Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF187 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:.1879,-2.4346,-.2318;1.0676,-2.0226,-.3246;-.1839,-2.0221,.5613;.5883,1.4622,.2882;3.2436,-1.3616,-1.0562;-3.6618,-2.1699,.47;3.5034,2.7117,1.7799;4.0865,3.2657,1.2505;-.4584,1.4866,.4822;-.7288,.6545,.9973;2.9285,3.3368,2.2335;-.9442,1.4491,-.4198;2.6719,-1.1776,-.3022;3.1664,-1.4874,.4651;1.9453,1.4658,-.0506;2.2591,.5407,-.1254;-3.4068,-1.2692,.2448;-2.9162,-1.3575,-.5959;-1.214,-.6697,1.6712;-1.3946,-.5958,2.6147;-2.0785,-.8875,1.2384;-1.6353,-1.3806,-1.8987;-.9015,-1.787,-1.3743;-1.7266,-1.906,-2.6997;-1.6425,1.3104,-1.7687;-2.5724,1.5187,-1.6218;-1.6268,.3371,-1.9232;2.5041,1.898,.6377; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228878/Gau-14636.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228878/" 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/ CONF187 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9759 0.9682 1.7063 1.8133 1.0647 1.3988 0.9639 0.9628 0.963 0.9628 1.722 1.0153 1.0252 1.5631 1.5253 0.964 1.776 0.9797 0.9863 0.9774 1.7021 1.8272 0.9634 0.991 0.9892 0.9622 1.7179 0.9641 0.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 104.1306 110.5886 98.1388 104.3007 104.9879 105.8309 109.5985 107.7349 106.8654 115.2213 108.299 104.2689 104.8864 113.6048 110.5417 109.0698 112.4415 106.5961 104.452 106.2592 97.5089 114.5435 105.5839 106.3224 98.466 122.2726 90.056 106.7028 114.4946 122.3088 106.6876 102.7712 104.629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 13 17 17 1 22 7 1 9 9 9 13 17 17 1 22 7 2 4 10 12 16 18 21 23 27 28 2 4 10 12 16 18 21 23 27 28 13 15 19 25 15 22 19 22 25 15 13 15 19 25 15 22 19 22 25 15 4 1 2 1 6 3 1 4 5 14 4 1 2 1 6 3 1 4 5 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9201 178.3466 176.752 174.9642 167.0659 171.7882 177.3457 179.2212 181.8061 174.1917 176.2968 185.2864 180.2026 181.8928 187.6826 174.1866 189.9438 190.4082 182.4454 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 10 20 10 20 23 24 27 23 24 27 12 26 12 26 12 26 -175.4345 67.0085 -49.6077 -72.3177 170.1253 53.5091 -137.5297 96.3496 -46.5165 -30.0975 -156.2181 60.9158 -134.6803 104.6824 -25.0787 -145.716 28.3296 -90.7661 -87.3638 153.5406 104.3607 -139.2867 -140.3614 -24.0088 -168.2121 82.3005 75.0665 -34.421 12.6731 134.2381 137.9903 -100.4447 -103.0674 18.4976 168.0136 -68.5008 61.539 -174.9754 -69.1753 45.7962 176.3682 37.2244 152.1959 -77.2321 72.097 -37.0674 -25.9104 -135.0748 -159.2998 91.5358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 597.5082459050 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= 1.70D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 74 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00117 0.00167 0.00182 0.00286 0.00321 0.00380 0.00548 0.00556 0.00704 0.00906 0.00995 0.01162 0.01243 0.01295 0.01557 0.01671 0.01938 0.02174 0.02312 0.02376 0.02674 0.03059 0.03401 0.03562 0.03769 0.04147 0.04372 0.04515 0.04857 0.05276 0.05523 0.05580 0.06027 0.06241 0.06421 0.06457 0.06638 0.06927 0.07004 0.07347 0.07473 0.07750 0.07879 0.08177 0.08658 0.09059 0.09295 0.09646 0.09898 0.10662 0.10980 0.11367 0.12214 0.12478 0.13638 0.15114 0.15574 0.24941 0.37013 0.39935 0.43614 0.46704 0.48126 0.48947 0.50274 0.50782 0.51668 0.52521 0.54261 0.54626 0.54740 0.54774 0.54859 0.55166 0.55505 0.59272 0.65522 -1.04297763e-04 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 A53 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 1.84707 1.84339 3.28614 3.47013 1.97805 2.76491 1.82677 1.82418 1.82616 1.82613 3.33561 1.91313 1.93192 2.99949 2.93452 1.82687 3.38409 1.85503 1.86081 1.85532 3.28109 3.40954 1.82425 1.87134 1.87052 1.82347 3.28930 1.82516 1.86471 1.84570 1.94053 1.70988 1.82727 1.90730 1.92429 1.90026 1.89323 1.86664 2.00851 1.98225 1.67467 1.83763 1.98127 1.98417 1.90135 1.93375 1.85867 1.83646 1.93661 1.70256 2.02531 1.87735 1.87006 1.75951 2.16364 1.62349 1.86721 1.88876 2.11874 1.92136 1.82604 1.84603 3.15045 3.16267 3.08749 3.08684 3.07694 2.92812 2.96521 3.02598 3.06432 3.16402 3.17168 3.11195 3.21440 3.13170 3.19456 3.30598 2.98424 3.32423 3.28527 3.13466 -2.50656 1.66024 -0.42306 -0.66837 -2.78475 1.41514 -2.47364 1.53720 -0.82851 -0.57435 -2.84670 1.07078 -2.33232 1.88327 -0.33714 -2.40474 0.86125 -1.18726 -1.16734 3.06734 1.62868 -2.55525 -2.63636 -0.53710 -2.70882 1.60421 1.54374 -0.42641 -0.28142 1.80606 1.81058 -2.38512 -2.35751 -0.27003 3.05097 -1.01652 1.16477 -2.90272 -1.41718 0.66345 2.97413 0.53727 2.61791 -1.35460 1.17332 -0.82900 -0.60268 -2.60500 -2.76295 1.51792 -0.00005 -0.00012 -0.00008 -0.00003 -0.00021 -0.00001 -0.00004 -0.00003 -0.00012 -0.00010 0.00004 0.00004 -0.00019 -0.00014 0.00000 -0.00001 -0.00004 -0.00014 -0.00008 -0.00006 0.00011 0.00006 0.00006 0.00001 -0.00006 0.00004 0.00002 0.00005 0.00014 -0.00001 -0.00010 0.00006 -0.00007 0.00014 -0.00003 0.00001 0.00008 -0.00007 -0.00010 0.00008 0.00006 -0.00000 -0.00004 -0.00000 0.00005 0.00006 -0.00005 0.00009 0.00002 -0.00002 0.00006 -0.00000 -0.00007 0.00005 0.00003 -0.00004 -0.00007 0.00002 0.00003 0.00005 0.00002 -0.00006 0.00003 0.00011 0.00003 -0.00006 -0.00016 -0.00006 -0.00009 -0.00001 -0.00006 -0.00008 -0.00008 -0.00009 -0.00010 0.00013 -0.00009 -0.00011 -0.00000 -0.00010 0.00006 0.00001 0.00001 0.00004 -0.00002 0.00005 0.00008 0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00000 0.00004 -0.00001 0.00004 0.00000 0.00005 0.00001 -0.00000 -0.00005 0.00008 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00010 -0.00009 -0.00009 -0.00008 -0.00001 0.00005 -0.00009 -0.00003 0.00002 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00013 0.00014 0.00011 0.00010 0.00011 0.00008 0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00003 0.00008 0.00008 0.00008 0.00009 0.00010 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00010 -0.00011 -0.00014 -0.00015 -0.00014 -0.00015 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00006 -0.00005 -0.00008 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00013 0.00014 0.00011 0.00010 0.00011 0.00008 0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00003 0.00008 0.00008 0.00008 0.00009 0.00010 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00010 -0.00011 -0.00014 -0.00015 -0.00014 -0.00015 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00006 -0.00005 -0.00008 -0.00001 -0.00004 1.84706 1.84339 3.28615 3.47013 1.97805 2.76491 1.82678 1.82418 1.82616 1.82613 3.33562 1.91313 1.93192 2.99949 2.93453 1.82687 3.38408 1.85503 1.86080 1.85532 3.28111 3.40953 1.82425 1.87134 1.87052 1.82347 3.28931 1.82516 1.86471 1.84570 1.94049 1.70986 1.82727 1.90729 1.92430 1.90025 1.89323 1.86664 2.00848 1.98227 1.67467 1.83763 1.98125 1.98419 1.90134 1.93375 1.85867 1.83647 1.93661 1.70255 2.02531 1.87735 1.87006 1.75953 2.16364 1.62351 1.86720 1.88873 2.11874 1.92138 1.82605 1.84603 3.15047 3.16267 3.08747 3.08682 3.07692 2.92810 2.96522 3.02598 3.06434 3.16401 3.17166 3.11194 3.21439 3.13171 3.19456 3.30597 2.98423 3.32421 3.28527 3.13467 -2.50643 1.66037 -0.42295 -0.66826 -2.78465 1.41521 -2.47362 1.53720 -0.82846 -0.57435 -2.84672 1.07080 -2.33223 1.88335 -0.33706 -2.40466 0.86134 -1.18716 -1.16724 3.06744 1.62864 -2.55528 -2.63640 -0.53714 -2.70879 1.60424 1.54380 -0.42636 -0.28152 1.80595 1.81044 -2.38527 -2.35765 -0.27018 3.05101 -1.01649 1.16480 -2.90270 -1.41720 0.66344 2.97414 0.53726 2.61789 -1.35459 1.17329 -0.82906 -0.60273 -2.60508 -2.76296 1.51788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000066 0.000399 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.055465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9774 0.9755 1.739 1.8363 1.0467 1.4631 0.9667 0.9653 0.9664 0.9663 1.7651 1.0124 1.0223 1.5873 1.5529 0.9667 1.7908 0.9816 0.9847 0.9818 1.7363 1.8043 0.9654 0.9903 0.9898 0.9649 1.7406 0.9658 0.9868 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.7507 111.1844 97.9687 104.6949 109.28 110.2535 108.8768 108.4738 106.9508 115.079 113.5744 95.9514 105.2886 113.5186 113.6847 108.9393 110.7958 106.494 105.2213 110.9594 97.5493 116.0416 107.5645 107.1466 100.8127 123.9674 93.0189 106.9834 108.2178 121.3951 110.0857 104.6242 105.7698 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 17 1 22 7 1 9 9 9 13 17 17 1 22 2 4 10 12 16 18 21 23 27 28 2 4 10 12 16 18 21 23 27 13 15 19 25 15 22 19 22 25 15 13 15 19 25 15 22 19 22 25 4 1 2 1 6 3 1 4 5 14 4 1 2 1 6 3 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.5075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 181.2075 176.9004 176.8627 176.2957 167.7687 169.894 173.3759 175.5728 181.2852 181.7239 178.3014 184.1718 179.4334 183.0349 189.4185 170.9845 190.4644 188.232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 10 20 10 20 23 24 27 23 24 27 12 26 12 26 12 -143.6153 95.1245 -24.2395 -38.2945 -159.5547 81.0813 -141.7289 88.0751 -47.4699 -32.9079 -163.1039 61.3511 -133.6319 107.9033 -19.3167 -137.7815 49.3457 -68.025 -66.8837 175.7456 93.3163 -146.4049 -151.0521 -30.7734 -155.2041 91.9147 88.4499 -24.4313 -16.124 103.4799 103.7386 -136.6575 -135.0756 -15.4717 174.808 -58.2421 66.7367 -166.3134 -81.1987 38.013 170.4053 30.7834 149.995 -77.6127 67.2262 -47.4983 -34.531 -149.2555 -158.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0245254936 PCM SMD-Coulomb. 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3.532061 5.248902 8.463231 0.000000 6.608009 5.945650 6.207502 4.149152 5.651082 9.345177 0.966363 0.000000 3.832711 3.741511 3.230596 1.046739 4.742257 4.962636 4.328231 4.990344 0.000000 3.274072 3.382973 2.508734 1.675197 4.874509 4.208474 4.515825 5.307816 1.012385 0.000000 6.121635 5.652753 5.528242 3.631052 5.978941 8.327867 0.966345 1.530183 4.243046 4.390124 0.000000 3.825465 3.784620 3.398123 1.678986 4.670930 4.731886 5.189641 5.794483 1.022329 1.635110 5.187643 0.000000 2.813441 1.836315 3.230615 3.477729 0.966688 6.814788 4.522419 5.032669 4.238242 4.255380 5.217946 4.346113 0.000000 3.325135 2.393036 3.734207 4.171206 1.536851 7.449437 4.484855 4.957583 4.980187 4.928450 5.258459 5.203206 0.966740 0.000000 4.119221 3.449987 3.869120 1.463125 3.271169 6.924005 2.749654 3.201524 2.509461 3.010656 3.208713 2.983286 2.770212 3.301623 0.000000 3.494597 2.694601 3.436125 2.009146 2.350103 6.797619 3.182804 3.678506 2.981661 3.276319 3.784021 3.314484 1.790781 2.352097 0.981638 0.000000 3.892285 4.677446 3.425230 4.897108 6.715566 0.965316 7.816575 8.664503 4.090251 3.417466 7.678697 3.808618 6.297449 7.000357 6.160582 6.109348 0.000000 3.365169 4.122370 3.112552 4.686885 6.032151 1.547065 7.761199 8.577715 3.990974 3.428082 7.739273 3.542966 5.718614 6.466891 5.847801 5.694964 0.981794 0.000000 2.831804 3.317139 1.885573 3.101926 5.399484 3.222514 5.278094 6.184861 2.597209 1.587264 5.128837 3.013511 4.686151 5.214767 4.190277 4.195480 2.709817 2.929712 0.000000 3.587819 4.051405 2.619653 3.649245 6.129445 3.617636 5.271880 6.204229 3.167363 2.190140 4.987985 3.751320 5.340418 5.757429 4.679123 4.762943 3.245231 3.670619 0.965351 0.000000 3.088380 3.750775 2.287309 3.715992 5.889730 2.268385 6.222705 7.110685 3.029084 2.109202 6.060176 3.167109 5.278674 5.880378 4.917494 4.906464 1.736279 2.103925 0.990272 1.573597 0.000000 2.715079 3.225003 2.942960 4.360129 4.666475 3.251713 7.507940 8.233466 3.980411 3.695427 7.698658 3.329821 4.586352 5.407853 5.209781 4.867789 2.763724 1.804252 3.651433 4.579767 3.220788 0.000000 1.738952 2.282050 2.108517 4.003955 3.967366 3.477513 6.866409 7.618124 3.795293 3.407749 7.115448 3.347405 3.784693 4.542970 4.698911 4.237099 3.054927 2.214762 3.234826 4.159815 3.021320 0.989835 0.000000 3.231157 3.703616 3.663325 5.196860 4.900080 3.777300 8.290396 8.989632 4.886519 4.644801 8.541995 4.184958 4.972015 5.764305 5.921620 5.492607 3.455936 2.476266 4.560703 5.475082 4.106508 0.964940 1.571260 0.000000 4.231034 4.269453 4.082917 3.067678 4.932826 4.735851 6.584892 7.129394 2.574259 3.005171 6.669911 1.552884 4.880613 5.827416 4.099503 4.239046 3.834481 3.312648 4.031432 4.881488 3.864293 2.719200 3.130703 3.360507 0.000000 4.969587 5.118643 4.740224 3.736304 5.897395 4.672765 7.245167 7.788358 3.053136 3.444060 7.228605 2.091514 5.829702 6.769696 4.889784 5.122337 3.761148 3.374511 4.392851 5.169138 4.070399 3.162524 3.751299 3.762925 0.965832 0.000000 3.591070 3.772712 3.560207 3.431164 4.705462 4.085966 6.899248 7.518806 2.962364 3.097659 7.030156 2.039339 4.658455 5.593723 4.419421 4.359049 3.268983 2.572137 3.766156 4.684971 3.482115 1.740624 2.255399 2.389729 0.986761 1.557097 0.000000 4.599929 3.944824 4.250366 2.033074 3.861957 7.397922 1.765130 2.275077 3.010681 3.380310 2.287021 3.697452 3.231085 3.516937 0.984696 1.575473 6.675004 6.466588 4.420251 4.723076 5.262172 5.989045 5.412794 6.735434 4.962621 5.699390 5.279824 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:.6728,1.551,1.3655;-.1589,1.8619,.9568;.5482,.5971,1.5267;-1.2015,-.8166,-.8466;-1.5559,3.1574,-.52;3.979,-1.0273,1.5694;-4.4246,-1.101,.5697;-5.2424,-1.0868,.0551;-.3436,-1.4162,-.8372;.0559,-1.4018,.0929;-4.2429,-2.0388,.7155;.3484,-1.0016,-1.4652;-1.6912,2.4779,.154;-2.3272,2.8579,.7751;-2.3991,.0213,-.913;-2.1978,.8967,-.517;3.3874,-1.1851,.8231;3.2943,-.3144,.3793;.7667,-1.2757,1.5065;.53,-1.9445,2.1611;1.7432,-1.3459,1.3573;2.6621,1.163,-.4411;1.946,1.4321,.187;3.192,1.9498,-.6182;1.4234,-.3198,-2.3545;2.0472,-.9789,-2.6851;1.9378,.2479,-1.7325;-3.1278,-.3673,-.3766; 0.9490705 0.4401882 0.4117582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -1.16924844e+00 8.45444485e-01 7.03759472e-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 -0.000830162 -0.002227094 -0.001614479 0.002630968 0.000898298 0.000006145 -0.002157742 0.002464484 0.003707255 -0.002915161 0.000369071 0.000306300 0.001557829 -0.000403585 -0.002676965 -0.001767928 -0.002523201 0.001082112 -0.000119346 -0.002844540 0.000227985 0.002906857 0.001804001 -0.001585139 0.000417729 0.000517948 0.000255296 0.000535202 0.001197006 -0.000532442 -0.002122281 0.002188505 0.002568801 0.000706469 -0.000118499 0.001839576 -0.001848455 0.000975025 -0.000357684 0.001363543 -0.000755480 0.002709356 0.001686650 0.000828568 -0.001021583 0.000611308 -0.002205763 -0.000512718 -0.001208141 0.001903138 0.000892284 0.001880249 0.000097904 -0.003130202 0.001504617 -0.001971657 -0.001262377 0.000100382 0.000160083 0.002348212 -0.000417709 -0.000379468 0.000091993 -0.001374286 0.001423244 0.000557424 0.000854766 -0.000816343 0.000454494 -0.000392220 -0.001286488 -0.002364135 0.000302333 0.001121860 -0.001213752 -0.002336712 0.001375583 -0.000449591 -0.000005937 -0.001981436 -0.000198941 0.000437179 0.000188837 -0.000127227 0.003707255 0.001540247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766761316314 -688.766762269519 -0.000000953205 -688.766762275952 -0.000000006433 -688.766762277652 -0.000000001699 -688.766762278126 -0.000000000475 -688.766762278143 -0.000000000017 -688.766762278 6 6.863481806158e+02 -2.807853705523e+03 8.362258407418e+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) PT37052.400S Tue Aug 1 13:12:24 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 -0.685836 0.402006 0.319125 0.548802 0.330148 0.321825 -0.633743 0.325714 -0.729469 0.491547 0.323303 0.498544 -0.637743 0.322442 -0.862834 0.450365 -0.712320 0.401986 -0.757069 0.354945 0.433834 -0.753236 0.388305 0.353475 -0.703232 0.313546 0.422819 0.472748 1.00000 -19.17180 -19.14923 -19.14152 -19.14074 -19.13670 -19.13382 -19.12931 -19.12898 -19.11973 -1.07670 -1.03847 -1.03339 -1.03009 -1.02898 -1.01716 -1.01285 -1.01068 -1.00124 -0.57494 -0.57076 -0.55635 -0.54995 -0.54730 -0.54330 -0.54224 -0.53968 -0.53448 -0.52787 -0.44761 -0.44318 -0.43316 -0.41658 -0.40824 -0.40049 -0.39443 -0.39003 -0.37802 -0.34505 -0.34294 -0.33877 -0.33688 -0.33405 -0.33131 -0.32825 -0.32249 0.00059 0.02464 0.03607 0.04845 0.05867 0.07135 0.09171 0.09839 0.10170 0.10565 0.11196 0.12306 0.12829 0.13359 0.13853 0.14686 0.14997 0.15083 0.15888 0.17107 0.17561 0.17942 0.18475 0.19058 0.19578 0.20081 0.20469 0.21281 0.22212 0.22635 0.23276 0.24332 0.24431 0.25216 0.25586 0.26084 0.26215 0.27345 0.27451 0.27888 0.28122 0.29481 0.29607 0.30331 0.31067 0.31788 0.33455 0.34276 0.36388 0.38154 0.40346 0.43504 0.44602 0.45473 0.48097 0.48262 0.49979 0.50093 0.50752 0.52785 0.53232 0.54124 0.55040 0.56210 0.56942 0.57980 0.59963 0.60579 0.63231 0.64015 0.64640 0.66316 0.68125 0.68748 0.89523 0.91913 0.92754 0.93950 0.94462 0.95978 0.96616 0.98676 0.99657 1.01115 1.02097 1.02848 1.02938 1.03798 1.04610 1.05693 1.06066 1.06927 1.07059 1.07886 1.08606 1.09153 1.09983 1.10514 1.10840 1.13246 1.15410 1.18137 1.20730 1.23880 1.25312 1.25702 1.26509 1.27638 1.27929 1.28938 1.29700 1.31995 1.33330 1.34660 1.35838 1.36572 1.37166 1.37309 1.38989 1.40323 1.42106 1.43993 1.45475 1.46911 1.47633 1.52865 1.53272 1.54298 1.56302 1.58170 1.60549 1.60966 1.62393 1.62830 1.64582 1.64935 1.66289 1.70062 1.70669 1.71951 1.75856 1.76978 1.77468 1.81674 1.84093 1.86694 1.91688 1.96706 1.97275 2.01175 2.02277 2.04316 2.05735 2.08133 2.09200 2.12404 2.19937 2.22506 2.22877 2.26218 2.28413 2.30768 2.33664 2.35961 2.38696 2.40636 2.44052 2.55269 2.55544 2.56006 2.56250 2.56600 2.60789 2.61337 2.64499 2.68285 2.69878 2.70787 2.72605 2.74627 2.76576 2.78335 2.79227 2.83586 2.86159 2.88484 3.07009 3.07578 3.08453 3.09760 3.10500 3.11034 3.11684 3.12920 3.13610 3.14049 3.16026 3.16327 3.17266 3.17630 3.19199 3.24318 3.27090 3.28301 3.28898 3.29440 3.30076 3.30943 3.31788 3.31908 3.33476 3.34847 3.52035 3.66192 3.67440 3.68187 3.69547 3.70687 3.71538 3.72884 3.75545 3.85020 3.86596 3.88249 3.89482 3.90216 3.91560 3.92951 3.93703 3.94002 3.95091 4.96015 4.97011 4.98715 4.99531 5.01064 5.01707 5.03154 5.03243 5.13320 5.36137 5.37142 5.37602 5.39396 5.40102 5.43896 5.46960 5.49002 5.58894 5.59513 5.62673 5.64891 5.66432 5.67447 5.70598 5.72865 5.75783 5.79958 49.84696 49.86145 49.87203 49.87468 49.89730 49.92067 49.92486 49.93414 49.96862 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 -0.721361 0.408156 0.341369 0.548032 0.325902 0.328025 -0.643005 0.327826 -0.694596 0.491526 0.324678 0.491283 -0.646145 0.329264 -0.847421 0.440430 -0.723278 0.397943 -0.747096 0.362963 0.420094 -0.736603 0.384421 0.356579 -0.720477 0.322515 0.424918 0.454056 1.00000 -9.54954713e-01 2.47125005e-01 6.77255287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4273 0.6281 1.7214 3.0413 -7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600 24.0448 1.0084 -25.0531 4.1387 -1.4292 -8.6600 -91.7161 49.6574 15.5492 -57.1737 -11.5855 4.4091 33.2882 -29.9934 2.3337 -8.6589 -968.4368 -471.3595 -555.6508 319.6470 124.1954 -21.7372 -71.6606 -8.4184 -24.1650 -228.9012 -382.1490 -167.6838 -16.6907 -47.2066 -61.6958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7667623 3.582E-9 1.243E-4 10.3668471,-7.1542329,-3.2126142,9.9258709,2.4082377,14.0279075 C01 [X(H19O9)] 0.987853 -0.1604641 0.6558062 -0.000046061 0.000128565 0.000086585 -0.000090138 0.000024649 -0.000159845 0.000065181 -0.000079189 -0.000078066 -0.000193847 -0.000019478 0.000072514 -0.000182825 0.000014820 -0.000005955 -0.000049750 0.000057727 0.000017465 0.000097009 0.000077103 -0.000048708 -0.000096419 -0.000035730 0.000120986 0.000341749 0.000065664 -0.000365033 -0.000102325 -0.000209197 -0.000006311 0.000078580 -0.000041852 -0.000066905 -0.000097457 0.000037486 0.000262644 0.000031257 -0.000030122 0.000294344 0.000083214 0.000023648 -0.000167939 0.000010314 -0.000157490 0.000161575 0.000129101 0.000184931 -0.000124435 0.000024319 -0.000300624 -0.000063204 -0.000089038 0.000252882 0.000011174 0.000184474 0.000149162 -0.000114522 -0.000082460 -0.000043355 0.000058888 0.000034941 0.000058903 0.000139024 -0.000052915 0.000072731 0.000020048 0.000025195 -0.000101046 -0.000028767 0.000155101 -0.000087690 0.000019458 0.000165359 0.000170977 0.000080316 -0.000075596 -0.000037214 -0.000024488 -0.000120445 -0.000108379 -0.000048176 -0.000146519 -0.000067881 -0.000042667 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:.3052,-2.1646,.0512;1.1528,-1.7608,-.2207;-.0615,-1.5748,.7362;.5807,1.5682,.102;2.9202,-1.1158,-1.7278;-3.8321,-2.0142,.7446;3.2945,2.2981,2.2416;3.9733,2.9573,2.0452;-.4603,1.5875,.2094;-.7395,.8388,.831;2.6718,2.7534,2.8236;-.8836,1.3929,-.7006;2.7333,-1.0153,-.7847;3.5109,-1.3686,-.3317;2.0311,1.5729,-.0904;2.3261,.6632,-.3117;-3.4492,-1.1983,.3988;-2.9549,-1.4664,-.406;-1.2,-.4136,1.6906;-1.2955,-.2644,2.6395;-2.0843,-.701,1.3498;-1.7127,-1.6739,-1.6979;-.922,-1.923,-1.157;-1.7802,-2.3193,-2.4121;-1.5167,1.013,-2.0667;-2.4074,1.3805,-2.1331;-1.633,.0341,-2.0238;2.4935,1.822,.7425; Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF187 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:.3052,-2.1646,.0512;1.1528,-1.7608,-.2207;-.0615,-1.5748,.7362;.5807,1.5682,.102;2.9202,-1.1158,-1.7278;-3.8321,-2.0142,.7446;3.2945,2.2981,2.2416;3.9733,2.9573,2.0452;-.4603,1.5876,.2094;-.7395,.8388,.831;2.6718,2.7534,2.8236;-.8836,1.3929,-.7006;2.7333,-1.0153,-.7847;3.5109,-1.3686,-.3317;2.0311,1.5729,-.0904;2.3261,.6632,-.3117;-3.4492,-1.1983,.3988;-2.9549,-1.4664,-.406;-1.2,-.4136,1.6905;-1.2955,-.2644,2.6395;-2.0843,-.701,1.3498;-1.7127,-1.6739,-1.6979;-.922,-1.923,-1.157;-1.7802,-2.3193,-2.4121;-1.5167,1.013,-2.0667;-2.4074,1.3805,-2.1331;-1.633,.0341,-2.0238;2.4935,1.822,.7425; Optimization basicity/ CONF187 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/CONF187/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9774 0.9755 1.739 1.8363 1.0467 1.4631 0.9667 0.9653 0.9664 0.9663 1.7651 1.0124 1.0223 1.5873 1.5529 0.9667 1.7908 0.9816 0.9847 0.9818 1.7363 1.8043 0.9654 0.9903 0.9898 0.9649 1.7406 0.9658 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.7507 111.1844 97.9687 104.6949 109.28 110.2535 108.8768 108.4738 106.9508 115.079 113.5744 95.9514 105.2886 113.5186 113.6847 108.9393 110.7958 106.494 105.2213 110.9594 97.5493 116.0416 107.5645 107.1466 100.8127 123.9674 93.0189 106.9834 108.2178 121.3951 110.0857 104.6242 105.7698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 13 17 17 1 22 7 1 9 9 9 13 17 17 1 22 7 2 4 10 12 16 18 21 23 27 28 2 4 10 12 16 18 21 23 27 28 13 15 19 25 15 22 19 22 25 15 13 15 19 25 15 22 19 22 25 15 4 1 2 1 6 3 1 4 5 14 4 1 2 1 6 3 1 4 5 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.5075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2075 176.9004 176.8627 176.2957 167.7687 169.894 173.3759 175.5728 181.2852 181.7239 178.3014 184.1718 179.4334 183.0349 189.4185 170.9845 190.4644 188.232 179.6027 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 10 20 10 20 23 24 27 23 24 27 12 26 12 26 12 26 -143.6153 95.1245 -24.2395 -38.2945 -159.5547 81.0813 -141.7289 88.0751 -47.4699 -32.9079 -163.1039 61.3511 -133.6319 107.9033 -19.3167 -137.7815 49.3457 -68.025 -66.8837 175.7456 93.3163 -146.4049 -151.0521 -30.7734 -155.2041 91.9147 88.4499 -24.4313 -16.124 103.4799 103.7386 -136.6575 -135.0756 -15.4717 174.808 -58.2421 66.7367 -166.3134 -81.1987 38.013 170.4053 30.7834 149.995 -77.6127 67.2262 -47.4983 -34.531 -149.2555 -158.3053 86.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00038 0.00080 0.00093 0.00129 0.00215 0.00248 0.00321 0.00338 0.00364 0.00380 0.00399 0.00498 0.00585 0.00658 0.00705 0.00745 0.00758 0.00889 0.00922 0.00992 0.01056 0.01114 0.01223 0.01229 0.01312 0.01328 0.01378 0.01428 0.01453 0.01510 0.01642 0.01652 0.01713 0.01886 0.01892 0.01940 0.02006 0.02121 0.02182 0.02267 0.02289 0.02586 0.02908 0.03128 0.03318 0.03693 0.04216 0.04342 0.05289 0.05870 0.06180 0.06283 0.06481 0.06675 0.06731 0.07581 0.08265 0.15640 0.31517 0.34253 0.36809 0.42599 0.43340 0.43870 0.45763 0.45908 0.46241 0.47057 0.47790 0.52161 0.52240 0.52462 0.52472 0.52487 0.52618 0.52731 0.52829 Angle between NR and scaled steps= 2.60 degrees. Angle between quadratic step and forces= 75.49 degrees. 1 2 3 4 0.04755866 0.00245731 0.00000731 0.00000001 0.00238754 0.00012232 0.00012221 0.00012221 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 A53 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 1.84707 1.84339 3.28614 3.47013 1.97805 2.76491 1.82677 1.82418 1.82616 1.82613 3.33561 1.91313 1.93192 2.99949 2.93452 1.82687 3.38409 1.85503 1.86081 1.85532 3.28109 3.40954 1.82425 1.87134 1.87052 1.82347 3.28930 1.82516 1.86471 1.84570 1.94053 1.70988 1.82727 1.90730 1.92429 1.90026 1.89323 1.86664 2.00851 1.98225 1.67467 1.83763 1.98127 1.98417 1.90135 1.93375 1.85867 1.83646 1.93661 1.70256 2.02531 1.87735 1.87006 1.75951 2.16364 1.62349 1.86721 1.88876 2.11874 1.92136 1.82604 1.84603 3.15045 3.16267 3.08749 3.08684 3.07694 2.92812 2.96521 3.02598 3.06432 3.16402 3.17168 3.11195 3.21440 3.13170 3.19456 3.30598 2.98424 3.32423 3.28527 3.13466 -2.50656 1.66024 -0.42306 -0.66837 -2.78475 1.41514 -2.47364 1.53720 -0.82851 -0.57435 -2.84670 1.07078 -2.33232 1.88327 -0.33714 -2.40474 0.86125 -1.18726 -1.16734 3.06734 1.62868 -2.55525 -2.63636 -0.53710 -2.70882 1.60421 1.54374 -0.42641 -0.28142 1.80606 1.81058 -2.38512 -2.35751 -0.27003 3.05097 -1.01652 1.16477 -2.90272 -1.41718 0.66345 2.97413 0.53727 2.61791 -1.35460 1.17332 -0.82900 -0.60268 -2.60500 -2.76295 1.51792 -0.00005 -0.00012 -0.00008 -0.00003 -0.00021 -0.00001 -0.00004 -0.00003 -0.00012 -0.00010 0.00004 0.00004 -0.00019 -0.00014 0.00000 -0.00001 -0.00004 -0.00014 -0.00008 -0.00006 0.00011 0.00006 0.00006 0.00001 -0.00006 0.00004 0.00002 0.00005 0.00014 -0.00001 -0.00010 0.00006 -0.00007 0.00014 -0.00003 0.00001 0.00008 -0.00007 -0.00010 0.00008 0.00006 -0.00000 -0.00004 -0.00000 0.00005 0.00006 -0.00005 0.00009 0.00002 -0.00002 0.00006 -0.00000 -0.00007 0.00005 0.00003 -0.00004 -0.00007 0.00002 0.00003 0.00005 0.00002 -0.00006 0.00003 0.00011 0.00003 -0.00006 -0.00016 -0.00006 -0.00009 -0.00001 -0.00006 -0.00008 -0.00008 -0.00009 -0.00010 0.00013 -0.00009 -0.00011 -0.00000 -0.00010 0.00006 0.00001 0.00001 0.00004 -0.00002 0.00005 0.00008 0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00000 0.00004 -0.00001 0.00004 0.00000 0.00005 0.00001 -0.00000 -0.00005 0.00008 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00010 -0.00009 -0.00009 -0.00008 -0.00001 0.00005 -0.00009 -0.00003 0.00002 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00057 -0.00675 -0.00525 -0.00135 0.00122 -0.00013 -0.00012 -0.00039 -0.00050 -0.00357 0.00132 -0.00151 -0.00823 0.00334 -0.00025 -0.00391 -0.00024 -0.00038 -0.00053 0.00561 0.00539 0.00017 -0.00040 0.00056 0.00009 0.00256 0.00007 0.00016 0.00094 -0.01430 0.00319 0.00175 0.01232 0.03747 -0.00003 0.00300 -0.00046 -0.01789 0.01133 0.00010 -0.00041 0.00468 0.00241 0.00053 0.00950 -0.00200 0.00067 0.00732 0.00369 0.00242 0.00381 -0.00082 -0.00735 0.00589 0.00186 -0.00278 -0.00344 0.00362 0.00461 0.00378 -0.00013 0.00414 -0.00010 -0.00036 -0.00374 -0.01115 -0.00495 -0.00139 0.00015 -0.00213 -0.02240 0.00239 -0.00027 -0.00691 0.00166 -0.01476 -0.01187 0.00014 -0.01012 0.00140 0.02182 0.02945 0.03649 0.02861 0.02866 0.03570 0.02782 -0.00509 -0.00846 -0.00383 -0.00486 -0.00824 -0.00361 0.10876 0.10191 0.14113 0.13428 0.04092 0.03744 0.03983 0.03635 -0.00464 -0.00046 -0.00060 0.00357 0.00742 0.00360 0.00753 0.00370 -0.03637 -0.03304 -0.05564 -0.05231 -0.04738 -0.04404 -0.01214 -0.00665 -0.01570 -0.01021 -0.00334 -0.01495 -0.00021 0.00483 -0.00677 0.00797 -0.00558 -0.01285 0.00177 -0.00551 0.00793 0.00065 0.00018 -0.00057 -0.00671 -0.00525 -0.00136 0.00120 -0.00013 -0.00012 -0.00039 -0.00050 -0.00357 0.00132 -0.00154 -0.00823 0.00331 -0.00025 -0.00392 -0.00024 -0.00038 -0.00052 0.00560 0.00540 0.00017 -0.00041 0.00059 0.00009 0.00257 0.00007 0.00016 0.00094 -0.01431 0.00327 0.00089 0.01188 0.03705 -0.00007 0.00299 -0.00043 -0.01780 0.01142 -0.00003 -0.00047 0.00469 0.00238 0.00043 0.00948 -0.00192 0.00066 0.00734 0.00365 0.00240 0.00380 -0.00082 -0.00735 0.00587 0.00186 -0.00275 -0.00342 0.00354 0.00460 0.00372 -0.00011 0.00396 -0.00034 -0.00040 -0.00382 -0.01136 -0.00498 -0.00148 0.00015 -0.00220 -0.02221 0.00239 -0.00026 -0.00693 0.00168 -0.01475 -0.01185 0.00013 -0.01014 0.00137 0.02190 0.02947 0.03652 0.02864 0.02865 0.03570 0.02782 -0.00504 -0.00841 -0.00378 -0.00486 -0.00822 -0.00360 0.10833 0.10164 0.14140 0.13470 0.04091 0.03742 0.03989 0.03640 -0.00461 -0.00039 -0.00062 0.00360 0.00738 0.00353 0.00755 0.00370 -0.03631 -0.03296 -0.05571 -0.05236 -0.04732 -0.04397 -0.01214 -0.00664 -0.01571 -0.01021 -0.00334 -0.01495 -0.00019 0.00482 -0.00679 0.00797 -0.00557 -0.01287 0.00177 -0.00553 0.00798 0.00067 1.84725 1.84283 3.27943 3.46489 1.97669 2.76611 1.82665 1.82406 1.82577 1.82563 3.33204 1.91445 1.93038 2.99126 2.93783 1.82663 3.38017 1.85478 1.86043 1.85480 3.28669 3.41495 1.82442 1.87094 1.87111 1.82356 3.29187 1.82523 1.86487 1.84663 1.92623 1.71315 1.82816 1.91917 1.96134 1.90019 1.89621 1.86622 1.99071 1.99366 1.67464 1.83716 1.98596 1.98655 1.90178 1.94323 1.85675 1.83712 1.94395 1.70621 2.02771 1.88115 1.86924 1.75216 2.16951 1.62535 1.86447 1.88534 2.12228 1.92596 1.82976 1.84592 3.15441 3.16233 3.08709 3.08301 3.06558 2.92314 2.96373 3.02613 3.06212 3.14181 3.17407 3.11169 3.20747 3.13338 3.17982 3.29412 2.98438 3.31409 3.28664 3.15656 -2.47709 1.69675 -0.39442 -0.63972 -2.74906 1.44295 -2.47868 1.52880 -0.83229 -0.57921 -2.85492 1.06718 -2.22398 1.98490 -0.19574 -2.27004 0.90215 -1.14984 -1.12745 3.10374 1.62407 -2.55564 -2.63697 -0.53350 -2.70144 1.60775 1.55129 -0.42270 -0.31773 1.77311 1.75487 -2.43748 -2.40484 -0.31400 3.03883 -1.02316 1.14907 -2.91292 -1.42053 0.64850 2.97394 0.54209 2.61112 -1.34663 1.16775 -0.84187 -0.60091 -2.61053 -2.75497 1.51859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000066 0.327373 0.047960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.961169e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 596.5248274982 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) -0.0242979237 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977425 0.000000 0.975481 1.557100 0.000000 3.743294 3.393216 3.269969 0.000000 3.332145 2.410682 3.895156 4.003161 0.000000 4.197676 5.083800 3.796160 5.720070 7.246631 0.000000 5.800896 5.208181 5.341210 3.532061 5.248902 8.463231 0.000000 6.608009 5.945650 6.207502 4.149152 5.651082 9.345177 0.966363 0.000000 3.832711 3.741511 3.230596 1.046739 4.742257 4.962636 4.328231 4.990344 0.000000 3.274072 3.382973 2.508734 1.675197 4.874509 4.208474 4.515825 5.307816 1.012385 0.000000 6.121635 5.652753 5.528242 3.631052 5.978941 8.327867 0.966345 1.530183 4.243046 4.390124 0.000000 3.825465 3.784620 3.398123 1.678986 4.670930 4.731886 5.189641 5.794483 1.022329 1.635110 5.187643 0.000000 2.813441 1.836315 3.230615 3.477729 0.966688 6.814788 4.522419 5.032669 4.238242 4.255380 5.217946 4.346113 0.000000 3.325135 2.393036 3.734207 4.171206 1.536851 7.449437 4.484855 4.957583 4.980187 4.928450 5.258459 5.203206 0.966740 0.000000 4.119221 3.449987 3.869120 1.463125 3.271169 6.924005 2.749654 3.201524 2.509461 3.010656 3.208713 2.983286 2.770212 3.301623 0.000000 3.494597 2.694601 3.436125 2.009146 2.350103 6.797619 3.182804 3.678506 2.981661 3.276319 3.784021 3.314484 1.790781 2.352097 0.981638 0.000000 3.892285 4.677446 3.425230 4.897108 6.715566 0.965316 7.816575 8.664503 4.090251 3.417466 7.678697 3.808618 6.297449 7.000357 6.160582 6.109348 0.000000 3.365169 4.122370 3.112552 4.686885 6.032151 1.547065 7.761199 8.577715 3.990974 3.428082 7.739273 3.542966 5.718614 6.466891 5.847801 5.694964 0.981794 0.000000 2.831804 3.317139 1.885573 3.101926 5.399484 3.222514 5.278094 6.184861 2.597209 1.587264 5.128837 3.013511 4.686151 5.214767 4.190277 4.195480 2.709817 2.929712 0.000000 3.587819 4.051405 2.619653 3.649245 6.129445 3.617636 5.271880 6.204229 3.167363 2.190140 4.987985 3.751320 5.340418 5.757429 4.679123 4.762943 3.245231 3.670619 0.965351 0.000000 3.088380 3.750775 2.287309 3.715992 5.889730 2.268385 6.222705 7.110685 3.029084 2.109202 6.060176 3.167109 5.278674 5.880378 4.917494 4.906464 1.736279 2.103925 0.990272 1.573597 0.000000 2.715079 3.225003 2.942960 4.360129 4.666475 3.251713 7.507940 8.233466 3.980411 3.695427 7.698658 3.329821 4.586352 5.407853 5.209781 4.867789 2.763724 1.804252 3.651433 4.579767 3.220788 0.000000 1.738952 2.282050 2.108517 4.003955 3.967366 3.477513 6.866409 7.618124 3.795293 3.407749 7.115448 3.347405 3.784693 4.542970 4.698911 4.237099 3.054927 2.214762 3.234826 4.159815 3.021320 0.989835 0.000000 3.231157 3.703616 3.663325 5.196860 4.900080 3.777300 8.290396 8.989632 4.886519 4.644801 8.541995 4.184958 4.972015 5.764305 5.921620 5.492607 3.455936 2.476266 4.560703 5.475082 4.106508 0.964940 1.571260 0.000000 4.231034 4.269453 4.082917 3.067678 4.932826 4.735851 6.584892 7.129394 2.574259 3.005171 6.669911 1.552884 4.880613 5.827416 4.099503 4.239046 3.834481 3.312648 4.031432 4.881488 3.864293 2.719200 3.130703 3.360507 0.000000 4.969587 5.118643 4.740224 3.736304 5.897395 4.672765 7.245167 7.788358 3.053136 3.444060 7.228605 2.091514 5.829702 6.769696 4.889784 5.122337 3.761148 3.374511 4.392851 5.169138 4.070399 3.162524 3.751299 3.762925 0.965832 0.000000 3.591070 3.772712 3.560207 3.431164 4.705462 4.085966 6.899248 7.518806 2.962364 3.097659 7.030156 2.039339 4.658455 5.593723 4.419421 4.359049 3.268983 2.572137 3.766156 4.684971 3.482115 1.740624 2.255399 2.389729 0.986761 1.557097 0.000000 4.599929 3.944824 4.250366 2.033074 3.861957 7.397922 1.765130 2.275077 3.010681 3.380310 2.287021 3.697452 3.231085 3.516937 0.984696 1.575473 6.675004 6.466588 4.420251 4.723076 5.262172 5.989045 5.412794 6.735434 4.962621 5.699390 5.279824 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:.6728,1.551,1.3655;-.1589,1.8619,.9568;.5482,.5971,1.5267;-1.2015,-.8166,-.8466;-1.5559,3.1574,-.52;3.979,-1.0273,1.5694;-4.4246,-1.101,.5697;-5.2424,-1.0868,.0551;-.3436,-1.4162,-.8372;.0559,-1.4018,.0929;-4.2429,-2.0388,.7155;.3484,-1.0016,-1.4652;-1.6912,2.4779,.154;-2.3272,2.8579,.7751;-2.3991,.0213,-.913;-2.1978,.8967,-.517;3.3874,-1.1851,.8231;3.2943,-.3144,.3793;.7667,-1.2757,1.5065;.53,-1.9445,2.1611;1.7432,-1.3459,1.3573;2.6621,1.163,-.4411;1.946,1.4321,.187;3.192,1.9498,-.6182;1.4234,-.3198,-2.3545;2.0472,-.9789,-2.6851;1.9378,.2479,-1.7325;-3.1278,-.3673,-.3766; 0.9490705 0.4401882 0.4117582 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766762278142 -688.766762278 1 6.863481806054e+02 -2.807853693687e+03 8.362258289156e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.69D+01 1.08D+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= 1.25D+00 1.65D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.85D-03 9.83D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.31D-05 5.16D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.02D-08 1.88D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.40D-11 4.93D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.05D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.369 -0.782 93.491 -1.782 -2.239 92.707 91.891 -0.567 88.451 -1.579 -2.573 86.260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4026.400S Tue Aug 1 13:20:48 2023 -19.17180 -19.14923 -19.14152 -19.14074 -19.13670 -19.13382 -19.12931 -19.12898 -19.11973 -1.07670 -1.03847 -1.03339 -1.03009 -1.02898 -1.01716 -1.01285 -1.01068 -1.00124 -0.57494 -0.57076 -0.55635 -0.54995 -0.54730 -0.54330 -0.54224 -0.53968 -0.53448 -0.52787 -0.44761 -0.44318 -0.43316 -0.41658 -0.40824 -0.40049 -0.39443 -0.39003 -0.37802 -0.34505 -0.34294 -0.33877 -0.33688 -0.33405 -0.33131 -0.32825 -0.32249 0.00059 0.02464 0.03607 0.04845 0.05867 0.07135 0.09171 0.09839 0.10170 0.10565 0.11196 0.12306 0.12829 0.13359 0.13853 0.14686 0.14997 0.15083 0.15888 0.17107 0.17561 0.17942 0.18475 0.19058 0.19578 0.20081 0.20469 0.21281 0.22212 0.22635 0.23276 0.24332 0.24431 0.25216 0.25586 0.26084 0.26215 0.27345 0.27451 0.27888 0.28122 0.29481 0.29607 0.30331 0.31067 0.31788 0.33455 0.34276 0.36388 0.38154 0.40346 0.43504 0.44602 0.45473 0.48097 0.48262 0.49979 0.50093 0.50752 0.52785 0.53232 0.54124 0.55040 0.56210 0.56942 0.57980 0.59963 0.60579 0.63231 0.64015 0.64640 0.66316 0.68125 0.68748 0.89523 0.91913 0.92754 0.93950 0.94462 0.95978 0.96616 0.98676 0.99657 1.01115 1.02097 1.02848 1.02938 1.03798 1.04610 1.05693 1.06066 1.06927 1.07059 1.07886 1.08606 1.09153 1.09983 1.10514 1.10840 1.13246 1.15410 1.18137 1.20730 1.23880 1.25312 1.25702 1.26509 1.27638 1.27929 1.28938 1.29700 1.31995 1.33330 1.34660 1.35838 1.36572 1.37166 1.37309 1.38989 1.40323 1.42106 1.43993 1.45475 1.46911 1.47633 1.52865 1.53272 1.54298 1.56302 1.58170 1.60549 1.60966 1.62393 1.62830 1.64582 1.64935 1.66289 1.70062 1.70669 1.71951 1.75856 1.76978 1.77468 1.81674 1.84093 1.86694 1.91688 1.96706 1.97275 2.01175 2.02277 2.04316 2.05735 2.08133 2.09200 2.12404 2.19937 2.22506 2.22877 2.26218 2.28413 2.30768 2.33664 2.35961 2.38696 2.40636 2.44052 2.55269 2.55544 2.56006 2.56250 2.56600 2.60789 2.61337 2.64499 2.68285 2.69878 2.70787 2.72605 2.74627 2.76576 2.78335 2.79227 2.83586 2.86159 2.88484 3.07009 3.07578 3.08453 3.09760 3.10500 3.11034 3.11684 3.12920 3.13610 3.14049 3.16026 3.16327 3.17266 3.17630 3.19199 3.24318 3.27090 3.28301 3.28898 3.29440 3.30076 3.30943 3.31788 3.31908 3.33476 3.34847 3.52035 3.66192 3.67440 3.68187 3.69547 3.70687 3.71538 3.72884 3.75545 3.85020 3.86596 3.88249 3.89482 3.90216 3.91560 3.92951 3.93703 3.94002 3.95091 4.96015 4.97011 4.98715 4.99531 5.01064 5.01707 5.03154 5.03243 5.13320 5.36137 5.37142 5.37602 5.39396 5.40102 5.43896 5.46960 5.49002 5.58894 5.59513 5.62673 5.64891 5.66432 5.67447 5.70598 5.72865 5.75783 5.79958 49.84696 49.86145 49.87203 49.87468 49.89730 49.92066 49.92486 49.93414 49.96862 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 -0.721361 0.408156 0.341369 0.548032 0.325902 0.328025 -0.643005 0.327826 -0.694596 0.491526 0.324678 0.491283 -0.646145 0.329264 -0.847421 0.440431 -0.723278 0.397943 -0.747096 0.362963 0.420094 -0.736603 0.384421 0.356579 -0.720477 0.322515 0.424918 0.454056 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 0.028163 0.009499 0.836246 0.009021 0.047066 0.002691 0.035961 0.004397 0.026956 1.00000 -9.54954704e-01 2.47124951e-01 6.77255312e-01 9.93691411e+01 -7.81935882e-01 9.34908324e+01 -1.78242031e+00 -2.23920453e+00 9.27071042e+01 -8.1308 -0.0008 -0.0004 -0.0001 9.2171 12.1458 23.5589 29.5896 31.1955 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 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF187 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 45 596.5248274982 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) -0.0242979237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977425 0.000000 0.975481 1.557100 0.000000 3.743294 3.393216 3.269969 0.000000 3.332145 2.410682 3.895156 4.003161 0.000000 4.197676 5.083800 3.796160 5.720070 7.246631 0.000000 5.800896 5.208181 5.341210 3.532061 5.248902 8.463231 0.000000 6.608009 5.945650 6.207502 4.149152 5.651082 9.345177 0.966363 0.000000 3.832711 3.741511 3.230596 1.046739 4.742257 4.962636 4.328231 4.990344 0.000000 3.274072 3.382973 2.508734 1.675197 4.874509 4.208474 4.515825 5.307816 1.012385 0.000000 6.121635 5.652753 5.528242 3.631052 5.978941 8.327867 0.966345 1.530183 4.243046 4.390124 0.000000 3.825465 3.784620 3.398123 1.678986 4.670930 4.731886 5.189641 5.794483 1.022329 1.635110 5.187643 0.000000 2.813441 1.836315 3.230615 3.477729 0.966688 6.814788 4.522419 5.032669 4.238242 4.255380 5.217946 4.346113 0.000000 3.325135 2.393036 3.734207 4.171206 1.536851 7.449437 4.484855 4.957583 4.980187 4.928450 5.258459 5.203206 0.966740 0.000000 4.119221 3.449987 3.869120 1.463125 3.271169 6.924005 2.749654 3.201524 2.509461 3.010656 3.208713 2.983286 2.770212 3.301623 0.000000 3.494597 2.694601 3.436125 2.009146 2.350103 6.797619 3.182804 3.678506 2.981661 3.276319 3.784021 3.314484 1.790781 2.352097 0.981638 0.000000 3.892285 4.677446 3.425230 4.897108 6.715566 0.965316 7.816575 8.664503 4.090251 3.417466 7.678697 3.808618 6.297449 7.000357 6.160582 6.109348 0.000000 3.365169 4.122370 3.112552 4.686885 6.032151 1.547065 7.761199 8.577715 3.990974 3.428082 7.739273 3.542966 5.718614 6.466891 5.847801 5.694964 0.981794 0.000000 2.831804 3.317139 1.885573 3.101926 5.399484 3.222514 5.278094 6.184861 2.597209 1.587264 5.128837 3.013511 4.686151 5.214767 4.190277 4.195480 2.709817 2.929712 0.000000 3.587819 4.051405 2.619653 3.649245 6.129445 3.617636 5.271880 6.204229 3.167363 2.190140 4.987985 3.751320 5.340418 5.757429 4.679123 4.762943 3.245231 3.670619 0.965351 0.000000 3.088380 3.750775 2.287309 3.715992 5.889730 2.268385 6.222705 7.110685 3.029084 2.109202 6.060176 3.167109 5.278674 5.880378 4.917494 4.906464 1.736279 2.103925 0.990272 1.573597 0.000000 2.715079 3.225003 2.942960 4.360129 4.666475 3.251713 7.507940 8.233466 3.980411 3.695427 7.698658 3.329821 4.586352 5.407853 5.209781 4.867789 2.763724 1.804252 3.651433 4.579767 3.220788 0.000000 1.738952 2.282050 2.108517 4.003955 3.967366 3.477513 6.866409 7.618124 3.795293 3.407749 7.115448 3.347405 3.784693 4.542970 4.698911 4.237099 3.054927 2.214762 3.234826 4.159815 3.021320 0.989835 0.000000 3.231157 3.703616 3.663325 5.196860 4.900080 3.777300 8.290396 8.989632 4.886519 4.644801 8.541995 4.184958 4.972015 5.764305 5.921620 5.492607 3.455936 2.476266 4.560703 5.475082 4.106508 0.964940 1.571260 0.000000 4.231034 4.269453 4.082917 3.067678 4.932826 4.735851 6.584892 7.129394 2.574259 3.005171 6.669911 1.552884 4.880613 5.827416 4.099503 4.239046 3.834481 3.312648 4.031432 4.881488 3.864293 2.719200 3.130703 3.360507 0.000000 4.969587 5.118643 4.740224 3.736304 5.897395 4.672765 7.245167 7.788358 3.053136 3.444060 7.228605 2.091514 5.829702 6.769696 4.889784 5.122337 3.761148 3.374511 4.392851 5.169138 4.070399 3.162524 3.751299 3.762925 0.965832 0.000000 3.591070 3.772712 3.560207 3.431164 4.705462 4.085966 6.899248 7.518806 2.962364 3.097659 7.030156 2.039339 4.658455 5.593723 4.419421 4.359049 3.268983 2.572137 3.766156 4.684971 3.482115 1.740624 2.255399 2.389729 0.986761 1.557097 0.000000 4.599929 3.944824 4.250366 2.033074 3.861957 7.397922 1.765130 2.275077 3.010681 3.380310 2.287021 3.697452 3.231085 3.516937 0.984696 1.575473 6.675004 6.466588 4.420251 4.723076 5.262172 5.989045 5.412794 6.735434 4.962621 5.699390 5.279824 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:.6728,1.551,1.3655;-.1589,1.8619,.9568;.5482,.5971,1.5267;-1.2015,-.8166,-.8466;-1.5559,3.1574,-.52;3.979,-1.0273,1.5694;-4.4246,-1.101,.5697;-5.2424,-1.0868,.0551;-.3436,-1.4162,-.8372;.0559,-1.4018,.0929;-4.2429,-2.0388,.7155;.3484,-1.0016,-1.4652;-1.6912,2.4779,.154;-2.3272,2.8579,.7751;-2.3991,.0213,-.913;-2.1978,.8967,-.517;3.3874,-1.1851,.8231;3.2943,-.3144,.3793;.7667,-1.2757,1.5065;.53,-1.9445,2.1611;1.7432,-1.3459,1.3573;2.6621,1.163,-.4411;1.946,1.4321,.187;3.192,1.9498,-.6182;1.4234,-.3198,-2.3545;2.0472,-.9789,-2.6851;1.9378,.2479,-1.7325;-3.1278,-.3673,-.3766; 0.9490705 0.4401882 0.4117582 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766762278136 -688.766762278 1 6.863481806724e+02 -2.807853693756e+03 8.362258289181e+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. PT79.100S Tue Aug 1 13:20:59 2023 -19.17180 -19.14923 -19.14152 -19.14074 -19.13670 -19.13382 -19.12931 -19.12898 -19.11973 -1.07670 -1.03847 -1.03339 -1.03009 -1.02898 -1.01716 -1.01285 -1.01068 -1.00124 -0.57494 -0.57076 -0.55635 -0.54995 -0.54730 -0.54330 -0.54224 -0.53968 -0.53448 -0.52787 -0.44761 -0.44318 -0.43316 -0.41658 -0.40824 -0.40049 -0.39443 -0.39003 -0.37802 -0.34505 -0.34294 -0.33877 -0.33688 -0.33405 -0.33131 -0.32825 -0.32249 0.00059 0.02464 0.03607 0.04845 0.05867 0.07135 0.09171 0.09839 0.10170 0.10565 0.11196 0.12306 0.12829 0.13359 0.13853 0.14686 0.14997 0.15083 0.15888 0.17107 0.17561 0.17942 0.18475 0.19058 0.19578 0.20081 0.20469 0.21281 0.22212 0.22635 0.23276 0.24332 0.24431 0.25216 0.25586 0.26084 0.26215 0.27345 0.27451 0.27888 0.28122 0.29481 0.29607 0.30331 0.31067 0.31788 0.33455 0.34276 0.36388 0.38154 0.40346 0.43504 0.44602 0.45473 0.48097 0.48262 0.49979 0.50093 0.50752 0.52785 0.53232 0.54124 0.55040 0.56210 0.56942 0.57980 0.59963 0.60579 0.63231 0.64015 0.64640 0.66316 0.68125 0.68748 0.89523 0.91913 0.92754 0.93950 0.94462 0.95978 0.96616 0.98676 0.99657 1.01115 1.02097 1.02848 1.02938 1.03798 1.04610 1.05693 1.06066 1.06927 1.07059 1.07886 1.08606 1.09153 1.09983 1.10514 1.10840 1.13246 1.15410 1.18137 1.20730 1.23880 1.25312 1.25702 1.26509 1.27638 1.27929 1.28938 1.29700 1.31995 1.33330 1.34660 1.35838 1.36572 1.37166 1.37309 1.38989 1.40323 1.42106 1.43993 1.45475 1.46911 1.47633 1.52865 1.53272 1.54298 1.56302 1.58170 1.60549 1.60966 1.62393 1.62830 1.64582 1.64935 1.66289 1.70062 1.70669 1.71951 1.75856 1.76978 1.77468 1.81674 1.84093 1.86694 1.91688 1.96706 1.97275 2.01175 2.02277 2.04316 2.05735 2.08133 2.09200 2.12404 2.19937 2.22506 2.22877 2.26218 2.28413 2.30768 2.33664 2.35961 2.38696 2.40636 2.44052 2.55269 2.55544 2.56006 2.56250 2.56600 2.60789 2.61337 2.64499 2.68285 2.69878 2.70787 2.72605 2.74627 2.76576 2.78335 2.79227 2.83586 2.86159 2.88484 3.07009 3.07578 3.08453 3.09760 3.10500 3.11034 3.11684 3.12920 3.13610 3.14049 3.16026 3.16327 3.17266 3.17630 3.19199 3.24318 3.27090 3.28301 3.28898 3.29440 3.30076 3.30943 3.31788 3.31908 3.33476 3.34847 3.52035 3.66192 3.67440 3.68187 3.69547 3.70687 3.71538 3.72884 3.75545 3.85020 3.86596 3.88249 3.89482 3.90216 3.91560 3.92951 3.93703 3.94002 3.95091 4.96015 4.97011 4.98715 4.99531 5.01064 5.01707 5.03154 5.03243 5.13320 5.36137 5.37142 5.37602 5.39396 5.40102 5.43896 5.46960 5.49002 5.58894 5.59513 5.62673 5.64891 5.66432 5.67447 5.70598 5.72865 5.75783 5.79958 49.84696 49.86145 49.87203 49.87468 49.89730 49.92067 49.92486 49.93414 49.96862 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 -0.721361 0.408156 0.341369 0.548032 0.325902 0.328025 -0.643005 0.327826 -0.694596 0.491526 0.324678 0.491283 -0.646145 0.329264 -0.847421 0.440430 -0.723278 0.397943 -0.747096 0.362963 0.420094 -0.736603 0.384421 0.356579 -0.720477 0.322515 0.424918 0.454056 1.00000 -2.4273 0.6281 1.7214 3.0413 -7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600 24.0448 1.0084 -25.0531 4.1387 -1.4292 -8.6600 -91.7161 49.6574 15.5492 -57.1737 -11.5855 4.4091 33.2882 -29.9934 2.3337 -8.6589 -968.4368 -471.3595 -555.6508 319.6470 124.1954 -21.7372 -71.6606 -8.4184 -24.1650 -228.9012 -382.1490 -167.6838 -16.6907 -47.2066 -61.6958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-001 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF187 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7667623 RMSD=4.795e-10 Dipole=0.9878529,-0.1604642,0.6558062 Quadrupole=10.3668468,-7.1542325,-3.2126143,9.9258711,2.4082376,14.0279075 PG=C01 [X(H19O9)] 0 0.3051672329 -2.1645991551 0.0511529989 0 1.1527868706 -1.7608440088 -0.2206594156 0 -0.0614757734 -1.5747656389 0.7361583885 0 0.5806960433 1.5681943795 0.1020332364 0 2.9202206827 -1.1157696643 -1.7277910408 0 -3.8321071722 -2.0141950109 0.7445678228 0 3.2945268671 2.2981420245 2.2416011008 0 3.9733076159 2.9573415376 2.0452058462 0 -0.4603365802 1.5875497465 0.2094493202 0 -0.7394619696 0.8387561532 0.8309960292 0 2.6717968909 2.753414228 2.8236298221 0 -0.8835760244 1.3929247911 -0.700576098 0 2.733331615 -1.0153125809 -0.7846761256 0 3.510852531 -1.3686459563 -0.3316827678 0 2.0310983331 1.5729257642 -0.0904381074 0 2.3261055544 0.6631840644 -0.3116931245 0 -3.4492012341 -1.1983042332 0.3988211429 0 -2.9548737072 -1.4663666755 -0.4059780589 0 -1.20001829 -0.4136263097 1.6905502106 0 -1.2954559947 -0.2643660318 2.6395050883 0 -2.0842936048 -0.7010403688 1.349830773 0 -1.7126566898 -1.6739335439 -1.6979286932 0 -0.9219913762 -1.9229928961 -1.1570119522 0 -1.7802065451 -2.3192954388 -2.4121093608 0 -1.5166949173 1.0130096272 -2.0666919099 0 -2.4074127759 1.3804858652 -2.1331258412 0 -1.6329820911 0.0340657601 -2.0237521216 0 2.4934913162 1.8219548321 0.7425108719 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:.3052,-2.1646,.0512;1.1528,-1.7608,-.2207;-.0615,-1.5748,.7362;.5807,1.5682,.102;2.9202,-1.1158,-1.7278;-3.8321,-2.0142,.7446;3.2945,2.2981,2.2416;3.9733,2.9573,2.0452;-.4603,1.5876,.2094;-.7395,.8388,.831;2.6718,2.7534,2.8236;-.8836,1.3929,-.7006;2.7333,-1.0153,-.7847;3.5109,-1.3686,-.3317;2.0311,1.5729,-.0904;2.3261,.6632,-.3117;-3.4492,-1.1983,.3988;-2.9549,-1.4664,-.406;-1.2,-.4136,1.6905;-1.2955,-.2644,2.6395;-2.0843,-.701,1.3498;-1.7127,-1.6739,-1.6979;-.922,-1.923,-1.157;-1.7802,-2.3193,-2.4121;-1.5167,1.013,-2.0667;-2.4074,1.3805,-2.1331;-1.633,.0341,-2.0238;2.4935,1.822,.7425; 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/ CONF187 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 45 596.5248274982 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) -0.0242979237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977425 0.000000 0.975481 1.557100 0.000000 3.743294 3.393216 3.269969 0.000000 3.332145 2.410682 3.895156 4.003161 0.000000 4.197676 5.083800 3.796160 5.720070 7.246631 0.000000 5.800896 5.208181 5.341210 3.532061 5.248902 8.463231 0.000000 6.608009 5.945650 6.207502 4.149152 5.651082 9.345177 0.966363 0.000000 3.832711 3.741511 3.230596 1.046739 4.742257 4.962636 4.328231 4.990344 0.000000 3.274072 3.382973 2.508734 1.675197 4.874509 4.208474 4.515825 5.307816 1.012385 0.000000 6.121635 5.652753 5.528242 3.631052 5.978941 8.327867 0.966345 1.530183 4.243046 4.390124 0.000000 3.825465 3.784620 3.398123 1.678986 4.670930 4.731886 5.189641 5.794483 1.022329 1.635110 5.187643 0.000000 2.813441 1.836315 3.230615 3.477729 0.966688 6.814788 4.522419 5.032669 4.238242 4.255380 5.217946 4.346113 0.000000 3.325135 2.393036 3.734207 4.171206 1.536851 7.449437 4.484855 4.957583 4.980187 4.928450 5.258459 5.203206 0.966740 0.000000 4.119221 3.449987 3.869120 1.463125 3.271169 6.924005 2.749654 3.201524 2.509461 3.010656 3.208713 2.983286 2.770212 3.301623 0.000000 3.494597 2.694601 3.436125 2.009146 2.350103 6.797619 3.182804 3.678506 2.981661 3.276319 3.784021 3.314484 1.790781 2.352097 0.981638 0.000000 3.892285 4.677446 3.425230 4.897108 6.715566 0.965316 7.816575 8.664503 4.090251 3.417466 7.678697 3.808618 6.297449 7.000357 6.160582 6.109348 0.000000 3.365169 4.122370 3.112552 4.686885 6.032151 1.547065 7.761199 8.577715 3.990974 3.428082 7.739273 3.542966 5.718614 6.466891 5.847801 5.694964 0.981794 0.000000 2.831804 3.317139 1.885573 3.101926 5.399484 3.222514 5.278094 6.184861 2.597209 1.587264 5.128837 3.013511 4.686151 5.214767 4.190277 4.195480 2.709817 2.929712 0.000000 3.587819 4.051405 2.619653 3.649245 6.129445 3.617636 5.271880 6.204229 3.167363 2.190140 4.987985 3.751320 5.340418 5.757429 4.679123 4.762943 3.245231 3.670619 0.965351 0.000000 3.088380 3.750775 2.287309 3.715992 5.889730 2.268385 6.222705 7.110685 3.029084 2.109202 6.060176 3.167109 5.278674 5.880378 4.917494 4.906464 1.736279 2.103925 0.990272 1.573597 0.000000 2.715079 3.225003 2.942960 4.360129 4.666475 3.251713 7.507940 8.233466 3.980411 3.695427 7.698658 3.329821 4.586352 5.407853 5.209781 4.867789 2.763724 1.804252 3.651433 4.579767 3.220788 0.000000 1.738952 2.282050 2.108517 4.003955 3.967366 3.477513 6.866409 7.618124 3.795293 3.407749 7.115448 3.347405 3.784693 4.542970 4.698911 4.237099 3.054927 2.214762 3.234826 4.159815 3.021320 0.989835 0.000000 3.231157 3.703616 3.663325 5.196860 4.900080 3.777300 8.290396 8.989632 4.886519 4.644801 8.541995 4.184958 4.972015 5.764305 5.921620 5.492607 3.455936 2.476266 4.560703 5.475082 4.106508 0.964940 1.571260 0.000000 4.231034 4.269453 4.082917 3.067678 4.932826 4.735851 6.584892 7.129394 2.574259 3.005171 6.669911 1.552884 4.880613 5.827416 4.099503 4.239046 3.834481 3.312648 4.031432 4.881488 3.864293 2.719200 3.130703 3.360507 0.000000 4.969587 5.118643 4.740224 3.736304 5.897395 4.672765 7.245167 7.788358 3.053136 3.444060 7.228605 2.091514 5.829702 6.769696 4.889784 5.122337 3.761148 3.374511 4.392851 5.169138 4.070399 3.162524 3.751299 3.762925 0.965832 0.000000 3.591070 3.772712 3.560207 3.431164 4.705462 4.085966 6.899248 7.518806 2.962364 3.097659 7.030156 2.039339 4.658455 5.593723 4.419421 4.359049 3.268983 2.572137 3.766156 4.684971 3.482115 1.740624 2.255399 2.389729 0.986761 1.557097 0.000000 4.599929 3.944824 4.250366 2.033074 3.861957 7.397922 1.765130 2.275077 3.010681 3.380310 2.287021 3.697452 3.231085 3.516937 0.984696 1.575473 6.675004 6.466588 4.420251 4.723076 5.262172 5.989045 5.412794 6.735434 4.962621 5.699390 5.279824 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:.6728,1.551,1.3655;-.1589,1.8619,.9568;.5482,.5971,1.5267;-1.2015,-.8166,-.8466;-1.5559,3.1574,-.52;3.979,-1.0273,1.5694;-4.4246,-1.101,.5697;-5.2424,-1.0868,.0551;-.3436,-1.4162,-.8372;.0559,-1.4018,.0929;-4.2429,-2.0388,.7155;.3484,-1.0016,-1.4652;-1.6912,2.4779,.154;-2.3272,2.8579,.7751;-2.3991,.0213,-.913;-2.1978,.8967,-.517;3.3874,-1.1851,.8231;3.2943,-.3144,.3793;.7667,-1.2757,1.5065;.53,-1.9445,2.1611;1.7432,-1.3459,1.3573;2.6621,1.163,-.4411;1.946,1.4321,.187;3.192,1.9498,-.6182;1.4234,-.3198,-2.3545;2.0472,-.9789,-2.6851;1.9378,.2479,-1.7325;-3.1278,-.3673,-.3766; 0.9490705 0.4401882 0.4117582 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766762278136 -688.766762278 1 6.863481806724e+02 -2.807853693756e+03 8.362258289181e+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. PT1285.400S Tue Aug 1 13:24:02 2023 -19.17180 -19.14923 -19.14152 -19.14074 -19.13670 -19.13382 -19.12931 -19.12898 -19.11973 -1.07670 -1.03847 -1.03339 -1.03009 -1.02898 -1.01716 -1.01285 -1.01068 -1.00124 -0.57494 -0.57076 -0.55635 -0.54995 -0.54730 -0.54330 -0.54224 -0.53968 -0.53448 -0.52787 -0.44761 -0.44318 -0.43316 -0.41658 -0.40824 -0.40049 -0.39443 -0.39003 -0.37802 -0.34505 -0.34294 -0.33877 -0.33688 -0.33405 -0.33131 -0.32825 -0.32249 0.00059 0.02464 0.03607 0.04845 0.05867 0.07135 0.09171 0.09839 0.10170 0.10565 0.11196 0.12306 0.12829 0.13359 0.13853 0.14686 0.14997 0.15083 0.15888 0.17107 0.17561 0.17942 0.18475 0.19058 0.19578 0.20081 0.20469 0.21281 0.22212 0.22635 0.23276 0.24332 0.24431 0.25216 0.25586 0.26084 0.26215 0.27345 0.27451 0.27888 0.28122 0.29481 0.29607 0.30331 0.31067 0.31788 0.33455 0.34276 0.36388 0.38154 0.40346 0.43504 0.44602 0.45473 0.48097 0.48262 0.49979 0.50093 0.50752 0.52785 0.53232 0.54124 0.55040 0.56210 0.56942 0.57980 0.59963 0.60579 0.63231 0.64015 0.64640 0.66316 0.68125 0.68748 0.89523 0.91913 0.92754 0.93950 0.94462 0.95978 0.96616 0.98676 0.99657 1.01115 1.02097 1.02848 1.02938 1.03798 1.04610 1.05693 1.06066 1.06927 1.07059 1.07886 1.08606 1.09153 1.09983 1.10514 1.10840 1.13246 1.15410 1.18137 1.20730 1.23880 1.25312 1.25702 1.26509 1.27638 1.27929 1.28938 1.29700 1.31995 1.33330 1.34660 1.35838 1.36572 1.37166 1.37309 1.38989 1.40323 1.42106 1.43993 1.45475 1.46911 1.47633 1.52865 1.53272 1.54298 1.56302 1.58170 1.60549 1.60966 1.62393 1.62830 1.64582 1.64935 1.66289 1.70062 1.70669 1.71951 1.75856 1.76978 1.77468 1.81674 1.84093 1.86694 1.91688 1.96706 1.97275 2.01175 2.02277 2.04316 2.05735 2.08133 2.09200 2.12404 2.19937 2.22506 2.22877 2.26218 2.28413 2.30768 2.33664 2.35961 2.38696 2.40636 2.44052 2.55269 2.55544 2.56006 2.56250 2.56600 2.60789 2.61337 2.64499 2.68285 2.69878 2.70787 2.72605 2.74627 2.76576 2.78335 2.79227 2.83586 2.86159 2.88484 3.07009 3.07578 3.08453 3.09760 3.10500 3.11034 3.11684 3.12920 3.13610 3.14049 3.16026 3.16327 3.17266 3.17630 3.19199 3.24318 3.27090 3.28301 3.28898 3.29440 3.30076 3.30943 3.31788 3.31908 3.33476 3.34847 3.52035 3.66192 3.67440 3.68187 3.69547 3.70687 3.71538 3.72884 3.75545 3.85020 3.86596 3.88249 3.89482 3.90216 3.91560 3.92951 3.93703 3.94002 3.95091 4.96015 4.97011 4.98715 4.99531 5.01064 5.01707 5.03154 5.03243 5.13320 5.36137 5.37142 5.37602 5.39396 5.40102 5.43896 5.46960 5.49002 5.58894 5.59513 5.62673 5.64891 5.66432 5.67447 5.70598 5.72865 5.75783 5.79958 49.84696 49.86145 49.87203 49.87468 49.89730 49.92067 49.92486 49.93414 49.96862 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 -0.721361 0.408156 0.341369 0.548032 0.325902 0.328025 -0.643005 0.327826 -0.694596 0.491526 0.324678 0.491283 -0.646145 0.329264 -0.847421 0.440430 -0.723278 0.397943 -0.747096 0.362963 0.420094 -0.736603 0.384421 0.356579 -0.720477 0.322515 0.424918 0.454056 1.00000 -2.4273 0.6281 1.7214 3.0413 -7.7352 -30.7716 -56.8331 4.1387 -1.4292 -8.6600 24.0448 1.0084 -25.0531 4.1387 -1.4292 -8.6600 -91.7161 49.6574 15.5492 -57.1737 -11.5855 4.4091 33.2882 -29.9934 2.3337 -8.6589 -968.4368 -471.3595 -555.6508 319.6470 124.1954 -21.7372 -71.6606 -8.4184 -24.1650 -228.9012 -382.1490 -167.6838 -16.6907 -47.2066 -61.6958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-001 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF187 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7667623 RMSD=4.795e-10 Dipole=0.9878529,-0.1604642,0.6558062 Quadrupole=10.3668468,-7.1542325,-3.2126143,9.9258711,2.4082376,14.0279075 PG=C01 [X(H19O9)] 0 0.3051672329 -2.1645991551 0.0511529989 0 1.1527868706 -1.7608440088 -0.2206594156 0 -0.0614757734 -1.5747656389 0.7361583885 0 0.5806960433 1.5681943795 0.1020332364 0 2.9202206827 -1.1157696643 -1.7277910408 0 -3.8321071722 -2.0141950109 0.7445678228 0 3.2945268671 2.2981420245 2.2416011008 0 3.9733076159 2.9573415376 2.0452058462 0 -0.4603365802 1.5875497465 0.2094493202 0 -0.7394619696 0.8387561532 0.8309960292 0 2.6717968909 2.753414228 2.8236298221 0 -0.8835760244 1.3929247911 -0.700576098 0 2.733331615 -1.0153125809 -0.7846761256 0 3.510852531 -1.3686459563 -0.3316827678 0 2.0310983331 1.5729257642 -0.0904381074 0 2.3261055544 0.6631840644 -0.3116931245 0 -3.4492012341 -1.1983042332 0.3988211429 0 -2.9548737072 -1.4663666755 -0.4059780589 0 -1.20001829 -0.4136263097 1.6905502106 0 -1.2954559947 -0.2643660318 2.6395050883 0 -2.0842936048 -0.7010403688 1.349830773 0 -1.7126566898 -1.6739335439 -1.6979286932 0 -0.9219913762 -1.9229928961 -1.1570119522 0 -1.7802065451 -2.3192954388 -2.4121093608 0 -1.5166949173 1.0130096272 -2.0666919099 0 -2.4074127759 1.3804858652 -2.1331258412 0 -1.6329820911 0.0340657601 -2.0237521216 0 2.4934913162 1.8219548321 0.7425108719 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:.3052,-2.1646,.0512;1.1528,-1.7608,-.2207;-.0615,-1.5748,.7362;.5807,1.5682,.102;2.9202,-1.1158,-1.7278;-3.8321,-2.0142,.7446;3.2945,2.2981,2.2416;3.9733,2.9573,2.0452;-.4603,1.5876,.2094;-.7395,.8388,.831;2.6718,2.7534,2.8236;-.8836,1.3929,-.7006;2.7333,-1.0153,-.7847;3.5109,-1.3686,-.3317;2.0311,1.5729,-.0904;2.3261,.6632,-.3117;-3.4492,-1.1983,.3988;-2.9549,-1.4664,-.406;-1.2,-.4136,1.6905;-1.2955,-.2644,2.6395;-2.0843,-.701,1.3498;-1.7127,-1.6739,-1.6979;-.922,-1.923,-1.157;-1.7802,-2.3193,-2.4121;-1.5167,1.013,-2.0667;-2.4074,1.3805,-2.1331;-1.633,.0341,-2.0238;2.4935,1.822,.7425; 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/ CONF187 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 45 596.5248274982 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) -0.0242979237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977425 0.000000 0.975481 1.557100 0.000000 3.743294 3.393216 3.269969 0.000000 3.332145 2.410682 3.895156 4.003161 0.000000 4.197676 5.083800 3.796160 5.720070 7.246631 0.000000 5.800896 5.208181 5.341210 3.532061 5.248902 8.463231 0.000000 6.608009 5.945650 6.207502 4.149152 5.651082 9.345177 0.966363 0.000000 3.832711 3.741511 3.230596 1.046739 4.742257 4.962636 4.328231 4.990344 0.000000 3.274072 3.382973 2.508734 1.675197 4.874509 4.208474 4.515825 5.307816 1.012385 0.000000 6.121635 5.652753 5.528242 3.631052 5.978941 8.327867 0.966345 1.530183 4.243046 4.390124 0.000000 3.825465 3.784620 3.398123 1.678986 4.670930 4.731886 5.189641 5.794483 1.022329 1.635110 5.187643 0.000000 2.813441 1.836315 3.230615 3.477729 0.966688 6.814788 4.522419 5.032669 4.238242 4.255380 5.217946 4.346113 0.000000 3.325135 2.393036 3.734207 4.171206 1.536851 7.449437 4.484855 4.957583 4.980187 4.928450 5.258459 5.203206 0.966740 0.000000 4.119221 3.449987 3.869120 1.463125 3.271169 6.924005 2.749654 3.201524 2.509461 3.010656 3.208713 2.983286 2.770212 3.301623 0.000000 3.494597 2.694601 3.436125 2.009146 2.350103 6.797619 3.182804 3.678506 2.981661 3.276319 3.784021 3.314484 1.790781 2.352097 0.981638 0.000000 3.892285 4.677446 3.425230 4.897108 6.715566 0.965316 7.816575 8.664503 4.090251 3.417466 7.678697 3.808618 6.297449 7.000357 6.160582 6.109348 0.000000 3.365169 4.122370 3.112552 4.686885 6.032151 1.547065 7.761199 8.577715 3.990974 3.428082 7.739273 3.542966 5.718614 6.466891 5.847801 5.694964 0.981794 0.000000 2.831804 3.317139 1.885573 3.101926 5.399484 3.222514 5.278094 6.184861 2.597209 1.587264 5.128837 3.013511 4.686151 5.214767 4.190277 4.195480 2.709817 2.929712 0.000000 3.587819 4.051405 2.619653 3.649245 6.129445 3.617636 5.271880 6.204229 3.167363 2.190140 4.987985 3.751320 5.340418 5.757429 4.679123 4.762943 3.245231 3.670619 0.965351 0.000000 3.088380 3.750775 2.287309 3.715992 5.889730 2.268385 6.222705 7.110685 3.029084 2.109202 6.060176 3.167109 5.278674 5.880378 4.917494 4.906464 1.736279 2.103925 0.990272 1.573597 0.000000 2.715079 3.225003 2.942960 4.360129 4.666475 3.251713 7.507940 8.233466 3.980411 3.695427 7.698658 3.329821 4.586352 5.407853 5.209781 4.867789 2.763724 1.804252 3.651433 4.579767 3.220788 0.000000 1.738952 2.282050 2.108517 4.003955 3.967366 3.477513 6.866409 7.618124 3.795293 3.407749 7.115448 3.347405 3.784693 4.542970 4.698911 4.237099 3.054927 2.214762 3.234826 4.159815 3.021320 0.989835 0.000000 3.231157 3.703616 3.663325 5.196860 4.900080 3.777300 8.290396 8.989632 4.886519 4.644801 8.541995 4.184958 4.972015 5.764305 5.921620 5.492607 3.455936 2.476266 4.560703 5.475082 4.106508 0.964940 1.571260 0.000000 4.231034 4.269453 4.082917 3.067678 4.932826 4.735851 6.584892 7.129394 2.574259 3.005171 6.669911 1.552884 4.880613 5.827416 4.099503 4.239046 3.834481 3.312648 4.031432 4.881488 3.864293 2.719200 3.130703 3.360507 0.000000 4.969587 5.118643 4.740224 3.736304 5.897395 4.672765 7.245167 7.788358 3.053136 3.444060 7.228605 2.091514 5.829702 6.769696 4.889784 5.122337 3.761148 3.374511 4.392851 5.169138 4.070399 3.162524 3.751299 3.762925 0.965832 0.000000 3.591070 3.772712 3.560207 3.431164 4.705462 4.085966 6.899248 7.518806 2.962364 3.097659 7.030156 2.039339 4.658455 5.593723 4.419421 4.359049 3.268983 2.572137 3.766156 4.684971 3.482115 1.740624 2.255399 2.389729 0.986761 1.557097 0.000000 4.599929 3.944824 4.250366 2.033074 3.861957 7.397922 1.765130 2.275077 3.010681 3.380310 2.287021 3.697452 3.231085 3.516937 0.984696 1.575473 6.675004 6.466588 4.420251 4.723076 5.262172 5.989045 5.412794 6.735434 4.962621 5.699390 5.279824 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:.6728,1.551,1.3655;-.1589,1.8619,.9568;.5482,.5971,1.5267;-1.2015,-.8166,-.8466;-1.5559,3.1574,-.52;3.979,-1.0273,1.5694;-4.4246,-1.101,.5697;-5.2424,-1.0868,.0551;-.3436,-1.4162,-.8372;.0559,-1.4018,.0929;-4.2429,-2.0388,.7155;.3484,-1.0016,-1.4652;-1.6912,2.4779,.154;-2.3272,2.8579,.7751;-2.3991,.0213,-.913;-2.1978,.8967,-.517;3.3874,-1.1851,.8231;3.2943,-.3144,.3793;.7667,-1.2757,1.5065;.53,-1.9445,2.1611;1.7432,-1.3459,1.3573;2.6621,1.163,-.4411;1.946,1.4321,.187;3.192,1.9498,-.6182;1.4234,-.3198,-2.3545;2.0472,-.9789,-2.6851;1.9378,.2479,-1.7325;-3.1278,-.3673,-.3766; 0.9490705 0.4401882 0.4117582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.04D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774227479786 -688.791078867834 -0.016851388049 -688.791142490075 -0.000063622241 -688.791154265962 -0.000011775886 -688.791160678573 -0.000006412612 -688.791160730524 -0.000000051951 -688.791160758970 -0.000000028445 -688.791160759055 -0.000000000086 -688.791160759172 -0.000000000117 -688.791160759 9 6.862911281862e+02 -2.807951815225e+03 8.363566043925e+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. PT1241.800S Tue Aug 1 13:26:37 2023 -19.17143 -19.14893 -19.14120 -19.14044 -19.13655 -19.13354 -19.12918 -19.12893 -19.11975 -1.07585 -1.03768 -1.03254 -1.02909 -1.02812 -1.01624 -1.01189 -1.00975 -1.00035 -0.57401 -0.56982 -0.55536 -0.54902 -0.54629 -0.54240 -0.54109 -0.53870 -0.53348 -0.52695 -0.44756 -0.44322 -0.43316 -0.41669 -0.40855 -0.40047 -0.39469 -0.39024 -0.37826 -0.34538 -0.34332 -0.33905 -0.33723 -0.33424 -0.33152 -0.32853 -0.32285 -0.00039 0.02358 0.03464 0.04669 0.05695 0.06964 0.09012 0.09676 0.10025 0.10369 0.11052 0.12190 0.12707 0.13265 0.13743 0.14514 0.14872 0.14942 0.15660 0.16954 0.17406 0.17706 0.18220 0.18831 0.19194 0.19887 0.20131 0.21051 0.21876 0.22321 0.23043 0.23926 0.24083 0.24721 0.25184 0.25519 0.26013 0.26889 0.27023 0.27599 0.27894 0.29147 0.29270 0.29562 0.30594 0.31136 0.32474 0.33504 0.35112 0.36744 0.38596 0.41979 0.43316 0.44265 0.45921 0.46819 0.47824 0.48332 0.48576 0.49804 0.50476 0.50928 0.51909 0.52398 0.52987 0.53617 0.54339 0.55786 0.56367 0.57384 0.58521 0.58575 0.59603 0.60582 0.61632 0.62276 0.64057 0.64459 0.64914 0.66314 0.67374 0.69225 0.69693 0.70695 0.72034 0.72573 0.73545 0.75403 0.76158 0.76797 0.77956 0.78627 0.79687 0.80755 0.81588 0.82242 0.83075 0.84587 0.85194 0.85810 0.87609 0.88137 0.88745 0.89207 0.90011 0.90322 0.90982 0.92149 0.92728 0.94219 0.94562 0.95897 0.96412 0.97503 0.98147 0.98680 0.99137 0.99832 1.01208 1.01578 1.01697 1.02048 1.02287 1.03692 1.04382 1.05209 1.05729 1.06408 1.07609 1.09057 1.10124 1.10591 1.10702 1.11944 1.12249 1.14093 1.14632 1.15235 1.16019 1.17117 1.17688 1.17849 1.19222 1.19977 1.20416 1.20542 1.22176 1.23138 1.24130 1.25481 1.26919 1.28191 1.29925 1.30704 1.31266 1.32547 1.33657 1.34632 1.36238 1.36734 1.38559 1.39623 1.40911 1.41767 1.43819 1.44102 1.45121 1.47037 1.48166 1.50078 1.52857 1.53551 1.54389 1.54834 1.55643 1.55867 1.56872 1.57705 1.59148 1.59546 1.62138 1.63574 1.65019 1.66290 1.68188 1.68446 1.71815 1.72381 1.74687 1.76214 1.76944 1.79182 1.81285 1.83732 1.87088 1.90112 1.93310 1.96272 2.01023 2.04009 2.06204 2.12096 2.13839 2.14486 2.19128 2.21794 2.24421 2.27665 2.30041 2.31432 2.34685 2.37870 2.67277 2.69165 2.70596 2.71736 2.73066 2.74461 2.76347 2.77294 2.79286 2.80664 2.82940 2.83929 2.85379 2.87133 2.89323 2.92636 2.95700 3.01075 3.04474 3.10460 3.10969 3.12376 3.13906 3.14175 3.15301 3.16659 3.17764 3.20243 3.21594 3.23452 3.25441 3.26978 3.27301 3.28413 3.30673 3.31239 3.31442 3.32737 3.33665 3.34475 3.34588 3.37235 3.38184 3.38540 3.39798 3.41320 3.43427 3.44205 3.45969 3.46170 3.46426 3.47419 3.48277 3.49470 3.51539 3.51670 3.53009 3.53852 3.55594 3.56623 3.57821 3.59710 3.61019 3.61989 3.65893 3.70992 3.77456 3.83445 3.85406 3.86681 3.89854 3.91493 3.96182 3.98089 3.98812 4.01220 4.01631 4.02182 4.02659 4.04147 4.04362 4.07550 4.14161 4.14860 4.15520 4.16093 4.17198 4.17700 4.19282 4.20912 4.22074 4.23411 4.25384 4.27286 4.33136 4.33439 4.37842 4.38211 4.39494 4.40345 4.41498 4.44204 4.55742 4.56071 4.62337 4.63425 4.63993 4.64918 4.66103 4.70887 4.75228 4.75813 4.76072 4.82824 4.84235 4.85008 4.86146 4.87295 4.89242 4.90376 4.93733 5.02601 5.05571 5.05874 5.07485 5.10171 5.10650 5.13220 5.15041 5.15280 5.16483 5.17453 5.18506 5.20191 5.21046 5.21516 5.21955 5.23998 5.24367 5.27863 5.28031 5.29247 5.30097 5.31637 5.32745 5.33789 5.34837 5.36618 5.38152 5.38573 5.39038 5.40031 5.40620 5.41866 5.43147 5.43952 5.44882 5.46290 5.47140 5.47520 5.49030 5.51754 5.53617 5.55805 5.56512 5.56746 5.57358 5.58125 5.58636 5.58806 5.59673 5.59860 5.60789 5.64005 5.64330 5.65558 5.66438 5.67363 5.69561 5.71863 5.72215 5.73978 5.76063 5.77621 5.78579 5.79555 5.84469 5.86841 5.87565 5.90681 5.93739 5.95119 6.71045 6.78551 6.91852 6.92258 6.95229 6.95678 6.97323 6.98110 6.98400 6.98651 6.99964 7.00605 7.02902 7.03291 7.05275 7.06641 7.09571 7.12537 7.15878 14.36321 14.36946 14.37124 14.37839 14.37900 14.38336 14.38829 14.39416 14.40079 14.40372 14.40659 14.41415 14.41982 14.42372 14.42890 14.43578 14.44197 14.44569 14.45115 14.45241 14.46640 14.47434 14.47711 14.48514 14.49704 14.51125 14.53523 14.64054 14.65091 14.66916 14.67411 14.67932 14.68218 14.69086 14.70094 14.83165 14.89869 15.03852 15.04411 15.04557 15.05339 15.05784 15.06508 15.06549 15.07533 49.95481 49.97789 49.99839 50.00932 50.02823 50.03814 50.05835 50.06307 50.07139 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 -0.834647 0.463805 0.375668 0.695417 0.291715 0.295946 -0.621429 0.306438 -0.912398 0.585956 0.302693 0.619245 -0.604313 0.294239 -0.985194 0.499701 -0.774188 0.459780 -0.749575 0.315432 0.471583 -0.759254 0.465734 0.313383 -0.806790 0.297488 0.488789 0.504775 1.00000 -2.4159 0.5884 1.6012 2.9575 -8.2762 -30.6383 -56.0412 3.8035 -1.5140 -8.4076 23.3757 1.0136 -24.3893 3.8035 -1.5140 -8.4076 -89.7326 48.4686 14.3423 -54.9065 -10.9143 4.4861 32.2838 -29.3924 2.4466 -8.5282 -986.5248 -471.6320 -549.3848 306.2530 120.0794 -22.4701 -69.7984 -8.0310 -23.0950 -231.8200 -380.4122 -166.2989 -15.9315 -46.1283 -60.4868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-001 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF187 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7911608 RMSD=4.576e-09 Dipole=0.9731969,-0.123289,0.6257683 Quadrupole=10.237518,-7.0899748,-3.1475432,9.5360274,2.3457138,13.6055405 PG=C01 [X(H19O9)] 0 0.3051672329 -2.1645991551 0.0511529989 0 1.1527868706 -1.7608440088 -0.2206594156 0 -0.0614757734 -1.5747656389 0.7361583885 0 0.5806960433 1.5681943795 0.1020332364 0 2.9202206827 -1.1157696643 -1.7277910408 0 -3.8321071722 -2.0141950109 0.7445678228 0 3.2945268671 2.2981420245 2.2416011008 0 3.9733076159 2.9573415376 2.0452058462 0 -0.4603365802 1.5875497465 0.2094493202 0 -0.7394619696 0.8387561532 0.8309960292 0 2.6717968909 2.753414228 2.8236298221 0 -0.8835760244 1.3929247911 -0.700576098 0 2.733331615 -1.0153125809 -0.7846761256 0 3.510852531 -1.3686459563 -0.3316827678 0 2.0310983331 1.5729257642 -0.0904381074 0 2.3261055544 0.6631840644 -0.3116931245 0 -3.4492012341 -1.1983042332 0.3988211429 0 -2.9548737072 -1.4663666755 -0.4059780589 0 -1.20001829 -0.4136263097 1.6905502106 0 -1.2954559947 -0.2643660318 2.6395050883 0 -2.0842936048 -0.7010403688 1.349830773 0 -1.7126566898 -1.6739335439 -1.6979286932 0 -0.9219913762 -1.9229928961 -1.1570119522 0 -1.7802065451 -2.3192954388 -2.4121093608 0 -1.5166949173 1.0130096272 -2.0666919099 0 -2.4074127759 1.3804858652 -2.1331258412 0 -1.6329820911 0.0340657601 -2.0237521216 0 2.4934913162 1.8219548321 0.7425108719