Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF81 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:-1.8456,-1.3755,.7393;-2.4035,-1.7082,-.0076;-2.3031,-1.6273,1.5486;1.2317,1.0405,1.8598;-.127,1.4451,-2.8572;-.2143,-1.8366,.6639;1.3979,-1.1333,-1.9566;1.1871,-1.4902,-1.0692;.7467,1.902,1.5569;-.1637,1.6206,1.1238;2.3269,-.8877,-1.9024;1.2792,2.2955,.7775;.1641,1.2374,-1.9639;.5975,.348,-2.0124;1.9221,-.2226,2.2449;1.6559,-.4466,3.1445;.7583,-1.9851,.5837;.9006,-2.9175,.7779;-1.3521,1.2672,.3445;-1.5812,.3292,.5337;-.9707,1.2538,-.5588;-3.3243,-2.2071,-1.3274;-4.2364,-1.9603,-1.138;-3.336,-3.1696,-1.3213;1.9,2.7859,-.552;1.6513,3.7107,-.658;1.3289,2.2949,-1.1861;1.5187,-.9191,1.6733; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228839/Gau-13495.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228839/" 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/ CONF81 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 R30 1 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 17 10 12 19 25 14 21 27 16 28 18 28 20 21 23 24 26 27 0.9899 0.9631 1.6968 1.7373 1.6848 1.034 1.49 0.9622 0.9872 0.9794 0.9625 1.6847 1.7779 1.0468 1.0226 1.4644 1.5471 0.9906 1.8062 1.755 0.9645 0.9872 0.963 1.7035 0.9839 0.9807 0.9637 0.9627 0.9635 0.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 6 6 6 8 8 18 10 10 20 13 2 2 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 21 27 21 27 27 16 28 28 8 18 28 18 28 28 20 21 21 19 23 24 24 26 27 27 106.1647 114.6428 109.0421 115.0198 115.3595 96.61 104.4582 104.3687 103.6536 107.7694 107.4369 103.9423 106.3077 122.0185 118.8264 108.7304 105.7975 93.8279 108.0657 105.017 105.2725 105.7415 105.9516 107.083 114.9162 108.2297 114.2687 108.465 100.247 104.7522 163.9625 106.7071 107.3278 104.0813 107.1669 99.3596 104.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 7 9 9 7 1 13 15 1 9 1 7 9 9 7 1 13 15 2 4 6 8 10 12 14 20 27 28 2 4 6 8 10 12 14 20 27 28 22 15 17 17 19 25 13 19 25 17 22 15 17 17 19 25 13 19 25 17 5 1 4 9 6 7 1 4 10 10 5 1 4 9 6 7 1 4 10 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7163 174.1991 174.8549 180.7523 173.4764 178.5543 177.9328 166.6381 174.3319 180.5582 178.2513 184.7013 178.5349 188.1392 172.6608 174.9004 173.5217 176.36 177.5881 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 20 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 14 27 5 5 14 14 21 21 4 4 4 16 16 16 10 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 21 21 21 25 25 25 25 25 25 17 17 17 17 17 17 21 21 8 18 28 8 18 28 8 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 21 27 5 21 27 6 18 28 6 18 28 16 28 16 28 20 21 20 21 26 27 26 27 19 19 19 12 26 12 26 12 26 6 8 18 6 8 18 13 13 49.8211 -73.4741 162.9469 175.5577 52.2625 -71.3165 -63.3974 173.3074 49.7284 -159.0199 -54.3874 80.4869 -174.8806 -41.0014 63.6311 45.6292 -65.9841 174.9019 63.2886 -79.208 169.1786 -148.0582 -13.7515 84.5241 103.5818 -122.1116 -23.836 154.39 -88.6666 40.8505 46.9762 163.9196 -66.5632 -89.354 22.5486 159.8372 -88.2602 16.3813 -92.2044 128.6048 20.0191 -161.4521 90.874 86.5939 -21.08 -163.8814 71.9435 -36.1634 152.4851 44.1051 -85.8807 165.7392 23.3985 -84.9815 -49.0583 63.3863 -166.7079 64.2577 176.7022 -53.3919 13.2065 -99.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 609.3661658685 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= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 36 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00074 0.00148 0.00191 0.00248 0.00314 0.00376 0.00427 0.00652 0.00766 0.01041 0.01082 0.01149 0.01360 0.01596 0.01868 0.02005 0.02188 0.02503 0.02593 0.03409 0.03493 0.03579 0.03766 0.03980 0.04201 0.04344 0.04361 0.04624 0.04775 0.04873 0.05218 0.05312 0.05484 0.05728 0.05995 0.06048 0.06212 0.06833 0.06964 0.07078 0.07355 0.07511 0.07749 0.07832 0.08037 0.08269 0.08528 0.08701 0.09391 0.09875 0.10381 0.10959 0.11058 0.11766 0.12119 0.13597 0.15711 0.15759 0.35841 0.40786 0.42009 0.46936 0.47854 0.48127 0.48675 0.49019 0.49409 0.50151 0.51274 0.54717 0.54744 0.54806 0.54874 0.54949 0.55043 0.55146 0.58519 -1.76495140e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.86372 1.82455 3.28311 3.35343 3.30113 1.93749 2.90644 1.82385 1.86503 1.85783 1.82408 3.26687 3.37003 1.96115 1.92334 2.84797 2.98589 1.86978 3.41720 3.36031 1.82534 1.86699 1.82473 3.27907 1.85848 1.85656 1.82584 1.82572 1.82501 1.86208 1.85585 1.97233 1.95166 2.01941 2.02859 1.63486 1.83596 1.86398 1.90107 1.87330 1.88314 1.82119 1.85587 2.13582 2.11223 1.82915 1.85234 1.64578 1.94291 1.84557 1.84800 1.86099 1.85121 1.87955 1.97247 1.88748 2.00441 1.90988 1.75233 1.84353 2.88046 1.95229 1.93526 1.82878 1.94900 1.74394 1.84689 3.04528 3.10147 3.03769 3.09140 3.16919 2.99926 3.07689 3.09555 2.91544 3.01687 3.10849 3.09967 3.22946 3.07621 3.28713 3.03165 3.06252 3.09490 3.01909 3.06807 0.96026 -1.16126 2.94163 -3.13841 1.02325 -1.15704 -1.03668 3.12498 0.94469 -2.79036 -0.93741 1.33997 -3.09027 -0.76442 1.08853 0.83309 -1.22624 3.08861 1.02928 -1.41599 2.80786 -2.60264 -0.31161 1.39216 1.72259 -2.26956 -0.56580 2.88564 -1.37387 0.88162 0.87181 2.89549 -1.13221 -1.64773 0.34707 2.69900 -1.58938 0.29766 -1.62143 2.26629 0.34720 -2.68430 1.67731 1.65317 -0.26841 -2.75224 1.42270 -0.46122 2.63965 0.64668 -1.50314 2.78708 0.33576 -1.65722 -0.88054 1.09854 -2.95983 1.17360 -3.13051 -0.90568 0.07934 -1.90570 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00011 -0.00007 0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00014 0.00009 0.00000 -0.00001 -0.00000 0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00004 0.00000 0.00002 -0.00014 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00004 -0.00011 -0.00001 0.00006 0.00006 -0.00002 -0.00000 0.00008 0.00000 -0.00007 -0.00008 0.00008 -0.00000 -0.00001 0.00006 0.00002 -0.00003 0.00001 -0.00006 0.00000 -0.00003 0.00006 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00007 -0.00003 -0.00003 -0.00001 0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00010 0.00015 0.00018 0.00004 0.00010 0.00012 0.00006 0.00012 0.00015 -0.00006 0.00001 -0.00014 -0.00007 -0.00009 -0.00002 0.00011 0.00014 0.00003 0.00006 -0.00001 0.00002 -0.00000 -0.00006 -0.00002 0.00005 -0.00000 0.00003 -0.00017 -0.00017 -0.00016 -0.00002 -0.00002 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0.00006 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00007 -0.00003 -0.00003 -0.00001 0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00010 0.00015 0.00018 0.00004 0.00010 0.00012 0.00006 0.00012 0.00015 -0.00006 0.00001 -0.00014 -0.00007 -0.00009 -0.00002 0.00011 0.00014 0.00003 0.00006 -0.00001 0.00002 -0.00000 -0.00006 -0.00002 0.00005 -0.00000 0.00003 -0.00017 -0.00017 -0.00016 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00008 0.00003 0.00011 0.00010 0.00010 0.00009 0.00039 0.00049 0.00050 -0.00002 0.00001 0.00001 0.00003 -0.00010 -0.00007 -0.00015 -0.00005 -0.00010 -0.00009 0.00000 -0.00004 -0.00046 -0.00047 1.86372 1.82455 3.28322 3.35336 3.30115 1.93749 2.90641 1.82385 1.86502 1.85783 1.82408 3.26686 3.37003 1.96115 1.92334 2.84796 2.98590 1.86978 3.41706 3.36040 1.82535 1.86698 1.82473 3.27917 1.85848 1.85657 1.82584 1.82572 1.82501 1.86208 1.85584 1.97230 1.95172 2.01938 2.02864 1.63482 1.83596 1.86400 1.90093 1.87332 1.88316 1.82119 1.85587 2.13582 2.11227 1.82904 1.85232 1.64584 1.94297 1.84555 1.84800 1.86107 1.85121 1.87948 1.97239 1.88756 2.00441 1.90986 1.75239 1.84355 2.88043 1.95230 1.93521 1.82878 1.94897 1.74400 1.84688 3.04527 3.10145 3.03768 3.09138 3.16920 2.99923 3.07694 3.09554 2.91538 3.01684 3.10846 3.09966 3.22951 3.07616 3.28711 3.03164 3.06249 3.09490 3.01908 3.06805 0.96036 -1.16111 2.94181 -3.13837 1.02334 -1.15692 -1.03662 3.12510 0.94483 -2.79042 -0.93740 1.33982 -3.09034 -0.76451 1.08851 0.83321 -1.22610 3.08864 1.02934 -1.41600 2.80788 -2.60264 -0.31166 1.39213 1.72264 -2.26956 -0.56577 2.88547 -1.37403 0.88146 0.87179 2.89548 -1.13222 -1.64771 0.34710 2.69901 -1.58936 0.29770 -1.62144 2.26637 0.34723 -2.68419 1.67741 1.65326 -0.26832 -2.75185 1.42319 -0.46072 2.63964 0.64669 -1.50313 2.78711 0.33566 -1.65729 -0.88069 1.09848 -2.95992 1.17351 -3.13051 -0.90573 0.07888 -1.90618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.000512 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.245082e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 17 10 12 19 25 14 21 27 16 28 18 28 20 21 23 24 26 27 0.9862 0.9655 1.7373 1.7746 1.7469 1.0253 1.538 0.9651 0.9869 0.9831 0.9653 1.7288 1.7833 1.0378 1.0178 1.5071 1.5801 0.9894 1.8083 1.7782 0.9659 0.988 0.9656 1.7352 0.9835 0.9825 0.9662 0.9661 0.9658 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 6 6 6 8 8 18 10 10 20 13 2 2 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 21 27 21 27 27 16 28 28 8 18 28 18 28 28 20 21 21 19 23 24 24 26 27 27 106.3323 113.0062 111.8219 115.7038 116.2294 93.6708 105.1926 106.7983 108.9231 107.3323 107.896 104.3467 106.3337 122.3734 121.0218 104.8027 106.1311 94.2962 111.3207 105.7436 105.8828 106.6268 106.0666 107.6903 113.0144 108.1449 114.8445 109.4278 100.4013 105.6264 165.0383 111.858 110.8825 104.7811 111.6697 99.9204 105.819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 1 7 9 9 7 1 13 15 1 9 1 7 9 9 7 1 13 2 4 6 8 10 12 14 20 27 28 2 4 6 8 10 12 14 20 27 22 15 17 17 19 25 13 19 25 17 22 15 17 17 19 25 13 19 25 5 1 4 9 6 7 1 4 10 10 5 1 4 9 6 7 1 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7012 174.0465 177.124 181.5813 171.8451 176.2926 177.3619 167.0427 172.8538 178.1032 177.598 185.0344 176.2541 188.3385 173.7009 175.4694 177.3248 172.9813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 20 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 14 27 5 5 14 14 21 21 4 4 4 16 16 16 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 21 21 21 25 25 25 25 25 25 17 17 17 17 17 17 21 8 18 28 8 18 28 8 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 21 27 5 21 27 6 18 28 6 18 28 16 28 16 28 20 21 20 21 26 27 26 27 19 19 19 12 26 12 26 12 26 6 8 18 6 8 18 13 55.019 -66.5354 168.5431 -179.8177 58.6278 -66.2937 -59.3976 179.048 54.1265 -159.8759 -53.7099 76.7745 -177.0595 -43.7978 62.3682 47.7327 -70.2583 176.9643 58.9732 -81.1305 160.8785 -149.1202 -17.8537 79.7646 98.6974 -130.0362 -32.4178 165.3348 -78.7167 50.5129 49.9511 165.8996 -64.8708 -94.408 19.8857 154.6415 -91.0648 17.0544 -92.9013 129.849 19.8933 -153.799 96.1027 94.7196 -15.3787 -157.6915 81.5149 -26.426 151.241 37.0521 -86.1233 159.6877 19.2374 -94.9515 -50.4514 62.9415 -169.5855 67.2422 -179.3649 -51.8919 4.5458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0250581592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8456,-1.3755,.7393;-2.4035,-1.7082,-.0076;-2.3031,-1.6273,1.5486;1.2317,1.0404,1.8598;-.127,1.4451,-2.8572;-.2143,-1.8366,.6639;1.3979,-1.1333,-1.9566;1.1871,-1.4902,-1.0692;.7467,1.902,1.5569;-.1637,1.6207,1.1238;2.3269,-.8877,-1.9024;1.2792,2.2955,.7775;.1641,1.2374,-1.9639;.5975,.348,-2.0124;1.9221,-.2226,2.245;1.6559,-.4466,3.1445;.7583,-1.9851,.5838;.9006,-2.9175,.7779;-1.3521,1.2672,.3445;-1.5812,.3292,.5337;-.9707,1.2538,-.5588;-3.3243,-2.2071,-1.3274;-4.2364,-1.9602,-1.1379;-3.336,-3.1696,-1.3213;1.9,2.7859,-.552;1.6513,3.7107,-.658;1.3289,2.2949,-1.1861;1.5187,-.9191,1.6734; 0.000000 0.989879 0.000000 0.963131 1.561514 0.000000 4.069624 4.925125 4.439420 0.000000 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5.292091 4.428852 2.010387 6.540475 3.403427 5.153602 4.366257 2.977072 3.415840 5.110395 3.641899 5.581898 5.324014 0.964489 0.000000 2.678783 3.228491 3.229677 3.317565 4.938625 0.987155 2.754636 1.777922 4.007071 3.760728 3.137804 4.316489 4.150670 3.494147 2.687071 3.119324 0.000000 3.149722 3.605041 3.538645 4.116545 5.770838 1.557067 3.302775 2.351835 4.884537 4.674156 3.652231 5.226765 5.032253 4.305974 3.233977 3.503869 0.963040 0.000000 2.717195 3.175265 3.276021 3.003953 3.432696 3.321170 4.315103 4.006189 2.505632 1.464409 4.819483 2.858110 2.761980 3.193865 4.068330 4.452571 3.884370 4.772269 0.000000 1.737338 2.262828 2.319330 3.190111 3.854594 2.564421 4.149181 3.680124 2.989963 2.006278 4.763288 3.479574 3.179423 3.351053 3.937729 4.230514 3.291180 4.093974 0.983866 0.000000 3.059999 3.336152 3.810124 3.278135 2.455784 3.408483 3.641743 3.527920 2.801144 1.901869 4.155177 2.816615 1.806176 2.322173 4.290577 4.848235 3.845151 4.763255 0.980651 1.555967 0.000000 2.673816 1.684785 3.106444 6.439053 5.089329 3.711371 4.883429 4.575302 6.463498 5.536121 5.831606 6.774630 4.943479 4.730553 6.650091 6.920937 4.513214 4.773510 4.330700 3.596492 4.255250 0.000000 3.095497 2.168126 3.326556 6.920308 5.607061 4.408967 5.753190 5.444283 6.856445 5.875776 6.694168 7.225093 5.501905 5.427634 7.238090 7.439752 5.283159 5.565556 4.575248 3.884090 4.618404 0.963712 0.000000 3.112359 2.175166 3.417914 6.979174 5.826894 3.932347 5.192349 4.831485 7.118648 6.244128 6.133051 7.454756 5.664414 5.322064 7.003663 7.230391 4.668642 4.734910 5.137743 4.331611 5.073719 0.962667 1.518849 0.000000 5.745770 6.246052 6.446291 3.051232 3.349692 5.226494 4.193445 4.365830 2.561010 2.902593 3.937096 1.547113 2.721196 3.126071 4.107798 4.916554 5.035407 5.941079 3.699537 4.396885 3.254019 7.268007 7.779742 7.967208 0.000000 6.328467 6.799141 7.000000 3.693972 3.623768 6.000021 5.021432 5.237712 2.999196 3.291975 4.811429 2.049849 3.167726 3.775213 4.895973 5.633974 5.897525 6.823381 3.999506 4.827321 3.594608 7.760410 8.188668 8.523629 0.963516 0.000000 5.220743 5.598592 6.004445 3.295548 2.373689 4.782611 3.514392 3.789545 2.831491 2.831618 3.411425 1.964257 1.755049 2.237844 4.296669 5.135825 4.666472 5.586603 3.253736 3.910252 2.601098 6.476082 7.005773 7.186176 0.984537 1.545086 0.000000 3.521224 4.339562 3.888843 1.989205 5.368764 2.205489 3.638278 2.820926 2.927132 3.095633 3.666084 3.345645 4.440187 4.004839 0.987203 1.551264 1.703456 2.275466 3.845427 3.530807 3.987647 5.841033 6.489104 6.132024 4.338694 5.185298 4.306047 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.90813 3.91310 3.92031 3.92882 3.93523 3.93668 3.94405 3.95834 4.96013 4.97260 4.97939 4.99786 5.01096 5.03340 5.04609 5.06208 5.17708 5.36261 5.38103 5.38815 5.41177 5.43537 5.46230 5.47590 5.49818 5.59484 5.64151 5.65439 5.67080 5.67490 5.67775 5.69372 5.70883 5.74900 5.80372 49.85415 49.85847 49.89126 49.89255 49.90977 49.92260 49.93740 49.94623 49.97710 1-A. -7.0242 2.9490 -1.0531 7.6906 -15.4410 -30.9467 -57.0451 -15.6051 5.2178 1.3698 19.0366 3.5309 -22.5675 -15.6051 5.2178 1.3698 -200.8678 15.0942 20.2362 8.9272 -14.9942 -53.9122 -12.0252 16.6123 -6.8650 -6.1606 -633.2829 -475.0514 -641.0495 -74.7018 64.3006 -66.8416 -20.7745 77.0172 20.3004 -344.8200 -295.5990 -213.3902 60.7477 -27.2139 -44.0566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.000000 2.718576 3.244914 3.277731 3.366366 5.042700 0.986933 2.764458 1.783343 4.035918 3.757599 3.188493 4.363959 4.262308 3.599330 2.716648 3.179895 0.000000 3.193834 3.600923 3.613382 4.184365 5.856280 1.560103 3.282377 2.336492 4.929847 4.688046 3.634586 5.280243 5.128313 4.391277 3.279612 3.581624 0.965607 0.000000 2.756743 3.260325 3.309402 3.029897 3.439742 3.319079 4.229551 3.929828 2.538942 1.507082 4.866561 2.889296 2.769090 3.157433 4.107472 4.573527 3.858688 4.760022 0.000000 1.774559 2.328705 2.365535 3.240488 3.884132 2.561683 4.067043 3.611527 3.037971 2.055357 4.797209 3.525776 3.220533 3.349083 3.992659 4.372457 3.269845 4.089097 0.983465 0.000000 3.146435 3.475909 3.885949 3.309820 2.463819 3.437825 3.560576 3.464057 2.835972 1.941941 4.198090 2.854455 1.808305 2.272272 4.335272 4.963660 3.840560 4.760280 0.982450 1.566184 0.000000 2.729854 1.746881 3.192552 6.584600 5.345976 3.719721 4.886879 4.597049 6.629208 5.710329 5.838184 6.967224 5.198250 4.922203 6.740522 7.066658 4.502394 4.709344 4.487494 3.717526 4.448352 0.000000 3.235107 2.289520 3.517861 7.160865 5.845121 4.494471 5.759975 5.490769 7.116812 6.146912 6.719900 7.494925 5.760783 5.615422 7.426961 7.702139 5.341926 5.575610 4.822529 4.101806 4.871773 0.966193 0.000000 3.214641 2.277757 3.572183 7.122560 6.063099 3.956618 5.179427 4.845726 7.279583 6.414978 6.092937 7.634112 5.901275 5.500593 7.086925 7.370970 4.660666 4.669266 5.296175 4.467907 5.255175 0.966129 1.530764 0.000000 5.875222 6.421080 6.544918 3.066448 3.403408 5.306699 4.229767 4.380358 2.588055 2.927704 4.118010 1.580066 2.742660 3.130061 4.147538 4.975389 5.087026 5.984332 3.744097 4.451837 3.296087 7.489012 8.056656 8.162093 0.000000 6.557545 7.083399 7.199695 3.756992 3.728443 6.151208 5.080817 5.287417 3.100855 3.428762 4.987259 2.134530 3.242954 3.817415 4.965394 5.732198 5.999105 6.912726 4.177425 5.002720 3.761159 8.106042 8.601030 8.836430 0.965753 0.000000 5.378750 5.805778 6.133445 3.342190 2.421246 4.907193 3.591482 3.856076 2.863034 2.856929 3.625992 2.001008 1.778201 2.262447 4.382894 5.246736 4.767987 5.678149 3.280086 3.962603 2.629397 6.721754 7.286020 7.411250 0.985373 1.556426 0.000000 3.593361 4.401924 3.940049 2.041123 5.501699 2.241822 3.691548 2.849320 2.968060 3.111509 3.811658 3.401949 4.574832 4.128353 0.987969 1.559308 1.735208 2.313290 3.874561 3.572260 4.034211 5.911095 6.648001 6.196064 4.402174 5.286087 4.422765 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.04D-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 -2.76353685e+00 1.16021437e+00 -4.14323005e-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 0.000390021 0.000537337 -0.000135929 0.000243826 0.000281706 0.000301501 -0.000987930 -0.000574194 0.002339296 -0.001293397 0.002215585 -0.000981275 -0.001025211 0.000800546 -0.002693368 -0.001412010 0.000310139 -0.000052955 -0.001126606 -0.000499385 -0.002417905 -0.000891002 -0.001465868 0.003358404 0.000718280 0.000803262 0.000130992 0.002193631 0.000141303 0.001282578 0.003542480 0.000354122 -0.000712369 -0.001313012 -0.000468969 0.002081552 -0.000423087 0.001318781 0.001899183 -0.000030980 -0.000585426 -0.000307775 0.001850057 0.000305209 0.001473247 0.000338269 -0.000553051 0.002159197 0.001066548 0.001040150 -0.001015870 0.000833320 -0.002500306 0.000340446 -0.002444464 0.001367329 -0.000072235 -0.000515754 -0.001469152 0.000133928 0.001111839 0.000166317 -0.001767583 0.000774547 0.001393280 -0.001117638 -0.002972908 0.001762177 0.000067138 0.000803528 -0.004189531 -0.000821333 0.002345255 -0.000160895 -0.000079837 0.000376638 0.003132892 -0.000436061 -0.001609372 -0.001290276 -0.001375212 -0.000542503 -0.002173084 -0.001580118 0.004189531 0.001465585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767914895684 -688.767915131608 -0.000000235925 -688.767915132352 -0.000000000743 -688.767915134125 -0.000000001774 -688.767915134188 -0.000000000063 -688.767915134 5 6.863562311299e+02 -2.818355284753e+03 8.414835153528e+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) PT30631.800S Tue Aug 1 13:01:32 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 -0.808592 0.481164 0.334545 0.527755 0.346679 0.448613 -0.714385 0.411795 -0.684819 0.456104 0.308898 0.482745 -0.778800 0.446410 -0.759437 0.334704 -0.759429 0.346122 -0.711013 0.432166 0.361213 -0.647130 0.330423 0.330939 -0.723594 0.328094 0.424982 0.453848 1.00000 -19.17375 -19.14239 -19.13735 -19.13674 -19.13659 -19.13659 -19.13243 -19.12742 -19.12732 -1.07907 -1.03672 -1.03105 -1.02973 -1.02343 -1.01943 -1.01670 -1.00848 -1.00428 -0.57537 -0.56511 -0.54957 -0.54862 -0.54605 -0.54356 -0.54314 -0.53821 -0.53548 -0.53382 -0.44633 -0.43921 -0.42921 -0.42138 -0.41317 -0.40175 -0.39764 -0.39322 -0.37955 -0.34320 -0.33807 -0.33630 -0.33513 -0.33429 -0.33185 -0.32991 -0.32651 -0.00087 0.02683 0.03945 0.04895 0.06280 0.07238 0.08176 0.09164 0.10443 0.10859 0.11460 0.12154 0.12357 0.13664 0.14137 0.14239 0.15015 0.15297 0.16441 0.16646 0.17327 0.17852 0.18294 0.19162 0.20241 0.20725 0.21091 0.21601 0.22169 0.22864 0.23743 0.24377 0.24935 0.25435 0.25624 0.26153 0.27115 0.27571 0.27799 0.28352 0.29076 0.29615 0.30032 0.30272 0.30788 0.31912 0.32833 0.35158 0.36646 0.37874 0.39141 0.44098 0.45519 0.46075 0.47659 0.49414 0.50238 0.50389 0.51118 0.51968 0.52644 0.54528 0.55259 0.56916 0.57206 0.59344 0.60311 0.61062 0.62797 0.63097 0.63883 0.65475 0.68503 0.69088 0.93214 0.93334 0.93707 0.94753 0.95011 0.96246 0.96640 0.97591 0.99673 1.00360 1.01540 1.02082 1.03560 1.04045 1.04921 1.05325 1.06180 1.06951 1.08445 1.08879 1.09818 1.10386 1.11090 1.12118 1.12542 1.13077 1.17259 1.17555 1.21292 1.22808 1.25262 1.26115 1.26570 1.27362 1.28756 1.29454 1.31056 1.32274 1.32815 1.33400 1.34681 1.35530 1.37522 1.38727 1.39527 1.41818 1.42740 1.44251 1.46883 1.48314 1.50703 1.53286 1.54475 1.55241 1.57268 1.57379 1.58254 1.59847 1.61202 1.62622 1.63538 1.65049 1.67239 1.70075 1.71024 1.71778 1.73506 1.75197 1.77950 1.79037 1.82098 1.85479 1.89120 1.97046 2.00413 2.01391 2.02677 2.02982 2.04070 2.05343 2.08893 2.19382 2.22255 2.24124 2.25221 2.27867 2.28613 2.32852 2.33264 2.37633 2.40189 2.40629 2.45892 2.53967 2.56330 2.56822 2.57318 2.59218 2.60957 2.62663 2.64391 2.68915 2.70324 2.71769 2.73569 2.73931 2.76935 2.78230 2.83190 2.84326 2.85634 2.89332 3.07161 3.08023 3.09285 3.09994 3.10143 3.10587 3.11766 3.12778 3.12967 3.13988 3.15091 3.15459 3.16570 3.17535 3.18422 3.18975 3.26645 3.27709 3.29317 3.29711 3.30607 3.30814 3.31266 3.32414 3.33403 3.35037 3.48326 3.65749 3.67202 3.68288 3.69679 3.70566 3.72375 3.73449 3.75000 3.83673 3.87557 3.89331 3.90459 3.91182 3.91337 3.92111 3.92919 3.93532 3.94753 4.95896 4.96440 4.97687 4.99557 5.00707 5.02888 5.03943 5.06368 5.15336 5.36458 5.37228 5.38028 5.40145 5.41991 5.46166 5.46598 5.48525 5.59377 5.63280 5.64675 5.65748 5.66104 5.66834 5.68379 5.69581 5.73501 5.75342 49.84889 49.84973 49.88468 49.88713 49.90303 49.91188 49.92544 49.93798 49.96378 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 -0.787639 0.458927 0.334568 0.519226 0.348042 0.436777 -0.730535 0.413296 -0.648307 0.457705 0.314529 0.482307 -0.765958 0.438956 -0.756071 0.336890 -0.740263 0.342965 -0.736001 0.435841 0.371757 -0.652904 0.331834 0.330306 -0.730942 0.335933 0.418503 0.440255 1.00000 -2.52738776e+00 1.08356102e+00 -1.68640273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4240 2.7541 -0.4286 7.0026 -10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212 21.5000 1.8545 -23.3546 -14.8978 3.1157 1.6212 -197.5327 15.9195 32.0647 10.7890 -24.4341 -53.6522 -15.2306 14.7934 -6.6634 -7.9347 -530.0135 -465.7162 -581.6973 -57.0395 38.3344 -56.3580 -11.1120 65.6211 10.3660 -342.5491 -312.8334 -220.8836 64.0389 -15.6324 -48.7429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7679151 6.947E-9 2.092E-5 -1.2400564,7.6457348,-6.4056783,15.6433775,0.3396696,-10.6587317 C01 [X(H19O9)] -1.6251921 -2.1335213 0.6301354 -0.000028253 -0.000050281 -0.000007644 0.000026665 0.000015384 0.000004137 0.000030560 0.000025391 0.000005319 -0.000016004 0.000003287 0.000026923 -0.000012079 0.000011632 0.000015354 0.000006558 -0.000012221 -0.000022902 0.000022501 0.000007030 0.000005362 0.000009102 0.000036837 -0.000012086 0.000034293 -0.000004014 -0.000036281 -0.000006105 -0.000016220 0.000010358 -0.000004407 -0.000022069 0.000000497 -0.000016130 0.000023201 0.000005545 0.000031725 -0.000041154 -0.000023947 -0.000041406 0.000033148 0.000014158 0.000016229 -0.000009367 -0.000028395 -0.000012648 0.000004204 0.000006341 -0.000044141 -0.000020645 0.000033897 0.000011682 0.000012578 0.000005931 -0.000002555 -0.000031363 -0.000046190 -0.000000145 0.000024503 0.000027292 -0.000008166 0.000024479 0.000031956 0.000003125 -0.000016174 0.000010290 -0.000008545 0.000000592 0.000004018 0.000005544 -0.000010484 -0.000001057 -0.000016430 0.000026470 -0.000036817 -0.000005577 -0.000010821 0.000016112 -0.000004423 -0.000007535 0.000005492 0.000029029 0.000003613 -0.000013663 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,-1.3706,.7888;-2.4842,-1.7637,.0742;-2.3731,-1.5772,1.6212;1.2433,1.0792,1.8887;-.1239,1.5637,-2.8976;-.2598,-1.8391,.6879;1.3193,-1.1073,-1.9612;1.1423,-1.4498,-1.0569;.7639,1.9314,1.5802;-.1277,1.6409,1.1355;2.2784,-1.0111,-2.0121;1.3049,2.3365,.8192;.1824,1.3578,-2.0059;.593,.4588,-2.0534;1.938,-.2375,2.2749;1.7518,-.477,3.192;.712,-1.9809,.5903;.8602,-2.9243,.7336;-1.3347,1.2781,.3092;-1.585,.344,.4882;-.9404,1.2787,-.5906;-3.3504,-2.3909,-1.3071;-4.2945,-2.1904,-1.2611;-3.3043,-3.3556,-1.3335;1.9733,2.8185,-.529;1.8757,3.771,-.6548;1.3648,2.3979,-1.18;1.5133,-.937,1.7213; Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF81 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:-1.9297,-1.3706,.7888;-2.4842,-1.7637,.0742;-2.3731,-1.5772,1.6212;1.2433,1.0792,1.8887;-.1239,1.5637,-2.8976;-.2598,-1.8391,.6879;1.3193,-1.1073,-1.9612;1.1423,-1.4498,-1.0569;.7639,1.9314,1.5802;-.1277,1.6409,1.1355;2.2784,-1.0111,-2.0121;1.3049,2.3365,.8192;.1824,1.3578,-2.0059;.593,.4588,-2.0534;1.938,-.2375,2.2749;1.7518,-.477,3.192;.712,-1.9809,.5903;.8602,-2.9243,.7336;-1.3347,1.2781,.3092;-1.585,.344,.4882;-.9404,1.2787,-.5906;-3.3504,-2.3909,-1.3071;-4.2945,-2.1904,-1.2611;-3.3043,-3.3556,-1.3335;1.9733,2.8185,-.529;1.8757,3.771,-.6548;1.3648,2.3979,-1.18;1.5133,-.937,1.7213; Optimization basicity/ CONF81 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/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 17 10 12 19 25 14 21 27 16 28 18 28 20 21 23 24 26 27 0.9862 0.9655 1.7373 1.7746 1.7469 1.0253 1.538 0.9651 0.9869 0.9831 0.9653 1.7288 1.7833 1.0378 1.0178 1.5071 1.5801 0.9894 1.8083 1.7782 0.9659 0.988 0.9656 1.7352 0.9835 0.9825 0.9662 0.9661 0.9658 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 6 6 6 8 8 18 10 10 20 13 2 2 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 21 27 21 27 27 16 28 28 8 18 28 18 28 28 20 21 21 19 23 24 24 26 27 27 106.3323 113.0062 111.8219 115.7038 116.2294 93.6708 105.1926 106.7983 108.9231 107.3323 107.896 104.3467 106.3337 122.3734 121.0218 104.8027 106.1311 94.2962 111.3207 105.7436 105.8828 106.6268 106.0666 107.6903 113.0144 108.1449 114.8445 109.4278 100.4013 105.6264 165.0383 111.858 110.8825 104.7811 111.6697 99.9204 105.819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 7 9 9 7 1 13 15 1 9 1 7 9 9 7 1 13 15 2 4 6 8 10 12 14 20 27 28 2 4 6 8 10 12 14 20 27 28 22 15 17 17 19 25 13 19 25 17 22 15 17 17 19 25 13 19 25 17 5 1 4 9 6 7 1 4 10 10 5 1 4 9 6 7 1 4 10 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7012 174.0465 177.124 181.5813 171.8451 176.2926 177.3619 167.0427 172.8538 178.1032 177.598 185.0344 176.2541 188.3385 173.7009 175.4694 177.3248 172.9813 175.7872 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 20 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 14 27 5 5 14 14 21 21 4 4 4 16 16 16 10 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 21 21 21 25 25 25 25 25 25 17 17 17 17 17 17 21 21 8 18 28 8 18 28 8 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 21 27 5 21 27 6 18 28 6 18 28 16 28 16 28 20 21 20 21 26 27 26 27 19 19 19 12 26 12 26 12 26 6 8 18 6 8 18 13 13 55.019 -66.5354 168.5431 -179.8177 58.6278 -66.2937 -59.3976 179.048 54.1265 -159.8759 -53.7099 76.7745 -177.0595 -43.7978 62.3682 47.7327 -70.2583 176.9643 58.9732 -81.1305 160.8785 -149.1202 -17.8537 79.7646 98.6974 -130.0362 -32.4178 165.3348 -78.7167 50.5129 49.9511 165.8996 -64.8708 -94.408 19.8857 154.6415 -91.0648 17.0544 -92.9013 129.849 19.8933 -153.799 96.1027 94.7196 -15.3787 -157.6915 81.5149 -26.426 151.241 37.0521 -86.1233 159.6877 19.2374 -94.9515 -50.4514 62.9415 -169.5855 67.2422 -179.3649 -51.8919 4.5458 -109.1886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00022 0.00035 0.00056 0.00072 0.00136 0.00168 0.00179 0.00221 0.00248 0.00319 0.00343 0.00383 0.00404 0.00460 0.00479 0.00549 0.00636 0.00705 0.00781 0.00802 0.00844 0.00883 0.00923 0.00973 0.01051 0.01171 0.01207 0.01286 0.01318 0.01401 0.01455 0.01506 0.01552 0.01596 0.01663 0.01729 0.01754 0.01796 0.01922 0.01979 0.02045 0.02286 0.02351 0.02583 0.02858 0.03131 0.03132 0.03324 0.04244 0.04393 0.04718 0.05140 0.05531 0.05602 0.06157 0.06366 0.06694 0.07810 0.29667 0.33800 0.34645 0.41763 0.42121 0.43250 0.44045 0.44127 0.44915 0.45664 0.45817 0.52310 0.52394 0.52495 0.52555 0.52571 0.52593 0.52616 0.52736 Angle between NR and scaled steps= 5.22 degrees. Angle between quadratic step and forces= 76.10 degrees. 1 2 3 0.06102838 0.00149904 0.00000068 0.00081724 0.00014480 0.00014480 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.86372 1.82455 3.28311 3.35343 3.30113 1.93749 2.90644 1.82385 1.86503 1.85783 1.82408 3.26687 3.37003 1.96115 1.92334 2.84797 2.98589 1.86978 3.41720 3.36031 1.82534 1.86699 1.82473 3.27907 1.85848 1.85656 1.82584 1.82572 1.82501 1.86208 1.85585 1.97233 1.95166 2.01941 2.02859 1.63486 1.83596 1.86398 1.90107 1.87330 1.88314 1.82119 1.85587 2.13582 2.11223 1.82915 1.85234 1.64578 1.94291 1.84557 1.84800 1.86099 1.85121 1.87955 1.97247 1.88748 2.00441 1.90988 1.75233 1.84353 2.88046 1.95229 1.93526 1.82878 1.94900 1.74394 1.84689 3.04528 3.10147 3.03769 3.09140 3.16919 2.99926 3.07689 3.09555 2.91544 3.01687 3.10849 3.09967 3.22946 3.07621 3.28713 3.03165 3.06252 3.09490 3.01909 3.06807 0.96026 -1.16126 2.94163 -3.13841 1.02325 -1.15704 -1.03668 3.12498 0.94469 -2.79036 -0.93741 1.33997 -3.09027 -0.76442 1.08853 0.83309 -1.22624 3.08861 1.02928 -1.41599 2.80786 -2.60264 -0.31161 1.39216 1.72259 -2.26956 -0.56580 2.88564 -1.37387 0.88162 0.87181 2.89549 -1.13221 -1.64773 0.34707 2.69900 -1.58938 0.29766 -1.62143 2.26629 0.34720 -2.68430 1.67731 1.65317 -0.26841 -2.75224 1.42270 -0.46122 2.63965 0.64668 -1.50314 2.78708 0.33576 -1.65722 -0.88054 1.09854 -2.95983 1.17360 -3.13051 -0.90568 0.07934 -1.90570 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00006 -0.00123 -0.00137 0.00257 -0.00005 0.00029 -0.00002 -0.00008 0.00019 -0.00005 -0.00050 -0.00671 -0.00015 -0.00017 -0.00070 0.00009 -0.00015 0.00265 0.00257 0.00003 -0.00001 -0.00014 -0.00257 -0.00011 -0.00016 0.00002 -0.00001 -0.00006 -0.00011 -0.00116 0.01106 0.02696 -0.01144 -0.01770 -0.00611 0.00026 0.00188 0.01186 0.00129 0.00161 0.00056 -0.00018 -0.00679 -0.00119 -0.00377 0.01222 0.00180 -0.00236 0.00343 -0.00067 0.02695 0.00108 0.01206 0.01236 -0.05704 0.00894 -0.00008 -0.00311 0.00373 -0.00627 -0.00284 -0.00416 0.00005 -0.00039 -0.00581 0.00061 0.00697 0.00013 -0.00049 0.00129 0.00587 0.00467 -0.00402 -0.00900 -0.00419 0.00264 -0.00292 -0.00161 -0.01024 0.00944 0.00230 -0.00249 0.00735 0.02062 -0.00205 -0.00017 0.08055 0.04833 0.03323 0.07828 0.04605 0.03096 0.04936 0.01713 0.00204 -0.04517 -0.04441 -0.05215 -0.05140 -0.02684 -0.02608 -0.01151 -0.00513 -0.02169 -0.01530 -0.00911 -0.00273 0.04520 0.03156 0.03628 0.03799 0.02435 0.02907 -0.02484 0.00131 -0.02697 -0.03811 -0.01196 -0.04024 -0.04782 -0.04735 -0.04944 -0.04897 0.03598 0.03291 0.03793 0.03485 -0.03065 -0.02782 -0.03340 -0.03057 0.01511 0.02339 0.01067 0.02183 0.02657 0.03225 0.03699 0.02952 0.03426 0.03982 0.05021 0.02426 0.03991 0.05030 0.02435 -0.04330 -0.04323 -0.00034 0.00006 -0.00127 -0.00136 0.00257 -0.00007 0.00026 -0.00002 -0.00011 0.00017 -0.00005 -0.00047 -0.00672 -0.00014 -0.00012 -0.00071 0.00014 -0.00011 0.00262 0.00258 0.00003 -0.00003 -0.00014 -0.00258 -0.00010 -0.00019 0.00002 -0.00001 -0.00006 -0.00008 -0.00086 0.01104 0.02697 -0.01166 -0.01778 -0.00662 0.00028 0.00156 0.01195 0.00120 0.00161 0.00059 -0.00018 -0.00677 -0.00116 -0.00386 0.01215 0.00177 -0.00221 0.00305 -0.00055 0.02695 0.00070 0.01248 0.01200 -0.05715 0.00874 -0.00001 -0.00317 0.00372 -0.00656 -0.00285 -0.00417 0.00003 -0.00038 -0.00590 0.00067 0.00695 -0.00015 -0.00074 0.00097 0.00575 0.00461 -0.00418 -0.00908 -0.00437 0.00228 -0.00287 -0.00195 -0.01014 0.00942 0.00251 -0.00261 0.00718 0.02051 -0.00221 -0.00032 0.08065 0.04830 0.03323 0.07833 0.04598 0.03091 0.04950 0.01715 0.00208 -0.04519 -0.04466 -0.05181 -0.05128 -0.02673 -0.02621 -0.01144 -0.00506 -0.02172 -0.01535 -0.00914 -0.00277 0.04515 0.03159 0.03611 0.03800 0.02443 0.02896 -0.02527 0.00133 -0.02665 -0.03846 -0.01186 -0.03984 -0.04784 -0.04739 -0.04934 -0.04888 0.03608 0.03307 0.03791 0.03491 -0.03073 -0.02794 -0.03337 -0.03057 0.01510 0.02333 0.01072 0.02179 0.02657 0.03225 0.03703 0.02942 0.03421 0.03994 0.05005 0.02427 0.04001 0.05012 0.02434 -0.04327 -0.04322 1.86339 1.82461 3.28185 3.35207 3.30369 1.93742 2.90670 1.82382 1.86492 1.85800 1.82403 3.26640 3.36331 1.96101 1.92321 2.84727 2.98603 1.86967 3.41982 3.36289 1.82537 1.86697 1.82459 3.27648 1.85838 1.85637 1.82586 1.82571 1.82495 1.86200 1.85499 1.98337 1.97863 2.00776 2.01080 1.62825 1.83623 1.86554 1.91302 1.87450 1.88475 1.82178 1.85570 2.12905 2.11107 1.82530 1.86449 1.64754 1.94070 1.84862 1.84746 1.88794 1.85191 1.89203 1.98448 1.83034 2.01316 1.90986 1.74917 1.84724 2.87390 1.94945 1.93109 1.82881 1.94863 1.73804 1.84756 3.05222 3.10132 3.03695 3.09237 3.17494 3.00388 3.07271 3.08647 2.91107 3.01915 3.10562 3.09772 3.21932 3.08564 3.28964 3.02904 3.06970 3.11541 3.01689 3.06775 1.04092 -1.11296 2.97487 -3.06009 1.06923 -1.12613 -0.98718 -3.14106 0.94677 -2.83555 -0.98208 1.28816 -3.14155 -0.79115 1.06232 0.82166 -1.23130 3.06689 1.01393 -1.42514 2.80509 -2.55748 -0.28002 1.42826 1.76059 -2.24512 -0.53684 2.86037 -1.37253 0.85497 0.83335 2.88363 -1.17205 -1.69557 0.29968 2.64967 -1.63827 0.33373 -1.58836 2.30421 0.38211 -2.71503 1.64937 1.61980 -0.29898 -2.73714 1.44603 -0.45050 2.66144 0.67325 -1.47089 2.82411 0.36518 -1.62301 -0.84061 1.14859 -2.93556 1.21360 -3.08039 -0.88135 0.03607 -1.94892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.184371 0.060776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.169026e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.7595206661 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) -0.0242930373 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986240 0.000000 0.965508 1.562185 0.000000 4.156834 5.026846 4.495098 0.000000 5.045855 5.047283 5.945077 5.001283 0.000000 1.737349 2.308762 2.325005 3.495430 4.945095 0.000000 4.264708 4.363544 5.166047 4.428146 3.177099 3.169679 0.000000 3.584675 3.811765 4.421093 3.883597 3.751411 2.271910 0.983121 0.000000 4.334165 5.145141 4.706626 1.025274 4.579752 4.007636 4.699315 4.304594 0.000000 3.526529 4.274486 3.953910 1.661979 4.033917 3.511170 4.385885 3.996447 1.037794 0.000000 5.067748 5.253715 5.929354 4.544951 3.631052 3.797090 0.965262 1.547785 4.884236 4.767508 0.000000 4.920011 5.632501 5.430274 1.651785 4.056322 4.461149 4.426166 4.228746 1.017786 1.623686 4.491098 0.000000 4.440149 4.602339 5.319776 4.046063 0.965138 4.203821 2.714953 3.115196 3.677890 3.169348 3.162963 3.193607 0.000000 4.217613 4.351481 5.142474 4.043222 1.564484 3.677248 1.728752 2.222042 3.924335 3.476463 2.236655 3.504928 0.989443 0.000000 4.295501 5.169927 4.561459 1.538021 5.852406 3.148638 4.368514 3.633612 2.562262 3.015495 4.369468 3.024129 4.894048 4.585578 0.000000 4.486391 5.414836 4.548897 2.092568 6.690738 3.488925 5.209589 4.401177 3.061705 3.499506 5.257810 3.707472 5.731210 5.452709 0.965931 0.000000 2.718576 3.244914 3.277731 3.366366 5.042700 0.986933 2.764458 1.783343 4.035918 3.757599 3.188493 4.363959 4.262308 3.599330 2.716648 3.179895 0.000000 3.193834 3.600923 3.613382 4.184365 5.856280 1.560103 3.282377 2.336492 4.929847 4.688046 3.634586 5.280243 5.128313 4.391277 3.279612 3.581624 0.965607 0.000000 2.756743 3.260325 3.309402 3.029897 3.439742 3.319079 4.229551 3.929828 2.538942 1.507082 4.866561 2.889296 2.769090 3.157433 4.107472 4.573527 3.858688 4.760022 0.000000 1.774559 2.328705 2.365535 3.240488 3.884132 2.561683 4.067043 3.611527 3.037971 2.055357 4.797209 3.525776 3.220533 3.349083 3.992659 4.372457 3.269845 4.089097 0.983465 0.000000 3.146435 3.475909 3.885949 3.309820 2.463819 3.437825 3.560576 3.464057 2.835972 1.941941 4.198090 2.854455 1.808305 2.272272 4.335272 4.963660 3.840560 4.760280 0.982450 1.566184 0.000000 2.729854 1.746881 3.192552 6.584600 5.345976 3.719721 4.886879 4.597049 6.629208 5.710329 5.838184 6.967224 5.198250 4.922203 6.740522 7.066658 4.502394 4.709344 4.487494 3.717526 4.448352 0.000000 3.235107 2.289520 3.517861 7.160865 5.845121 4.494471 5.759975 5.490769 7.116812 6.146912 6.719900 7.494925 5.760783 5.615422 7.426961 7.702139 5.341926 5.575610 4.822529 4.101806 4.871773 0.966193 0.000000 3.214641 2.277757 3.572183 7.122560 6.063099 3.956618 5.179427 4.845726 7.279583 6.414978 6.092937 7.634112 5.901275 5.500593 7.086925 7.370970 4.660666 4.669266 5.296175 4.467907 5.255175 0.966129 1.530764 0.000000 5.875222 6.421080 6.544918 3.066448 3.403408 5.306699 4.229767 4.380358 2.588055 2.927704 4.118010 1.580066 2.742660 3.130061 4.147538 4.975389 5.087026 5.984332 3.744097 4.451837 3.296087 7.489012 8.056656 8.162093 0.000000 6.557545 7.083399 7.199695 3.756992 3.728443 6.151208 5.080817 5.287417 3.100855 3.428762 4.987259 2.134530 3.242954 3.817415 4.965394 5.732198 5.999105 6.912726 4.177425 5.002720 3.761159 8.106042 8.601030 8.836430 0.965753 0.000000 5.378750 5.805778 6.133445 3.342190 2.421246 4.907193 3.591482 3.856076 2.863034 2.856929 3.625992 2.001008 1.778201 2.262447 4.382894 5.246736 4.767987 5.678149 3.280086 3.962603 2.629397 6.721754 7.286020 7.411250 0.985373 1.556426 0.000000 3.593361 4.401924 3.940049 2.041123 5.501699 2.241822 3.691548 2.849320 2.968060 3.111509 3.811658 3.401949 4.574832 4.128353 0.987969 1.559308 1.735208 2.313290 3.874561 3.572260 4.034211 5.911095 6.648001 6.196064 4.402174 5.286087 4.422765 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1759,.8576,-.9066;-2.9495,.2696,-.7381;-2.4976,1.576,-1.4657;1.9206,1.511,-.6404;.5578,-3.208,.301;-1.3617,1.3425,.5495;-.1689,-.9371,2.4008;-.3898,-.0383,2.0695;2.1378,.7737,-1.3188;1.2448,.3038,-1.5612;.5564,-.8059,3.024;2.6781,.0567,-.8393;.7663,-2.2685,.2274;.4124,-1.84,1.0459;1.5389,2.5604,.4172;1.386,3.4251,.0148;-.8021,1.5356,1.3392;-1.3392,2.0913,1.918;.022,-.5425,-1.806;-.7796,-.0492,-1.5209;.1544,-1.2446,-1.1317;-4.2089,-.8765,-.3481;-4.7161,-1.1332,-1.1293;-4.8586,-.484,.2496;3.2681,-1.18,-.0525;3.8496,-1.7128,-.6099;2.4477,-1.7128,.0662;.6656,2.2719,.7781; 0.8398982 0.4983802 0.4534217 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.04D-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 -688.767915134192 -688.767915134 1 6.863562315369e+02 -2.818355281176e+03 8.414835113681e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D+01 1.09D+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= 1.11D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D-02 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.76D-05 4.66D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.52D-08 1.58D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.65D-11 5.80D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.89D-14 2.09D-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 95.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.333 -0.111 97.356 -0.194 0.459 92.127 90.344 -0.510 91.127 -0.269 0.399 86.226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7824.300S Tue Aug 1 13:17:53 2023 -19.17375 -19.14239 -19.13735 -19.13674 -19.13659 -19.13659 -19.13243 -19.12742 -19.12732 -1.07907 -1.03672 -1.03105 -1.02973 -1.02343 -1.01943 -1.01670 -1.00848 -1.00428 -0.57537 -0.56511 -0.54957 -0.54862 -0.54605 -0.54356 -0.54314 -0.53821 -0.53548 -0.53382 -0.44633 -0.43921 -0.42921 -0.42138 -0.41317 -0.40175 -0.39764 -0.39322 -0.37955 -0.34320 -0.33807 -0.33630 -0.33513 -0.33429 -0.33185 -0.32991 -0.32651 -0.00087 0.02683 0.03945 0.04895 0.06280 0.07238 0.08176 0.09164 0.10443 0.10859 0.11460 0.12154 0.12357 0.13664 0.14137 0.14239 0.15015 0.15297 0.16441 0.16646 0.17327 0.17852 0.18294 0.19162 0.20241 0.20725 0.21091 0.21601 0.22169 0.22864 0.23743 0.24377 0.24935 0.25435 0.25624 0.26153 0.27115 0.27571 0.27799 0.28352 0.29076 0.29615 0.30032 0.30272 0.30788 0.31912 0.32833 0.35158 0.36646 0.37874 0.39141 0.44098 0.45520 0.46075 0.47659 0.49414 0.50238 0.50389 0.51118 0.51968 0.52644 0.54528 0.55259 0.56916 0.57206 0.59344 0.60311 0.61062 0.62797 0.63097 0.63883 0.65475 0.68503 0.69088 0.93214 0.93334 0.93707 0.94753 0.95011 0.96246 0.96640 0.97591 0.99673 1.00360 1.01540 1.02082 1.03560 1.04045 1.04921 1.05325 1.06180 1.06951 1.08445 1.08879 1.09818 1.10386 1.11090 1.12118 1.12542 1.13077 1.17259 1.17555 1.21292 1.22808 1.25262 1.26115 1.26570 1.27362 1.28756 1.29454 1.31056 1.32274 1.32815 1.33400 1.34681 1.35530 1.37522 1.38727 1.39527 1.41818 1.42740 1.44251 1.46883 1.48314 1.50703 1.53286 1.54475 1.55241 1.57268 1.57379 1.58254 1.59847 1.61202 1.62622 1.63538 1.65049 1.67239 1.70075 1.71024 1.71778 1.73506 1.75197 1.77950 1.79037 1.82098 1.85479 1.89120 1.97046 2.00413 2.01391 2.02677 2.02982 2.04070 2.05343 2.08893 2.19382 2.22255 2.24124 2.25221 2.27867 2.28613 2.32852 2.33264 2.37633 2.40189 2.40629 2.45892 2.53967 2.56330 2.56822 2.57318 2.59218 2.60957 2.62663 2.64391 2.68915 2.70324 2.71769 2.73569 2.73931 2.76935 2.78230 2.83190 2.84326 2.85634 2.89332 3.07161 3.08023 3.09285 3.09994 3.10143 3.10587 3.11766 3.12778 3.12967 3.13988 3.15091 3.15459 3.16570 3.17535 3.18422 3.18975 3.26645 3.27709 3.29317 3.29711 3.30607 3.30814 3.31266 3.32414 3.33403 3.35037 3.48326 3.65749 3.67202 3.68288 3.69679 3.70566 3.72375 3.73449 3.75000 3.83673 3.87557 3.89331 3.90459 3.91182 3.91337 3.92111 3.92919 3.93532 3.94753 4.95896 4.96440 4.97687 4.99557 5.00707 5.02888 5.03943 5.06367 5.15336 5.36458 5.37228 5.38028 5.40145 5.41991 5.46166 5.46598 5.48525 5.59377 5.63280 5.64675 5.65748 5.66104 5.66834 5.68379 5.69581 5.73501 5.75342 49.84889 49.84973 49.88468 49.88713 49.90303 49.91188 49.92544 49.93798 49.96378 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 -0.787639 0.458927 0.334568 0.519226 0.348042 0.436778 -0.730534 0.413296 -0.648309 0.457706 0.314529 0.482308 -0.765958 0.438956 -0.756071 0.336890 -0.740263 0.342965 -0.736000 0.435841 0.371757 -0.652903 0.331834 0.330306 -0.730942 0.335932 0.418503 0.440256 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 0.005856 -0.002710 0.810931 0.021040 0.021075 0.039479 0.071598 0.009237 0.023494 1.00000 -2.52738873e+00 1.08356000e+00 -1.68639442e-01 9.73334861e+01 -1.11414234e-01 9.73556478e+01 -1.94135362e-01 4.59016906e-01 9.21269442e+01 -16.3081 -9.9313 -0.0011 -0.0011 0.0006 7.3648 9.0595 17.8707 28.7561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5218 16.1674 28.6312 35.5940 56.1655 61.7054 69.3298 78.8394 88.8685 120.5418 150.5438 173.6109 180.3452 196.7313 201.8411 225.7113 232.8423 252.1373 259.4090 263.8831 270.2019 278.9465 282.9602 295.0141 306.5247 309.5122 326.2111 334.7146 342.2329 362.8160 400.3694 432.7361 450.2696 466.6762 487.1019 508.3738 626.0801 675.4244 710.3417 718.4723 738.7333 778.5601 815.5777 847.6002 858.4387 880.1729 992.6796 1013.2496 1379.4443 1578.4536 1591.5074 1606.5173 1608.1692 1615.2242 1620.1593 1627.0803 1652.8550 1696.4670 1777.6984 2389.3009 2621.7470 2834.2654 3284.0401 3310.4398 3351.7981 3377.4257 3396.9180 3443.2824 3453.9178 3474.0307 3777.9562 3818.0121 3822.4523 3824.9879 3826.7899 3827.8041 3831.4339 3855.5434 5.3256 4.9618 4.8366 5.2454 6.1594 6.1305 5.4202 5.9351 5.5844 6.6117 1.0470 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7679151 6.02E-9 2.092E-5 0.2311956 0.2543584 -688.5135568 -688.5126126 -688.591706 -1.240054,7.6457315,-6.4056775,15.6433724,0.339669,-10.6587373 C01 [X(H19O9)] -1.6251924 -2.133522 0.630134 -1.0820045 0.0046173 -0.17625 0.0041951 -1.0851869 -0.0912355 -0.1488911 -0.0764634 -0.9393358 0.5503813 0.1075651 0.2939071 0.1108323 0.4970904 0.2103279 0.3386192 0.234731 0.8050578 0.3323751 -0.0498543 0.04887 -0.05484 0.3883081 0.0286475 -0.0004203 -0.0001433 0.3859547 0.5938708 -0.4662385 0.2168436 -0.4635102 1.266857 -0.369689 0.2011886 -0.3563467 0.5418051 0.4141324 0.0156489 0.0044788 0.001434 0.3811848 -0.069482 -0.0199113 -0.0097509 0.3040431 1.0685308 -0.1752891 -0.0328883 -0.2061222 0.3806144 0.0266866 -0.0409591 0.0233576 0.3979981 -0.733601 0.0937116 0.1407767 0.0764944 -1.1446221 0.077001 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-0.000005582 -0.000010830 0.000016116 -0.000004367 -0.000007495 0.000005541 0.000029022 0.000003609 -0.000013669 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,-1.3706,.7888;-2.4842,-1.7637,.0742;-2.3731,-1.5772,1.6212;1.2433,1.0792,1.8887;-.1239,1.5637,-2.8976;-.2598,-1.8391,.6879;1.3193,-1.1073,-1.9612;1.1423,-1.4498,-1.0569;.7639,1.9314,1.5802;-.1277,1.6409,1.1355;2.2784,-1.0111,-2.0121;1.3049,2.3365,.8192;.1824,1.3578,-2.0059;.593,.4588,-2.0534;1.938,-.2375,2.2749;1.7518,-.477,3.192;.712,-1.9809,.5903;.8602,-2.9243,.7336;-1.3347,1.2781,.3092;-1.585,.344,.4882;-.9404,1.2787,-.5906;-3.3504,-2.3909,-1.3071;-4.2945,-2.1904,-1.2611;-3.3043,-3.3556,-1.3335;1.9733,2.8185,-.529;1.8757,3.771,-.6548;1.3648,2.3979,-1.18;1.5133,-.937,1.7213; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,-1.3706,.7888;-2.4842,-1.7637,.0742;-2.3731,-1.5772,1.6212;1.2433,1.0792,1.8887;-.1239,1.5637,-2.8976;-.2598,-1.8391,.6879;1.3193,-1.1073,-1.9612;1.1423,-1.4498,-1.0569;.7639,1.9314,1.5802;-.1277,1.6409,1.1355;2.2784,-1.0111,-2.0121;1.3049,2.3365,.8192;.1824,1.3578,-2.0059;.593,.4588,-2.0534;1.938,-.2375,2.2749;1.7518,-.477,3.192;.712,-1.9809,.5903;.8602,-2.9243,.7336;-1.3347,1.2781,.3092;-1.585,.344,.4882;-.9404,1.2787,-.5906;-3.3504,-2.3909,-1.3071;-4.2945,-2.1904,-1.2611;-3.3043,-3.3556,-1.3335;1.9733,2.8185,-.529;1.8757,3.771,-.6548;1.3648,2.3979,-1.18;1.5133,-.937,1.7213; 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/ CONF81 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 45 601.7595206661 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) -0.0242930373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986240 0.000000 0.965508 1.562185 0.000000 4.156834 5.026846 4.495098 0.000000 5.045855 5.047283 5.945077 5.001283 0.000000 1.737349 2.308762 2.325005 3.495430 4.945095 0.000000 4.264708 4.363544 5.166047 4.428146 3.177099 3.169679 0.000000 3.584675 3.811765 4.421093 3.883597 3.751411 2.271910 0.983121 0.000000 4.334165 5.145141 4.706626 1.025274 4.579752 4.007636 4.699315 4.304594 0.000000 3.526529 4.274486 3.953910 1.661979 4.033917 3.511170 4.385885 3.996447 1.037794 0.000000 5.067748 5.253715 5.929354 4.544951 3.631052 3.797090 0.965262 1.547785 4.884236 4.767508 0.000000 4.920011 5.632501 5.430274 1.651785 4.056322 4.461149 4.426166 4.228746 1.017786 1.623686 4.491098 0.000000 4.440149 4.602339 5.319776 4.046063 0.965138 4.203821 2.714953 3.115196 3.677890 3.169348 3.162963 3.193607 0.000000 4.217613 4.351481 5.142474 4.043222 1.564484 3.677248 1.728752 2.222042 3.924335 3.476463 2.236655 3.504928 0.989443 0.000000 4.295501 5.169927 4.561459 1.538021 5.852406 3.148638 4.368514 3.633612 2.562262 3.015495 4.369468 3.024129 4.894048 4.585578 0.000000 4.486391 5.414836 4.548897 2.092568 6.690738 3.488925 5.209589 4.401177 3.061705 3.499506 5.257810 3.707472 5.731210 5.452709 0.965931 0.000000 2.718576 3.244914 3.277731 3.366366 5.042700 0.986933 2.764458 1.783343 4.035918 3.757599 3.188493 4.363959 4.262308 3.599330 2.716648 3.179895 0.000000 3.193834 3.600923 3.613382 4.184365 5.856280 1.560103 3.282377 2.336492 4.929847 4.688046 3.634586 5.280243 5.128313 4.391277 3.279612 3.581624 0.965607 0.000000 2.756743 3.260325 3.309402 3.029897 3.439742 3.319079 4.229551 3.929828 2.538942 1.507082 4.866561 2.889296 2.769090 3.157433 4.107472 4.573527 3.858688 4.760022 0.000000 1.774559 2.328705 2.365535 3.240488 3.884132 2.561683 4.067043 3.611527 3.037971 2.055357 4.797209 3.525776 3.220533 3.349083 3.992659 4.372457 3.269845 4.089097 0.983465 0.000000 3.146435 3.475909 3.885949 3.309820 2.463819 3.437825 3.560576 3.464057 2.835972 1.941941 4.198090 2.854455 1.808305 2.272272 4.335272 4.963660 3.840560 4.760280 0.982450 1.566184 0.000000 2.729854 1.746881 3.192552 6.584600 5.345976 3.719721 4.886879 4.597049 6.629208 5.710329 5.838184 6.967224 5.198250 4.922203 6.740522 7.066658 4.502394 4.709344 4.487494 3.717526 4.448352 0.000000 3.235107 2.289520 3.517861 7.160865 5.845121 4.494471 5.759975 5.490769 7.116812 6.146912 6.719900 7.494925 5.760783 5.615422 7.426961 7.702139 5.341926 5.575610 4.822529 4.101806 4.871773 0.966193 0.000000 3.214641 2.277757 3.572183 7.122560 6.063099 3.956618 5.179427 4.845726 7.279583 6.414978 6.092937 7.634112 5.901275 5.500593 7.086925 7.370970 4.660666 4.669266 5.296175 4.467907 5.255175 0.966129 1.530764 0.000000 5.875222 6.421080 6.544918 3.066448 3.403408 5.306699 4.229767 4.380358 2.588055 2.927704 4.118010 1.580066 2.742660 3.130061 4.147538 4.975389 5.087026 5.984332 3.744097 4.451837 3.296087 7.489012 8.056656 8.162093 0.000000 6.557545 7.083399 7.199695 3.756992 3.728443 6.151208 5.080817 5.287417 3.100855 3.428762 4.987259 2.134530 3.242954 3.817415 4.965394 5.732198 5.999105 6.912726 4.177425 5.002720 3.761159 8.106042 8.601030 8.836430 0.965753 0.000000 5.378750 5.805778 6.133445 3.342190 2.421246 4.907193 3.591482 3.856076 2.863034 2.856929 3.625992 2.001008 1.778201 2.262447 4.382894 5.246736 4.767987 5.678149 3.280086 3.962603 2.629397 6.721754 7.286020 7.411250 0.985373 1.556426 0.000000 3.593361 4.401924 3.940049 2.041123 5.501699 2.241822 3.691548 2.849320 2.968060 3.111509 3.811658 3.401949 4.574832 4.128353 0.987969 1.559308 1.735208 2.313290 3.874561 3.572260 4.034211 5.911095 6.648001 6.196064 4.402174 5.286087 4.422765 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1759,.8576,-.9066;-2.9495,.2696,-.7381;-2.4976,1.576,-1.4657;1.9206,1.511,-.6404;.5578,-3.208,.301;-1.3617,1.3425,.5495;-.1689,-.9371,2.4008;-.3898,-.0383,2.0695;2.1378,.7737,-1.3188;1.2448,.3038,-1.5612;.5564,-.8059,3.024;2.6781,.0567,-.8393;.7663,-2.2685,.2274;.4124,-1.84,1.0459;1.5389,2.5604,.4172;1.386,3.4251,.0148;-.8021,1.5356,1.3392;-1.3392,2.0913,1.918;.022,-.5425,-1.806;-.7796,-.0492,-1.5209;.1544,-1.2446,-1.1317;-4.2089,-.8765,-.3481;-4.7161,-1.1332,-1.1293;-4.8586,-.484,.2496;3.2681,-1.18,-.0525;3.8496,-1.7128,-.6099;2.4477,-1.7128,.0662;.6656,2.2719,.7781; 0.8398982 0.4983802 0.4534217 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.04D-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 -688.767915134168 -688.767915134 1 6.863562337484e+02 -2.818355282565e+03 8.414835105460e+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. PT118.900S Tue Aug 1 13:18:08 2023 -19.17375 -19.14239 -19.13735 -19.13674 -19.13659 -19.13659 -19.13243 -19.12742 -19.12732 -1.07907 -1.03672 -1.03105 -1.02973 -1.02343 -1.01943 -1.01670 -1.00848 -1.00428 -0.57537 -0.56511 -0.54957 -0.54862 -0.54605 -0.54356 -0.54314 -0.53821 -0.53548 -0.53382 -0.44633 -0.43921 -0.42921 -0.42138 -0.41317 -0.40175 -0.39764 -0.39322 -0.37955 -0.34320 -0.33807 -0.33630 -0.33513 -0.33429 -0.33185 -0.32991 -0.32651 -0.00087 0.02683 0.03945 0.04895 0.06280 0.07238 0.08176 0.09164 0.10443 0.10859 0.11460 0.12154 0.12357 0.13664 0.14137 0.14239 0.15015 0.15297 0.16441 0.16646 0.17327 0.17852 0.18294 0.19162 0.20241 0.20725 0.21091 0.21601 0.22169 0.22864 0.23743 0.24377 0.24935 0.25435 0.25624 0.26153 0.27115 0.27571 0.27799 0.28352 0.29076 0.29615 0.30032 0.30272 0.30788 0.31912 0.32833 0.35158 0.36646 0.37874 0.39141 0.44098 0.45519 0.46075 0.47659 0.49414 0.50238 0.50389 0.51118 0.51968 0.52644 0.54528 0.55259 0.56916 0.57206 0.59344 0.60311 0.61062 0.62797 0.63097 0.63883 0.65475 0.68503 0.69088 0.93214 0.93334 0.93707 0.94753 0.95011 0.96246 0.96640 0.97591 0.99673 1.00360 1.01540 1.02082 1.03560 1.04045 1.04921 1.05325 1.06180 1.06951 1.08445 1.08879 1.09818 1.10386 1.11090 1.12118 1.12542 1.13077 1.17259 1.17555 1.21292 1.22808 1.25262 1.26115 1.26570 1.27362 1.28756 1.29454 1.31056 1.32274 1.32815 1.33400 1.34681 1.35530 1.37522 1.38727 1.39527 1.41818 1.42740 1.44251 1.46883 1.48314 1.50703 1.53286 1.54475 1.55241 1.57268 1.57379 1.58254 1.59847 1.61202 1.62622 1.63538 1.65049 1.67239 1.70075 1.71024 1.71778 1.73506 1.75197 1.77950 1.79037 1.82098 1.85479 1.89120 1.97046 2.00413 2.01391 2.02677 2.02982 2.04070 2.05343 2.08893 2.19382 2.22255 2.24124 2.25221 2.27867 2.28613 2.32852 2.33264 2.37633 2.40189 2.40629 2.45892 2.53967 2.56330 2.56822 2.57318 2.59218 2.60957 2.62663 2.64391 2.68915 2.70324 2.71769 2.73569 2.73931 2.76935 2.78230 2.83190 2.84326 2.85634 2.89332 3.07161 3.08023 3.09285 3.09994 3.10143 3.10587 3.11766 3.12778 3.12967 3.13988 3.15091 3.15459 3.16570 3.17535 3.18422 3.18975 3.26645 3.27709 3.29317 3.29711 3.30607 3.30814 3.31266 3.32414 3.33403 3.35037 3.48326 3.65749 3.67202 3.68288 3.69679 3.70566 3.72375 3.73449 3.75000 3.83673 3.87557 3.89331 3.90459 3.91182 3.91337 3.92111 3.92919 3.93532 3.94753 4.95896 4.96440 4.97687 4.99557 5.00707 5.02888 5.03943 5.06368 5.15336 5.36458 5.37228 5.38028 5.40145 5.41991 5.46166 5.46598 5.48525 5.59377 5.63280 5.64675 5.65748 5.66104 5.66834 5.68379 5.69581 5.73501 5.75342 49.84889 49.84973 49.88468 49.88713 49.90303 49.91188 49.92544 49.93798 49.96378 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 -0.787639 0.458927 0.334568 0.519226 0.348042 0.436777 -0.730535 0.413296 -0.648306 0.457705 0.314529 0.482307 -0.765958 0.438956 -0.756071 0.336890 -0.740263 0.342965 -0.736001 0.435841 0.371757 -0.652904 0.331834 0.330306 -0.730942 0.335933 0.418503 0.440255 1.00000 -6.4240 2.7541 -0.4286 7.0026 -10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212 21.5000 1.8545 -23.3546 -14.8978 3.1157 1.6212 -197.5328 15.9195 32.0647 10.7890 -24.4341 -53.6522 -15.2306 14.7934 -6.6634 -7.9347 -530.0133 -465.7163 -581.6973 -57.0394 38.3344 -56.3581 -11.1120 65.6211 10.3660 -342.5490 -312.8333 -220.8836 64.0388 -15.6324 -48.7429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF81water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7679151 RMSD=9.019e-09 Dipole=-1.625192,-2.1335211,0.6301359 Quadrupole=-1.2400588,7.6457359,-6.4056771,15.6433786,0.3396709,-10.6587278 PG=C01 [X(H19O9)] 0 -1.9297251787 -1.3705711344 0.7887567425 0 -2.4842338507 -1.7637477265 0.0741921735 0 -2.3730717459 -1.5771599479 1.6212055895 0 1.2432881813 1.0792107978 1.8886755145 0 -0.1238973628 1.5637202214 -2.8976474149 0 -0.259803519 -1.8391492199 0.6878749948 0 1.3192663168 -1.1073057225 -1.9612398558 0 1.1422952512 -1.4498076153 -1.0568615623 0 0.7639210986 1.9313897817 1.5801562754 0 -0.1276593123 1.6408593161 1.13553046 0 2.2783694527 -1.0110511712 -2.0120925808 0 1.3049453171 2.3365147014 0.8191992956 0 0.1824134743 1.3577591861 -2.0058823417 0 0.5929782476 0.4587714954 -2.0533789297 0 1.9379622942 -0.2375245338 2.2748677783 0 1.7518286404 -0.4769694974 3.1919516565 0 0.7120072167 -1.9809107008 0.5902854522 0 0.8601778672 -2.9242655309 0.7335507974 0 -1.3347176508 1.2781393683 0.3092487378 0 -1.5849657817 0.3440374467 0.4882255113 0 -0.9403731599 1.2787032292 -0.5905847932 0 -3.3504279832 -2.3909117586 -1.3070995126 0 -4.2944649885 -2.1904012588 -1.2610725706 0 -3.3043380603 -3.3555784785 -1.3335296807 0 1.9732957285 2.8184855051 -0.5289917266 0 1.8757413729 3.7710305097 -0.6547665762 0 1.3647966782 2.3978744538 -1.1799714974 0 1.5133416021 -0.9370308261 1.7212687374 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:-1.9297,-1.3706,.7888;-2.4842,-1.7637,.0742;-2.3731,-1.5772,1.6212;1.2433,1.0792,1.8887;-.1239,1.5637,-2.8976;-.2598,-1.8391,.6879;1.3193,-1.1073,-1.9612;1.1423,-1.4498,-1.0569;.7639,1.9314,1.5802;-.1277,1.6409,1.1355;2.2784,-1.0111,-2.0121;1.3049,2.3365,.8192;.1824,1.3578,-2.0059;.593,.4588,-2.0534;1.938,-.2375,2.2749;1.7518,-.477,3.192;.712,-1.9809,.5903;.8602,-2.9243,.7336;-1.3347,1.2781,.3092;-1.585,.344,.4882;-.9404,1.2787,-.5906;-3.3504,-2.3909,-1.3071;-4.2945,-2.1904,-1.2611;-3.3043,-3.3556,-1.3335;1.9733,2.8185,-.529;1.8757,3.771,-.6548;1.3648,2.3979,-1.18;1.5133,-.937,1.7213; 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/ CONF81 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 45 601.7595206661 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) -0.0242930373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986240 0.000000 0.965508 1.562185 0.000000 4.156834 5.026846 4.495098 0.000000 5.045855 5.047283 5.945077 5.001283 0.000000 1.737349 2.308762 2.325005 3.495430 4.945095 0.000000 4.264708 4.363544 5.166047 4.428146 3.177099 3.169679 0.000000 3.584675 3.811765 4.421093 3.883597 3.751411 2.271910 0.983121 0.000000 4.334165 5.145141 4.706626 1.025274 4.579752 4.007636 4.699315 4.304594 0.000000 3.526529 4.274486 3.953910 1.661979 4.033917 3.511170 4.385885 3.996447 1.037794 0.000000 5.067748 5.253715 5.929354 4.544951 3.631052 3.797090 0.965262 1.547785 4.884236 4.767508 0.000000 4.920011 5.632501 5.430274 1.651785 4.056322 4.461149 4.426166 4.228746 1.017786 1.623686 4.491098 0.000000 4.440149 4.602339 5.319776 4.046063 0.965138 4.203821 2.714953 3.115196 3.677890 3.169348 3.162963 3.193607 0.000000 4.217613 4.351481 5.142474 4.043222 1.564484 3.677248 1.728752 2.222042 3.924335 3.476463 2.236655 3.504928 0.989443 0.000000 4.295501 5.169927 4.561459 1.538021 5.852406 3.148638 4.368514 3.633612 2.562262 3.015495 4.369468 3.024129 4.894048 4.585578 0.000000 4.486391 5.414836 4.548897 2.092568 6.690738 3.488925 5.209589 4.401177 3.061705 3.499506 5.257810 3.707472 5.731210 5.452709 0.965931 0.000000 2.718576 3.244914 3.277731 3.366366 5.042700 0.986933 2.764458 1.783343 4.035918 3.757599 3.188493 4.363959 4.262308 3.599330 2.716648 3.179895 0.000000 3.193834 3.600923 3.613382 4.184365 5.856280 1.560103 3.282377 2.336492 4.929847 4.688046 3.634586 5.280243 5.128313 4.391277 3.279612 3.581624 0.965607 0.000000 2.756743 3.260325 3.309402 3.029897 3.439742 3.319079 4.229551 3.929828 2.538942 1.507082 4.866561 2.889296 2.769090 3.157433 4.107472 4.573527 3.858688 4.760022 0.000000 1.774559 2.328705 2.365535 3.240488 3.884132 2.561683 4.067043 3.611527 3.037971 2.055357 4.797209 3.525776 3.220533 3.349083 3.992659 4.372457 3.269845 4.089097 0.983465 0.000000 3.146435 3.475909 3.885949 3.309820 2.463819 3.437825 3.560576 3.464057 2.835972 1.941941 4.198090 2.854455 1.808305 2.272272 4.335272 4.963660 3.840560 4.760280 0.982450 1.566184 0.000000 2.729854 1.746881 3.192552 6.584600 5.345976 3.719721 4.886879 4.597049 6.629208 5.710329 5.838184 6.967224 5.198250 4.922203 6.740522 7.066658 4.502394 4.709344 4.487494 3.717526 4.448352 0.000000 3.235107 2.289520 3.517861 7.160865 5.845121 4.494471 5.759975 5.490769 7.116812 6.146912 6.719900 7.494925 5.760783 5.615422 7.426961 7.702139 5.341926 5.575610 4.822529 4.101806 4.871773 0.966193 0.000000 3.214641 2.277757 3.572183 7.122560 6.063099 3.956618 5.179427 4.845726 7.279583 6.414978 6.092937 7.634112 5.901275 5.500593 7.086925 7.370970 4.660666 4.669266 5.296175 4.467907 5.255175 0.966129 1.530764 0.000000 5.875222 6.421080 6.544918 3.066448 3.403408 5.306699 4.229767 4.380358 2.588055 2.927704 4.118010 1.580066 2.742660 3.130061 4.147538 4.975389 5.087026 5.984332 3.744097 4.451837 3.296087 7.489012 8.056656 8.162093 0.000000 6.557545 7.083399 7.199695 3.756992 3.728443 6.151208 5.080817 5.287417 3.100855 3.428762 4.987259 2.134530 3.242954 3.817415 4.965394 5.732198 5.999105 6.912726 4.177425 5.002720 3.761159 8.106042 8.601030 8.836430 0.965753 0.000000 5.378750 5.805778 6.133445 3.342190 2.421246 4.907193 3.591482 3.856076 2.863034 2.856929 3.625992 2.001008 1.778201 2.262447 4.382894 5.246736 4.767987 5.678149 3.280086 3.962603 2.629397 6.721754 7.286020 7.411250 0.985373 1.556426 0.000000 3.593361 4.401924 3.940049 2.041123 5.501699 2.241822 3.691548 2.849320 2.968060 3.111509 3.811658 3.401949 4.574832 4.128353 0.987969 1.559308 1.735208 2.313290 3.874561 3.572260 4.034211 5.911095 6.648001 6.196064 4.402174 5.286087 4.422765 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1759,.8576,-.9066;-2.9495,.2696,-.7381;-2.4976,1.576,-1.4657;1.9206,1.511,-.6404;.5578,-3.208,.301;-1.3617,1.3425,.5495;-.1689,-.9371,2.4008;-.3898,-.0383,2.0695;2.1378,.7737,-1.3188;1.2448,.3038,-1.5612;.5564,-.8059,3.024;2.6781,.0567,-.8393;.7663,-2.2685,.2274;.4124,-1.84,1.0459;1.5389,2.5604,.4172;1.386,3.4251,.0148;-.8021,1.5356,1.3392;-1.3392,2.0913,1.918;.022,-.5425,-1.806;-.7796,-.0492,-1.5209;.1544,-1.2446,-1.1317;-4.2089,-.8765,-.3481;-4.7161,-1.1332,-1.1293;-4.8586,-.484,.2496;3.2681,-1.18,-.0525;3.8496,-1.7128,-.6099;2.4477,-1.7128,.0662;.6656,2.2719,.7781; 0.8398982 0.4983802 0.4534217 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.04D-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 -688.767915134168 -688.767915134 1 6.863562337484e+02 -2.818355282565e+03 8.414835105460e+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. PT1524S Tue Aug 1 13:21:45 2023 -19.17375 -19.14239 -19.13735 -19.13674 -19.13659 -19.13659 -19.13243 -19.12742 -19.12732 -1.07907 -1.03672 -1.03105 -1.02973 -1.02343 -1.01943 -1.01670 -1.00848 -1.00428 -0.57537 -0.56511 -0.54957 -0.54862 -0.54605 -0.54356 -0.54314 -0.53821 -0.53548 -0.53382 -0.44633 -0.43921 -0.42921 -0.42138 -0.41317 -0.40175 -0.39764 -0.39322 -0.37955 -0.34320 -0.33807 -0.33630 -0.33513 -0.33429 -0.33185 -0.32991 -0.32651 -0.00087 0.02683 0.03945 0.04895 0.06280 0.07238 0.08176 0.09164 0.10443 0.10859 0.11460 0.12154 0.12357 0.13664 0.14137 0.14239 0.15015 0.15297 0.16441 0.16646 0.17327 0.17852 0.18294 0.19162 0.20241 0.20725 0.21091 0.21601 0.22169 0.22864 0.23743 0.24377 0.24935 0.25435 0.25624 0.26153 0.27115 0.27571 0.27799 0.28352 0.29076 0.29615 0.30032 0.30272 0.30788 0.31912 0.32833 0.35158 0.36646 0.37874 0.39141 0.44098 0.45519 0.46075 0.47659 0.49414 0.50238 0.50389 0.51118 0.51968 0.52644 0.54528 0.55259 0.56916 0.57206 0.59344 0.60311 0.61062 0.62797 0.63097 0.63883 0.65475 0.68503 0.69088 0.93214 0.93334 0.93707 0.94753 0.95011 0.96246 0.96640 0.97591 0.99673 1.00360 1.01540 1.02082 1.03560 1.04045 1.04921 1.05325 1.06180 1.06951 1.08445 1.08879 1.09818 1.10386 1.11090 1.12118 1.12542 1.13077 1.17259 1.17555 1.21292 1.22808 1.25262 1.26115 1.26570 1.27362 1.28756 1.29454 1.31056 1.32274 1.32815 1.33400 1.34681 1.35530 1.37522 1.38727 1.39527 1.41818 1.42740 1.44251 1.46883 1.48314 1.50703 1.53286 1.54475 1.55241 1.57268 1.57379 1.58254 1.59847 1.61202 1.62622 1.63538 1.65049 1.67239 1.70075 1.71024 1.71778 1.73506 1.75197 1.77950 1.79037 1.82098 1.85479 1.89120 1.97046 2.00413 2.01391 2.02677 2.02982 2.04070 2.05343 2.08893 2.19382 2.22255 2.24124 2.25221 2.27867 2.28613 2.32852 2.33264 2.37633 2.40189 2.40629 2.45892 2.53967 2.56330 2.56822 2.57318 2.59218 2.60957 2.62663 2.64391 2.68915 2.70324 2.71769 2.73569 2.73931 2.76935 2.78230 2.83190 2.84326 2.85634 2.89332 3.07161 3.08023 3.09285 3.09994 3.10143 3.10587 3.11766 3.12778 3.12967 3.13988 3.15091 3.15459 3.16570 3.17535 3.18422 3.18975 3.26645 3.27709 3.29317 3.29711 3.30607 3.30814 3.31266 3.32414 3.33403 3.35037 3.48326 3.65749 3.67202 3.68288 3.69679 3.70566 3.72375 3.73449 3.75000 3.83673 3.87557 3.89331 3.90459 3.91182 3.91337 3.92111 3.92919 3.93532 3.94753 4.95896 4.96440 4.97687 4.99557 5.00707 5.02888 5.03943 5.06368 5.15336 5.36458 5.37228 5.38028 5.40145 5.41991 5.46166 5.46598 5.48525 5.59377 5.63280 5.64675 5.65748 5.66104 5.66834 5.68379 5.69581 5.73501 5.75342 49.84889 49.84973 49.88468 49.88713 49.90303 49.91188 49.92544 49.93798 49.96378 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 -0.787639 0.458927 0.334568 0.519226 0.348042 0.436777 -0.730535 0.413296 -0.648306 0.457705 0.314529 0.482307 -0.765958 0.438956 -0.756071 0.336890 -0.740263 0.342965 -0.736001 0.435841 0.371757 -0.652904 0.331834 0.330306 -0.730942 0.335933 0.418503 0.440255 1.00000 -6.4240 2.7541 -0.4286 7.0026 -10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212 21.5000 1.8545 -23.3546 -14.8978 3.1157 1.6212 -197.5328 15.9195 32.0647 10.7890 -24.4341 -53.6522 -15.2306 14.7934 -6.6634 -7.9347 -530.0133 -465.7163 -581.6973 -57.0394 38.3344 -56.3581 -11.1120 65.6211 10.3660 -342.5490 -312.8333 -220.8836 64.0388 -15.6324 -48.7429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF81 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7679151 RMSD=9.020e-09 Dipole=-1.625192,-2.1335211,0.6301359 Quadrupole=-1.2400588,7.6457359,-6.4056771,15.6433786,0.3396709,-10.6587278 PG=C01 [X(H19O9)] 0 -1.9297251787 -1.3705711344 0.7887567425 0 -2.4842338507 -1.7637477265 0.0741921735 0 -2.3730717459 -1.5771599479 1.6212055895 0 1.2432881813 1.0792107978 1.8886755145 0 -0.1238973628 1.5637202214 -2.8976474149 0 -0.259803519 -1.8391492199 0.6878749948 0 1.3192663168 -1.1073057225 -1.9612398558 0 1.1422952512 -1.4498076153 -1.0568615623 0 0.7639210986 1.9313897817 1.5801562754 0 -0.1276593123 1.6408593161 1.13553046 0 2.2783694527 -1.0110511712 -2.0120925808 0 1.3049453171 2.3365147014 0.8191992956 0 0.1824134743 1.3577591861 -2.0058823417 0 0.5929782476 0.4587714954 -2.0533789297 0 1.9379622942 -0.2375245338 2.2748677783 0 1.7518286404 -0.4769694974 3.1919516565 0 0.7120072167 -1.9809107008 0.5902854522 0 0.8601778672 -2.9242655309 0.7335507974 0 -1.3347176508 1.2781393683 0.3092487378 0 -1.5849657817 0.3440374467 0.4882255113 0 -0.9403731599 1.2787032292 -0.5905847932 0 -3.3504279832 -2.3909117586 -1.3070995126 0 -4.2944649885 -2.1904012588 -1.2610725706 0 -3.3043380603 -3.3555784785 -1.3335296807 0 1.9732957285 2.8184855051 -0.5289917266 0 1.8757413729 3.7710305097 -0.6547665762 0 1.3647966782 2.3978744538 -1.1799714974 0 1.5133416021 -0.9370308261 1.7212687374 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:-1.9297,-1.3706,.7888;-2.4842,-1.7637,.0742;-2.3731,-1.5772,1.6212;1.2433,1.0792,1.8887;-.1239,1.5637,-2.8976;-.2598,-1.8391,.6879;1.3193,-1.1073,-1.9612;1.1423,-1.4498,-1.0569;.7639,1.9314,1.5802;-.1277,1.6409,1.1355;2.2784,-1.0111,-2.0121;1.3049,2.3365,.8192;.1824,1.3578,-2.0059;.593,.4588,-2.0534;1.938,-.2375,2.2749;1.7518,-.477,3.192;.712,-1.9809,.5903;.8602,-2.9243,.7336;-1.3347,1.2781,.3092;-1.585,.344,.4882;-.9404,1.2787,-.5906;-3.3504,-2.3909,-1.3071;-4.2945,-2.1904,-1.2611;-3.3043,-3.3556,-1.3335;1.9733,2.8185,-.529;1.8757,3.771,-.6548;1.3648,2.3979,-1.18;1.5133,-.937,1.7213; 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/ CONF81 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 45 601.7595206661 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) -0.0242930373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986240 0.000000 0.965508 1.562185 0.000000 4.156834 5.026846 4.495098 0.000000 5.045855 5.047283 5.945077 5.001283 0.000000 1.737349 2.308762 2.325005 3.495430 4.945095 0.000000 4.264708 4.363544 5.166047 4.428146 3.177099 3.169679 0.000000 3.584675 3.811765 4.421093 3.883597 3.751411 2.271910 0.983121 0.000000 4.334165 5.145141 4.706626 1.025274 4.579752 4.007636 4.699315 4.304594 0.000000 3.526529 4.274486 3.953910 1.661979 4.033917 3.511170 4.385885 3.996447 1.037794 0.000000 5.067748 5.253715 5.929354 4.544951 3.631052 3.797090 0.965262 1.547785 4.884236 4.767508 0.000000 4.920011 5.632501 5.430274 1.651785 4.056322 4.461149 4.426166 4.228746 1.017786 1.623686 4.491098 0.000000 4.440149 4.602339 5.319776 4.046063 0.965138 4.203821 2.714953 3.115196 3.677890 3.169348 3.162963 3.193607 0.000000 4.217613 4.351481 5.142474 4.043222 1.564484 3.677248 1.728752 2.222042 3.924335 3.476463 2.236655 3.504928 0.989443 0.000000 4.295501 5.169927 4.561459 1.538021 5.852406 3.148638 4.368514 3.633612 2.562262 3.015495 4.369468 3.024129 4.894048 4.585578 0.000000 4.486391 5.414836 4.548897 2.092568 6.690738 3.488925 5.209589 4.401177 3.061705 3.499506 5.257810 3.707472 5.731210 5.452709 0.965931 0.000000 2.718576 3.244914 3.277731 3.366366 5.042700 0.986933 2.764458 1.783343 4.035918 3.757599 3.188493 4.363959 4.262308 3.599330 2.716648 3.179895 0.000000 3.193834 3.600923 3.613382 4.184365 5.856280 1.560103 3.282377 2.336492 4.929847 4.688046 3.634586 5.280243 5.128313 4.391277 3.279612 3.581624 0.965607 0.000000 2.756743 3.260325 3.309402 3.029897 3.439742 3.319079 4.229551 3.929828 2.538942 1.507082 4.866561 2.889296 2.769090 3.157433 4.107472 4.573527 3.858688 4.760022 0.000000 1.774559 2.328705 2.365535 3.240488 3.884132 2.561683 4.067043 3.611527 3.037971 2.055357 4.797209 3.525776 3.220533 3.349083 3.992659 4.372457 3.269845 4.089097 0.983465 0.000000 3.146435 3.475909 3.885949 3.309820 2.463819 3.437825 3.560576 3.464057 2.835972 1.941941 4.198090 2.854455 1.808305 2.272272 4.335272 4.963660 3.840560 4.760280 0.982450 1.566184 0.000000 2.729854 1.746881 3.192552 6.584600 5.345976 3.719721 4.886879 4.597049 6.629208 5.710329 5.838184 6.967224 5.198250 4.922203 6.740522 7.066658 4.502394 4.709344 4.487494 3.717526 4.448352 0.000000 3.235107 2.289520 3.517861 7.160865 5.845121 4.494471 5.759975 5.490769 7.116812 6.146912 6.719900 7.494925 5.760783 5.615422 7.426961 7.702139 5.341926 5.575610 4.822529 4.101806 4.871773 0.966193 0.000000 3.214641 2.277757 3.572183 7.122560 6.063099 3.956618 5.179427 4.845726 7.279583 6.414978 6.092937 7.634112 5.901275 5.500593 7.086925 7.370970 4.660666 4.669266 5.296175 4.467907 5.255175 0.966129 1.530764 0.000000 5.875222 6.421080 6.544918 3.066448 3.403408 5.306699 4.229767 4.380358 2.588055 2.927704 4.118010 1.580066 2.742660 3.130061 4.147538 4.975389 5.087026 5.984332 3.744097 4.451837 3.296087 7.489012 8.056656 8.162093 0.000000 6.557545 7.083399 7.199695 3.756992 3.728443 6.151208 5.080817 5.287417 3.100855 3.428762 4.987259 2.134530 3.242954 3.817415 4.965394 5.732198 5.999105 6.912726 4.177425 5.002720 3.761159 8.106042 8.601030 8.836430 0.965753 0.000000 5.378750 5.805778 6.133445 3.342190 2.421246 4.907193 3.591482 3.856076 2.863034 2.856929 3.625992 2.001008 1.778201 2.262447 4.382894 5.246736 4.767987 5.678149 3.280086 3.962603 2.629397 6.721754 7.286020 7.411250 0.985373 1.556426 0.000000 3.593361 4.401924 3.940049 2.041123 5.501699 2.241822 3.691548 2.849320 2.968060 3.111509 3.811658 3.401949 4.574832 4.128353 0.987969 1.559308 1.735208 2.313290 3.874561 3.572260 4.034211 5.911095 6.648001 6.196064 4.402174 5.286087 4.422765 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1759,.8576,-.9066;-2.9495,.2696,-.7381;-2.4976,1.576,-1.4657;1.9206,1.511,-.6404;.5578,-3.208,.301;-1.3617,1.3425,.5495;-.1689,-.9371,2.4008;-.3898,-.0383,2.0695;2.1378,.7737,-1.3188;1.2448,.3038,-1.5612;.5564,-.8059,3.024;2.6781,.0567,-.8393;.7663,-2.2685,.2274;.4124,-1.84,1.0459;1.5389,2.5604,.4172;1.386,3.4251,.0148;-.8021,1.5356,1.3392;-1.3392,2.0913,1.918;.022,-.5425,-1.806;-.7796,-.0492,-1.5209;.1544,-1.2446,-1.1317;-4.2089,-.8765,-.3481;-4.7161,-1.1332,-1.1293;-4.8586,-.484,.2496;3.2681,-1.18,-.0525;3.8496,-1.7128,-.6099;2.4477,-1.7128,.0662;.6656,2.2719,.7781; 0.8398982 0.4983802 0.4534217 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= 1.24D-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 -688.775347798625 -688.792173982341 -0.016826183717 -688.792237157108 -0.000063174767 -688.792249505883 -0.000012348775 -688.792255906310 -0.000006400427 -688.792255955594 -0.000000049283 -688.792255989005 -0.000000033411 -688.792255989063 -0.000000000058 -688.792255989150 -0.000000000086 -688.792255989 9 6.862987002666e+02 -2.818451239823e+03 8.416126604304e+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. PT1994S Tue Aug 1 13:25:55 2023 -19.17336 -19.14208 -19.13720 -19.13660 -19.13635 -19.13633 -19.13219 -19.12732 -19.12730 -1.07811 -1.03594 -1.03015 -1.02886 -1.02251 -1.01853 -1.01578 -1.00762 -1.00337 -0.57433 -0.56416 -0.54859 -0.54771 -0.54519 -0.54265 -0.54203 -0.53723 -0.53463 -0.53286 -0.44635 -0.43922 -0.42929 -0.42149 -0.41339 -0.40211 -0.39776 -0.39330 -0.37972 -0.34352 -0.33838 -0.33656 -0.33542 -0.33457 -0.33205 -0.33012 -0.32680 -0.00201 0.02554 0.03771 0.04752 0.06151 0.07051 0.07981 0.09018 0.10297 0.10771 0.11320 0.12019 0.12224 0.13521 0.14029 0.14091 0.14885 0.15153 0.16249 0.16487 0.17161 0.17731 0.17988 0.18899 0.20044 0.20528 0.20840 0.21284 0.21796 0.22659 0.23309 0.23949 0.24444 0.24809 0.25190 0.25671 0.26715 0.27176 0.27511 0.28021 0.28822 0.29251 0.29465 0.29695 0.30489 0.31169 0.32189 0.34351 0.35282 0.36359 0.38078 0.41905 0.44286 0.44703 0.45661 0.47006 0.47991 0.48058 0.49299 0.49700 0.49973 0.50384 0.52241 0.52740 0.53455 0.54093 0.55402 0.55620 0.56386 0.56487 0.57938 0.58686 0.59268 0.59891 0.61196 0.62422 0.63975 0.64117 0.65482 0.66474 0.67683 0.68221 0.69844 0.71741 0.73307 0.73560 0.74348 0.74753 0.76673 0.79065 0.80040 0.80824 0.81285 0.82061 0.83095 0.83246 0.83804 0.84569 0.85718 0.86487 0.87337 0.87708 0.88399 0.89151 0.90581 0.91236 0.91917 0.92136 0.93593 0.93816 0.94118 0.94877 0.95735 0.96404 0.97494 0.98146 0.98695 1.00396 1.00520 1.01207 1.02584 1.03333 1.03836 1.04978 1.05117 1.05701 1.06646 1.07406 1.08504 1.09722 1.10483 1.10945 1.11128 1.11580 1.12456 1.13092 1.14548 1.15099 1.16428 1.17122 1.17319 1.19073 1.19251 1.20527 1.21250 1.21896 1.23572 1.24312 1.24792 1.26071 1.26817 1.27793 1.28800 1.30342 1.32244 1.32709 1.34130 1.34786 1.35438 1.36460 1.38635 1.38907 1.41107 1.42086 1.42790 1.44655 1.45889 1.47680 1.49716 1.50976 1.51550 1.54399 1.54800 1.55529 1.56315 1.56655 1.57155 1.57712 1.58262 1.59764 1.60305 1.63156 1.64773 1.67450 1.69018 1.69875 1.71411 1.73898 1.74275 1.78601 1.79011 1.80527 1.81309 1.82762 1.84371 1.90426 1.92158 1.95242 1.98316 2.04526 2.05217 2.15449 2.17321 2.17651 2.22250 2.23810 2.24462 2.27388 2.28020 2.31077 2.32114 2.40023 2.68604 2.69512 2.71791 2.73386 2.73691 2.74268 2.75929 2.77247 2.78756 2.79766 2.83151 2.85008 2.85698 2.88686 2.90907 2.92182 2.95388 2.97328 3.00788 3.08024 3.10526 3.10705 3.13001 3.13605 3.15013 3.16016 3.17544 3.19847 3.21813 3.24930 3.25472 3.26863 3.28830 3.29229 3.29988 3.30455 3.31929 3.33417 3.33763 3.34177 3.35777 3.36914 3.37025 3.39104 3.40745 3.42205 3.43096 3.44418 3.45731 3.46428 3.47029 3.48036 3.48450 3.49827 3.50918 3.52581 3.53109 3.54258 3.55211 3.57663 3.58196 3.59261 3.60953 3.62352 3.67239 3.76709 3.79233 3.82523 3.84026 3.85227 3.88834 3.89925 3.96934 3.97503 4.00194 4.00670 4.01386 4.02437 4.02753 4.03075 4.04870 4.05513 4.10741 4.13994 4.15500 4.17553 4.19138 4.20785 4.21703 4.22333 4.23714 4.25520 4.29274 4.31495 4.32550 4.33325 4.35122 4.36162 4.36835 4.38210 4.39291 4.42488 4.55477 4.62223 4.63138 4.63599 4.63912 4.64626 4.65802 4.67684 4.75027 4.75832 4.80696 4.83144 4.83777 4.85588 4.86063 4.86827 4.88172 4.90454 4.91783 5.03231 5.07009 5.07885 5.08662 5.10350 5.11126 5.11839 5.13828 5.14368 5.15227 5.16292 5.19065 5.20371 5.21499 5.22166 5.23990 5.26726 5.27215 5.27376 5.28731 5.29120 5.30582 5.31809 5.33200 5.34144 5.35699 5.37634 5.38117 5.39540 5.40100 5.41789 5.42747 5.43178 5.44303 5.44467 5.44706 5.45820 5.46684 5.47728 5.50073 5.51577 5.53711 5.54981 5.56557 5.56765 5.57394 5.57722 5.58120 5.58218 5.58675 5.58939 5.61356 5.62627 5.63338 5.64016 5.67787 5.69186 5.70976 5.71975 5.72396 5.72810 5.75298 5.76746 5.77842 5.80372 5.83657 5.87267 5.90275 5.91791 5.96411 5.97354 6.72937 6.77085 6.92129 6.93123 6.94612 6.95665 6.97932 6.98205 6.98533 6.98893 6.99340 7.00197 7.01529 7.02233 7.02692 7.04080 7.09933 7.12736 7.15624 14.36956 14.37126 14.37785 14.38071 14.38813 14.38893 14.39372 14.39847 14.40330 14.40407 14.40743 14.41026 14.41252 14.42061 14.42652 14.43268 14.43456 14.44585 14.45280 14.46271 14.46634 14.46815 14.47598 14.48295 14.48756 14.50175 14.52268 14.63699 14.66196 14.66391 14.66633 14.67048 14.67950 14.68427 14.69887 14.85246 14.88546 15.04059 15.04635 15.04794 15.04995 15.05347 15.05784 15.06457 15.06600 49.95606 49.97781 50.00463 50.01326 50.02304 50.03742 50.05450 50.07554 50.08282 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 -0.816843 0.515642 0.292193 0.629874 0.309476 0.517363 -0.804143 0.498410 -0.842359 0.611663 0.295872 0.579017 -0.772411 0.499800 -0.843163 0.309062 -0.797751 0.304100 -0.913526 0.501540 0.436158 -0.628860 0.307803 0.307664 -0.806603 0.302116 0.488271 0.519637 1.00000 -6.0933 2.6770 -0.4563 6.6710 -10.6351 -30.1368 -54.6043 -14.1323 2.8859 1.5424 21.1569 1.6553 -22.8122 -14.1323 2.8859 1.5424 -188.7173 15.4773 30.5043 10.8255 -23.4690 -52.0822 -14.6100 14.3804 -6.5386 -7.6578 -550.2099 -467.7263 -576.2431 -54.4568 35.7655 -52.8078 -11.1495 63.3495 9.5050 -341.7406 -310.8307 -219.0953 63.0076 -15.6590 -46.9954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF81 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.792256 RMSD=4.417e-09 Dipole=-1.5491712,-2.0231212,0.6288437 Quadrupole=-1.1840414,7.4006051,-6.2165638,15.3094113,0.5315503,-10.1262987 PG=C01 [X(H19O9)] 0 -1.9297251787 -1.3705711344 0.7887567425 0 -2.4842338507 -1.7637477265 0.0741921735 0 -2.3730717459 -1.5771599479 1.6212055895 0 1.2432881813 1.0792107978 1.8886755145 0 -0.1238973628 1.5637202214 -2.8976474149 0 -0.259803519 -1.8391492199 0.6878749948 0 1.3192663168 -1.1073057225 -1.9612398558 0 1.1422952512 -1.4498076153 -1.0568615623 0 0.7639210986 1.9313897817 1.5801562754 0 -0.1276593123 1.6408593161 1.13553046 0 2.2783694527 -1.0110511712 -2.0120925808 0 1.3049453171 2.3365147014 0.8191992956 0 0.1824134743 1.3577591861 -2.0058823417 0 0.5929782476 0.4587714954 -2.0533789297 0 1.9379622942 -0.2375245338 2.2748677783 0 1.7518286404 -0.4769694974 3.1919516565 0 0.7120072167 -1.9809107008 0.5902854522 0 0.8601778672 -2.9242655309 0.7335507974 0 -1.3347176508 1.2781393683 0.3092487378 0 -1.5849657817 0.3440374467 0.4882255113 0 -0.9403731599 1.2787032292 -0.5905847932 0 -3.3504279832 -2.3909117586 -1.3070995126 0 -4.2944649885 -2.1904012588 -1.2610725706 0 -3.3043380603 -3.3555784785 -1.3335296807 0 1.9732957285 2.8184855051 -0.5289917266 0 1.8757413729 3.7710305097 -0.6547665762 0 1.3647966782 2.3978744538 -1.1799714974 0 1.5133416021 -0.9370308261 1.7212687374