 0 -0.1001558176 1.8319475135 1.0641651707 0 -0.9724108914 1.4407127448 1.4445442065 0 3.923256305 -0.0594177742 -0.9302181357 0 -0.178799689 1.8753361366 0.0457339464 0 0.9288669332 -0.5587475979 -2.0042093676 0 1.7859093427 -0.2103039368 -1.6506727617 0 1.7947936212 0.152198984 1.5381365171 0 2.1106239925 0.0780634957 2.447640919 0 0.7020691252 -2.0613839426 0.4948812335 0 0.7488705092 -1.7377134848 -0.423011565 0 -2.2054830744 0.7887708206 2.0585167911 0 -2.2462765785 -0.1192220966 1.6702410223 0 -3.0162831086 1.2326147674 1.7782828498 0 -1.9181543475 -1.0119232047 -1.7437039793 0 -0.9547747607 -0.884089512 -1.8060656342 0 -2.2871677326 -0.13197947 -1.8935537998 0 -0.3168039984 1.9003251753 -1.499087182 0 0.1903634827 2.6330657878 -1.8724969838 0 0.1143796039 1.0827676734 -1.8279112243 0 1.4135872415 -0.7296090536 1.2806817208 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0525,-1.6522,.8946;-2.6808,-2.3575,1.094;-2.1386,-1.4647,-.071;.6542,1.1871,1.2942;1.1234,-.8837,-2.8927;-.2499,-2.0198,.7183;3.1498,.5141,-.8605;2.8466,.4264,.0661;-.1002,1.8319,1.0642;-.9724,1.4407,1.4445;3.9233,-.0594,-.9302;-.1788,1.8753,.0457;.9289,-.5587,-2.0042;1.7859,-.2103,-1.6507;1.7948,.1522,1.5381;2.1106,.0781,2.4476;.7021,-2.0614,.4949;.7489,-1.7377,-.423;-2.2055,.7888,2.0585;-2.2463,-.1192,1.6702;-3.0163,1.2326,1.7783;-1.9182,-1.0119,-1.7437;-.9548,-.8841,-1.8061;-2.2872,-.132,-1.8936;-.3168,1.9003,-1.4991;.1904,2.6331,-1.8725;.1144,1.0828,-1.8279;1.4136,-.7296,1.2807; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 629.8965516235 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) -0.0275076022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965353 0.000000 0.987365 1.564656 0.000000 3.942979 4.870892 4.085965 0.000000 5.002087 5.704198 4.352076 4.694578 0.000000 1.848124 2.482803 2.120910 3.381272 4.026964 0.000000 5.902339 6.786916 5.701447 3.365133 3.192206 4.524579 0.000000 5.385906 6.273617 5.333585 2.625534 3.666178 3.999703 0.978983 0.000000 3.997444 4.920527 4.038758 1.018751 4.952681 3.870149 4.000437 3.413925 0.000000 3.321903 4.179411 3.478236 1.653103 5.348597 3.608966 4.812982 4.184922 1.028874 0.000000 6.447978 7.279537 6.281641 4.145928 3.517116 4.896530 0.965414 1.545311 4.872645 5.644240 0.000000 4.083467 5.027451 3.874296 1.651170 4.235888 3.953424 3.708629 3.354517 1.022384 1.665949 4.639248 0.000000 4.299673 5.085642 3.737299 3.742062 0.965890 3.307010 2.718770 2.989084 4.023585 4.416628 3.220117 3.369563 0.000000 4.826049 5.665223 4.412551 3.450494 1.560489 3.609835 1.734759 2.116117 3.885663 4.462573 2.260547 3.329831 0.990415 0.000000 4.297854 5.150374 4.546980 1.559293 4.599628 3.093620 2.778632 1.829818 2.576245 3.053923 3.266177 3.015218 3.715305 3.209360 0.000000 4.768357 5.542708 5.174870 2.163656 5.515372 3.600514 3.494883 2.516846 3.142875 3.516834 3.835944 3.773699 4.649844 4.121258 0.965631 0.000000 2.813329 3.448222 2.957287 3.345684 3.611157 0.978720 3.802898 3.312398 4.015679 3.996301 4.051521 4.058993 2.924860 3.033910 2.679996 3.220952 0.000000 3.096940 3.801035 2.921621 3.392958 2.639922 1.542640 3.320674 3.053393 3.959169 4.068534 3.626384 3.759577 1.980542 2.217111 2.917503 3.659517 0.974413 0.000000 2.708576 3.324897 3.101176 2.986712 6.196267 3.675400 6.105380 5.442823 2.551344 1.523961 6.871201 3.056037 5.305252 5.539626 4.083899 4.391503 4.361444 4.611866 0.000000 1.728917 2.351709 2.203113 3.203187 5.723642 2.916148 5.993659 5.367325 2.963144 2.026591 6.695454 3.300265 4.876095 5.224489 4.052329 4.430108 3.721049 3.996514 0.988369 0.000000 3.167313 3.670071 3.386083 3.702528 6.590478 4.399394 6.745406 6.160738 3.061529 2.081370 7.560591 3.386167 5.751559 6.074603 4.936743 5.297755 5.130662 5.276829 0.965881 1.559502 0.000000 2.718202 3.231810 1.746890 4.547693 3.253898 3.140134 5.365935 5.295965 4.390541 4.132164 5.974203 3.816243 2.894609 3.790955 5.090348 5.914939 3.602527 3.063335 4.216864 3.543953 4.318359 0.000000 3.014720 3.682425 2.179234 4.060821 2.345150 2.856431 4.438107 4.435430 4.042951 3.996434 5.024179 3.412584 1.921774 2.826567 4.451708 5.330706 3.070099 2.354553 4.392918 3.786516 4.645192 0.973823 0.000000 3.184320 3.746082 2.262744 4.533588 3.632565 3.812638 5.571846 5.523384 4.169908 3.917250 6.285113 3.497909 3.246114 4.081064 5.340381 6.183095 4.285179 3.736095 4.058733 3.564052 3.984484 0.965881 1.532513 0.000000 4.621978 5.517350 4.084329 3.042080 3.430358 4.504307 3.787710 3.824846 2.573300 3.050579 4.705562 1.551174 2.802478 2.983142 4.091396 4.978926 4.550731 3.940676 4.178422 4.224462 4.298160 3.332469 2.873014 2.858006 0.000000 5.572307 6.476792 5.045901 3.512023 3.778782 5.343721 3.777868 3.960201 3.057806 3.711672 4.698068 2.095244 3.278782 3.267985 4.512352 5.373921 5.282441 4.638604 4.959272 5.105222 5.056880 4.212883 3.699478 3.712692 0.966210 0.000000 4.425761 5.309009 3.827825 3.170187 2.453375 4.030128 3.236210 3.388695 2.995230 3.466728 4.076516 2.055399 1.840935 2.120721 3.875568 4.824393 3.953028 3.214255 4.535694 4.388000 4.777880 2.919934 2.238771 2.692090 0.981043 1.552799 0.000000 3.607479 4.410050 3.871077 2.061665 4.186340 2.179003 3.024285 2.205676 2.983265 3.229572 3.411110 3.293407 3.324854 3.000190 0.994579 1.581135 1.702165 2.088227 4.001022 3.730808 4.870491 4.508560 3.893714 4.912079 4.199753 4.769318 3.825703 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:-2.4691,.5114,-1.1728;-3.2281,.8364,-1.6728;-2.1861,1.2495,-.5812;.3352,-1.8475,.2828;1.8982,2.5764,.1246;-.7962,.4225,-1.9532;3.2866,-.2862,-.1365;2.6721,-.9506,-.5098;-.1842,-1.7968,1.1578;-1.1833,-1.7216,.9239;3.9383,-.1248,-.8302;.1018,-.9451,1.6458;1.461,1.7159,.0885;2.1857,1.0493,-.0177;1.1474,-1.8075,-1.0476;1.1139,-2.6075,-1.5873;.1558,.41,-2.1799;.5663,1.0103,-1.5314;-2.6373,-1.6306,.4765;-2.6806,-.8487,-.1265;-3.2226,-1.4258,1.2171;-1.3341,2.3797,.4427;-.4011,2.146,.2902;-1.4884,2.1582,1.3701;.5119,.3711,2.3567;1.2233,.2067,2.9895;.8988,.9493,1.665;.7478,-1.0694,-1.5813; 0.8388607 0.6232085 0.5750499 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= 8.27D-05 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777722800815 -688.795078138459 -0.017355337644 -688.795145027641 -0.000066889182 -688.795157645826 -0.000012618185 -688.795164202551 -0.000006556725 -688.795164255065 -0.000000052514 -688.795164285976 -0.000000030911 -688.795164286079 -0.000000000103 -688.795164286197 -0.000000000118 -688.795164286 9 6.862849544946e+02 -2.872826704688e+03 8.678664343907e+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. PT1423.500S Tue Aug 1 12:48:33 2023 -19.17674 -19.14250 -19.14201 -19.13818 -19.13695 -19.13454 -19.13383 -19.13092 -19.12420 -1.08112 -1.03566 -1.03239 -1.03219 -1.02174 -1.02024 -1.01298 -1.01171 -1.00324 -0.57645 -0.57590 -0.55666 -0.55005 -0.54878 -0.54532 -0.54141 -0.53611 -0.53327 -0.52229 -0.44580 -0.44135 -0.42535 -0.41843 -0.41176 -0.40472 -0.40138 -0.39700 -0.38268 -0.34578 -0.34198 -0.33933 -0.33687 -0.33318 -0.33217 -0.32946 -0.32584 -0.00293 0.03059 0.03895 0.04758 0.06613 0.07371 0.07542 0.09376 0.10392 0.11831 0.12118 0.12825 0.13318 0.13796 0.14329 0.14508 0.15052 0.16447 0.16801 0.17308 0.17585 0.18345 0.18670 0.18852 0.19403 0.20359 0.21413 0.22134 0.22313 0.22658 0.23487 0.23993 0.24526 0.25267 0.25785 0.26068 0.26659 0.27530 0.27956 0.28046 0.28587 0.29270 0.29676 0.30402 0.31201 0.33159 0.34650 0.35729 0.38030 0.39533 0.40780 0.43819 0.44964 0.45301 0.46301 0.47701 0.48605 0.48877 0.49906 0.50638 0.51227 0.51532 0.52051 0.53439 0.53525 0.54041 0.54952 0.55371 0.57017 0.57499 0.57913 0.58498 0.58801 0.60178 0.62415 0.63552 0.64486 0.65411 0.67358 0.68007 0.69265 0.69868 0.71059 0.72662 0.73303 0.75550 0.76018 0.76660 0.77601 0.79852 0.81152 0.82771 0.82848 0.83397 0.83841 0.84460 0.85187 0.86088 0.86818 0.86885 0.87971 0.89280 0.89844 0.90543 0.90823 0.91729 0.92274 0.93477 0.93617 0.94236 0.95399 0.96523 0.96742 0.98100 0.98474 0.99313 0.99694 1.00826 1.01068 1.02643 1.03421 1.04100 1.04682 1.05001 1.06615 1.07209 1.07980 1.08592 1.09550 1.10134 1.11275 1.11395 1.12070 1.12474 1.13758 1.14802 1.15831 1.17715 1.18510 1.19245 1.19930 1.20368 1.22081 1.22958 1.23768 1.24896 1.25201 1.27148 1.28232 1.29786 1.30205 1.31400 1.32321 1.33538 1.33984 1.35606 1.36168 1.36484 1.38075 1.39827 1.40880 1.42048 1.42643 1.43810 1.45305 1.47008 1.47922 1.49893 1.52292 1.53170 1.54503 1.54916 1.55247 1.56074 1.56985 1.57955 1.58911 1.60099 1.61266 1.63438 1.64675 1.67027 1.68422 1.69957 1.70089 1.72063 1.73896 1.76638 1.78328 1.79884 1.81342 1.82875 1.86152 1.87790 1.90878 1.92704 1.94513 1.96714 2.00893 2.03512 2.05220 2.18216 2.19149 2.23084 2.24392 2.27837 2.29347 2.29874 2.32164 2.33286 2.36405 2.37646 2.69441 2.70381 2.71546 2.73804 2.76327 2.76826 2.77655 2.78060 2.79223 2.81372 2.84106 2.85252 2.87003 2.89516 2.90545 2.92569 2.96652 3.00302 3.03770 3.09094 3.10323 3.12256 3.13154 3.14240 3.17498 3.21566 3.21677 3.23129 3.24041 3.25312 3.26450 3.27515 3.29355 3.30062 3.30597 3.32654 3.33615 3.34948 3.35855 3.37417 3.38232 3.40731 3.41394 3.42316 3.43185 3.43691 3.44005 3.46608 3.47559 3.48409 3.49367 3.50532 3.51223 3.51955 3.52912 3.53919 3.54595 3.55607 3.56824 3.58460 3.59478 3.60476 3.62769 3.68080 3.74446 3.79279 3.79743 3.81298 3.84821 3.86960 3.90759 3.91839 3.94407 4.00825 4.01344 4.02217 4.02902 4.03674 4.05129 4.07537 4.09885 4.11915 4.13343 4.15096 4.16708 4.17875 4.19122 4.21041 4.21535 4.22278 4.23420 4.24677 4.29389 4.32536 4.33675 4.35479 4.36587 4.38196 4.39031 4.42037 4.43239 4.44791 4.61706 4.62684 4.63356 4.64179 4.64864 4.65119 4.67905 4.69686 4.76820 4.82371 4.83856 4.86319 4.86380 4.88380 4.89966 4.90558 4.91115 4.97343 4.99432 5.02949 5.03862 5.05315 5.05861 5.07200 5.08575 5.13147 5.14766 5.15692 5.15905 5.16215 5.17778 5.19473 5.20492 5.21734 5.24290 5.25888 5.26470 5.26570 5.28717 5.29744 5.30813 5.31806 5.32614 5.33688 5.34731 5.35899 5.37557 5.38620 5.39590 5.40243 5.41259 5.41985 5.42649 5.44307 5.45655 5.46020 5.47371 5.48351 5.50597 5.51623 5.53968 5.55183 5.56074 5.57734 5.58055 5.58685 5.59023 5.59517 5.60132 5.60488 5.60985 5.62401 5.65030 5.65524 5.68788 5.70198 5.72574 5.72893 5.73646 5.74251 5.74610 5.78772 5.78928 5.83155 5.85052 5.87089 5.91006 5.94174 5.95933 6.01154 6.74021 6.77307 6.92320 6.93762 6.95380 6.96260 6.97203 6.98166 6.99654 7.00157 7.00887 7.03193 7.03749 7.04274 7.06565 7.07695 7.09235 7.12163 7.15108 14.35961 14.36813 14.37218 14.37864 14.38566 14.38745 14.39054 14.39456 14.39566 14.40277 14.40810 14.41239 14.41738 14.42505 14.42764 14.43384 14.43814 14.44761 14.45371 14.46205 14.46910 14.48745 14.49873 14.51358 14.52709 14.53214 14.55427 14.65721 14.66422 14.67268 14.67500 14.68160 14.68810 14.70025 14.71242 14.85732 14.87824 15.02568 15.04004 15.04808 15.05270 15.06959 15.07860 15.08116 15.11735 49.98589 50.00567 50.01464 50.01909 50.03539 50.04333 50.05576 50.06872 50.09445 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 -0.776665 0.304733 0.490008 0.586711 0.287296 0.397793 -0.752135 0.431907 -0.856306 0.624947 0.295104 0.626781 -0.777850 0.504056 -0.773450 0.313694 -0.764254 0.364785 -0.810206 0.499589 0.298978 -0.719108 0.432162 0.294634 -0.768963 0.304268 0.459443 0.482051 1.00000 0.8080 0.4008 1.8654 2.0720 -29.0970 -50.4050 -49.5739 2.1472 -3.9957 5.8531 13.9283 -7.3797 -6.5486 2.1472 -3.9957 5.8531 -23.6526 -8.6006 39.2391 35.6354 25.5367 -19.0941 -1.1340 -10.5538 -12.9221 19.0439 -872.4161 -759.1279 -616.0596 14.1254 -95.5358 31.9602 60.5244 52.0118 28.6663 -316.9998 -195.9350 -204.4815 -25.3346 -23.6270 -16.3452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF133 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7951643 RMSD=4.374e-09 Dipole=0.0381235,0.6003341,-0.5501689 Quadrupole=9.7063307,-9.3512156,-0.3551152,-1.1279316,-3.7417156,-2.1601839 PG=C01 [X(H19O9)] 0 -2.0524909459 -1.6521866185 0.8945982144 0 -2.6807757762 -2.3574556195 1.0939970166 0 -2.1385847364 -1.4646926026 -0.0709710249 0 0.6541848921 1.1870516386 1.2942387197 0 1.1234107999 -0.8837101761 -2.8927453228 0 -0.2498981497 -2.0198071886 0.7183134545 0 3.1498245435 0.5141435152 -0.860546562 0 2.8465952377 0.4264213111 0.0661486213 0 -0.1001558176 1.8319475135 1.0641651707 0 -0.9724108914 1.4407127448 1.4445442065 0 3.923256305 -0.0594177742 -0.9302181357 0 -0.178799689 1.8753361366 0.0457339464 0 0.9288669332 -0.5587475979 -2.0042093676 0 1.7859093427 -0.2103039368 -1.6506727617 0 1.7947936212 0.152198984 1.5381365171 0 2.1106239925 0.0780634957 2.447640919 0 0.7020691252 -2.0613839426 0.4948812335 0 0.7488705092 -1.7377134848 -0.423011565 0 -2.2054830744 0.7887708206 2.0585167911 0 -2.2462765785 -0.1192220966 1.6702410223 0 -3.0162831086 1.2326147674 1.7782828498 0 -1.9181543475 -1.0119232047 -1.7437039793 0 -0.9547747607 -0.884089512 -1.8060656342 0 -2.2871677326 -0.13197947 -1.8935537998 0 -0.3168039984 1.9003251753 -1.499087182 0 0.1903634827 2.6330657878 -1.8724969838 0 0.1143796039 1.0827676734 -1.8279112243 0 1.4135872415 -0.7296090536 1.2806817208