Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF10 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:-.6576,-1.363,-1.8928;-.7102,-2.0424,-2.5728;-.4974,-1.8397,-1.0505;.7858,1.1501,-.4905;3.2706,-1.7812,.8447;-3.633,-.0773,-1.4925;2.0143,.4195,2.7554;2.6513,.3412,3.473;.1782,1.7347,.1253;-.3644,1.0756,.6997;2.1707,1.2973,2.3918;-.516,2.1875,-.4828;2.448,-1.2937,.7352;2.3749,-.6852,1.5092;1.5747,.2506,-1.3447;.8775,-.3237,-1.7204;-2.7891,.2105,-1.131;-2.1143,-.3937,-1.5052;-1.2844,.0659,1.3954;-.8598,-.8066,1.2473;-2.0238,.069,.7653;-.0604,-2.2784,.6138;-.1943,-3.1503,.9983;.8981,-2.0771,.6967;-1.661,2.6561,-1.3779;-2.1862,3.2848,-.8701;-2.1922,1.826,-1.3849;2.027,-.3199,-.6853; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228841/Gau-31905.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228841/" 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/ CONF10 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 3 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 20 22 22 25 25 2 3 16 18 22 9 15 13 17 8 11 14 10 12 19 25 14 24 28 16 28 18 27 20 21 22 23 24 26 27 0.9627 0.9811 1.8618 1.7922 1.7758 1.0441 1.4702 0.9625 0.962 0.9628 0.9629 1.704 1.0289 1.028 1.533 1.527 0.9872 1.7371 1.773 0.9783 0.9822 0.98 1.7409 0.9815 0.9715 1.7907 0.9623 0.9829 0.9638 0.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 16 1 8 8 11 4 4 10 5 5 5 14 14 24 4 4 16 1 6 6 18 10 10 20 3 3 3 20 20 23 13 12 12 26 17 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 24 25 25 25 27 3 16 18 16 18 18 22 11 14 14 10 12 12 14 24 28 24 28 28 16 28 28 15 18 27 27 20 21 21 20 23 24 23 24 24 22 26 27 27 25 105.8039 120.2997 119.3385 93.275 102.1128 110.3845 164.7829 104.3647 110.635 106.2954 106.1045 106.8991 104.8513 106.6366 122.4608 124.9083 103.2537 105.7854 91.0359 101.5282 102.2618 104.1803 161.9678 106.0255 121.5716 106.2836 104.9094 99.2246 103.5464 91.0673 124.3395 105.5689 122.7746 103.7149 106.7121 164.6509 107.4584 98.6216 105.0392 164.8806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 7 1 19 13 9 9 9 7 1 19 13 4 10 12 14 18 20 28 4 10 12 14 18 20 28 15 19 25 13 17 22 15 15 19 25 13 17 22 15 6 1 1 4 4 4 3 6 1 1 4 4 4 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.7835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5681 172.805 173.0194 168.7554 170.4794 170.9267 182.4261 185.0235 174.9415 185.1074 186.0776 187.8832 168.0654 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 2 16 18 2 3 18 2 2 3 3 16 16 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 24 24 5 14 28 4 28 6 18 10 10 10 21 21 21 3 20 23 12 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 17 17 19 19 19 19 19 19 22 22 22 25 25 3 3 3 16 16 16 17 17 17 17 17 17 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 24 24 24 16 16 27 27 22 22 22 22 22 22 24 24 24 27 27 22 22 22 15 15 15 6 27 6 27 6 27 20 23 24 5 24 28 5 24 28 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 4 16 22 22 22 1 1 25 25 3 23 24 3 23 24 13 13 13 17 17 160.6271 37.8483 -73.8127 -156.3451 -45.8952 58.3153 10.12 -123.4107 -106.3017 120.1676 157.2465 23.7158 44.6863 176.6332 -59.8714 -6.7159 124.0262 -142.8579 107.2059 -122.052 -28.9361 52.64 -54.3258 -57.9125 -164.8784 13.9015 -91.9855 125.0395 19.1524 -173.4846 78.7721 76.2931 -31.4502 -149.2018 108.179 -23.7726 -126.3919 79.2106 -23.4086 -173.1669 66.937 -39.5491 -38.5678 67.4001 177.4454 -61.4185 -64.0122 164.4376 41.2683 37.0043 -94.5458 142.2849 59.3671 -35.6757 -166.6009 -0.4339 -111.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 632.5732162985 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= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 37 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00087 0.00322 0.00434 0.00537 0.00648 0.00766 0.00830 0.01010 0.01160 0.01252 0.01386 0.01802 0.01909 0.02106 0.02539 0.02755 0.02940 0.03182 0.03209 0.03591 0.03759 0.04163 0.04287 0.04751 0.04924 0.05095 0.05372 0.05547 0.05654 0.05883 0.06120 0.06145 0.06307 0.06732 0.06821 0.06939 0.07028 0.07295 0.07514 0.07876 0.08199 0.08448 0.09065 0.09473 0.09852 0.09998 0.11007 0.11503 0.11669 0.12374 0.12666 0.13375 0.13665 0.14608 0.15153 0.17449 0.20950 0.25006 0.37345 0.40059 0.42305 0.46128 0.47951 0.48801 0.49457 0.50049 0.50468 0.50912 0.51365 0.51904 0.54697 0.54888 0.54936 0.55002 0.55125 0.55196 0.58115 -3.06997305e-08 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 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 1.82437 1.85717 3.47292 3.38599 3.40246 1.96140 2.85116 1.82346 1.82367 1.82518 1.83045 3.35107 1.95292 1.92784 2.88983 2.97192 1.86181 3.35131 3.41648 1.85426 1.85604 1.85868 3.36908 1.85879 1.84891 3.37516 1.82342 1.85873 1.82541 1.86102 1.85348 2.07753 2.08870 1.62727 1.84005 1.89942 2.84699 1.83123 1.93933 1.81154 1.84730 1.86646 1.81778 1.86262 2.15754 2.17290 1.93705 1.74437 1.54058 1.76936 1.77246 1.82557 2.85059 1.85690 2.14609 1.92260 1.81487 1.72273 1.82182 1.51714 2.18687 1.89193 2.12443 1.83886 1.86346 2.89391 1.94214 1.71749 1.84445 2.86420 3.08732 3.05746 2.95697 2.95739 2.92213 2.95695 3.02815 3.21280 3.24515 3.05349 3.20342 3.27815 3.20829 2.86311 2.78235 0.66164 -1.26773 -2.71534 -0.78600 1.09030 0.29222 -2.14979 -1.79843 2.04275 2.79495 0.35295 0.84557 3.06880 -0.98999 0.64877 3.08856 -1.63323 2.59152 -1.25188 0.30951 0.81212 -1.05612 -1.10215 -2.97039 0.35640 -1.50196 2.29078 0.43241 -2.99918 1.38250 1.38205 -0.51946 -2.57576 1.92770 -0.51617 -2.29590 1.41515 -0.36458 -2.86752 1.16970 -0.57544 -0.68508 1.15240 3.12215 -0.95131 -1.23926 2.77964 0.63714 0.51795 -1.74633 2.39435 0.85524 -0.74832 -3.02964 -0.13779 -2.14474 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00010 0.00141 -0.00000 -0.00128 -0.00033 0.00057 -0.00000 -0.00000 -0.00002 -0.00004 -0.00013 -0.00000 0.00003 -0.00005 0.00033 0.00002 -0.00140 0.00248 -0.00006 -0.00014 -0.00005 -0.00050 0.00002 0.00008 -0.00068 0.00001 0.00008 0.00003 0.00007 0.00017 0.00172 0.00294 0.00039 -0.00007 -0.00543 -0.00147 0.00021 -0.00189 -0.00030 0.00016 -0.00001 0.00012 -0.00004 0.00265 -0.00149 -0.00151 -0.00009 -0.00018 0.00179 0.00041 -0.00010 0.00008 -0.00013 -0.00207 0.00287 0.00005 -0.00121 -0.00022 0.00425 -0.00654 -0.00193 0.00176 0.00385 0.00014 -0.00170 -0.00214 -0.00140 -0.00020 0.00078 0.00061 -0.00056 -0.00060 0.00166 0.00217 -0.00079 -0.00101 -0.00027 0.00000 -0.00013 0.00055 -0.00034 0.00149 -0.00034 0.00558 0.00356 0.00915 0.00522 0.00612 0.00529 -0.00093 -0.00045 -0.00261 -0.00212 -0.00186 -0.00137 -0.00570 -0.00291 -0.01109 -0.00416 -0.00262 -0.00262 -0.00441 -0.00286 -0.00286 -0.00062 -0.00113 -0.00098 -0.00149 0.00200 0.00265 0.00197 0.00262 -0.00541 -0.00389 -0.00549 -0.00398 0.00318 0.00133 0.00233 0.00048 0.00076 -0.00109 -0.01634 -0.01723 -0.01702 -0.00481 -0.00382 -0.00532 -0.00436 -0.00071 0.00383 -0.00200 -0.00227 0.00227 -0.00356 0.02245 0.01705 0.01236 0.00545 0.00835 0.00003 -0.00011 -0.00116 0.00009 0.00133 0.00023 -0.00031 0.00000 -0.00000 0.00002 0.00004 0.00025 0.00000 -0.00006 0.00003 -0.00025 -0.00003 0.00139 -0.00202 0.00004 0.00011 0.00004 0.00075 -0.00002 -0.00006 0.00072 -0.00001 -0.00009 -0.00003 -0.00010 -0.00019 -0.00173 -0.00295 -0.00033 -0.00004 0.00550 0.00145 -0.00022 0.00211 0.00036 -0.00009 0.00007 -0.00010 -0.00001 -0.00271 0.00167 0.00149 -0.00003 0.00026 -0.00179 -0.00044 0.00008 -0.00019 0.00011 0.00220 -0.00288 -0.00020 0.00129 0.00021 -0.00432 0.00674 0.00213 -0.00203 -0.00390 -0.00019 0.00169 0.00209 0.00132 0.00018 -0.00082 -0.00057 0.00053 0.00064 -0.00160 -0.00205 0.00087 0.00079 0.00020 0.00003 0.00006 -0.00047 0.00041 -0.00143 0.00026 -0.00615 -0.00412 -0.00979 -0.00589 -0.00678 -0.00604 0.00092 0.00026 0.00276 0.00210 0.00196 0.00130 0.00642 0.00327 0.01189 0.00433 0.00257 0.00263 0.00470 0.00294 0.00300 0.00051 0.00103 0.00078 0.00130 -0.00192 -0.00255 -0.00180 -0.00243 0.00546 0.00401 0.00544 0.00400 -0.00329 -0.00141 -0.00248 -0.00060 -0.00093 0.00095 0.01691 0.01797 0.01785 0.00565 0.00463 0.00582 0.00495 0.00059 -0.00401 0.00209 0.00220 -0.00240 0.00370 -0.02341 -0.01796 -0.01290 -0.00593 -0.00874 -0.00000 -0.00001 0.00024 0.00009 0.00004 -0.00010 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00011 0.00000 -0.00003 -0.00002 0.00007 -0.00001 -0.00000 0.00046 -0.00002 -0.00003 -0.00000 0.00024 -0.00000 0.00002 0.00004 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00006 -0.00011 0.00008 -0.00001 -0.00001 0.00022 0.00006 0.00007 0.00006 0.00002 -0.00005 -0.00007 0.00018 -0.00003 -0.00012 0.00009 0.00000 -0.00003 -0.00002 -0.00010 -0.00002 0.00013 -0.00001 -0.00015 0.00008 -0.00001 -0.00008 0.00020 0.00024 -0.00028 -0.00005 -0.00003 0.00001 -0.00005 -0.00007 -0.00002 -0.00004 0.00004 -0.00002 0.00005 0.00006 0.00011 0.00007 -0.00021 -0.00007 0.00003 -0.00007 0.00008 0.00007 0.00006 -0.00009 -0.00056 -0.00056 -0.00064 -0.00067 -0.00066 -0.00074 -0.00001 -0.00019 0.00015 -0.00002 0.00010 -0.00008 0.00071 0.00037 0.00078 0.00017 -0.00005 0.00002 0.00030 0.00007 0.00014 -0.00011 -0.00010 -0.00020 -0.00019 0.00009 0.00011 0.00018 0.00019 0.00005 0.00012 -0.00005 0.00002 -0.00011 -0.00008 -0.00016 -0.00013 -0.00018 -0.00015 0.00056 0.00074 0.00084 0.00084 0.00081 0.00051 0.00060 -0.00013 -0.00018 0.00010 -0.00008 -0.00013 0.00015 -0.00096 -0.00092 -0.00053 -0.00048 -0.00039 1.82436 1.85716 3.47317 3.38608 3.40250 1.96131 2.85143 1.82346 1.82367 1.82517 1.83045 3.35118 1.95292 1.92782 2.88981 2.97200 1.86179 3.35130 3.41693 1.85424 1.85601 1.85867 3.36933 1.85879 1.84893 3.37520 1.82342 1.85874 1.82541 1.86099 1.85346 2.07751 2.08870 1.62733 1.83993 1.89950 2.84697 1.83122 1.93955 1.81160 1.84737 1.86652 1.81780 1.86257 2.15748 2.17308 1.93702 1.74425 1.54067 1.76936 1.77244 1.82555 2.85048 1.85688 2.14622 1.92259 1.81472 1.72281 1.82181 1.51705 2.18707 1.89216 2.12416 1.83881 1.86343 2.89392 1.94208 1.71741 1.84443 2.86416 3.08735 3.05743 2.95702 2.95745 2.92225 2.95702 3.02794 3.21273 3.24519 3.05342 3.20351 3.27822 3.20835 2.86302 2.78179 0.66109 -1.26837 -2.71601 -0.78666 1.08955 0.29221 -2.14997 -1.79828 2.04272 2.79505 0.35287 0.84628 3.06917 -0.98920 0.64895 3.08851 -1.63322 2.59181 -1.25181 0.30965 0.81200 -1.05622 -1.10236 -2.97058 0.35649 -1.50186 2.29096 0.43261 -2.99912 1.38262 1.38200 -0.51944 -2.57587 1.92762 -0.51633 -2.29603 1.41497 -0.36473 -2.86695 1.17044 -0.57460 -0.68425 1.15320 3.12265 -0.95071 -1.23939 2.77946 0.63723 0.51787 -1.74646 2.39449 0.85428 -0.74923 -3.03017 -0.13827 -2.14512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000578 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.527230e-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 3 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 20 22 22 25 25 2 3 16 18 22 9 15 13 17 8 11 14 10 12 19 25 14 24 28 16 28 18 27 20 21 22 23 24 26 27 0.9654 0.9828 1.8378 1.7918 1.8005 1.0379 1.5088 0.9649 0.965 0.9658 0.9686 1.7733 1.0334 1.0202 1.5292 1.5727 0.9852 1.7734 1.8079 0.9812 0.9822 0.9836 1.7828 0.9836 0.9784 1.7861 0.9649 0.9836 0.966 0.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 16 1 8 8 11 4 4 10 5 5 5 14 14 24 4 4 16 1 6 6 18 10 10 20 3 3 3 20 20 23 13 12 12 26 17 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 24 25 25 25 27 3 16 18 16 18 18 22 11 14 14 10 12 12 14 24 28 24 28 28 16 28 28 15 18 27 27 20 21 21 20 23 24 23 24 24 22 26 27 27 25 106.1964 119.0338 119.6737 93.2355 105.4269 108.8289 163.1203 104.9217 111.1152 103.7937 105.8423 106.9402 104.1511 106.7202 123.6181 124.4978 110.9848 99.9449 88.2688 101.3766 101.5546 104.5975 163.3265 106.3925 122.9621 110.1569 103.9843 98.7053 104.3825 86.9257 125.2986 108.3995 121.7209 105.3591 106.7685 165.8088 111.2761 98.4048 105.679 164.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 7 1 19 13 9 9 9 7 1 19 4 10 12 14 18 20 28 4 10 12 14 18 20 15 19 25 13 17 22 15 15 19 25 13 17 22 6 1 1 4 4 4 3 6 1 1 4 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.1793 169.4221 169.4458 167.4259 169.4206 173.5003 184.0801 185.9334 174.9519 183.5427 187.8242 183.8217 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 2 16 18 2 3 18 2 2 3 3 16 16 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 24 24 5 14 28 4 28 6 18 10 10 10 21 21 21 3 20 23 12 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 17 17 19 19 19 19 19 19 22 22 22 25 3 3 3 16 16 16 17 17 17 17 17 17 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 24 24 24 16 16 27 27 22 22 22 22 22 22 24 24 24 27 22 22 22 15 15 15 6 27 6 27 6 27 20 23 24 5 24 28 5 24 28 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 4 16 22 22 22 1 1 25 25 3 23 24 3 23 24 13 13 13 17 159.4169 37.9094 -72.6355 -155.5777 -45.0347 62.4694 16.7428 -123.1738 -103.0427 117.0407 160.1389 20.2223 48.4474 175.8292 -56.722 37.172 176.9614 -93.5773 148.4829 -71.7277 17.7336 46.5309 -60.5114 -63.1488 -170.1911 20.4204 -86.0562 131.2521 24.7755 -171.8401 79.2113 79.1855 -29.7631 -147.58 110.4489 -29.5744 -131.5455 81.0822 -20.8889 -164.2967 67.0186 -32.9705 -39.2525 66.0274 178.8859 -54.5059 -71.0045 159.2616 36.5051 29.6763 -100.0576 137.1859 49.0017 -42.8754 -173.5858 -7.8949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0279791221 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:-.6576,-1.3629,-1.8928;-.7102,-2.0424,-2.5728;-.4974,-1.8397,-1.0505;.7858,1.1501,-.4905;3.2706,-1.7812,.8447;-3.633,-.0773,-1.4925;2.0143,.4195,2.7554;2.6513,.3412,3.473;.1782,1.7347,.1253;-.3643,1.0756,.6997;2.1706,1.2973,2.3918;-.516,2.1875,-.4828;2.448,-1.2937,.7352;2.3749,-.6852,1.5092;1.5747,.2506,-1.3447;.8775,-.3237,-1.7204;-2.7891,.2105,-1.131;-2.1143,-.3937,-1.5052;-1.2844,.0659,1.3954;-.8598,-.8066,1.2473;-2.0238,.069,.7653;-.0604,-2.2784,.6138;-.1943,-3.1503,.9983;.8981,-2.0771,.6967;-1.661,2.6561,-1.3779;-2.1862,3.2848,-.8701;-2.1922,1.826,-1.3849;2.027,-.3199,-.6853; 0.000000 0.962704 0.000000 0.981078 1.550408 0.000000 3.219537 4.094696 3.301425 0.000000 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4.038257 4.793970 3.611427 6.137648 6.990703 6.381064 0.963828 0.000000 3.575274 4.309529 4.052398 3.182012 6.915579 2.389570 6.067501 7.018769 2.812087 2.872249 5.794635 1.937513 5.979868 5.961576 4.083304 3.762573 1.740904 2.224378 3.413582 3.954032 2.781895 5.038456 5.868190 5.396062 0.985479 1.546951 0.000000 3.122939 3.744596 2.969116 1.933767 2.454144 5.722335 3.519236 4.256564 2.880365 3.095773 3.479203 3.576970 1.772967 2.251723 0.982212 1.546807 4.865646 4.222350 3.929790 3.507828 4.320196 3.143392 3.972419 2.504435 4.789250 5.547869 4.784940 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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3.90903 3.91651 3.92668 3.93217 3.94020 3.94227 3.95384 3.95712 4.96528 4.98350 4.99660 4.99821 5.01605 5.02217 5.02826 5.05763 5.22706 5.38162 5.40032 5.41275 5.43465 5.46327 5.47165 5.48035 5.50137 5.61191 5.63630 5.65178 5.66474 5.67187 5.67722 5.69228 5.70103 5.74091 5.77628 49.85820 49.87474 49.89821 49.91089 49.91687 49.91991 49.93077 49.95178 49.99747 1-A. 3.3418 3.8807 -1.7512 5.4124 -7.6523 -28.7098 -68.0539 -5.9539 7.9326 -0.3858 27.1530 6.0956 -33.2485 -5.9539 7.9326 -0.3858 78.3982 26.5103 -11.6708 6.7839 -15.8502 -28.3540 4.2006 25.9862 -6.5745 -8.9777 -713.8741 -498.6867 -591.2870 -127.0225 120.5308 -36.8558 14.1526 5.4682 -19.0466 -140.1584 -305.0408 -182.0011 36.7305 -13.0309 -2.3572 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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5.802529 6.458453 2.822867 2.848983 4.950752 1.973806 6.018334 5.916478 4.100037 3.800789 1.782842 2.313969 3.341450 3.934052 2.690669 5.134081 5.976299 5.455591 0.984808 1.554705 0.000000 3.116091 3.723948 2.964831 1.958239 2.485114 5.711253 3.397676 3.861784 2.891644 3.118651 3.190527 3.598827 1.807922 2.203289 0.982175 1.553467 4.842479 4.214120 3.973152 3.551178 4.314035 3.119984 3.950876 2.493979 4.827160 5.631873 4.814142 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 1.31476393e+00 1.52680092e+00 -6.88979896e-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 -0.000031793 0.002572241 0.000029823 -0.000187389 -0.001467794 -0.002301611 0.000539974 -0.001050800 0.002065552 -0.001217531 0.001683023 0.001333912 0.002158076 -0.001431763 -0.000226774 -0.002831707 -0.000621366 -0.001038093 -0.001842415 -0.001239072 -0.000263371 0.001988285 -0.000914415 0.003043547 -0.000214534 0.000543680 0.000277796 0.001659816 0.001541195 -0.001140141 -0.000457098 0.003709798 -0.001728372 0.002110022 -0.001343899 0.001691505 -0.000617727 -0.000019517 -0.001068540 0.000061206 0.000220031 0.000652042 0.001725563 0.000021404 -0.001697542 -0.001787370 -0.001130668 -0.001022500 0.000824992 0.001709991 0.002930942 0.002082253 -0.001863237 -0.000871442 -0.000680489 -0.000104609 0.001617390 0.000762563 -0.001754889 -0.000242398 -0.002409357 0.000581009 -0.002342368 -0.001677651 0.001397813 -0.000819750 -0.000749648 -0.002332796 0.001089370 0.001947251 0.000294616 0.000004035 0.000252897 0.001224210 -0.001655584 -0.001372401 0.002546799 0.000623887 -0.000936835 -0.001791226 0.000028054 0.000901047 -0.000979762 0.001030630 0.003709798 0.001476624 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.770583914069 -688.770598621812 -0.000014707743 -688.770598654545 -0.000000032733 -688.770598773051 -0.000000118506 -688.770598777903 -0.000000004852 -688.770598778017 -0.000000000114 -688.770598778081 -0.000000000065 -688.770598778 7 6.863522225980e+02 -2.880905655766e+03 8.720282267832e+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) PT34600.400S Tue Aug 1 13:09:25 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 -0.708806 0.352789 0.387530 0.489866 0.361075 0.364035 -0.650501 0.348698 -0.680415 0.429778 0.322660 0.520868 -0.775436 0.428022 -0.702487 0.354297 -0.719759 0.372873 -0.661099 0.381172 0.340259 -0.741870 0.366709 0.398552 -0.719076 0.328674 0.413333 0.398259 1.00000 -19.17658 -19.13876 -19.13806 -19.13670 -19.13597 -19.13537 -19.13440 -19.13140 -19.13111 -1.08169 -1.03634 -1.03181 -1.02751 -1.02497 -1.02117 -1.01669 -1.01012 -1.00711 -0.57392 -0.56738 -0.55440 -0.55299 -0.54998 -0.54198 -0.54014 -0.53673 -0.53343 -0.53201 -0.44561 -0.44346 -0.42347 -0.42227 -0.41667 -0.40728 -0.39984 -0.39394 -0.37997 -0.34143 -0.34014 -0.33640 -0.33427 -0.33400 -0.33253 -0.33100 -0.33014 0.00143 0.02995 0.03935 0.05823 0.06517 0.07089 0.08641 0.09648 0.10629 0.11336 0.11682 0.13427 0.13583 0.14511 0.14574 0.15494 0.15811 0.16412 0.16880 0.17142 0.18296 0.18791 0.19475 0.19826 0.20141 0.20949 0.21766 0.22186 0.23263 0.23708 0.24433 0.24938 0.25237 0.25709 0.26183 0.26562 0.26934 0.27514 0.28011 0.28551 0.29196 0.29437 0.30176 0.31518 0.32932 0.33531 0.34868 0.37816 0.40541 0.42326 0.43827 0.45019 0.45683 0.46552 0.48822 0.50600 0.51125 0.51237 0.52774 0.53667 0.54995 0.56319 0.56508 0.57194 0.58252 0.58722 0.60957 0.61257 0.61779 0.62990 0.64988 0.66816 0.68467 0.70530 0.87912 0.91468 0.92259 0.94095 0.95224 0.95675 0.98025 0.99711 0.99845 1.01123 1.01561 1.02515 1.03583 1.04476 1.04633 1.05991 1.06911 1.07354 1.08055 1.08622 1.09501 1.10586 1.11154 1.12036 1.12722 1.14051 1.15874 1.19404 1.20997 1.24776 1.25447 1.27309 1.27882 1.28815 1.28992 1.31023 1.33338 1.33906 1.35379 1.35742 1.37366 1.39656 1.40952 1.41848 1.42757 1.44293 1.45875 1.49102 1.50684 1.53295 1.54590 1.54914 1.56732 1.57341 1.59221 1.59496 1.59795 1.61499 1.62434 1.63167 1.65726 1.66375 1.67629 1.71241 1.73836 1.74385 1.75402 1.78538 1.79843 1.82057 1.83430 1.83808 1.88478 2.00618 2.01126 2.03255 2.04337 2.05205 2.05723 2.17379 2.19263 2.20578 2.22332 2.24972 2.26867 2.29007 2.31652 2.34128 2.35265 2.37333 2.39281 2.47223 2.48349 2.52385 2.54802 2.56434 2.57046 2.58798 2.63520 2.66490 2.68572 2.69598 2.70097 2.72985 2.74009 2.75340 2.78644 2.80572 2.85486 2.89213 2.90975 2.94538 3.07214 3.07523 3.08245 3.09292 3.09979 3.10946 3.12510 3.13331 3.13811 3.14457 3.16143 3.16639 3.17362 3.18051 3.18615 3.19137 3.27594 3.28745 3.29678 3.30815 3.31666 3.32567 3.32830 3.33822 3.34622 3.35775 3.47155 3.64230 3.67339 3.69098 3.70539 3.71157 3.71846 3.72580 3.74724 3.85702 3.88793 3.90691 3.91146 3.91593 3.92960 3.93399 3.93677 3.94527 3.97110 4.97087 4.98128 4.99004 5.00790 5.01450 5.01869 5.02979 5.05371 5.25245 5.37072 5.38486 5.40953 5.42698 5.45302 5.46318 5.48200 5.49362 5.61863 5.63044 5.64445 5.65119 5.65825 5.66808 5.68737 5.69839 5.72335 5.73594 49.84971 49.86283 49.89595 49.90583 49.90911 49.91593 49.92558 49.95427 49.99424 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 -0.711512 0.355865 0.390514 0.490114 0.364687 0.366039 -0.662741 0.327625 -0.672379 0.446643 0.343848 0.514383 -0.754094 0.411105 -0.684202 0.357881 -0.721014 0.379945 -0.679357 0.382050 0.346002 -0.749079 0.368544 0.403246 -0.711389 0.329865 0.402607 0.364801 1.00000 2.65350523e-01 1.57008090e+00 -1.46775341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6745 3.9907 -0.3731 4.0645 -16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076 21.1259 11.1685 -32.2944 -2.4897 9.2772 -0.1076 23.5838 23.5039 -2.3761 2.3817 1.9837 -5.9906 -2.5229 29.7416 -3.0344 -21.7769 -790.9115 -539.8259 -558.9323 -48.4478 174.9253 -22.2296 9.8809 -4.6495 -7.8516 -166.3198 -326.4362 -184.7419 2.4130 2.6442 5.7699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7705988 2.025E-9 1.241E-5 9.254086,5.8922791,-15.1463651,-4.5594642,15.9494532,6.8565143 C01 [X(H19O9)] -0.1397639 -1.5645283 -0.2997087 0.000002702 -0.000009529 0.000005153 -0.000007047 -0.000018052 0.000019369 -0.000028260 -0.000005321 0.000013896 -0.000009551 0.000012967 0.000013035 -0.000007944 -0.000005927 0.000014523 0.000004703 0.000000342 0.000003049 0.000004981 0.000019503 -0.000013066 0.000004739 0.000003359 -0.000012287 0.000010005 -0.000018114 -0.000037844 0.000010674 0.000009346 0.000001462 0.000008341 0.000006418 -0.000007248 0.000006389 0.000004485 -0.000009243 0.000001255 -0.000003277 -0.000000010 0.000006358 0.000005165 -0.000000213 -0.000007321 -0.000007372 -0.000001789 0.000010616 -0.000033574 -0.000001648 0.000002264 -0.000002095 -0.000004691 -0.000009546 -0.000005058 0.000011099 0.000004973 0.000025356 -0.000010864 -0.000009803 0.000005967 0.000013109 -0.000000722 0.000003504 0.000007832 0.000010253 0.000016623 -0.000001969 -0.000013263 0.000011239 0.000027776 -0.000017831 -0.000006550 0.000026608 0.000009454 -0.000006197 -0.000025310 0.000012855 -0.000000984 -0.000021650 0.000004891 0.000009938 -0.000005487 -0.000004163 -0.000012161 -0.000003590 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:-.6415,-1.3589,-1.919;-.6698,-1.9838,-2.6543;-.5036,-1.8962,-1.1078;.8033,1.0502,-.3052;3.2658,-1.8772,1.0073;-3.5826,.0405,-1.5313;2.1057,.7261,2.5833;2.9229,1.2056,2.7704;.2109,1.5835,.3596;-.4089,.8874,.8061;1.5923,1.3201,2.0159;-.4205,2.1575,-.1994;2.4382,-1.399,.8752;2.4137,-.6828,1.5513;1.5951,.1671,-1.2376;.8829,-.3689,-1.648;-2.7203,.2887,-1.176;-2.0677,-.3309,-1.5731;-1.4396,-.1284,1.3003;-1.0141,-.9993,1.1332;-2.0955,-.0362,.5802;-.0849,-2.4149,.5648;-.231,-3.2968,.9281;.8583,-2.1917,.7321;-1.5372,2.7632,-1.1265;-2.0837,3.3994,-.6473;-2.0936,1.9569,-1.2273;2.0322,-.4445,-.6055; Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF10 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:-.6415,-1.3589,-1.919;-.6698,-1.9838,-2.6543;-.5036,-1.8962,-1.1078;.8033,1.0502,-.3052;3.2658,-1.8772,1.0073;-3.5826,.0405,-1.5313;2.1057,.7261,2.5833;2.9229,1.2056,2.7704;.2109,1.5835,.3596;-.4089,.8874,.8061;1.5923,1.3201,2.0159;-.4205,2.1575,-.1994;2.4382,-1.399,.8752;2.4137,-.6828,1.5513;1.5951,.1671,-1.2376;.8829,-.3689,-1.648;-2.7203,.2887,-1.176;-2.0677,-.3309,-1.5731;-1.4396,-.1284,1.3003;-1.0141,-.9993,1.1332;-2.0955,-.0362,.5802;-.0849,-2.4149,.5648;-.231,-3.2968,.9281;.8583,-2.1917,.7321;-1.5372,2.7632,-1.1265;-2.0837,3.3994,-.6473;-2.0936,1.9569,-1.2273;2.0322,-.4445,-.6055; Optimization basicity/ CONF10 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/CONF10/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 3 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 20 22 22 25 25 2 3 16 18 22 9 15 13 17 8 11 14 10 12 19 25 14 24 28 16 28 18 27 20 21 22 23 24 26 27 0.9654 0.9828 1.8378 1.7918 1.8005 1.0379 1.5088 0.9649 0.965 0.9658 0.9686 1.7733 1.0334 1.0202 1.5292 1.5727 0.9852 1.7734 1.8079 0.9812 0.9822 0.9836 1.7828 0.9836 0.9784 1.7861 0.9649 0.9836 0.966 0.9848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 16 1 8 8 11 4 4 10 5 5 5 14 14 24 4 4 16 1 6 6 18 10 10 20 3 3 3 20 20 23 13 12 12 26 17 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 24 25 25 25 27 3 16 18 16 18 18 22 11 14 14 10 12 12 14 24 28 24 28 28 16 28 28 15 18 27 27 20 21 21 20 23 24 23 24 24 22 26 27 27 25 106.1964 119.0338 119.6737 93.2355 105.4269 108.8289 163.1203 104.9217 111.1152 103.7937 105.8423 106.9402 104.1511 106.7202 123.6181 124.4978 110.9848 99.9449 88.2688 101.3766 101.5546 104.5975 163.3265 106.3925 122.9621 110.1569 103.9843 98.7053 104.3825 86.9257 125.2986 108.3995 121.7209 105.3591 106.7685 165.8088 111.2761 98.4048 105.679 164.1063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 7 1 19 13 9 9 9 7 1 19 13 4 10 12 14 18 20 28 4 10 12 14 18 20 28 15 19 25 13 17 22 15 15 19 25 13 17 22 15 6 1 1 4 4 4 3 6 1 1 4 4 4 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.8902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.1793 169.4221 169.4458 167.4259 169.4206 173.5003 184.0801 185.9334 174.9519 183.5427 187.8242 183.8217 164.0441 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 2 16 18 2 3 18 2 2 3 3 16 16 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 24 24 5 14 28 4 28 6 18 10 10 10 21 21 21 3 20 23 12 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 17 17 19 19 19 19 19 19 22 22 22 25 25 3 3 3 16 16 16 17 17 17 17 17 17 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 24 24 24 16 16 27 27 22 22 22 22 22 22 24 24 24 27 27 22 22 22 15 15 15 6 27 6 27 6 27 20 23 24 5 24 28 5 24 28 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 4 16 22 22 22 1 1 25 25 3 23 24 3 23 24 13 13 13 17 17 159.4169 37.9094 -72.6355 -155.5777 -45.0347 62.4694 16.7428 -123.1738 -103.0427 117.0407 160.1389 20.2223 48.4474 175.8292 -56.722 37.172 176.9614 -93.5773 148.4829 -71.7277 17.7336 46.5309 -60.5114 -63.1488 -170.1911 20.4204 -86.0562 131.2521 24.7755 -171.8401 79.2113 79.1855 -29.7631 -147.58 110.4489 -29.5744 -131.5455 81.0822 -20.8889 -164.2967 67.0186 -32.9705 -39.2525 66.0274 178.8859 -54.5059 -71.0045 159.2616 36.5051 29.6763 -100.0576 137.1859 49.0017 -42.8754 -173.5858 -7.8949 -122.8843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00029 0.00033 0.00040 0.00067 0.00125 0.00142 0.00183 0.00202 0.00318 0.00393 0.00458 0.00512 0.00569 0.00603 0.00637 0.00662 0.00711 0.00815 0.00872 0.00930 0.01002 0.01008 0.01053 0.01133 0.01198 0.01247 0.01340 0.01354 0.01373 0.01455 0.01547 0.01618 0.01678 0.01803 0.01910 0.02091 0.02226 0.02324 0.02518 0.02741 0.02873 0.03168 0.03382 0.03543 0.03893 0.04072 0.04552 0.04852 0.05144 0.05333 0.05682 0.06179 0.06199 0.07404 0.07863 0.08086 0.09799 0.21223 0.30974 0.32073 0.35367 0.40442 0.42789 0.43705 0.44723 0.45033 0.45569 0.45749 0.46032 0.46542 0.51034 0.52426 0.52485 0.52679 0.52787 0.52846 0.52853 Angle between quadratic step and forces= 74.89 degrees. 1 2 0.00057966 0.00000051 0.00000091 0.00000028 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 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 1.82437 1.85717 3.47292 3.38599 3.40246 1.96140 2.85116 1.82346 1.82367 1.82518 1.83045 3.35107 1.95292 1.92784 2.88983 2.97192 1.86181 3.35131 3.41648 1.85426 1.85604 1.85868 3.36908 1.85879 1.84891 3.37516 1.82342 1.85873 1.82541 1.86102 1.85348 2.07753 2.08870 1.62727 1.84005 1.89942 2.84699 1.83123 1.93933 1.81154 1.84730 1.86646 1.81778 1.86262 2.15754 2.17290 1.93705 1.74437 1.54058 1.76936 1.77246 1.82557 2.85059 1.85690 2.14609 1.92260 1.81487 1.72273 1.82182 1.51714 2.18687 1.89193 2.12443 1.83886 1.86346 2.89391 1.94214 1.71749 1.84445 2.86420 3.08732 3.05746 2.95697 2.95739 2.92213 2.95695 3.02815 3.21280 3.24515 3.05349 3.20342 3.27815 3.20829 2.86311 2.78235 0.66164 -1.26773 -2.71534 -0.78600 1.09030 0.29222 -2.14979 -1.79843 2.04275 2.79495 0.35295 0.84557 3.06880 -0.98999 0.64877 3.08856 -1.63323 2.59152 -1.25188 0.30951 0.81212 -1.05612 -1.10215 -2.97039 0.35640 -1.50196 2.29078 0.43241 -2.99918 1.38250 1.38205 -0.51946 -2.57576 1.92770 -0.51617 -2.29590 1.41515 -0.36458 -2.86752 1.16970 -0.57544 -0.68508 1.15240 3.12215 -0.95131 -1.23926 2.77964 0.63714 0.51795 -1.74633 2.39435 0.85524 -0.74832 -3.02964 -0.13779 -2.14474 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00027 0.00008 -0.00031 0.00087 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00012 0.00001 -0.00056 -0.00008 -0.00000 0.00027 0.00055 -0.00001 -0.00006 -0.00003 0.00042 0.00004 -0.00001 -0.00043 0.00000 -0.00001 0.00000 -0.00004 -0.00007 -0.00011 0.00007 -0.00001 -0.00073 0.00061 -0.00020 0.00005 -0.00011 0.00027 0.00014 0.00020 0.00002 -0.00005 -0.00091 0.00176 -0.00051 -0.00014 -0.00004 0.00024 0.00019 -0.00005 -0.00017 -0.00007 0.00007 0.00024 -0.00015 0.00033 -0.00000 -0.00005 0.00062 0.00092 -0.00161 0.00022 -0.00002 0.00004 -0.00029 -0.00000 -0.00003 -0.00020 0.00016 0.00001 0.00019 0.00006 0.00012 -0.00034 -0.00067 0.00000 0.00006 -0.00025 0.00020 -0.00006 0.00001 -0.00023 -0.00319 -0.00305 -0.00358 -0.00359 -0.00371 -0.00439 -0.00061 -0.00083 0.00012 -0.00010 0.00018 -0.00003 0.00387 0.00201 0.00363 0.00182 -0.00017 -0.00027 0.00203 0.00004 -0.00006 -0.00043 -0.00049 -0.00063 -0.00069 0.00008 0.00002 0.00036 0.00029 -0.00003 0.00009 -0.00027 -0.00014 -0.00098 -0.00120 -0.00006 -0.00028 -0.00059 -0.00081 0.00069 0.00230 0.00248 0.00432 0.00458 0.00147 0.00169 -0.00046 -0.00051 0.00046 -0.00020 -0.00025 0.00072 -0.00265 -0.00293 -0.00110 -0.00114 -0.00082 -0.00000 -0.00003 0.00003 0.00027 0.00008 -0.00031 0.00087 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00012 0.00001 -0.00056 -0.00008 -0.00000 0.00027 0.00055 -0.00001 -0.00006 -0.00003 0.00042 0.00004 -0.00001 -0.00043 0.00000 -0.00001 0.00000 -0.00004 -0.00007 -0.00011 0.00007 -0.00001 -0.00073 0.00062 -0.00020 0.00005 -0.00011 0.00027 0.00014 0.00020 0.00002 -0.00005 -0.00091 0.00176 -0.00051 -0.00014 -0.00004 0.00024 0.00019 -0.00005 -0.00017 -0.00007 0.00007 0.00024 -0.00015 0.00033 -0.00000 -0.00005 0.00062 0.00092 -0.00161 0.00022 -0.00002 0.00004 -0.00029 -0.00000 -0.00003 -0.00020 0.00016 0.00001 0.00019 0.00006 0.00012 -0.00034 -0.00067 0.00000 0.00006 -0.00025 0.00020 -0.00006 0.00001 -0.00023 -0.00319 -0.00305 -0.00358 -0.00359 -0.00371 -0.00439 -0.00061 -0.00083 0.00012 -0.00010 0.00019 -0.00003 0.00387 0.00201 0.00363 0.00182 -0.00017 -0.00027 0.00203 0.00004 -0.00006 -0.00043 -0.00049 -0.00063 -0.00069 0.00008 0.00002 0.00036 0.00029 -0.00003 0.00009 -0.00027 -0.00014 -0.00098 -0.00120 -0.00006 -0.00028 -0.00059 -0.00081 0.00070 0.00230 0.00248 0.00432 0.00458 0.00147 0.00169 -0.00046 -0.00051 0.00046 -0.00020 -0.00025 0.00072 -0.00265 -0.00293 -0.00110 -0.00114 -0.00082 1.82436 1.85714 3.47295 3.38626 3.40255 1.96109 2.85203 1.82346 1.82367 1.82516 1.83044 3.35108 1.95304 1.92785 2.88928 2.97185 1.86180 3.35158 3.41702 1.85425 1.85598 1.85865 3.36951 1.85884 1.84890 3.37473 1.82342 1.85872 1.82541 1.86098 1.85340 2.07743 2.08877 1.62725 1.83932 1.90004 2.84679 1.83128 1.93921 1.81181 1.84744 1.86666 1.81780 1.86257 2.15663 2.17466 1.93654 1.74423 1.54054 1.76959 1.77265 1.82552 2.85042 1.85683 2.14616 1.92284 1.81472 1.72306 1.82182 1.51709 2.18749 1.89285 2.12282 1.83908 1.86344 2.89395 1.94185 1.71748 1.84441 2.86399 3.08747 3.05747 2.95717 2.95745 2.92225 2.95661 3.02748 3.21280 3.24521 3.05324 3.20363 3.27809 3.20830 2.86288 2.77916 0.65859 -1.27130 -2.71893 -0.78971 1.08591 0.29161 -2.15062 -1.79831 2.04265 2.79514 0.35291 0.84944 3.07081 -0.98635 0.65060 3.08839 -1.63350 2.59354 -1.25185 0.30944 0.81169 -1.05661 -1.10278 -2.97108 0.35649 -1.50195 2.29114 0.43270 -2.99921 1.38259 1.38178 -0.51960 -2.57673 1.92650 -0.51623 -2.29618 1.41456 -0.36539 -2.86682 1.17199 -0.57296 -0.68077 1.15698 3.12362 -0.94961 -1.23972 2.77913 0.63760 0.51775 -1.74659 2.39507 0.85259 -0.75124 -3.03074 -0.13893 -2.14556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002573 0.000580 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.774633e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 633.7720750381 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) -0.0284097115 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965413 0.000000 0.982773 1.557933 0.000000 3.239709 4.110205 3.321729 0.000000 4.909127 5.376674 4.322386 4.044329 0.000000 3.280036 3.720668 3.662023 4.664660 7.551386 0.000000 5.671377 6.517607 5.225791 3.185005 3.256794 7.053793 0.000000 6.424356 7.246229 6.033498 3.738454 3.567901 7.885665 0.965842 0.000000 3.817890 4.752369 3.843475 1.037929 4.661397 4.510755 3.044638 3.648235 0.000000 3.539230 4.504054 3.379448 1.652555 4.603000 4.031480 3.083432 3.880836 1.033442 0.000000 5.258355 6.151740 4.949249 2.466335 3.747090 6.403078 0.968633 1.533918 2.172769 2.378173 0.000000 3.920549 4.820675 4.155090 1.653812 5.596840 4.031623 4.021692 4.572157 1.020172 1.619955 3.108137 0.000000 4.158632 4.739188 3.582484 3.172531 0.964934 6.641830 2.746605 3.257385 3.757922 3.652219 3.067579 4.687864 0.000000 4.672766 5.374799 4.129680 3.007208 1.564859 6.780954 1.773309 2.304665 3.377640 3.314831 2.214036 4.377817 0.985225 0.000000 2.791998 3.429726 2.945985 1.508770 3.465598 5.187572 3.895183 4.348112 2.544318 2.951596 3.451829 3.017053 2.761828 3.028335 0.000000 1.837793 2.455944 2.132417 1.955316 3.873509 4.485767 4.538436 5.114945 2.879894 3.044603 4.096326 3.190597 3.137956 3.560546 0.981231 0.000000 2.754610 3.399123 3.113213 3.708684 6.729939 0.965046 6.132998 6.947018 3.553423 3.103192 5.463590 3.120136 5.802270 5.894084 4.317587 3.693034 0.000000 1.791790 2.419764 2.261237 3.429023 6.123469 1.560281 5.984154 6.792182 3.548611 3.145895 5.385421 3.285194 5.238224 5.474426 3.711750 2.951871 0.983570 0.000000 3.537670 4.435586 3.130533 2.999600 5.028469 3.555131 3.865911 4.792968 2.557294 1.529235 3.435504 2.917729 4.102769 3.901071 3.967142 3.760923 2.818925 2.948244 0.000000 3.095787 3.928488 2.467160 3.093940 4.370832 3.844220 3.848729 4.800237 2.961405 2.008255 3.598895 3.477598 3.484911 3.467660 3.713377 3.425045 3.146825 2.980095 0.983630 0.000000 3.179565 4.035839 2.973731 3.219854 5.684704 2.583743 4.716287 5.614603 2.826946 1.936166 4.183382 2.868043 4.743310 4.657695 4.119057 3.734512 1.892137 2.173559 0.978403 1.550130 0.000000 2.755752 3.300134 1.800505 3.681390 3.422382 4.759836 4.328805 5.198058 4.014516 3.326896 4.343795 4.647908 2.737658 3.196337 3.569003 3.165322 4.157467 3.583981 2.757516 1.786056 3.114568 0.000000 3.468425 3.840650 2.486094 4.635400 3.774819 5.330971 4.937891 5.797633 4.933060 4.189728 5.081603 5.572790 3.275522 3.770362 4.474735 4.055808 4.845523 4.292535 3.411385 2.435837 3.772068 0.964913 0.000000 3.157733 3.721076 2.308087 3.404217 2.443573 5.461395 3.673685 4.467534 3.848302 3.330452 3.810396 4.627974 1.773435 2.316718 3.160137 2.997997 4.753846 4.163879 3.140066 2.255677 3.659748 0.983598 1.564019 0.000000 4.292046 5.061631 4.772716 3.014435 7.011120 3.429357 5.584161 6.124106 2.579965 2.920033 4.663829 1.572675 6.093828 5.886871 4.069814 3.992313 2.743292 3.170876 3.776338 4.420034 3.325880 5.637538 6.530743 5.808890 0.000000 5.132046 5.916529 5.545436 3.737694 7.693997 3.782826 5.927370 6.446653 3.094589 3.350670 4.992901 2.123414 6.766833 6.459445 4.932530 4.899158 3.218885 3.843469 4.080835 4.864425 3.648281 6.266510 7.124047 6.466619 0.965967 0.000000 3.685315 4.426361 4.170024 3.172473 6.958296 2.445825 5.802529 6.458453 2.822867 2.848983 4.950752 1.973806 6.018334 5.916478 4.100037 3.800789 1.782842 2.313969 3.341450 3.934052 2.690669 5.134081 5.976299 5.455591 0.984808 1.554705 0.000000 3.116091 3.723948 2.964831 1.958239 2.485114 5.711253 3.397676 3.861784 2.891644 3.118651 3.190527 3.598827 1.807922 2.203289 0.982175 1.553467 4.842479 4.214120 3.973152 3.551178 4.314035 3.119984 3.950876 2.493979 4.827160 5.631873 4.814142 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,2.0338,.9153;-1.1882,2.871,1.362;-.3175,2.2222,.2448;.1366,-.9959,.9313;3.7431,.8233,.7318;-3.6437,1.1108,-.8096;2.7209,-1.9276,-.6803;3.3068,-2.5743,-.2663;-.1872,-1.6182,.1664;-.2281,-1.0269,-.6802;1.8288,-2.1893,-.4084;-1.163,-1.8443,.36;2.8543,.5699,.4547;2.9292,-.3218,.0426;.6049,.0082,1.9555;.0113,.7668,1.7682;-2.8605,.611,-.5485;-2.3267,1.2092,.0214;-.4667,-.0875,-1.863;.0839,.7007,-1.6554;-1.38,.1908,-1.6492;1.0216,2.0449,-.9456;1.3813,2.7556,-1.4902;1.7848,1.6199,-.4934;-2.7205,-1.8883,.5739;-3.1342,-2.5485,.0028;-2.9449,-1.0152,.1773;1.4739,.2766,1.5848; 0.9364890 0.6224535 0.5139590 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= 1.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770598778073 -688.770598778 1 6.863522341802e+02 -2.880905657732e+03 8.720282171669e+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. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. 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= 3.76D+01 1.52D+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= 1.24D+00 1.68D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D-02 1.01D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.77D-05 4.45D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.41D-08 1.80D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.09D-11 7.63D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.54D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.864 1.339 97.468 0.786 0.169 92.663 94.911 1.006 91.570 0.957 0.080 85.601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8523.100S Tue Aug 1 13:27:15 2023 -19.17658 -19.13876 -19.13806 -19.13671 -19.13597 -19.13537 -19.13440 -19.13140 -19.13111 -1.08169 -1.03634 -1.03181 -1.02751 -1.02497 -1.02117 -1.01669 -1.01012 -1.00711 -0.57392 -0.56738 -0.55440 -0.55299 -0.54998 -0.54198 -0.54014 -0.53673 -0.53343 -0.53201 -0.44561 -0.44346 -0.42347 -0.42227 -0.41667 -0.40728 -0.39984 -0.39394 -0.37997 -0.34143 -0.34014 -0.33640 -0.33427 -0.33400 -0.33253 -0.33100 -0.33014 0.00143 0.02995 0.03935 0.05823 0.06517 0.07089 0.08641 0.09648 0.10629 0.11336 0.11682 0.13427 0.13583 0.14511 0.14574 0.15494 0.15811 0.16412 0.16880 0.17142 0.18296 0.18791 0.19475 0.19826 0.20141 0.20949 0.21766 0.22186 0.23263 0.23708 0.24433 0.24938 0.25237 0.25709 0.26183 0.26562 0.26934 0.27514 0.28011 0.28551 0.29196 0.29437 0.30176 0.31518 0.32932 0.33531 0.34868 0.37816 0.40541 0.42326 0.43827 0.45019 0.45683 0.46552 0.48822 0.50600 0.51125 0.51237 0.52774 0.53667 0.54995 0.56319 0.56508 0.57194 0.58252 0.58722 0.60957 0.61257 0.61779 0.62990 0.64988 0.66816 0.68467 0.70530 0.87912 0.91468 0.92259 0.94095 0.95224 0.95675 0.98025 0.99711 0.99845 1.01123 1.01561 1.02515 1.03583 1.04476 1.04633 1.05991 1.06911 1.07354 1.08055 1.08622 1.09501 1.10586 1.11154 1.12036 1.12722 1.14051 1.15874 1.19404 1.20997 1.24776 1.25447 1.27309 1.27882 1.28815 1.28992 1.31023 1.33338 1.33906 1.35379 1.35742 1.37366 1.39656 1.40952 1.41848 1.42757 1.44293 1.45875 1.49102 1.50684 1.53295 1.54590 1.54914 1.56732 1.57341 1.59221 1.59496 1.59795 1.61499 1.62434 1.63167 1.65726 1.66375 1.67629 1.71241 1.73836 1.74385 1.75402 1.78538 1.79843 1.82057 1.83430 1.83808 1.88478 2.00618 2.01126 2.03255 2.04337 2.05205 2.05723 2.17379 2.19263 2.20578 2.22332 2.24972 2.26867 2.29007 2.31652 2.34128 2.35265 2.37333 2.39281 2.47223 2.48349 2.52385 2.54802 2.56434 2.57046 2.58798 2.63520 2.66490 2.68572 2.69598 2.70097 2.72985 2.74009 2.75340 2.78644 2.80572 2.85486 2.89213 2.90975 2.94538 3.07214 3.07523 3.08245 3.09292 3.09979 3.10946 3.12510 3.13331 3.13811 3.14457 3.16143 3.16639 3.17362 3.18051 3.18615 3.19137 3.27594 3.28745 3.29678 3.30815 3.31666 3.32567 3.32830 3.33822 3.34622 3.35775 3.47155 3.64230 3.67339 3.69098 3.70539 3.71157 3.71846 3.72580 3.74724 3.85702 3.88793 3.90691 3.91146 3.91593 3.92960 3.93399 3.93677 3.94527 3.97110 4.97087 4.98128 4.99003 5.00790 5.01450 5.01869 5.02979 5.05371 5.25245 5.37072 5.38486 5.40953 5.42698 5.45302 5.46318 5.48200 5.49362 5.61863 5.63044 5.64445 5.65119 5.65825 5.66808 5.68737 5.69839 5.72335 5.73594 49.84971 49.86283 49.89595 49.90583 49.90911 49.91593 49.92558 49.95427 49.99424 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 -0.711512 0.355865 0.390514 0.490114 0.364687 0.366039 -0.662741 0.327625 -0.672379 0.446643 0.343848 0.514383 -0.754094 0.411105 -0.684202 0.357881 -0.721014 0.379945 -0.679357 0.382050 0.346002 -0.749079 0.368544 0.403247 -0.711389 0.329866 0.402607 0.364801 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 0.034868 0.008732 0.778761 0.021698 0.038480 0.024970 0.048695 0.022712 0.021084 1.00000 2.65350681e-01 1.57008092e+00 -1.46775293e-01 1.00863983e+02 1.33918698e+00 9.74683535e+01 7.86377202e-01 1.68676373e-01 9.26633856e+01 -16.5617 -0.0012 -0.0010 -0.0007 6.0389 10.8208 39.9691 48.7896 56.6997 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 39.8074 47.9607 56.6756 67.7519 80.9349 88.7399 98.0341 106.6171 126.4432 149.5553 166.6256 178.8495 189.9529 199.9580 202.7230 218.4930 225.8589 237.0439 239.0650 252.9157 262.0290 268.9153 278.4249 280.6852 290.6835 321.2059 340.1781 347.4049 380.3171 410.5870 444.0179 469.0416 488.0238 510.0679 522.6639 530.2800 650.3356 665.7876 684.4433 706.0679 722.1614 767.9232 775.4818 811.2705 831.6970 972.5696 1007.0678 1048.8477 1422.6599 1593.0832 1598.1935 1605.0134 1606.2298 1616.4401 1621.5782 1646.6901 1654.7220 1739.8337 1768.6907 2360.3030 2518.7927 2800.4518 3369.8309 3391.0477 3409.3215 3419.7783 3441.6444 3459.5687 3488.8691 3505.4557 3555.0470 3745.9092 3819.9030 3830.0276 3833.4578 3835.0495 3836.9393 3838.8321 5.2892 5.8003 5.5980 5.2191 5.8848 6.3820 6.3745 6.6245 6.2607 2.9606 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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 -688.7705988 1.537E-9 1.24E-5 0.2325908 0.2549492 -688.5156496 -688.5147054 -688.5871112 9.2540873,5.892279,-15.1463663,-4.5594649,15.9494544,6.8565147 C01 [X(H19O9)] -0.1397638 -1.5645283 -0.2997086 -1.1435022 0.0159768 -0.0529387 0.0225863 -0.8066186 0.0864389 -0.0569803 0.0528467 -1.0160198 0.4144852 0.013686 -0.0041533 0.0082659 0.3011702 -0.0516577 -0.00586 0.00724 0.3995049 0.4441861 -0.0351709 0.1153089 -0.038275 0.3974121 -0.1992249 0.1220856 -0.2228128 0.8767132 0.8557433 -0.434596 -0.4622509 -0.4385659 0.7903871 0.4604595 -0.4864463 0.4750978 0.8301351 0.3338098 0.0247783 -0.0417573 -0.0133094 0.4038532 -0.0244799 -0.0808735 0.0040174 0.3738658 0.3816355 -0.0064363 -0.014005 -0.0496669 0.3558266 -0.0589394 -0.0615359 -0.0520576 0.3739502 -0.7792075 0.1148128 0.0104389 0.113101 -0.8052396 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0.000012847 -0.000000974 -0.000021642 0.000004886 0.000009923 -0.000005486 -0.000004164 -0.000012165 -0.000003582 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:-.6415,-1.3589,-1.919;-.6698,-1.9838,-2.6543;-.5036,-1.8962,-1.1078;.8033,1.0502,-.3052;3.2658,-1.8772,1.0073;-3.5826,.0405,-1.5313;2.1057,.7261,2.5833;2.9229,1.2056,2.7704;.2109,1.5835,.3596;-.4089,.8874,.8061;1.5923,1.3201,2.0159;-.4205,2.1575,-.1994;2.4382,-1.399,.8752;2.4137,-.6828,1.5513;1.5951,.1671,-1.2376;.8829,-.3689,-1.648;-2.7203,.2887,-1.176;-2.0677,-.3309,-1.5731;-1.4396,-.1284,1.3003;-1.0141,-.9993,1.1332;-2.0955,-.0362,.5802;-.0849,-2.4149,.5648;-.231,-3.2968,.9281;.8583,-2.1917,.7321;-1.5372,2.7632,-1.1265;-2.0837,3.3994,-.6473;-2.0936,1.9569,-1.2273;2.0322,-.4445,-.6055; 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:-.6415,-1.3589,-1.919;-.6698,-1.9838,-2.6543;-.5036,-1.8962,-1.1078;.8033,1.0502,-.3052;3.2658,-1.8772,1.0073;-3.5826,.0405,-1.5313;2.1057,.7261,2.5833;2.9229,1.2056,2.7704;.2109,1.5835,.3596;-.4089,.8874,.8061;1.5923,1.3201,2.0159;-.4205,2.1575,-.1994;2.4382,-1.399,.8752;2.4137,-.6828,1.5513;1.5951,.1671,-1.2376;.8829,-.3689,-1.648;-2.7203,.2887,-1.176;-2.0677,-.3309,-1.5731;-1.4396,-.1284,1.3003;-1.0141,-.9993,1.1332;-2.0955,-.0362,.5802;-.0849,-2.4149,.5648;-.231,-3.2968,.9281;.8583,-2.1917,.7321;-1.5372,2.7632,-1.1265;-2.0837,3.3994,-.6473;-2.0936,1.9569,-1.2273;2.0322,-.4445,-.6055; 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/ CONF10 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 45 633.7720750381 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) -0.0284097115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965413 0.000000 0.982773 1.557933 0.000000 3.239709 4.110205 3.321729 0.000000 4.909127 5.376674 4.322386 4.044329 0.000000 3.280036 3.720668 3.662023 4.664660 7.551386 0.000000 5.671377 6.517607 5.225791 3.185005 3.256794 7.053793 0.000000 6.424356 7.246229 6.033498 3.738454 3.567901 7.885665 0.965842 0.000000 3.817890 4.752369 3.843475 1.037929 4.661397 4.510755 3.044638 3.648235 0.000000 3.539230 4.504054 3.379448 1.652555 4.603000 4.031480 3.083432 3.880836 1.033442 0.000000 5.258355 6.151740 4.949249 2.466335 3.747090 6.403078 0.968633 1.533918 2.172769 2.378173 0.000000 3.920549 4.820675 4.155090 1.653812 5.596840 4.031623 4.021692 4.572157 1.020172 1.619955 3.108137 0.000000 4.158632 4.739188 3.582484 3.172531 0.964934 6.641830 2.746605 3.257385 3.757922 3.652219 3.067579 4.687864 0.000000 4.672766 5.374799 4.129680 3.007208 1.564859 6.780954 1.773309 2.304665 3.377640 3.314831 2.214036 4.377817 0.985225 0.000000 2.791998 3.429726 2.945985 1.508770 3.465598 5.187572 3.895183 4.348112 2.544318 2.951596 3.451829 3.017053 2.761828 3.028335 0.000000 1.837793 2.455944 2.132417 1.955316 3.873509 4.485767 4.538436 5.114945 2.879894 3.044603 4.096326 3.190597 3.137956 3.560546 0.981231 0.000000 2.754610 3.399123 3.113213 3.708684 6.729939 0.965046 6.132998 6.947018 3.553423 3.103192 5.463590 3.120136 5.802270 5.894084 4.317587 3.693034 0.000000 1.791790 2.419764 2.261237 3.429023 6.123469 1.560281 5.984154 6.792182 3.548611 3.145895 5.385421 3.285194 5.238224 5.474426 3.711750 2.951871 0.983570 0.000000 3.537670 4.435586 3.130533 2.999600 5.028469 3.555131 3.865911 4.792968 2.557294 1.529235 3.435504 2.917729 4.102769 3.901071 3.967142 3.760923 2.818925 2.948244 0.000000 3.095787 3.928488 2.467160 3.093940 4.370832 3.844220 3.848729 4.800237 2.961405 2.008255 3.598895 3.477598 3.484911 3.467660 3.713377 3.425045 3.146825 2.980095 0.983630 0.000000 3.179565 4.035839 2.973731 3.219854 5.684704 2.583743 4.716287 5.614603 2.826946 1.936166 4.183382 2.868043 4.743310 4.657695 4.119057 3.734512 1.892137 2.173559 0.978403 1.550130 0.000000 2.755752 3.300134 1.800505 3.681390 3.422382 4.759836 4.328805 5.198058 4.014516 3.326896 4.343795 4.647908 2.737658 3.196337 3.569003 3.165322 4.157467 3.583981 2.757516 1.786056 3.114568 0.000000 3.468425 3.840650 2.486094 4.635400 3.774819 5.330971 4.937891 5.797633 4.933060 4.189728 5.081603 5.572790 3.275522 3.770362 4.474735 4.055808 4.845523 4.292535 3.411385 2.435837 3.772068 0.964913 0.000000 3.157733 3.721076 2.308087 3.404217 2.443573 5.461395 3.673685 4.467534 3.848302 3.330452 3.810396 4.627974 1.773435 2.316718 3.160137 2.997997 4.753846 4.163879 3.140066 2.255677 3.659748 0.983598 1.564019 0.000000 4.292046 5.061631 4.772716 3.014435 7.011120 3.429357 5.584161 6.124106 2.579965 2.920033 4.663829 1.572675 6.093828 5.886871 4.069814 3.992313 2.743292 3.170876 3.776338 4.420034 3.325880 5.637538 6.530743 5.808890 0.000000 5.132046 5.916529 5.545436 3.737694 7.693997 3.782826 5.927370 6.446653 3.094589 3.350670 4.992901 2.123414 6.766833 6.459445 4.932530 4.899158 3.218885 3.843469 4.080835 4.864425 3.648281 6.266510 7.124047 6.466619 0.965967 0.000000 3.685315 4.426361 4.170024 3.172473 6.958296 2.445825 5.802529 6.458453 2.822867 2.848983 4.950752 1.973806 6.018334 5.916478 4.100037 3.800789 1.782842 2.313969 3.341450 3.934052 2.690669 5.134081 5.976299 5.455591 0.984808 1.554705 0.000000 3.116091 3.723948 2.964831 1.958239 2.485114 5.711253 3.397676 3.861784 2.891644 3.118651 3.190527 3.598827 1.807922 2.203289 0.982175 1.553467 4.842479 4.214120 3.973152 3.551178 4.314035 3.119984 3.950876 2.493979 4.827160 5.631873 4.814142 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,2.0338,.9153;-1.1882,2.871,1.362;-.3175,2.2222,.2448;.1366,-.9959,.9313;3.7431,.8233,.7318;-3.6437,1.1108,-.8096;2.7209,-1.9276,-.6803;3.3068,-2.5743,-.2663;-.1872,-1.6182,.1664;-.2281,-1.0269,-.6802;1.8288,-2.1893,-.4084;-1.163,-1.8443,.36;2.8543,.5699,.4547;2.9292,-.3218,.0426;.6049,.0082,1.9555;.0113,.7668,1.7682;-2.8605,.611,-.5485;-2.3267,1.2092,.0214;-.4667,-.0875,-1.863;.0839,.7007,-1.6554;-1.38,.1908,-1.6492;1.0216,2.0449,-.9456;1.3813,2.7556,-1.4902;1.7848,1.6199,-.4934;-2.7205,-1.8883,.5739;-3.1342,-2.5485,.0028;-2.9449,-1.0152,.1773;1.4739,.2766,1.5848; 0.9364890 0.6224535 0.5139590 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= 1.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770598778072 -688.770598778 1 6.863522173648e+02 -2.880905653401e+03 8.720282296513e+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. PT135.700S Tue Aug 1 13:27:32 2023 -19.17658 -19.13876 -19.13806 -19.13670 -19.13597 -19.13537 -19.13440 -19.13140 -19.13111 -1.08169 -1.03634 -1.03181 -1.02751 -1.02497 -1.02117 -1.01669 -1.01012 -1.00711 -0.57392 -0.56738 -0.55440 -0.55299 -0.54998 -0.54198 -0.54014 -0.53673 -0.53343 -0.53201 -0.44561 -0.44346 -0.42347 -0.42227 -0.41667 -0.40728 -0.39984 -0.39394 -0.37997 -0.34143 -0.34014 -0.33640 -0.33427 -0.33400 -0.33253 -0.33100 -0.33014 0.00143 0.02995 0.03935 0.05823 0.06517 0.07089 0.08641 0.09648 0.10629 0.11336 0.11682 0.13427 0.13583 0.14511 0.14574 0.15494 0.15811 0.16412 0.16880 0.17142 0.18296 0.18791 0.19475 0.19826 0.20141 0.20949 0.21766 0.22186 0.23263 0.23708 0.24433 0.24938 0.25237 0.25709 0.26183 0.26562 0.26934 0.27514 0.28011 0.28551 0.29196 0.29437 0.30176 0.31518 0.32932 0.33531 0.34868 0.37816 0.40541 0.42326 0.43827 0.45019 0.45683 0.46552 0.48822 0.50600 0.51125 0.51237 0.52774 0.53667 0.54995 0.56319 0.56508 0.57194 0.58252 0.58722 0.60957 0.61257 0.61779 0.62990 0.64988 0.66816 0.68467 0.70530 0.87912 0.91468 0.92259 0.94095 0.95224 0.95675 0.98025 0.99711 0.99845 1.01123 1.01561 1.02515 1.03583 1.04476 1.04633 1.05991 1.06911 1.07354 1.08055 1.08622 1.09501 1.10586 1.11154 1.12036 1.12722 1.14051 1.15874 1.19404 1.20997 1.24776 1.25447 1.27309 1.27882 1.28815 1.28992 1.31023 1.33338 1.33906 1.35379 1.35742 1.37366 1.39656 1.40952 1.41848 1.42757 1.44293 1.45875 1.49102 1.50684 1.53295 1.54590 1.54914 1.56732 1.57341 1.59221 1.59496 1.59795 1.61499 1.62434 1.63167 1.65726 1.66375 1.67629 1.71241 1.73836 1.74385 1.75402 1.78538 1.79843 1.82057 1.83430 1.83808 1.88478 2.00618 2.01126 2.03255 2.04337 2.05205 2.05723 2.17379 2.19263 2.20578 2.22332 2.24972 2.26867 2.29007 2.31652 2.34128 2.35265 2.37333 2.39281 2.47223 2.48349 2.52385 2.54802 2.56434 2.57046 2.58798 2.63520 2.66490 2.68572 2.69598 2.70097 2.72985 2.74009 2.75340 2.78644 2.80572 2.85486 2.89213 2.90975 2.94538 3.07214 3.07523 3.08245 3.09292 3.09979 3.10946 3.12510 3.13331 3.13811 3.14457 3.16143 3.16639 3.17362 3.18051 3.18615 3.19137 3.27594 3.28745 3.29678 3.30815 3.31666 3.32567 3.32830 3.33822 3.34622 3.35775 3.47155 3.64230 3.67339 3.69098 3.70539 3.71157 3.71846 3.72580 3.74724 3.85702 3.88793 3.90691 3.91146 3.91593 3.92960 3.93399 3.93677 3.94527 3.97110 4.97087 4.98128 4.99004 5.00790 5.01450 5.01869 5.02979 5.05371 5.25245 5.37072 5.38486 5.40953 5.42698 5.45302 5.46318 5.48200 5.49362 5.61863 5.63044 5.64445 5.65119 5.65825 5.66808 5.68737 5.69839 5.72335 5.73594 49.84971 49.86283 49.89595 49.90584 49.90911 49.91593 49.92558 49.95427 49.99424 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 -0.711512 0.355865 0.390514 0.490114 0.364687 0.366039 -0.662741 0.327625 -0.672379 0.446643 0.343848 0.514383 -0.754094 0.411105 -0.684202 0.357881 -0.721014 0.379945 -0.679357 0.382050 0.346002 -0.749079 0.368544 0.403246 -0.711389 0.329865 0.402607 0.364801 1.00000 0.6745 3.9907 -0.3731 4.0645 -16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076 21.1259 11.1685 -32.2944 -2.4897 9.2772 -0.1076 23.5837 23.5039 -2.3761 2.3817 1.9837 -5.9906 -2.5229 29.7416 -3.0344 -21.7769 -790.9117 -539.8260 -558.9324 -48.4478 174.9253 -22.2296 9.8809 -4.6495 -7.8516 -166.3198 -326.4363 -184.7419 2.4130 2.6442 5.7699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF10water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7705988 RMSD=2.144e-09 Dipole=-0.139764,-1.5645283,-0.2997088 Quadrupole=9.2540857,5.8922793,-15.146365,-4.5594641,15.9494525,6.8565145 PG=C01 [X(H19O9)] 0 -0.6415147034 -1.3588737066 -1.9189980248 0 -0.6698166032 -1.9837581522 -2.6543487601 0 -0.5036360646 -1.8962337089 -1.1077789508 0 0.8033304272 1.0502110873 -0.3051678215 0 3.2658493024 -1.8772406769 1.0073185731 0 -3.5825913979 0.0405435603 -1.5312639857 0 2.1057105495 0.7260667283 2.5832560074 0 2.9229493271 1.2055972506 2.7703984105 0 0.2109212136 1.5834756712 0.3596449726 0 -0.4088998163 0.8874196283 0.8061086193 0 1.5923174513 1.320051263 2.0159296961 0 -0.4205299757 2.1574927869 -0.1993931978 0 2.4382332844 -1.3990097408 0.8752396431 0 2.4137098408 -0.6828045393 1.551344264 0 1.5951183036 0.1670627108 -1.2376423152 0 0.8829278204 -0.3688723342 -1.6479741631 0 -2.7203152716 0.2886634951 -1.1759742737 0 -2.0677485493 -0.3309100539 -1.5730816901 0 -1.4396027591 -0.12842576 1.3003439315 0 -1.0140609246 -0.9993460004 1.1331893792 0 -2.095499795 -0.0362119795 0.5802275557 0 -0.0849482782 -2.4148623521 0.5648072417 0 -0.2310031757 -3.2967513581 0.9281205297 0 0.8582662979 -2.1916586543 0.7321159382 0 -1.5371512885 2.7631992051 -1.1265294828 0 -2.0836866145 3.3993517954 -0.6472576344 0 -2.0935907503 1.9569290793 -1.2272806052 0 2.0322235233 -0.4445439516 -0.6055481022 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:-.6415,-1.3589,-1.919;-.6698,-1.9838,-2.6543;-.5036,-1.8962,-1.1078;.8033,1.0502,-.3052;3.2658,-1.8772,1.0073;-3.5826,.0405,-1.5313;2.1057,.7261,2.5833;2.9229,1.2056,2.7704;.2109,1.5835,.3596;-.4089,.8874,.8061;1.5923,1.3201,2.0159;-.4205,2.1575,-.1994;2.4382,-1.399,.8752;2.4137,-.6828,1.5513;1.5951,.1671,-1.2376;.8829,-.3689,-1.648;-2.7203,.2887,-1.176;-2.0677,-.3309,-1.5731;-1.4396,-.1284,1.3003;-1.0141,-.9993,1.1332;-2.0955,-.0362,.5802;-.0849,-2.4149,.5648;-.231,-3.2968,.9281;.8583,-2.1917,.7321;-1.5372,2.7632,-1.1265;-2.0837,3.3994,-.6473;-2.0936,1.9569,-1.2273;2.0322,-.4445,-.6055; 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/ CONF10 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 45 633.7720750381 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) -0.0284097115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965413 0.000000 0.982773 1.557933 0.000000 3.239709 4.110205 3.321729 0.000000 4.909127 5.376674 4.322386 4.044329 0.000000 3.280036 3.720668 3.662023 4.664660 7.551386 0.000000 5.671377 6.517607 5.225791 3.185005 3.256794 7.053793 0.000000 6.424356 7.246229 6.033498 3.738454 3.567901 7.885665 0.965842 0.000000 3.817890 4.752369 3.843475 1.037929 4.661397 4.510755 3.044638 3.648235 0.000000 3.539230 4.504054 3.379448 1.652555 4.603000 4.031480 3.083432 3.880836 1.033442 0.000000 5.258355 6.151740 4.949249 2.466335 3.747090 6.403078 0.968633 1.533918 2.172769 2.378173 0.000000 3.920549 4.820675 4.155090 1.653812 5.596840 4.031623 4.021692 4.572157 1.020172 1.619955 3.108137 0.000000 4.158632 4.739188 3.582484 3.172531 0.964934 6.641830 2.746605 3.257385 3.757922 3.652219 3.067579 4.687864 0.000000 4.672766 5.374799 4.129680 3.007208 1.564859 6.780954 1.773309 2.304665 3.377640 3.314831 2.214036 4.377817 0.985225 0.000000 2.791998 3.429726 2.945985 1.508770 3.465598 5.187572 3.895183 4.348112 2.544318 2.951596 3.451829 3.017053 2.761828 3.028335 0.000000 1.837793 2.455944 2.132417 1.955316 3.873509 4.485767 4.538436 5.114945 2.879894 3.044603 4.096326 3.190597 3.137956 3.560546 0.981231 0.000000 2.754610 3.399123 3.113213 3.708684 6.729939 0.965046 6.132998 6.947018 3.553423 3.103192 5.463590 3.120136 5.802270 5.894084 4.317587 3.693034 0.000000 1.791790 2.419764 2.261237 3.429023 6.123469 1.560281 5.984154 6.792182 3.548611 3.145895 5.385421 3.285194 5.238224 5.474426 3.711750 2.951871 0.983570 0.000000 3.537670 4.435586 3.130533 2.999600 5.028469 3.555131 3.865911 4.792968 2.557294 1.529235 3.435504 2.917729 4.102769 3.901071 3.967142 3.760923 2.818925 2.948244 0.000000 3.095787 3.928488 2.467160 3.093940 4.370832 3.844220 3.848729 4.800237 2.961405 2.008255 3.598895 3.477598 3.484911 3.467660 3.713377 3.425045 3.146825 2.980095 0.983630 0.000000 3.179565 4.035839 2.973731 3.219854 5.684704 2.583743 4.716287 5.614603 2.826946 1.936166 4.183382 2.868043 4.743310 4.657695 4.119057 3.734512 1.892137 2.173559 0.978403 1.550130 0.000000 2.755752 3.300134 1.800505 3.681390 3.422382 4.759836 4.328805 5.198058 4.014516 3.326896 4.343795 4.647908 2.737658 3.196337 3.569003 3.165322 4.157467 3.583981 2.757516 1.786056 3.114568 0.000000 3.468425 3.840650 2.486094 4.635400 3.774819 5.330971 4.937891 5.797633 4.933060 4.189728 5.081603 5.572790 3.275522 3.770362 4.474735 4.055808 4.845523 4.292535 3.411385 2.435837 3.772068 0.964913 0.000000 3.157733 3.721076 2.308087 3.404217 2.443573 5.461395 3.673685 4.467534 3.848302 3.330452 3.810396 4.627974 1.773435 2.316718 3.160137 2.997997 4.753846 4.163879 3.140066 2.255677 3.659748 0.983598 1.564019 0.000000 4.292046 5.061631 4.772716 3.014435 7.011120 3.429357 5.584161 6.124106 2.579965 2.920033 4.663829 1.572675 6.093828 5.886871 4.069814 3.992313 2.743292 3.170876 3.776338 4.420034 3.325880 5.637538 6.530743 5.808890 0.000000 5.132046 5.916529 5.545436 3.737694 7.693997 3.782826 5.927370 6.446653 3.094589 3.350670 4.992901 2.123414 6.766833 6.459445 4.932530 4.899158 3.218885 3.843469 4.080835 4.864425 3.648281 6.266510 7.124047 6.466619 0.965967 0.000000 3.685315 4.426361 4.170024 3.172473 6.958296 2.445825 5.802529 6.458453 2.822867 2.848983 4.950752 1.973806 6.018334 5.916478 4.100037 3.800789 1.782842 2.313969 3.341450 3.934052 2.690669 5.134081 5.976299 5.455591 0.984808 1.554705 0.000000 3.116091 3.723948 2.964831 1.958239 2.485114 5.711253 3.397676 3.861784 2.891644 3.118651 3.190527 3.598827 1.807922 2.203289 0.982175 1.553467 4.842479 4.214120 3.973152 3.551178 4.314035 3.119984 3.950876 2.493979 4.827160 5.631873 4.814142 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,2.0338,.9153;-1.1882,2.871,1.362;-.3175,2.2222,.2448;.1366,-.9959,.9313;3.7431,.8233,.7318;-3.6437,1.1108,-.8096;2.7209,-1.9276,-.6803;3.3068,-2.5743,-.2663;-.1872,-1.6182,.1664;-.2281,-1.0269,-.6802;1.8288,-2.1893,-.4084;-1.163,-1.8443,.36;2.8543,.5699,.4547;2.9292,-.3218,.0426;.6049,.0082,1.9555;.0113,.7668,1.7682;-2.8605,.611,-.5485;-2.3267,1.2092,.0214;-.4667,-.0875,-1.863;.0839,.7007,-1.6554;-1.38,.1908,-1.6492;1.0216,2.0449,-.9456;1.3813,2.7556,-1.4902;1.7848,1.6199,-.4934;-2.7205,-1.8883,.5739;-3.1342,-2.5485,.0028;-2.9449,-1.0152,.1773;1.4739,.2766,1.5848; 0.9364890 0.6224535 0.5139590 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= 1.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770598778073 -688.770598778 1 6.863522173648e+02 -2.880905653401e+03 8.720282296513e+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. PT1921.700S Tue Aug 1 13:32:05 2023 -19.17658 -19.13876 -19.13806 -19.13670 -19.13597 -19.13537 -19.13440 -19.13140 -19.13111 -1.08169 -1.03634 -1.03181 -1.02751 -1.02497 -1.02117 -1.01669 -1.01012 -1.00711 -0.57392 -0.56738 -0.55440 -0.55299 -0.54998 -0.54198 -0.54014 -0.53673 -0.53343 -0.53201 -0.44561 -0.44346 -0.42347 -0.42227 -0.41667 -0.40728 -0.39984 -0.39394 -0.37997 -0.34143 -0.34014 -0.33640 -0.33427 -0.33400 -0.33253 -0.33100 -0.33014 0.00143 0.02995 0.03935 0.05823 0.06517 0.07089 0.08641 0.09648 0.10629 0.11336 0.11682 0.13427 0.13583 0.14511 0.14574 0.15494 0.15811 0.16412 0.16880 0.17142 0.18296 0.18791 0.19475 0.19826 0.20141 0.20949 0.21766 0.22186 0.23263 0.23708 0.24433 0.24938 0.25237 0.25709 0.26183 0.26562 0.26934 0.27514 0.28011 0.28551 0.29196 0.29437 0.30176 0.31518 0.32932 0.33531 0.34868 0.37816 0.40541 0.42326 0.43827 0.45019 0.45683 0.46552 0.48822 0.50600 0.51125 0.51237 0.52774 0.53667 0.54995 0.56319 0.56508 0.57194 0.58252 0.58722 0.60957 0.61257 0.61779 0.62990 0.64988 0.66816 0.68467 0.70530 0.87912 0.91468 0.92259 0.94095 0.95224 0.95675 0.98025 0.99711 0.99845 1.01123 1.01561 1.02515 1.03583 1.04476 1.04633 1.05991 1.06911 1.07354 1.08055 1.08622 1.09501 1.10586 1.11154 1.12036 1.12722 1.14051 1.15874 1.19404 1.20997 1.24776 1.25447 1.27309 1.27882 1.28815 1.28992 1.31023 1.33338 1.33906 1.35379 1.35742 1.37366 1.39656 1.40952 1.41848 1.42757 1.44293 1.45875 1.49102 1.50684 1.53295 1.54590 1.54914 1.56732 1.57341 1.59221 1.59496 1.59795 1.61499 1.62434 1.63167 1.65726 1.66375 1.67629 1.71241 1.73836 1.74385 1.75402 1.78538 1.79843 1.82057 1.83430 1.83808 1.88478 2.00618 2.01126 2.03255 2.04337 2.05205 2.05723 2.17379 2.19263 2.20578 2.22332 2.24972 2.26867 2.29007 2.31652 2.34128 2.35265 2.37333 2.39281 2.47223 2.48349 2.52385 2.54802 2.56434 2.57046 2.58798 2.63520 2.66490 2.68572 2.69598 2.70097 2.72985 2.74009 2.75340 2.78644 2.80572 2.85486 2.89213 2.90975 2.94538 3.07214 3.07523 3.08245 3.09292 3.09979 3.10946 3.12510 3.13331 3.13811 3.14457 3.16143 3.16639 3.17362 3.18051 3.18615 3.19137 3.27594 3.28745 3.29678 3.30815 3.31666 3.32567 3.32830 3.33822 3.34622 3.35775 3.47155 3.64230 3.67339 3.69098 3.70539 3.71157 3.71846 3.72580 3.74724 3.85702 3.88793 3.90691 3.91146 3.91593 3.92960 3.93399 3.93677 3.94527 3.97110 4.97087 4.98128 4.99004 5.00790 5.01450 5.01869 5.02979 5.05371 5.25245 5.37072 5.38486 5.40953 5.42698 5.45302 5.46318 5.48200 5.49362 5.61863 5.63044 5.64445 5.65119 5.65825 5.66808 5.68737 5.69839 5.72335 5.73594 49.84971 49.86283 49.89595 49.90584 49.90911 49.91593 49.92558 49.95427 49.99424 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 -0.711512 0.355865 0.390514 0.490114 0.364687 0.366039 -0.662741 0.327625 -0.672379 0.446643 0.343848 0.514383 -0.754094 0.411105 -0.684202 0.357881 -0.721014 0.379945 -0.679357 0.382050 0.346002 -0.749079 0.368544 0.403246 -0.711389 0.329865 0.402607 0.364801 1.00000 0.6745 3.9907 -0.3731 4.0645 -16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076 21.1259 11.1685 -32.2944 -2.4897 9.2772 -0.1076 23.5837 23.5039 -2.3761 2.3817 1.9837 -5.9906 -2.5229 29.7416 -3.0344 -21.7769 -790.9117 -539.8260 -558.9324 -48.4478 174.9253 -22.2296 9.8809 -4.6495 -7.8516 -166.3198 -326.4363 -184.7419 2.4130 2.6442 5.7699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF10 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7705988 RMSD=2.144e-09 Dipole=-0.139764,-1.5645283,-0.2997088 Quadrupole=9.2540857,5.8922793,-15.146365,-4.5594641,15.9494525,6.8565145 PG=C01 [X(H19O9)] 0 -0.6415147034 -1.3588737066 -1.9189980248 0 -0.6698166032 -1.9837581522 -2.6543487601 0 -0.5036360646 -1.8962337089 -1.1077789508 0 0.8033304272 1.0502110873 -0.3051678215 0 3.2658493024 -1.8772406769 1.0073185731 0 -3.5825913979 0.0405435603 -1.5312639857 0 2.1057105495 0.7260667283 2.5832560074 0 2.9229493271 1.2055972506 2.7703984105 0 0.2109212136 1.5834756712 0.3596449726 0 -0.4088998163 0.8874196283 0.8061086193 0 1.5923174513 1.320051263 2.0159296961 0 -0.4205299757 2.1574927869 -0.1993931978 0 2.4382332844 -1.3990097408 0.8752396431 0 2.4137098408 -0.6828045393 1.551344264 0 1.5951183036 0.1670627108 -1.2376423152 0 0.8829278204 -0.3688723342 -1.6479741631 0 -2.7203152716 0.2886634951 -1.1759742737 0 -2.0677485493 -0.3309100539 -1.5730816901 0 -1.4396027591 -0.12842576 1.3003439315 0 -1.0140609246 -0.9993460004 1.1331893792 0 -2.095499795 -0.0362119795 0.5802275557 0 -0.0849482782 -2.4148623521 0.5648072417 0 -0.2310031757 -3.2967513581 0.9281205297 0 0.8582662979 -2.1916586543 0.7321159382 0 -1.5371512885 2.7631992051 -1.1265294828 0 -2.0836866145 3.3993517954 -0.6472576344 0 -2.0935907503 1.9569290793 -1.2272806052 0 2.0322235233 -0.4445439516 -0.6055481022 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:-.6415,-1.3589,-1.919;-.6698,-1.9838,-2.6543;-.5036,-1.8962,-1.1078;.8033,1.0502,-.3052;3.2658,-1.8772,1.0073;-3.5826,.0405,-1.5313;2.1057,.7261,2.5833;2.9229,1.2056,2.7704;.2109,1.5835,.3596;-.4089,.8874,.8061;1.5923,1.3201,2.0159;-.4205,2.1575,-.1994;2.4382,-1.399,.8752;2.4137,-.6828,1.5513;1.5951,.1671,-1.2376;.8829,-.3689,-1.648;-2.7203,.2887,-1.176;-2.0677,-.3309,-1.5731;-1.4396,-.1284,1.3003;-1.0141,-.9993,1.1332;-2.0955,-.0362,.5802;-.0849,-2.4149,.5648;-.231,-3.2968,.9281;.8583,-2.1917,.7321;-1.5372,2.7632,-1.1265;-2.0837,3.3994,-.6473;-2.0936,1.9569,-1.2273;2.0322,-.4445,-.6055; 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/ CONF10 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 45 633.7720750381 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) -0.0284097115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965413 0.000000 0.982773 1.557933 0.000000 3.239709 4.110205 3.321729 0.000000 4.909127 5.376674 4.322386 4.044329 0.000000 3.280036 3.720668 3.662023 4.664660 7.551386 0.000000 5.671377 6.517607 5.225791 3.185005 3.256794 7.053793 0.000000 6.424356 7.246229 6.033498 3.738454 3.567901 7.885665 0.965842 0.000000 3.817890 4.752369 3.843475 1.037929 4.661397 4.510755 3.044638 3.648235 0.000000 3.539230 4.504054 3.379448 1.652555 4.603000 4.031480 3.083432 3.880836 1.033442 0.000000 5.258355 6.151740 4.949249 2.466335 3.747090 6.403078 0.968633 1.533918 2.172769 2.378173 0.000000 3.920549 4.820675 4.155090 1.653812 5.596840 4.031623 4.021692 4.572157 1.020172 1.619955 3.108137 0.000000 4.158632 4.739188 3.582484 3.172531 0.964934 6.641830 2.746605 3.257385 3.757922 3.652219 3.067579 4.687864 0.000000 4.672766 5.374799 4.129680 3.007208 1.564859 6.780954 1.773309 2.304665 3.377640 3.314831 2.214036 4.377817 0.985225 0.000000 2.791998 3.429726 2.945985 1.508770 3.465598 5.187572 3.895183 4.348112 2.544318 2.951596 3.451829 3.017053 2.761828 3.028335 0.000000 1.837793 2.455944 2.132417 1.955316 3.873509 4.485767 4.538436 5.114945 2.879894 3.044603 4.096326 3.190597 3.137956 3.560546 0.981231 0.000000 2.754610 3.399123 3.113213 3.708684 6.729939 0.965046 6.132998 6.947018 3.553423 3.103192 5.463590 3.120136 5.802270 5.894084 4.317587 3.693034 0.000000 1.791790 2.419764 2.261237 3.429023 6.123469 1.560281 5.984154 6.792182 3.548611 3.145895 5.385421 3.285194 5.238224 5.474426 3.711750 2.951871 0.983570 0.000000 3.537670 4.435586 3.130533 2.999600 5.028469 3.555131 3.865911 4.792968 2.557294 1.529235 3.435504 2.917729 4.102769 3.901071 3.967142 3.760923 2.818925 2.948244 0.000000 3.095787 3.928488 2.467160 3.093940 4.370832 3.844220 3.848729 4.800237 2.961405 2.008255 3.598895 3.477598 3.484911 3.467660 3.713377 3.425045 3.146825 2.980095 0.983630 0.000000 3.179565 4.035839 2.973731 3.219854 5.684704 2.583743 4.716287 5.614603 2.826946 1.936166 4.183382 2.868043 4.743310 4.657695 4.119057 3.734512 1.892137 2.173559 0.978403 1.550130 0.000000 2.755752 3.300134 1.800505 3.681390 3.422382 4.759836 4.328805 5.198058 4.014516 3.326896 4.343795 4.647908 2.737658 3.196337 3.569003 3.165322 4.157467 3.583981 2.757516 1.786056 3.114568 0.000000 3.468425 3.840650 2.486094 4.635400 3.774819 5.330971 4.937891 5.797633 4.933060 4.189728 5.081603 5.572790 3.275522 3.770362 4.474735 4.055808 4.845523 4.292535 3.411385 2.435837 3.772068 0.964913 0.000000 3.157733 3.721076 2.308087 3.404217 2.443573 5.461395 3.673685 4.467534 3.848302 3.330452 3.810396 4.627974 1.773435 2.316718 3.160137 2.997997 4.753846 4.163879 3.140066 2.255677 3.659748 0.983598 1.564019 0.000000 4.292046 5.061631 4.772716 3.014435 7.011120 3.429357 5.584161 6.124106 2.579965 2.920033 4.663829 1.572675 6.093828 5.886871 4.069814 3.992313 2.743292 3.170876 3.776338 4.420034 3.325880 5.637538 6.530743 5.808890 0.000000 5.132046 5.916529 5.545436 3.737694 7.693997 3.782826 5.927370 6.446653 3.094589 3.350670 4.992901 2.123414 6.766833 6.459445 4.932530 4.899158 3.218885 3.843469 4.080835 4.864425 3.648281 6.266510 7.124047 6.466619 0.965967 0.000000 3.685315 4.426361 4.170024 3.172473 6.958296 2.445825 5.802529 6.458453 2.822867 2.848983 4.950752 1.973806 6.018334 5.916478 4.100037 3.800789 1.782842 2.313969 3.341450 3.934052 2.690669 5.134081 5.976299 5.455591 0.984808 1.554705 0.000000 3.116091 3.723948 2.964831 1.958239 2.485114 5.711253 3.397676 3.861784 2.891644 3.118651 3.190527 3.598827 1.807922 2.203289 0.982175 1.553467 4.842479 4.214120 3.973152 3.551178 4.314035 3.119984 3.950876 2.493979 4.827160 5.631873 4.814142 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,2.0338,.9153;-1.1882,2.871,1.362;-.3175,2.2222,.2448;.1366,-.9959,.9313;3.7431,.8233,.7318;-3.6437,1.1108,-.8096;2.7209,-1.9276,-.6803;3.3068,-2.5743,-.2663;-.1872,-1.6182,.1664;-.2281,-1.0269,-.6802;1.8288,-2.1893,-.4084;-1.163,-1.8443,.36;2.8543,.5699,.4547;2.9292,-.3218,.0426;.6049,.0082,1.9555;.0113,.7668,1.7682;-2.8605,.611,-.5485;-2.3267,1.2092,.0214;-.4667,-.0875,-1.863;.0839,.7007,-1.6554;-1.38,.1908,-1.6492;1.0216,2.0449,-.9456;1.3813,2.7556,-1.4902;1.7848,1.6199,-.4934;-2.7205,-1.8883,.5739;-3.1342,-2.5485,.0028;-2.9449,-1.0152,.1773;1.4739,.2766,1.5848; 0.9364890 0.6224535 0.5139590 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 8.11D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777971339661 -688.794794147793 -0.016822808132 -688.794857553233 -0.000063405440 -688.794869625598 -0.000012072366 -688.794875601680 -0.000005976082 -688.794875652168 -0.000000050488 -688.794875682449 -0.000000030281 -688.794875682521 -0.000000000072 -688.794875682572 -0.000000000051 -688.794875683 9 6.862947106481e+02 -2.881028724907e+03 8.721845309698e+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. PT2212.700S Tue Aug 1 13:36:43 2023 -19.17600 -19.13856 -19.13794 -19.13646 -19.13580 -19.13512 -19.13418 -19.13130 -19.13101 -1.08067 -1.03554 -1.03092 -1.02655 -1.02405 -1.02027 -1.01581 -1.00913 -1.00624 -0.57284 -0.56641 -0.55351 -0.55203 -0.54900 -0.54101 -0.53913 -0.53578 -0.53248 -0.53107 -0.44562 -0.44345 -0.42363 -0.42235 -0.41684 -0.40748 -0.39999 -0.39401 -0.38006 -0.34176 -0.34045 -0.33666 -0.33452 -0.33428 -0.33279 -0.33127 -0.33039 0.00023 0.02827 0.03771 0.05648 0.06338 0.06886 0.08477 0.09510 0.10556 0.11265 0.11585 0.13330 0.13455 0.14366 0.14443 0.15301 0.15634 0.16284 0.16661 0.16944 0.17928 0.18545 0.19184 0.19566 0.19885 0.20570 0.21419 0.21860 0.22962 0.23092 0.24118 0.24500 0.24774 0.25482 0.25879 0.26177 0.26690 0.27215 0.27757 0.28172 0.28652 0.29117 0.29609 0.30496 0.31955 0.32621 0.34242 0.36920 0.38611 0.40887 0.41436 0.42908 0.44160 0.45490 0.46255 0.47617 0.48683 0.49065 0.50021 0.50321 0.51154 0.52143 0.52528 0.53298 0.53513 0.54038 0.55105 0.56392 0.56538 0.56803 0.58566 0.59999 0.61338 0.62433 0.63655 0.64799 0.65451 0.66391 0.67584 0.68637 0.69729 0.70143 0.72019 0.72489 0.73510 0.73763 0.75199 0.76103 0.76945 0.79089 0.79898 0.81824 0.82270 0.82807 0.83938 0.85526 0.85667 0.85934 0.86646 0.87214 0.88392 0.89085 0.89787 0.90156 0.90751 0.91700 0.92429 0.93206 0.93578 0.94467 0.95297 0.96729 0.97180 0.98218 0.98973 0.99423 1.00018 1.01490 1.02154 1.02548 1.03187 1.03690 1.04848 1.05316 1.07119 1.07968 1.08686 1.09209 1.09758 1.11068 1.11467 1.12108 1.13310 1.14262 1.15118 1.15869 1.17614 1.18060 1.19215 1.20071 1.21035 1.22170 1.22767 1.24311 1.25062 1.25776 1.26916 1.27386 1.28164 1.28786 1.30429 1.30766 1.32007 1.32955 1.34074 1.35290 1.36414 1.37992 1.38409 1.39028 1.41567 1.41995 1.43179 1.44292 1.45553 1.47212 1.48635 1.49545 1.51301 1.53455 1.53645 1.55048 1.55192 1.56303 1.57723 1.59361 1.60203 1.61151 1.63447 1.64461 1.65339 1.66460 1.67878 1.68776 1.72957 1.75347 1.75921 1.78107 1.80014 1.81611 1.82909 1.85525 1.88075 1.91518 1.93758 1.96333 1.96894 1.99022 2.05868 2.07266 2.08759 2.10661 2.13020 2.17997 2.19729 2.21569 2.25131 2.30255 2.30893 2.32673 2.38450 2.39348 2.69441 2.69948 2.73391 2.74120 2.74850 2.75707 2.77195 2.77975 2.79078 2.80483 2.82218 2.83517 2.87047 2.93204 2.96710 2.98419 3.02066 3.04721 3.07294 3.12531 3.13193 3.15038 3.16963 3.18298 3.19145 3.21322 3.22616 3.24681 3.27101 3.27632 3.28025 3.30083 3.30833 3.31300 3.32533 3.35142 3.35544 3.36591 3.38248 3.39005 3.39695 3.40902 3.41864 3.42874 3.43529 3.45140 3.45560 3.45838 3.47170 3.47635 3.48479 3.49459 3.50694 3.51237 3.52412 3.53512 3.54199 3.54907 3.55477 3.56637 3.57856 3.60146 3.60422 3.62832 3.75763 3.77280 3.79448 3.84152 3.84911 3.88501 3.91325 3.93856 3.94913 4.00948 4.01558 4.02659 4.02881 4.04142 4.06066 4.07365 4.10682 4.11517 4.12090 4.13793 4.16443 4.16953 4.18980 4.20937 4.23705 4.26188 4.27423 4.27942 4.33510 4.34029 4.34762 4.36234 4.36987 4.37715 4.39565 4.40333 4.41627 4.43498 4.60783 4.61918 4.63731 4.63943 4.64493 4.65855 4.67291 4.72838 4.74474 4.81167 4.81709 4.82529 4.83819 4.85152 4.85962 4.87906 4.89128 4.91690 4.94366 5.02992 5.03365 5.07047 5.07978 5.12463 5.13201 5.14056 5.15622 5.17619 5.19493 5.19744 5.20365 5.22557 5.23146 5.24172 5.25995 5.27030 5.27440 5.28726 5.30369 5.31550 5.31693 5.32393 5.34877 5.35969 5.37278 5.37815 5.38405 5.38941 5.39424 5.40479 5.41428 5.42805 5.43516 5.43938 5.44112 5.45753 5.45900 5.46539 5.48784 5.51325 5.51809 5.53884 5.54428 5.56015 5.57436 5.57855 5.58393 5.58692 5.59585 5.60803 5.62142 5.63473 5.63887 5.66789 5.68626 5.69972 5.70530 5.73831 5.74776 5.75597 5.77101 5.78212 5.78756 5.79158 5.81955 5.82624 5.86783 5.88433 5.94820 5.97396 6.74174 6.79552 6.91974 6.94165 6.96376 6.96678 6.98311 6.98596 6.99983 7.00771 7.01782 7.02345 7.03734 7.04100 7.04771 7.08062 7.09340 7.12100 7.17640 14.35562 14.36448 14.36905 14.37257 14.38150 14.38377 14.38468 14.39690 14.40151 14.40766 14.41687 14.41791 14.42654 14.43735 14.44374 14.44712 14.44852 14.45580 14.46250 14.46599 14.47352 14.47964 14.49282 14.49956 14.51426 14.51797 14.53224 14.65793 14.66518 14.67394 14.67583 14.68008 14.68590 14.69710 14.70022 14.85038 14.92244 15.04578 15.05460 15.05922 15.06023 15.06319 15.06623 15.07257 15.07489 49.97633 49.99063 50.01152 50.02138 50.04299 50.04943 50.06051 50.08956 50.09115 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 -0.721255 0.309066 0.426808 0.627161 0.306744 0.315962 -0.665912 0.300348 -0.816316 0.587102 0.351915 0.574544 -0.732484 0.456813 -0.814037 0.394985 -0.710700 0.428396 -0.782761 0.412684 0.357843 -0.733398 0.319573 0.434735 -0.787762 0.296190 0.466483 0.397271 1.00000 0.6523 3.7597 -0.3467 3.8316 -16.8258 -26.7791 -68.8994 -2.3004 8.8057 -0.1366 20.6756 10.7224 -31.3980 -2.3004 8.8057 -0.1366 23.6275 22.6546 -2.1446 1.9249 1.6209 -6.0239 -2.6023 28.5105 -2.7593 -20.9600 -794.4045 -542.4433 -550.0569 -47.7737 170.9891 -19.5842 8.4997 -5.4858 -7.7250 -167.8090 -322.9396 -183.2807 2.6186 0.9550 5.7737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF10 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7948757 RMSD=4.244e-09 Dipole=-0.1252859,-1.4758231,-0.2805448 Quadrupole=8.8930528,5.7389506,-14.6320034,-4.5175762,15.5658881,6.5127093 PG=C01 [X(H19O9)] 0 -0.6415147034 -1.3588737066 -1.9189980248 0 -0.6698166032 -1.9837581522 -2.6543487601 0 -0.5036360646 -1.8962337089 -1.1077789508 0 0.8033304272 1.0502110873 -0.3051678215 0 3.2658493024 -1.8772406769 1.0073185731 0 -3.5825913979 0.0405435603 -1.5312639857 0 2.1057105495 0.7260667283 2.5832560074 0 2.9229493271 1.2055972506 2.7703984105 0 0.2109212136 1.5834756712 0.3596449726 0 -0.4088998163 0.8874196283 0.8061086193 0 1.5923174513 1.320051263 2.0159296961 0 -0.4205299757 2.1574927869 -0.1993931978 0 2.4382332844 -1.3990097408 0.8752396431 0 2.4137098408 -0.6828045393 1.551344264 0 1.5951183036 0.1670627108 -1.2376423152 0 0.8829278204 -0.3688723342 -1.6479741631 0 -2.7203152716 0.2886634951 -1.1759742737 0 -2.0677485493 -0.3309100539 -1.5730816901 0 -1.4396027591 -0.12842576 1.3003439315 0 -1.0140609246 -0.9993460004 1.1331893792 0 -2.095499795 -0.0362119795 0.5802275557 0 -0.0849482782 -2.4148623521 0.5648072417 0 -0.2310031757 -3.2967513581 0.9281205297 0 0.8582662979 -2.1916586543 0.7321159382 0 -1.5371512885 2.7631992051 -1.1265294828 0 -2.0836866145 3.3993517954 -0.6472576344 0 -2.0935907503 1.9569290793 -1.2272806052 0 2.0322235233 -0.4445439516 -0.6055481022