Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF113 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:-.0149,-2.1994,-.7244;-.1734,-2.8759,-1.391;-.011,-2.664,.1503;1.7541,.6737,-.406;1.4265,-1.2776,-.888;-1.3196,-.4591,1.6298;-1.8565,-.3293,-.0518;-2.7597,-.6245,-.2077;1.4295,1.5829,-.0586;1.289,1.4937,.9539;-1.2739,-1.0313,-.4216;.4878,1.7736,-.4949;2.2113,-.6813,-.9146;2.4256,-.5872,-1.8502;-.0763,-3.1924,1.7628;.8404,-3.31,2.0325;-.8587,-.6039,2.486;-1.5363,-.5057,3.1634;1.0347,1.3393,2.445;1.8264,.9567,2.8394;.3453,.6394,2.5226;-.8682,2.0674,-3.7301;-1.7368,2.4262,-3.938;-.2596,2.7676,-3.9868;-.8256,1.9986,-1.0095;-1.3128,1.1896,-.7385;-.8262,2.002,-1.9943;-.3425,-2.3396,2.1589; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228858/Gau-3021.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228858/" 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/ CONF113 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 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 28 20 21 23 24 27 26 27 0.9629 0.9904 1.7187 1.7439 1.6981 1.026 1.5178 0.986 1.77 0.983 0.963 0.9844 1.7534 1.0261 1.0553 1.5205 1.4284 0.9644 0.9627 0.9773 0.9631 1.7311 1.8402 0.9637 0.9854 0.9625 0.9625 1.7376 0.9824 0.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 28 21 28 28 20 21 21 24 27 27 26 27 27 106.4129 116.6755 118.1605 109.4115 99.422 105.2303 114.5716 97.1863 109.9702 106.0019 119.5422 106.6876 107.4795 107.6085 107.544 106.9189 107.7523 105.1906 105.512 97.1117 104.6193 105.5299 103.8083 96.6431 113.6553 114.7416 119.0811 107.7154 105.4467 105.1005 103.9948 104.5702 106.1697 103.1147 111.187 106.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 7 9 1 9 17 7 22 15 1 9 1 7 9 1 9 17 7 22 15 3 4 5 6 10 11 12 21 26 27 28 3 4 5 6 10 11 12 21 26 27 28 15 13 13 17 19 7 25 19 25 25 17 15 13 13 17 19 7 25 19 25 25 17 6 6 12 3 1 4 1 4 4 1 5 6 6 12 3 1 4 1 4 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0831 174.8623 170.1685 178.555 172.0092 178.6623 174.4216 168.1353 182.1731 168.163 182.2452 179.6949 176.6499 174.1982 181.3677 191.8637 176.5814 178.531 184.9592 181.0036 173.0566 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 8 11 11 11 26 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 3 3 3 16 16 16 6 6 18 18 28 28 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 28 18 21 28 18 21 28 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 142.7821 26.5471 -106.6942 28.6398 -87.5952 139.1635 -82.932 160.833 27.5917 145.0312 31.1346 -93.1004 153.003 11.8845 -102.0121 100.222 -153.4479 -29.6633 76.6668 -137.087 -30.7569 -32.3438 -154.3007 85.5015 -142.3945 95.6487 -24.5492 108.4987 -13.4581 -133.6559 46.5532 161.4585 -177.1515 -62.2462 -55.6868 59.2185 72.6726 -174.7879 -42.5911 69.9484 51.3659 -60.3546 166.4062 54.6857 54.3574 -58.9875 -60.2868 -173.6317 31.276 140.3489 -75.842 136.994 -113.933 29.8761 -29.5049 -142.1844 -143.339 103.9815 74.9891 -37.6904 -167.002 80.7025 -57.757 -170.0525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 605.9713392783 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= 1.68D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 61 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00061 0.00099 0.00139 0.00209 0.00302 0.00336 0.00480 0.00488 0.00607 0.00810 0.00986 0.01030 0.01254 0.01342 0.01454 0.01572 0.01803 0.02146 0.02250 0.02307 0.02776 0.02984 0.03149 0.03574 0.03741 0.03819 0.03980 0.04170 0.04536 0.04634 0.04646 0.04745 0.05147 0.05266 0.05344 0.05573 0.05706 0.05878 0.06344 0.06451 0.06766 0.06901 0.06994 0.07298 0.07569 0.07658 0.07965 0.08097 0.08628 0.08736 0.09557 0.09712 0.10467 0.10626 0.11108 0.11588 0.14408 0.14963 0.36732 0.39474 0.42703 0.44881 0.47565 0.48459 0.48700 0.49752 0.50578 0.50859 0.53987 0.54483 0.54683 0.54806 0.54843 0.54924 0.55465 0.56209 0.56729 -7.59372907e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.82449 1.86765 3.30680 3.36632 3.31379 1.92988 2.93745 1.86486 3.36943 1.85916 1.82411 1.86065 3.34436 1.92686 1.97050 2.95456 2.79758 1.82542 1.82525 1.85219 1.82339 3.30699 3.43482 1.82603 1.86191 1.82569 1.82580 3.35249 1.85871 1.85905 1.85759 2.03162 2.05402 1.83910 1.77265 1.87806 2.04709 1.73972 1.76722 1.85845 2.10243 1.91474 1.87933 1.87078 1.88006 1.83561 1.92824 1.84680 1.88675 1.72121 1.83024 1.86671 1.95807 1.79415 2.14302 2.21062 1.44666 1.91085 1.84266 1.83431 1.82704 1.93400 1.92328 1.81431 1.90917 1.85833 2.97375 3.09147 3.01958 2.91750 3.12873 2.96810 3.10696 3.03451 2.99119 3.13809 2.92773 3.23119 3.14334 3.02510 3.01934 3.17101 3.32604 3.10804 3.18698 3.27532 3.09260 3.08059 2.23033 0.10952 -2.26565 0.21571 -1.90511 2.00291 -1.67721 2.48516 0.10999 2.89362 0.86087 -1.33240 2.91804 0.52213 -1.51062 2.04202 -2.36729 -0.16912 1.70475 -2.08458 -0.21071 -0.52435 -2.97242 1.84281 -2.49522 1.33990 -0.12806 1.84749 -0.60058 -2.06853 1.04424 3.04262 -2.95327 -0.95488 -0.75316 1.24522 1.10143 3.08148 -0.90162 1.07844 0.54078 -1.42375 2.54598 0.58145 0.94003 -1.03648 -1.06444 -3.04094 0.25089 2.37144 -1.69308 2.15358 -2.00906 0.20961 -0.09626 -2.08571 -2.36715 1.92658 1.65907 -0.33038 -2.84976 1.48701 -0.83637 -2.78279 -0.00001 0.00002 -0.00004 -0.00013 0.00003 0.00003 0.00008 0.00004 0.00001 0.00001 0.00003 -0.00007 -0.00006 0.00001 -0.00008 -0.00008 -0.00002 -0.00001 -0.00023 -0.00003 -0.00006 0.00028 0.00011 -0.00008 0.00020 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00004 0.00003 0.00002 0.00004 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00004 0.00002 0.00007 -0.00001 -0.00002 0.00003 -0.00008 0.00000 0.00003 -0.00009 -0.00003 0.00002 -0.00010 0.00016 -0.00006 0.00004 0.00012 -0.00004 0.00006 -0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00005 -0.00003 0.00001 -0.00004 0.00006 -0.00002 -0.00007 0.00003 -0.00004 0.00001 -0.00006 -0.00006 0.00011 0.00003 0.00003 -0.00001 0.00008 -0.00003 -0.00008 0.00011 0.00004 -0.00002 -0.00000 -0.00000 0.00003 0.00004 0.00004 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00014 0.00005 0.00006 -0.00009 0.00001 0.00003 -0.00013 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 0.00001 0.00015 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00005 0.00001 0.00012 0.00006 0.00001 0.00012 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 -0.00003 0.00027 0.00043 0.00023 0.00004 -0.00026 -0.00003 0.00034 -0.00003 0.00000 -0.00006 0.00007 0.00002 0.00002 -0.00005 0.00007 0.00001 -0.00003 -0.00002 0.00000 0.00079 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00012 -0.00001 0.00000 0.00005 -0.00004 0.00012 0.00019 0.00006 -0.00033 0.00028 0.00005 -0.00012 -0.00008 -0.00007 -0.00003 -0.00002 -0.00007 0.00010 0.00018 -0.00006 0.00009 -0.00016 0.00005 0.00005 -0.00023 0.00042 0.00024 -0.00009 0.00044 -0.00070 0.00032 -0.00021 0.00012 0.00001 -0.00007 0.00012 0.00024 -0.00029 -0.00004 0.00010 0.00028 -0.00019 -0.00007 -0.00007 0.00029 0.00001 -0.00016 -0.00046 0.00029 -0.00002 0.00030 0.00028 -0.00082 -0.00002 0.00015 0.00021 0.00062 -0.00028 0.00021 0.00031 -0.00022 -0.00003 -0.00025 -0.00016 -0.00010 -0.00033 -0.00023 -0.00026 -0.00048 -0.00039 0.00017 0.00002 0.00025 0.00009 0.00018 0.00002 -0.00003 -0.00000 -0.00007 -0.00004 0.00025 0.00028 -0.00047 -0.00054 0.00012 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1.82522 1.85217 1.82339 3.30777 3.43484 1.82605 1.86185 1.82570 1.82580 3.35261 1.85870 1.85905 1.85765 2.03158 2.05414 1.83929 1.77271 1.87773 2.04737 1.73977 1.76710 1.85837 2.10236 1.91470 1.87931 1.87070 1.88015 1.83579 1.92818 1.84689 1.88659 1.72126 1.83028 1.86649 1.95848 1.79439 2.14293 2.21106 1.44595 1.91117 1.84245 1.83443 1.82705 1.93393 1.92340 1.81456 1.90888 1.85828 2.97385 3.09175 3.01939 2.91743 3.12865 2.96839 3.10697 3.03436 2.99072 3.13838 2.92771 3.23149 3.14362 3.02428 3.01932 3.17116 3.32624 3.10866 3.18670 3.27553 3.09291 3.08037 2.23030 0.10926 -2.26581 0.21560 -1.90543 2.00268 -1.67747 2.48468 0.10960 2.89380 0.86089 -1.33215 2.91813 0.52230 -1.51060 2.04199 -2.36729 -0.16919 1.70472 -2.08434 -0.21043 -0.52483 -2.97296 1.84293 -2.49572 1.33933 -0.12796 1.84704 -0.60110 -2.06839 1.04401 3.04206 -2.95325 -0.95521 -0.75333 1.24472 1.10222 3.08253 -0.90098 1.07933 0.54094 -1.42375 2.54605 0.58136 0.93991 -1.03649 -1.06462 -3.04102 0.25053 2.37123 -1.69378 2.15306 -2.00943 0.20875 -0.09593 -2.08570 -2.36675 1.92666 1.65942 -0.33035 -2.85026 1.48626 -0.83689 -2.78355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000061 0.001597 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.751945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 28 20 21 23 24 27 26 27 0.9655 0.9883 1.7499 1.7814 1.7536 1.0212 1.5544 0.9868 1.783 0.9838 0.9653 0.9846 1.7698 1.0197 1.0427 1.5635 1.4804 0.966 0.9659 0.9801 0.9649 1.75 1.8176 0.9663 0.9853 0.9661 0.9662 1.7741 0.9836 0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 28 21 28 28 20 21 21 24 27 27 26 27 27 106.4322 116.4035 117.6869 105.3726 101.5654 107.6051 117.2897 99.6786 101.2543 106.4811 120.4603 109.7062 107.6777 107.1876 107.7194 105.1728 110.4798 105.814 108.1027 98.6182 104.8648 106.9548 112.189 102.7972 122.786 126.6591 82.8873 109.4836 105.5768 105.098 104.6815 110.81 110.196 103.9525 109.3871 106.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 7 9 1 9 17 7 22 15 1 9 1 7 9 1 9 17 7 22 3 4 5 6 10 11 12 21 26 27 28 3 4 5 6 10 11 12 21 26 27 15 13 13 17 19 7 25 19 25 25 17 15 13 13 17 19 7 25 19 25 25 6 6 12 3 1 4 1 4 4 1 5 6 6 12 3 1 4 1 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3833 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 177.128 173.0093 167.1602 179.2628 170.0598 178.0157 173.8647 171.3824 179.7991 167.7464 185.1338 180.1001 173.3257 172.9957 181.6857 190.568 178.0777 182.6006 187.6618 177.1929 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 8 11 11 11 26 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 3 3 3 16 16 16 6 6 18 18 28 28 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 28 18 21 28 18 21 28 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 127.7886 6.2748 -129.8123 12.3592 -109.1547 114.7582 -96.097 142.3892 6.3021 165.7922 49.3243 -76.3409 167.1912 29.9156 -86.5523 116.9992 -135.6357 -9.6899 97.6752 -119.4379 -12.0728 -30.0433 -170.3073 105.5852 -142.9657 76.7703 -7.3372 105.8533 -34.4107 -118.5182 59.8306 174.3296 -169.2098 -54.7108 -43.1531 71.3459 63.1072 176.5559 -51.6588 61.7899 30.9842 -81.5749 145.8737 33.3145 53.8595 -59.3859 -60.9878 -174.2331 14.3752 135.8735 -97.0061 123.391 -115.1107 12.0097 -5.5153 -119.5026 -135.6278 110.3849 95.0579 -18.9294 -163.2792 85.1992 -47.9207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0247642285 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:-.0149,-2.1994,-.7244;-.1734,-2.8759,-1.391;-.011,-2.664,.1503;1.7541,.6737,-.406;1.4265,-1.2776,-.888;-1.3196,-.4591,1.6298;-1.8565,-.3293,-.0518;-2.7597,-.6245,-.2077;1.4295,1.5829,-.0586;1.289,1.4937,.9539;-1.2739,-1.0313,-.4216;.4878,1.7736,-.4949;2.2113,-.6813,-.9146;2.4256,-.5872,-1.8502;-.0763,-3.1924,1.7628;.8404,-3.31,2.0325;-.8587,-.6039,2.486;-1.5363,-.5057,3.1634;1.0347,1.3393,2.445;1.8264,.9567,2.8394;.3453,.6394,2.5226;-.8682,2.0674,-3.7301;-1.7368,2.4262,-3.938;-.2596,2.7676,-3.9868;-.8256,1.9986,-1.0095;-1.3128,1.1896,-.7385;-.8262,2.002,-1.9943;-.3425,-2.3396,2.1589; 0.000000 0.962897 0.000000 0.990389 1.564276 0.000000 3.389006 4.157529 3.816380 0.000000 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3.596786 2.164480 4.759313 3.606109 3.599403 4.527941 5.019077 5.353564 4.943731 3.960484 5.688189 4.180359 5.000203 0.962724 0.000000 3.682951 4.545638 3.227700 4.101507 4.130360 0.983049 2.740652 3.296958 4.061147 3.370399 2.967988 4.043646 4.582067 5.439581 2.799248 3.227367 0.000000 4.505329 5.312053 4.007920 4.995789 5.078156 1.549515 3.235895 3.588166 4.851748 4.106263 3.632783 4.761837 5.541271 6.390518 3.363301 3.846005 0.963129 0.000000 4.865033 5.825960 4.731248 3.014702 4.255603 3.072627 4.168538 5.028961 2.546219 1.520458 4.377924 3.021709 4.093174 4.908560 4.715474 4.671594 2.713386 3.244980 0.000000 5.104048 6.048451 4.869891 3.258457 4.364078 3.655735 4.855505 5.728603 2.991334 2.032793 4.919095 3.684670 4.113832 4.973353 4.689765 4.452843 3.125692 3.681171 0.963703 0.000000 4.327954 5.286064 4.082498 3.249937 4.059031 2.185305 3.523292 4.323536 2.954336 2.020131 3.752477 3.226735 4.128011 4.995263 3.929102 4.010395 1.731134 2.293992 0.985410 1.547432 0.000000 5.288505 5.512735 6.178852 4.457435 4.952941 5.942688 4.500101 4.819956 4.358196 5.188672 4.551146 3.520136 4.996562 4.629225 7.646236 8.064982 6.765765 7.388338 6.502517 7.186969 6.527453 0.000000 5.889662 6.086292 6.752912 5.266165 5.746815 6.284811 4.765430 4.926289 5.077969 5.827092 4.953117 4.150790 5.863826 5.546553 8.174635 8.671366 7.156768 7.685403 7.043040 7.796668 7.018988 0.962485 0.000000 5.947628 6.212433 6.832200 4.611031 5.367341 6.563590 5.255918 5.660258 4.436988 5.332073 5.307626 3.706693 5.238170 4.798930 8.283289 8.624346 7.322711 7.966741 6.714352 7.363896 6.875055 0.962546 1.516891 0.000000 4.285025 4.932663 4.873168 2.962138 3.977363 3.640025 2.720073 3.356241 2.482391 2.929331 3.118756 1.428365 4.051345 4.238244 5.932389 6.341162 4.357979 4.918255 3.978504 4.788749 3.961516 2.721834 3.096648 3.126647 0.000000 3.629084 4.272283 4.163500 3.127684 3.689548 2.885651 1.753359 2.380456 2.852515 3.118575 2.243756 1.908454 3.993819 4.285791 5.194961 5.706259 3.717510 4.260118 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3.89223 3.90987 3.91613 3.92125 3.92669 3.94092 3.94922 3.96959 4.95456 4.97693 4.98810 4.99495 5.00686 5.05084 5.06845 5.09187 5.15285 5.35677 5.37127 5.38701 5.38907 5.44493 5.45829 5.47450 5.48593 5.59675 5.64461 5.65519 5.65983 5.66257 5.67381 5.69399 5.72325 5.77786 5.83757 49.84686 49.86473 49.88588 49.89746 49.90829 49.91851 49.93094 49.94410 49.96381 1-A. 1.1489 -4.0902 -0.9987 4.3643 -18.1480 -52.1937 -41.5499 -11.4113 -1.3356 2.0259 19.1492 -14.8965 -4.2527 -11.4113 -1.3356 2.0259 152.0705 -49.4366 -31.7398 -20.9466 21.6186 -8.2703 -3.5104 -19.1461 14.0357 13.0605 -770.1155 -758.3943 -491.8121 -148.4311 -163.0166 -22.9616 17.4840 66.3754 1.2659 -468.8505 -257.5645 -182.6752 7.9334 -35.2336 -59.1472 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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3.243119 3.742110 3.007895 3.678750 3.587437 2.031334 4.187722 4.110595 6.272145 6.423166 5.001720 5.588838 4.919446 5.618381 4.812830 1.774060 2.301846 2.294399 0.983766 1.576082 0.000000 2.981862 3.631964 2.133264 4.263371 3.830942 2.250303 3.431469 4.055042 4.404786 3.725446 3.121590 4.549037 4.439061 5.297117 0.980135 1.542503 1.817626 2.515756 3.050186 2.863948 2.361883 7.333483 7.952815 7.843434 5.062911 4.449831 5.826521 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:-.8525,-1.8551,-1.1921;-.9604,-2.5899,-1.8091;-1.7631,-1.5741,-.9301;.6402,-.7993,1.63;-.0278,-2.214,.3089;-1.2882,1.4453,-1.2418;.1003,.5995,-1.9738;.2286,.7005,-2.9252;.7823,.1833,1.8692;-.1352,.6251,1.9216;-.1781,-.3335,-1.8271;1.3007,.6213,1.0776;.3805,-2.2719,1.2054;1.2162,-2.7411,1.0843;-3.2302,-.7953,-.3679;-3.2955,-.9313,.5861;-2.062,1.7085,-.6942;-2.4152,2.5202,-1.0779;-1.5336,1.3233,1.9575;-2.2042,.6874,2.2399;-1.752,1.5266,1.0185;4.3816,-.0456,-.4561;4.9776,.4682,-1.0166;4.8424,-.1173,.3901;1.9752,1.2471,-.0822;1.3959,1.0204,-.8441;2.8351,.7969,-.2419;-2.9495,.1381,-.4703; 0.8918307 0.4847752 0.4770476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-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= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. 1 4.52012757e-01 -1.60921640e+00 -3.92929984e-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 0.000123686 0.001421481 0.000031335 -0.000420106 -0.001599976 -0.002086961 -0.000032972 -0.000613225 0.000077179 -0.000748460 0.002223782 0.000732823 -0.001614944 -0.001279509 0.000221976 -0.001113955 0.000261618 -0.001959438 0.000573721 0.001810927 0.000513301 -0.002644667 -0.000300214 -0.000288870 0.000357270 0.000180963 0.000128795 0.000498372 0.000394131 -0.002555221 0.000957739 -0.001360923 -0.000527519 0.002419999 -0.000056830 0.001400295 0.001983076 -0.000704329 -0.000194265 0.001218275 -0.000091767 -0.001714203 -0.000913467 -0.001648875 -0.000555208 0.002779751 -0.001377223 0.001288498 0.001578223 -0.001036502 -0.000174828 -0.001505120 0.000243129 0.002486024 0.000062649 0.001575964 0.001153297 0.002207818 -0.000336527 0.001652148 -0.001817207 -0.001519976 0.000456012 0.000819766 -0.002735766 0.000963450 -0.004180353 0.000684413 -0.001244274 0.003451489 0.002253091 -0.001290501 -0.001844076 0.001524005 -0.000206319 -0.000780690 -0.001438726 0.000753308 -0.000191498 0.000445136 -0.000506008 -0.001224318 0.003081727 0.001445174 0.004180353 0.001452967 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768863400094 -688.768894631714 -0.000031231621 -688.768894642691 -0.000000010976 -688.768895006014 -0.000000363323 -688.768895013283 -0.000000007269 -688.768895013876 -0.000000000593 -688.768895014013 -0.000000000137 -688.768895014 7 6.863539041292e+02 -2.828760103648e+03 8.462744417319e+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) PT53976.400S Tue Aug 1 13:52:14 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 -0.759133 0.342210 0.438831 0.506191 0.434832 0.398089 -0.690839 0.346651 -0.717285 0.501003 0.385432 0.506099 -0.726066 0.324646 -0.693513 0.313928 -0.727410 0.339848 -0.730874 0.322196 0.438971 -0.641209 0.326982 0.326299 -0.818457 0.402261 0.461381 0.388934 1.00000 -19.17115 -19.14116 -19.13722 -19.13700 -19.13691 -19.13668 -19.13632 -19.12981 -19.12737 -1.07625 -1.03688 -1.03124 -1.03095 -1.02466 -1.01889 -1.01705 -1.00951 -1.00649 -0.57188 -0.56881 -0.55772 -0.54834 -0.54481 -0.54301 -0.54139 -0.53921 -0.53759 -0.53174 -0.44754 -0.44156 -0.42850 -0.42115 -0.40896 -0.40278 -0.39579 -0.39209 -0.38157 -0.34078 -0.33964 -0.33767 -0.33682 -0.33497 -0.33142 -0.33055 -0.32895 -0.00223 0.02494 0.04229 0.04307 0.06049 0.07260 0.08664 0.09635 0.10321 0.10599 0.11956 0.12577 0.13221 0.13708 0.13976 0.14138 0.15026 0.15637 0.15854 0.16789 0.17505 0.18489 0.18829 0.19593 0.20560 0.20672 0.21731 0.21898 0.22122 0.22697 0.23045 0.24013 0.24922 0.25039 0.25883 0.26213 0.26631 0.27083 0.27596 0.28250 0.28602 0.28840 0.30473 0.30765 0.30874 0.32184 0.33059 0.34831 0.35300 0.40231 0.41750 0.42700 0.44578 0.46602 0.47098 0.48800 0.50144 0.51091 0.52085 0.52925 0.54223 0.54854 0.55847 0.56854 0.57971 0.58763 0.59823 0.61469 0.62283 0.63064 0.63358 0.65629 0.66519 0.67576 0.92252 0.93343 0.94617 0.94711 0.95736 0.96098 0.97181 0.98221 0.99703 1.00630 1.00825 1.02217 1.03036 1.03515 1.04749 1.05159 1.06101 1.06681 1.07226 1.07693 1.08875 1.09917 1.10078 1.10948 1.12904 1.14598 1.15833 1.19027 1.21023 1.24129 1.25605 1.26357 1.27862 1.28471 1.28781 1.29459 1.30804 1.32064 1.33545 1.33949 1.35094 1.37348 1.37912 1.39304 1.40018 1.42128 1.42691 1.44087 1.45889 1.49403 1.51135 1.53251 1.53804 1.56375 1.58476 1.58785 1.59519 1.60231 1.62105 1.64519 1.64819 1.66240 1.68199 1.69313 1.70680 1.72740 1.75096 1.75804 1.77259 1.81237 1.83102 1.86402 1.88516 1.97021 2.00695 2.01609 2.03346 2.03855 2.04879 2.06001 2.08640 2.18238 2.20674 2.23173 2.25793 2.30368 2.32086 2.33133 2.36342 2.38335 2.39568 2.42262 2.43631 2.53932 2.56154 2.56415 2.57956 2.59677 2.60534 2.62156 2.64306 2.68857 2.69516 2.72363 2.72742 2.76369 2.77549 2.79621 2.80891 2.83571 2.86063 2.87090 3.06981 3.07917 3.08954 3.10004 3.10440 3.11067 3.12048 3.12276 3.13655 3.13844 3.15418 3.15906 3.17180 3.18333 3.19946 3.20694 3.27754 3.28505 3.29207 3.29430 3.30284 3.31010 3.31239 3.31605 3.32963 3.34996 3.51937 3.66250 3.67209 3.68083 3.69438 3.71815 3.72140 3.73950 3.75761 3.85636 3.87069 3.88063 3.89939 3.91122 3.91328 3.91917 3.93194 3.93647 3.94859 4.95732 4.96627 4.98630 4.99022 5.00718 5.01144 5.04514 5.06879 5.14518 5.36233 5.37131 5.37739 5.38858 5.42707 5.45346 5.46535 5.48293 5.59289 5.62453 5.64257 5.64931 5.66123 5.67267 5.68452 5.72388 5.73444 5.77544 49.84175 49.85836 49.88923 49.90170 49.90735 49.92286 49.92864 49.93494 49.95825 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 -0.738135 0.345713 0.425615 0.493139 0.412591 0.394555 -0.691501 0.352673 -0.681610 0.510052 0.372517 0.501599 -0.712383 0.324678 -0.669151 0.301160 -0.748061 0.358679 -0.701543 0.312799 0.409452 -0.649418 0.330703 0.326591 -0.809390 0.404996 0.444890 0.378790 1.00000 9.30429133e-01 -7.26615604e-01 -1.62529264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3649 -1.8469 -4.1311 5.1058 -19.1777 -49.2203 -44.7017 -4.9742 -3.5618 -5.8554 18.5222 -11.5205 -7.0018 -4.9742 -3.5618 -5.8554 188.1554 -25.1816 -57.7759 -14.0654 32.9516 23.2089 -4.2089 -4.4247 -37.7696 -1.9247 -793.9037 -579.4075 -550.7450 47.6475 -111.6573 -80.8809 2.2581 -30.3661 -26.6855 -364.2666 -321.9996 -206.8569 -91.0634 63.3602 15.7228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.768895 4.07E-9 7.352E-5 -2.0221063,-6.9569241,8.9790304,-1.2797917,1.4928115,-10.6895971 C01 [X(H19O9)] -1.1111565 -0.6764489 -1.5306839 -0.000024015 0.000079696 -0.000055617 0.000004937 -0.000005017 0.000019780 -0.000025233 0.000050881 -0.000006398 0.000017207 0.000039084 0.000049456 -0.000020134 -0.000066147 0.000071662 0.000033101 -0.000004681 -0.000013536 0.000045807 0.000106115 -0.000054416 0.000010172 -0.000105916 -0.000038134 -0.000087465 -0.000026743 -0.000108041 0.000056324 -0.000036200 0.000094158 0.000081057 -0.000022357 0.000023933 0.000043854 0.000070743 0.000134805 -0.000017562 0.000004276 -0.000077470 -0.000013403 -0.000005315 0.000013110 0.000166997 0.000060806 0.000030984 -0.000219732 -0.000134154 0.000066577 -0.000169796 0.000034513 0.000067842 0.000037357 -0.000072423 -0.000025320 0.000005660 -0.000116962 -0.000072131 0.000115857 0.000201487 -0.000062680 0.000002284 0.000158271 -0.000009310 -0.000037151 -0.000031572 0.000014585 0.000036271 -0.000049102 -0.000036059 -0.000035954 0.000060649 0.000000438 0.000034655 -0.000072739 -0.000084387 -0.000042839 0.000031612 0.000060132 0.000051365 0.000038174 0.000025557 -0.000049621 -0.000186979 -0.000029519 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:.0233,-2.3045,-.6131;-.1186,-3.1374,-1.0804;.1947,-2.5395,.3314;1.7478,.5817,-.55;1.4066,-1.3571,-1.1139;-1.6582,-.4136,1.5507;-1.991,-.4836,-.1996;-2.8683,-.7804,-.4718;1.4371,1.4235,-.0624;1.3481,1.1933,.9269;-1.3622,-1.1953,-.4594;.4856,1.6541,-.4214;2.1615,-.7383,-1.2591;2.2139,-.6065,-2.2146;.4244,-2.6389,2.067;1.3154,-2.3263,2.2703;-1.2473,-.4471,2.4439;-1.9538,-.2999,3.0844;1.1623,.8386,2.4382;1.7946,.1519,2.6882;.278,.4088,2.5023;-.792,2.3372,-3.6136;-1.5923,2.7706,-3.9378;-.0783,2.9548,-3.8203;-.8917,1.931,-.8884;-1.3694,1.0855,-.7324;-.8843,2.0718,-1.862;-.167,-1.9048,2.3357; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF113 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:.0233,-2.3045,-.6131;-.1186,-3.1374,-1.0804;.1947,-2.5395,.3314;1.7478,.5817,-.55;1.4066,-1.3571,-1.1139;-1.6582,-.4136,1.5507;-1.991,-.4836,-.1996;-2.8683,-.7804,-.4718;1.4371,1.4235,-.0624;1.3481,1.1933,.9269;-1.3622,-1.1953,-.4594;.4856,1.6541,-.4214;2.1615,-.7383,-1.2591;2.2139,-.6065,-2.2146;.4244,-2.6389,2.067;1.3154,-2.3263,2.2703;-1.2473,-.4471,2.4439;-1.9538,-.2999,3.0844;1.1623,.8386,2.4382;1.7946,.1519,2.6882;.278,.4088,2.5023;-.792,2.3372,-3.6136;-1.5923,2.7706,-3.9377;-.0783,2.9548,-3.8203;-.8917,1.931,-.8884;-1.3694,1.0855,-.7324;-.8843,2.0718,-1.862;-.167,-1.9048,2.3357; Optimization basicity/ CONF113 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/CONF113/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 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 28 20 21 23 24 27 26 27 0.9655 0.9883 1.7499 1.7814 1.7536 1.0212 1.5544 0.9868 1.783 0.9838 0.9653 0.9846 1.7698 1.0197 1.0427 1.5635 1.4804 0.966 0.9659 0.9801 0.9649 1.75 1.8176 0.9663 0.9853 0.9661 0.9662 1.7741 0.9836 0.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 28 21 28 28 20 21 21 24 27 27 26 27 27 106.4322 116.4035 117.6869 105.3726 101.5654 107.6051 117.2897 99.6786 101.2543 106.4811 120.4603 109.7062 107.6777 107.1876 107.7194 105.1728 110.4798 105.814 108.1027 98.6182 104.8648 106.9548 112.189 102.7972 122.786 126.6591 82.8873 109.4836 105.5768 105.098 104.6815 110.81 110.196 103.9525 109.3871 106.4742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 7 9 1 9 17 7 22 15 1 9 1 7 9 1 9 17 7 22 15 3 4 5 6 10 11 12 21 26 27 28 3 4 5 6 10 11 12 21 26 27 28 15 13 13 17 19 7 25 19 25 25 17 15 13 13 17 19 7 25 19 25 25 17 6 6 12 3 1 4 1 4 4 1 5 6 6 12 3 1 4 1 4 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.128 173.0093 167.1602 179.2628 170.0598 178.0157 173.8647 171.3824 179.7991 167.7464 185.1338 180.1001 173.3257 172.9957 181.6857 190.568 178.0777 182.6006 187.6618 177.1929 176.5049 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 8 11 11 11 26 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 3 3 3 16 16 16 6 6 18 18 28 28 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 28 18 21 28 18 21 28 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 127.7886 6.2748 -129.8123 12.3592 -109.1547 114.7582 -96.097 142.3892 6.3021 165.7922 49.3243 -76.3409 167.1912 29.9156 -86.5523 116.9992 -135.6357 -9.6899 97.6752 -119.4379 -12.0728 -30.0433 -170.3073 105.5852 -142.9657 76.7703 -7.3372 105.8533 -34.4107 -118.5182 59.8306 174.3296 -169.2098 -54.7108 -43.1531 71.3459 63.1072 176.5559 -51.6588 61.7899 30.9842 -81.5749 145.8737 33.3145 53.8595 -59.3859 -60.9878 -174.2331 14.3752 135.8735 -97.0061 123.391 -115.1107 12.0097 -5.5153 -119.5026 -135.6278 110.3849 95.0579 -18.9294 -163.2792 85.1992 -47.9207 -159.4423 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00153 0.00016 0.00063 0.00068 0.00088 0.00096 0.00178 0.00194 0.00271 0.00279 0.00339 0.00411 0.00452 0.00494 0.00553 0.00601 0.00642 0.00682 0.00720 0.00758 0.00812 0.00851 0.00932 0.00991 0.01040 0.01158 0.01175 0.01224 0.01267 0.01298 0.01340 0.01415 0.01468 0.01531 0.01547 0.01622 0.01647 0.01784 0.01801 0.01870 0.02005 0.02067 0.02191 0.02289 0.02623 0.02951 0.03117 0.03212 0.03594 0.03825 0.03996 0.04432 0.05116 0.05702 0.05993 0.06128 0.06537 0.06686 0.08272 0.29377 0.34485 0.34972 0.41144 0.42228 0.43080 0.43648 0.44712 0.45616 0.46242 0.46305 0.52264 0.52326 0.52450 0.52457 0.52595 0.52612 0.52669 0.52758 Angle between NR and scaled steps= 7.29 degrees. Angle between quadratic step and forces= 74.40 degrees. 1 2 3 4 0.04411734 0.00245462 0.00000827 0.00000000 0.00221757 0.00006152 0.00006114 0.00006114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.82449 1.86765 3.30680 3.36632 3.31379 1.92988 2.93745 1.86486 3.36943 1.85916 1.82411 1.86065 3.34436 1.92686 1.97050 2.95456 2.79758 1.82542 1.82525 1.85219 1.82339 3.30699 3.43482 1.82603 1.86191 1.82569 1.82580 3.35249 1.85871 1.85905 1.85759 2.03162 2.05402 1.83910 1.77265 1.87806 2.04709 1.73972 1.76722 1.85845 2.10243 1.91474 1.87933 1.87078 1.88006 1.83561 1.92824 1.84680 1.88675 1.72121 1.83024 1.86671 1.95807 1.79415 2.14302 2.21062 1.44666 1.91085 1.84266 1.83431 1.82704 1.93400 1.92328 1.81431 1.90917 1.85833 2.97375 3.09147 3.01958 2.91750 3.12873 2.96810 3.10696 3.03451 2.99119 3.13809 2.92773 3.23119 3.14334 3.02510 3.01934 3.17101 3.32604 3.10804 3.18698 3.27532 3.09260 3.08059 2.23033 0.10952 -2.26565 0.21571 -1.90511 2.00291 -1.67721 2.48516 0.10999 2.89362 0.86087 -1.33240 2.91804 0.52213 -1.51062 2.04202 -2.36729 -0.16912 1.70475 -2.08458 -0.21071 -0.52435 -2.97242 1.84281 -2.49522 1.33990 -0.12806 1.84749 -0.60058 -2.06853 1.04424 3.04262 -2.95327 -0.95488 -0.75316 1.24522 1.10143 3.08148 -0.90162 1.07844 0.54078 -1.42375 2.54598 0.58145 0.94003 -1.03648 -1.06444 -3.04094 0.25089 2.37144 -1.69308 2.15358 -2.00906 0.20961 -0.09626 -2.08571 -2.36715 1.92658 1.65907 -0.33038 -2.84976 1.48701 -0.83637 -2.78279 -0.00001 0.00002 -0.00004 -0.00013 0.00003 0.00003 0.00008 0.00004 0.00001 0.00001 0.00003 -0.00007 -0.00006 0.00001 -0.00008 -0.00008 -0.00002 -0.00001 -0.00023 -0.00003 -0.00006 0.00028 0.00011 -0.00008 0.00020 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00004 0.00003 0.00002 0.00004 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00004 0.00002 0.00007 -0.00001 -0.00002 0.00003 -0.00008 0.00000 0.00003 -0.00009 -0.00003 0.00002 -0.00010 0.00016 -0.00006 0.00004 0.00012 -0.00004 0.00006 -0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00005 -0.00003 0.00001 -0.00004 0.00006 -0.00002 -0.00007 0.00003 -0.00004 0.00001 -0.00006 -0.00006 0.00011 0.00003 0.00003 -0.00001 0.00008 -0.00003 -0.00008 0.00011 0.00004 -0.00002 -0.00000 -0.00000 0.00003 0.00004 0.00004 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00014 0.00005 0.00006 -0.00009 0.00001 0.00003 -0.00013 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 0.00001 0.00015 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00005 0.00001 0.00012 0.00006 0.00001 0.00012 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00021 -0.00698 -0.01011 -0.00159 0.00012 0.00067 0.00049 0.00308 -0.00015 0.00012 0.00067 -0.00059 0.00092 -0.00129 -0.00505 0.00538 0.00005 -0.00035 0.00016 -0.00014 0.01004 -0.00099 -0.00000 -0.00055 -0.00008 -0.00021 -0.00433 0.00013 0.00022 -0.00045 -0.00486 -0.00171 0.01850 0.00213 -0.00918 -0.00466 -0.00775 0.01409 -0.00184 0.00108 -0.00278 -0.00134 -0.00204 0.00133 -0.00301 -0.00437 -0.00102 0.00580 -0.00572 -0.00107 0.00026 -0.01114 0.00069 0.01238 -0.01622 0.01235 -0.00354 0.00733 0.00192 0.00085 0.03058 -0.00262 -0.00631 -0.01524 -0.00243 0.00025 -0.00169 0.00105 -0.00248 -0.00097 0.01285 -0.00586 -0.00042 -0.00200 -0.01516 -0.00386 -0.01102 -0.00191 0.01212 -0.00178 -0.00580 -0.00251 0.01124 -0.00294 -0.01162 -0.01701 0.01129 0.00279 0.01330 0.01694 0.00297 0.01347 0.01711 -0.01678 -0.00628 -0.00263 -0.00792 0.00108 0.00505 0.01404 0.01244 0.02144 0.00408 0.00274 -0.00393 -0.00527 0.00043 -0.00091 -0.01089 -0.01769 -0.02988 -0.00075 -0.00755 -0.01974 0.00178 -0.00502 -0.01722 -0.01132 -0.03574 0.00032 -0.02411 -0.00835 -0.03278 -0.02392 -0.02934 -0.02334 -0.02876 0.00263 -0.00138 0.00064 -0.00337 0.02216 0.03671 0.02429 0.03884 0.01659 0.00972 0.02728 0.02051 0.01365 0.03121 0.00705 0.00724 0.00819 0.00839 0.01358 0.01378 -0.15079 -0.12913 -0.12951 -0.10785 0.00006 0.00024 -0.00697 -0.01009 -0.00156 0.00010 0.00065 0.00050 0.00307 -0.00016 0.00012 0.00069 -0.00058 0.00090 -0.00129 -0.00507 0.00538 0.00005 -0.00035 0.00015 -0.00014 0.01002 -0.00101 -0.00000 -0.00057 -0.00008 -0.00021 -0.00432 0.00014 0.00022 -0.00043 -0.00496 -0.00179 0.01855 0.00221 -0.00927 -0.00474 -0.00773 0.01410 -0.00188 0.00106 -0.00273 -0.00133 -0.00207 0.00136 -0.00304 -0.00442 -0.00102 0.00580 -0.00572 -0.00104 0.00025 -0.01114 0.00070 0.01242 -0.01629 0.01239 -0.00357 0.00728 0.00197 0.00049 0.03041 -0.00281 -0.00647 -0.01538 -0.00260 0.00029 -0.00176 0.00105 -0.00248 -0.00102 0.01285 -0.00592 -0.00043 -0.00201 -0.01512 -0.00388 -0.01103 -0.00188 0.01215 -0.00175 -0.00583 -0.00253 0.01130 -0.00298 -0.01168 -0.01702 0.01119 0.00279 0.01329 0.01693 0.00297 0.01348 0.01712 -0.01679 -0.00628 -0.00264 -0.00788 0.00110 0.00507 0.01404 0.01240 0.02137 0.00410 0.00277 -0.00391 -0.00524 0.00042 -0.00091 -0.01085 -0.01769 -0.02987 -0.00074 -0.00759 -0.01977 0.00181 -0.00503 -0.01722 -0.01137 -0.03576 0.00033 -0.02406 -0.00836 -0.03275 -0.02393 -0.02935 -0.02335 -0.02877 0.00261 -0.00139 0.00060 -0.00339 0.02213 0.03662 0.02434 0.03883 0.01658 0.00978 0.02724 0.02051 0.01371 0.03116 0.00705 0.00725 0.00826 0.00845 0.01345 0.01365 -0.15089 -0.12931 -0.12932 -0.10774 1.82456 1.86789 3.29983 3.35624 3.31222 1.92998 2.93810 1.86535 3.37250 1.85900 1.82424 1.86134 3.34378 1.92776 1.96922 2.94949 2.80296 1.82547 1.82489 1.85234 1.82325 3.31701 3.43381 1.82603 1.86134 1.82561 1.82559 3.34816 1.85885 1.85927 1.85716 2.02667 2.05224 1.85764 1.77486 1.86879 2.04235 1.73199 1.78132 1.85656 2.10349 1.91201 1.87800 1.86871 1.88142 1.83257 1.92382 1.84579 1.89254 1.71549 1.82920 1.86697 1.94693 1.79485 2.15544 2.19433 1.45904 1.90728 1.84995 1.83628 1.82753 1.96441 1.92047 1.80784 1.89379 1.85572 2.97404 3.08971 3.02063 2.91501 3.12770 2.98096 3.10104 3.03408 2.98918 3.12297 2.92384 3.22016 3.14146 3.03725 3.01760 3.16519 3.32351 3.11934 3.18400 3.26364 3.07558 3.09178 2.23312 0.12281 -2.24872 0.21868 -1.89163 2.02002 -1.69400 2.47888 0.10735 2.88574 0.86197 -1.32733 2.93208 0.53452 -1.48925 2.04612 -2.36452 -0.17303 1.69952 -2.08416 -0.21162 -0.53520 -2.99011 1.81293 -2.49597 1.33231 -0.14783 1.84930 -0.60561 -2.08575 1.03288 3.00687 -2.95294 -0.97895 -0.76152 1.21247 1.07750 3.05213 -0.92497 1.04966 0.54339 -1.42514 2.54658 0.57805 0.96215 -0.99986 -1.04010 -3.00212 0.26748 2.38122 -1.66584 2.17409 -1.99535 0.24077 -0.08921 -2.07846 -2.35889 1.93503 1.67253 -0.31673 -3.00065 1.35770 -0.96570 -2.89054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000061 0.348524 0.044672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.790310e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 607.3760678906 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) -0.0251211158 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965480 0.000000 0.988317 1.564855 0.000000 3.362711 4.194737 3.595907 0.000000 1.749884 2.344532 2.226162 2.047701 0.000000 3.329378 4.088015 3.072354 4.123592 4.169325 0.000000 2.746618 3.365167 3.047321 3.903324 3.625297 1.783027 0.000000 3.271635 3.672380 3.622336 4.813427 4.361129 2.385201 0.965280 0.000000 4.024943 4.925240 4.171820 1.021246 2.972905 3.944352 3.925255 4.853953 0.000000 4.044947 4.993526 3.952076 1.647741 3.266922 3.465444 3.902672 4.861059 1.019651 0.000000 1.781382 2.388248 2.203641 3.583019 2.849744 2.176915 0.984616 1.562212 3.853843 3.869550 0.000000 3.990092 4.874152 4.270546 1.661211 3.224102 3.572184 3.279101 4.144617 1.042746 1.665597 3.396362 0.000000 2.728088 3.314579 3.105217 1.554430 0.986840 4.752938 4.293115 5.091200 2.574901 3.028393 3.642145 3.038706 0.000000 3.201048 3.623811 3.780949 2.097630 1.557724 5.404428 4.664411 5.375521 3.058831 3.722647 4.026954 3.363482 0.965969 0.000000 2.730568 3.232583 1.753580 4.355718 3.567397 3.091213 3.951847 4.554224 4.697168 4.103542 3.414422 4.962444 4.206315 5.066086 0.000000 3.159753 3.733760 2.249563 4.073974 3.521422 3.608121 4.519763 5.235611 4.417872 3.767435 3.987409 4.876206 3.961575 4.886600 0.965880 0.000000 3.796016 4.575190 3.304576 4.358030 4.530952 0.983824 2.746432 3.352641 4.121534 3.424707 3.000366 3.953275 5.041537 5.805802 2.782137 3.182582 0.000000 4.647425 5.363248 4.148574 5.261918 5.480488 1.566075 3.289350 3.703176 4.936709 4.217522 3.702681 4.696798 5.999489 6.748578 3.487310 3.931494 0.964895 0.000000 4.526220 5.461597 4.097069 3.055846 4.183056 3.211038 4.318502 5.228243 2.582825 1.563487 4.348075 3.049686 4.141832 4.984256 3.574180 3.173003 2.731115 3.379919 0.000000 4.479976 5.355536 3.918890 3.266926 4.108957 3.679052 4.803536 5.709362 3.051357 2.094284 4.656985 3.693194 4.063010 4.978797 3.170466 2.558497 3.109885 3.796262 0.966295 0.000000 4.139126 5.056467 3.662218 3.392137 4.179568 2.308846 3.639376 4.489809 2.991834 2.059755 3.746313 3.184677 4.360183 5.198809 3.082029 2.934373 1.749982 2.412917 0.985279 1.549346 0.000000 5.586834 6.069720 6.349717 4.349505 4.972942 5.914972 4.587979 4.888874 4.291229 5.148301 4.770042 3.505580 4.870924 4.433827 7.649230 7.798049 6.682333 7.291602 6.533761 7.153939 6.501406 0.000000 6.278484 6.726081 7.043861 5.236832 5.831401 6.345536 4.972108 5.123485 5.099995 5.899048 5.280214 4.234252 5.794726 5.372346 8.329863 8.542393 7.155302 7.672609 7.209267 7.888700 7.109885 0.966114 0.000000 6.160810 6.680003 6.891853 4.434038 5.302942 6.533655 5.346910 5.739979 4.331550 5.260500 5.492491 3.682630 5.021461 4.529415 8.136444 8.180868 7.223527 7.860323 6.722049 7.329640 6.825232 0.966172 1.529710 0.000000 4.341861 5.130541 4.759513 2.983578 4.017980 3.468898 2.740948 3.381102 2.522454 2.975896 3.190491 1.480416 4.072386 4.224069 5.599076 5.742153 4.109232 4.678425 4.059333 4.813794 3.896377 2.757183 3.239547 3.210268 0.000000 3.666797 4.417906 4.088817 3.162903 3.717241 2.746436 1.769757 2.407454 2.905106 3.185906 2.297099 1.965009 4.008865 4.230871 4.992508 5.278667 3.528850 4.102276 4.064891 4.752140 3.692590 3.194003 3.628157 3.833554 0.983584 0.000000 4.640557 5.322803 5.219085 3.296894 4.191048 4.292072 3.243119 3.742110 3.007895 3.678750 3.587437 2.031334 4.187722 4.110595 6.272145 6.423166 5.001720 5.588838 4.919446 5.618381 4.812830 1.774060 2.301846 2.294399 0.983766 1.576082 0.000000 2.981862 3.631964 2.133264 4.263371 3.830942 2.250303 3.431469 4.055042 4.404786 3.725446 3.121590 4.549037 4.439061 5.297117 0.980135 1.542503 1.817626 2.515756 3.050186 2.863948 2.361883 7.333483 7.952815 7.843434 5.062911 4.449831 5.826521 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:-.8525,-1.8551,-1.1921;-.9604,-2.5899,-1.8091;-1.7631,-1.5741,-.9301;.6402,-.7993,1.63;-.0278,-2.214,.3089;-1.2882,1.4453,-1.2418;.1003,.5995,-1.9738;.2286,.7005,-2.9252;.7823,.1833,1.8692;-.1352,.6251,1.9216;-.1781,-.3335,-1.8271;1.3007,.6213,1.0776;.3805,-2.2719,1.2054;1.2162,-2.7411,1.0843;-3.2302,-.7953,-.3679;-3.2955,-.9313,.5861;-2.062,1.7085,-.6942;-2.4152,2.5202,-1.0779;-1.5336,1.3233,1.9575;-2.2042,.6874,2.2399;-1.752,1.5266,1.0185;4.3816,-.0456,-.4561;4.9776,.4682,-1.0166;4.8424,-.1173,.3901;1.9752,1.2471,-.0822;1.3959,1.0204,-.8441;2.8351,.7969,-.2419;-2.9495,.1381,-.4703; 0.8918307 0.4847752 0.4770476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-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= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768895013997 -688.768895014 1 6.863539127736e+02 -2.828760098952e+03 8.462744283913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D+01 1.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 9.60D-01 1.41D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.33D-03 1.32D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.46D-05 3.85D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.36D-08 1.82D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.18D-11 4.76D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.10D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.795 -1.780 94.929 -2.119 -1.853 94.260 90.311 -1.419 88.367 -1.899 -2.158 89.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6842.700S Tue Aug 1 14:06:32 2023 -19.17115 -19.14116 -19.13722 -19.13700 -19.13691 -19.13668 -19.13632 -19.12981 -19.12737 -1.07625 -1.03688 -1.03124 -1.03095 -1.02466 -1.01889 -1.01705 -1.00951 -1.00649 -0.57188 -0.56881 -0.55772 -0.54834 -0.54481 -0.54301 -0.54139 -0.53921 -0.53759 -0.53174 -0.44754 -0.44156 -0.42850 -0.42115 -0.40896 -0.40278 -0.39579 -0.39209 -0.38157 -0.34078 -0.33964 -0.33767 -0.33682 -0.33497 -0.33142 -0.33055 -0.32895 -0.00223 0.02494 0.04229 0.04307 0.06049 0.07260 0.08664 0.09635 0.10321 0.10599 0.11956 0.12577 0.13221 0.13708 0.13976 0.14138 0.15026 0.15637 0.15854 0.16789 0.17505 0.18489 0.18829 0.19593 0.20560 0.20672 0.21731 0.21898 0.22122 0.22697 0.23045 0.24013 0.24922 0.25039 0.25883 0.26213 0.26631 0.27083 0.27596 0.28250 0.28602 0.28840 0.30473 0.30765 0.30874 0.32184 0.33059 0.34831 0.35300 0.40231 0.41750 0.42700 0.44578 0.46602 0.47098 0.48800 0.50144 0.51091 0.52085 0.52925 0.54223 0.54854 0.55847 0.56854 0.57971 0.58763 0.59823 0.61469 0.62283 0.63064 0.63358 0.65629 0.66519 0.67576 0.92252 0.93343 0.94617 0.94711 0.95736 0.96098 0.97181 0.98221 0.99703 1.00630 1.00825 1.02217 1.03036 1.03515 1.04749 1.05159 1.06101 1.06681 1.07226 1.07693 1.08875 1.09917 1.10078 1.10948 1.12904 1.14598 1.15833 1.19027 1.21023 1.24128 1.25605 1.26357 1.27862 1.28471 1.28781 1.29459 1.30804 1.32064 1.33545 1.33949 1.35094 1.37348 1.37912 1.39304 1.40018 1.42128 1.42691 1.44087 1.45889 1.49403 1.51135 1.53251 1.53804 1.56375 1.58476 1.58785 1.59519 1.60231 1.62105 1.64519 1.64819 1.66240 1.68199 1.69313 1.70680 1.72740 1.75096 1.75804 1.77259 1.81237 1.83102 1.86402 1.88516 1.97021 2.00695 2.01609 2.03346 2.03855 2.04879 2.06001 2.08640 2.18238 2.20674 2.23173 2.25793 2.30368 2.32086 2.33133 2.36342 2.38335 2.39568 2.42262 2.43631 2.53932 2.56154 2.56415 2.57956 2.59677 2.60534 2.62156 2.64306 2.68857 2.69516 2.72363 2.72742 2.76369 2.77549 2.79621 2.80891 2.83571 2.86063 2.87090 3.06981 3.07917 3.08954 3.10004 3.10440 3.11067 3.12048 3.12276 3.13655 3.13844 3.15418 3.15906 3.17180 3.18333 3.19946 3.20694 3.27754 3.28505 3.29207 3.29430 3.30284 3.31010 3.31239 3.31605 3.32963 3.34996 3.51937 3.66250 3.67209 3.68083 3.69438 3.71815 3.72140 3.73950 3.75761 3.85636 3.87069 3.88063 3.89939 3.91122 3.91328 3.91917 3.93194 3.93647 3.94859 4.95732 4.96627 4.98630 4.99022 5.00718 5.01144 5.04514 5.06879 5.14518 5.36233 5.37131 5.37739 5.38858 5.42707 5.45346 5.46535 5.48293 5.59289 5.62453 5.64257 5.64931 5.66123 5.67267 5.68452 5.72388 5.73444 5.77544 49.84175 49.85836 49.88923 49.90170 49.90735 49.92286 49.92864 49.93494 49.95825 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 -0.738135 0.345713 0.425615 0.493139 0.412591 0.394555 -0.691501 0.352673 -0.681611 0.510052 0.372517 0.501599 -0.712383 0.324678 -0.669152 0.301160 -0.748061 0.358678 -0.701543 0.312799 0.409452 -0.649418 0.330703 0.326591 -0.809390 0.404996 0.444890 0.378790 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 0.033193 0.033688 0.823180 0.024887 0.010798 0.005173 0.020708 0.007875 0.040496 1.00000 9.30429163e-01 -7.26615893e-01 -1.62529301e+00 9.77945104e+01 -1.77968640e+00 9.49286233e+01 -2.11923511e+00 -1.85348975e+00 9.42598578e+01 -64.3954 -15.8871 -9.3655 -0.0004 0.0008 0.0012 4.5293 24.2623 33.1764 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 -60.0472 13.1158 32.9388 50.8059 55.3476 66.2395 78.5892 85.3772 95.0326 97.3682 114.6835 169.5852 178.2067 194.2895 199.8933 214.5384 224.8494 233.6752 237.6495 249.2494 266.0823 277.6417 277.7331 286.5760 301.3114 307.8065 319.1275 338.5148 340.7356 363.2655 381.3656 406.3926 462.3102 492.5611 498.0774 512.6524 588.8913 643.8205 712.0564 730.2498 742.0484 752.4057 778.1009 811.6085 871.9736 906.1176 966.8181 1055.0551 1367.0209 1592.1153 1594.0558 1597.9649 1604.3661 1612.1227 1625.1771 1633.3547 1639.5917 1731.1032 1762.0165 2287.1142 2660.5175 2812.2220 3304.7423 3356.9170 3379.8632 3407.6625 3417.4133 3424.6157 3465.0156 3514.0588 3778.2370 3813.6095 3820.3171 3821.1671 3827.3191 3830.3019 3834.0954 3856.7020 3.4119 4.8579 5.2551 6.5383 4.4604 6.0533 5.4552 1.5071 5.3035 2.4036 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-0.607522 29 0.503463e+00 -0.298033 -0.686246 30 0.473647e+00 -0.324546 -0.747294 31 0.436519e+00 -0.359997 -0.828923 32 0.367205e+00 -0.435092 -1.001836 33 0.335866e+00 -0.473833 -1.091042 34 0.330537e+00 -0.480780 -1.107036 35 0.316976e+00 -0.498974 -1.148930 36 0.256453e+00 -0.590993 -1.360811 0.290166e+10 9.462647 21.788549 1 0.163049e+02 1.212317 2.791464 2 0.680445e+01 0.832793 1.917576 3 0.459916e+01 0.662679 1.525874 4 0.426629e+01 0.630050 1.450744 5 0.365501e+01 0.562888 1.296098 6 0.316834e+01 0.500831 1.153207 7 0.296140e+01 0.471498 1.085663 8 0.271865e+01 0.434353 1.000134 9 0.266727e+01 0.426067 0.981055 10 0.235281e+01 0.371587 0.855611 11 0.178940e+01 0.252707 0.581879 12 0.173363e+01 0.238956 0.550217 13 0.164359e+01 0.215793 0.496881 14 0.161584e+01 0.208399 0.479856 15 0.155068e+01 0.190522 0.438694 16 0.151031e+01 0.179066 0.412315 17 0.147884e+01 0.169922 0.391260 18 0.146551e+01 0.165990 0.382205 19 0.142929e+01 0.155121 0.357179 20 0.138297e+01 0.140813 0.324235 21 0.135482e+01 0.131882 0.303670 22 0.135461e+01 0.131814 0.303513 23 0.133484e+01 0.125428 0.288808 24 0.130485e+01 0.115559 0.266085 25 0.129269e+01 0.111493 0.256722 26 0.127288e+01 0.104787 0.241281 27 0.124259e+01 0.094329 0.217202 28 0.123939e+01 0.093208 0.214619 29 0.120956e+01 0.082627 0.190256 30 0.118872e+01 0.075081 0.172881 31 0.116374e+01 0.065855 0.151638 32 0.112035e+01 0.049355 0.113645 33 0.110233e+01 0.042313 0.097430 34 0.109938e+01 0.041147 0.094745 35 0.109201e+01 0.038226 0.088018 36 0.106193e+01 0.026097 0.060090 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.191107e+07 6.281276 14.463172 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3649 -1.8469 -4.1311 5.1058 -19.1777 -49.2203 -44.7017 -4.9742 -3.5618 -5.8554 18.5222 -11.5205 -7.0018 -4.9742 -3.5618 -5.8554 188.1554 -25.1816 -57.7759 -14.0654 32.9516 23.2089 -4.2089 -4.4247 -37.7696 -1.9247 -793.9038 -579.4074 -550.7449 47.6475 -111.6573 -80.8809 2.2581 -30.3660 -26.6855 -364.2666 -321.9996 -206.8569 -91.0634 63.3602 15.7228 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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 -688.768895 2.672E-9 7.351E-5 0.2309003 0.2533621 -688.5155329 -688.5145888 -688.5894267 -2.022106,-6.9569288,8.9790349,-1.2797922,1.4928131,-10.6895942 C01 [X(H19O9)] -1.1111566 -0.6764492 -1.5306841 -1.1492335 0.0111526 0.035465 0.0199638 -0.8149082 0.0580724 0.0362117 0.0213202 -1.1531775 0.414796 0.0055709 -0.0049622 -0.0100458 0.3028919 -0.0141895 -0.0033045 0.0447525 0.3902158 0.4334392 -0.0184432 0.1223682 -0.0107837 0.3230909 -0.0174182 0.1098264 -0.0464762 1.1110069 0.5092015 -0.2877656 -0.2089357 -0.291268 1.1732721 0.5050674 -0.2130108 0.5137493 0.6714936 0.7831747 0.3043339 -0.1638708 0.30778 0.6592716 -0.1412025 -0.1718883 -0.1556658 0.4008874 0.3424617 0.0166494 0.1612742 0.0169759 0.4158576 0.0333594 0.1776754 0.0190618 1.0084865 -0.9488399 0.108928 0.033463 0.1349204 -1.0236045 0.1024666 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-0.000042854 0.000031545 0.000060143 0.000051378 0.000038180 0.000025474 -0.000049672 -0.000186918 -0.000029515 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:.0233,-2.3045,-.6131;-.1186,-3.1374,-1.0804;.1947,-2.5395,.3314;1.7478,.5817,-.55;1.4066,-1.3571,-1.1139;-1.6582,-.4136,1.5507;-1.991,-.4836,-.1996;-2.8683,-.7804,-.4718;1.4371,1.4235,-.0624;1.3481,1.1933,.9269;-1.3622,-1.1953,-.4594;.4856,1.6541,-.4214;2.1615,-.7383,-1.2591;2.2139,-.6065,-2.2146;.4244,-2.6389,2.067;1.3154,-2.3263,2.2703;-1.2473,-.4471,2.4439;-1.9538,-.2999,3.0844;1.1623,.8386,2.4382;1.7946,.1519,2.6882;.278,.4088,2.5023;-.792,2.3372,-3.6136;-1.5923,2.7706,-3.9378;-.0783,2.9548,-3.8203;-.8917,1.931,-.8884;-1.3694,1.0855,-.7324;-.8843,2.0718,-1.862;-.167,-1.9048,2.3357; 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:.0233,-2.3045,-.6131;-.1186,-3.1374,-1.0804;.1947,-2.5395,.3314;1.7478,.5817,-.55;1.4066,-1.3571,-1.1139;-1.6582,-.4136,1.5507;-1.991,-.4836,-.1996;-2.8683,-.7804,-.4718;1.4371,1.4235,-.0624;1.3481,1.1933,.9269;-1.3622,-1.1953,-.4594;.4856,1.6541,-.4214;2.1615,-.7383,-1.2591;2.2139,-.6065,-2.2146;.4244,-2.6389,2.067;1.3154,-2.3263,2.2703;-1.2473,-.4471,2.4439;-1.9538,-.2999,3.0844;1.1623,.8386,2.4382;1.7946,.1519,2.6882;.278,.4088,2.5023;-.792,2.3372,-3.6136;-1.5923,2.7706,-3.9377;-.0783,2.9548,-3.8203;-.8917,1.931,-.8884;-1.3694,1.0855,-.7324;-.8843,2.0718,-1.862;-.167,-1.9048,2.3357; 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/ CONF113 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 45 607.3760678906 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) -0.0251211158 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965480 0.000000 0.988317 1.564855 0.000000 3.362711 4.194737 3.595907 0.000000 1.749884 2.344532 2.226162 2.047701 0.000000 3.329378 4.088015 3.072354 4.123592 4.169325 0.000000 2.746618 3.365167 3.047321 3.903324 3.625297 1.783027 0.000000 3.271635 3.672380 3.622336 4.813427 4.361129 2.385201 0.965280 0.000000 4.024943 4.925240 4.171820 1.021246 2.972905 3.944352 3.925255 4.853953 0.000000 4.044947 4.993526 3.952076 1.647741 3.266922 3.465444 3.902672 4.861059 1.019651 0.000000 1.781382 2.388248 2.203641 3.583019 2.849744 2.176915 0.984616 1.562212 3.853843 3.869550 0.000000 3.990092 4.874152 4.270546 1.661211 3.224102 3.572184 3.279101 4.144617 1.042746 1.665597 3.396362 0.000000 2.728088 3.314579 3.105217 1.554430 0.986840 4.752938 4.293115 5.091200 2.574901 3.028393 3.642145 3.038706 0.000000 3.201048 3.623811 3.780949 2.097630 1.557724 5.404428 4.664411 5.375521 3.058831 3.722647 4.026954 3.363482 0.965969 0.000000 2.730568 3.232583 1.753580 4.355718 3.567397 3.091213 3.951847 4.554224 4.697168 4.103542 3.414422 4.962444 4.206315 5.066086 0.000000 3.159753 3.733760 2.249563 4.073974 3.521422 3.608121 4.519763 5.235611 4.417872 3.767435 3.987409 4.876206 3.961575 4.886600 0.965880 0.000000 3.796016 4.575190 3.304576 4.358030 4.530952 0.983824 2.746432 3.352641 4.121534 3.424707 3.000366 3.953275 5.041537 5.805802 2.782137 3.182582 0.000000 4.647425 5.363248 4.148574 5.261918 5.480488 1.566075 3.289350 3.703176 4.936709 4.217522 3.702681 4.696798 5.999489 6.748578 3.487310 3.931494 0.964895 0.000000 4.526220 5.461597 4.097069 3.055846 4.183056 3.211038 4.318502 5.228243 2.582825 1.563487 4.348075 3.049686 4.141832 4.984256 3.574180 3.173003 2.731115 3.379919 0.000000 4.479976 5.355536 3.918890 3.266926 4.108957 3.679052 4.803536 5.709362 3.051357 2.094284 4.656985 3.693194 4.063010 4.978797 3.170466 2.558497 3.109885 3.796262 0.966295 0.000000 4.139126 5.056467 3.662218 3.392137 4.179568 2.308846 3.639376 4.489809 2.991834 2.059755 3.746313 3.184677 4.360183 5.198809 3.082029 2.934373 1.749982 2.412917 0.985279 1.549346 0.000000 5.586834 6.069720 6.349717 4.349505 4.972942 5.914972 4.587979 4.888874 4.291229 5.148301 4.770042 3.505580 4.870924 4.433827 7.649230 7.798049 6.682333 7.291602 6.533761 7.153939 6.501406 0.000000 6.278484 6.726081 7.043861 5.236832 5.831401 6.345536 4.972108 5.123485 5.099995 5.899048 5.280214 4.234252 5.794726 5.372346 8.329863 8.542393 7.155302 7.672609 7.209267 7.888700 7.109885 0.966114 0.000000 6.160810 6.680003 6.891853 4.434038 5.302942 6.533655 5.346910 5.739979 4.331550 5.260500 5.492491 3.682630 5.021461 4.529415 8.136444 8.180868 7.223527 7.860323 6.722049 7.329640 6.825232 0.966172 1.529710 0.000000 4.341861 5.130541 4.759513 2.983578 4.017980 3.468898 2.740948 3.381102 2.522454 2.975896 3.190491 1.480416 4.072386 4.224069 5.599076 5.742153 4.109232 4.678425 4.059333 4.813794 3.896377 2.757183 3.239547 3.210268 0.000000 3.666797 4.417906 4.088817 3.162903 3.717241 2.746436 1.769757 2.407454 2.905106 3.185906 2.297099 1.965009 4.008865 4.230871 4.992508 5.278667 3.528850 4.102276 4.064891 4.752140 3.692590 3.194003 3.628157 3.833554 0.983584 0.000000 4.640557 5.322803 5.219085 3.296894 4.191048 4.292072 3.243119 3.742110 3.007895 3.678750 3.587437 2.031334 4.187722 4.110595 6.272145 6.423166 5.001720 5.588838 4.919446 5.618381 4.812830 1.774060 2.301846 2.294399 0.983766 1.576082 0.000000 2.981862 3.631964 2.133264 4.263371 3.830942 2.250303 3.431469 4.055042 4.404786 3.725446 3.121590 4.549037 4.439061 5.297117 0.980135 1.542503 1.817626 2.515756 3.050186 2.863948 2.361883 7.333483 7.952815 7.843434 5.062911 4.449831 5.826521 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:-.8525,-1.8551,-1.1921;-.9604,-2.5899,-1.8091;-1.7631,-1.5741,-.9301;.6402,-.7993,1.63;-.0278,-2.214,.3089;-1.2882,1.4453,-1.2418;.1003,.5995,-1.9738;.2286,.7005,-2.9252;.7823,.1833,1.8692;-.1352,.6251,1.9216;-.1781,-.3335,-1.8271;1.3007,.6213,1.0776;.3805,-2.2719,1.2054;1.2162,-2.7411,1.0843;-3.2302,-.7953,-.3679;-3.2955,-.9313,.5861;-2.062,1.7085,-.6942;-2.4152,2.5202,-1.0779;-1.5336,1.3233,1.9575;-2.2042,.6874,2.2399;-1.752,1.5266,1.0185;4.3816,-.0456,-.4561;4.9776,.4682,-1.0166;4.8424,-.1173,.3901;1.9752,1.2471,-.0822;1.3959,1.0204,-.8441;2.8351,.7969,-.2419;-2.9495,.1381,-.4703; 0.8918307 0.4847752 0.4770476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768895014010 -688.768895014 1 6.863539010538e+02 -2.828760095802e+03 8.462744369607e+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. PT136S Tue Aug 1 14:06:50 2023 -19.17115 -19.14116 -19.13722 -19.13700 -19.13691 -19.13668 -19.13632 -19.12981 -19.12737 -1.07625 -1.03688 -1.03124 -1.03095 -1.02466 -1.01889 -1.01705 -1.00951 -1.00649 -0.57188 -0.56881 -0.55772 -0.54834 -0.54481 -0.54301 -0.54139 -0.53921 -0.53759 -0.53174 -0.44754 -0.44156 -0.42850 -0.42115 -0.40896 -0.40278 -0.39579 -0.39209 -0.38157 -0.34078 -0.33964 -0.33767 -0.33682 -0.33497 -0.33142 -0.33055 -0.32895 -0.00223 0.02494 0.04229 0.04307 0.06049 0.07260 0.08664 0.09635 0.10321 0.10599 0.11956 0.12577 0.13221 0.13708 0.13976 0.14138 0.15026 0.15637 0.15854 0.16789 0.17505 0.18489 0.18829 0.19593 0.20560 0.20672 0.21731 0.21898 0.22122 0.22697 0.23045 0.24013 0.24922 0.25039 0.25883 0.26213 0.26631 0.27083 0.27596 0.28250 0.28602 0.28840 0.30473 0.30765 0.30874 0.32184 0.33059 0.34831 0.35300 0.40231 0.41750 0.42700 0.44578 0.46602 0.47098 0.48800 0.50144 0.51091 0.52085 0.52925 0.54223 0.54854 0.55847 0.56854 0.57971 0.58763 0.59823 0.61469 0.62283 0.63064 0.63358 0.65629 0.66519 0.67576 0.92252 0.93343 0.94617 0.94711 0.95736 0.96098 0.97181 0.98221 0.99703 1.00630 1.00825 1.02217 1.03036 1.03515 1.04749 1.05159 1.06101 1.06681 1.07226 1.07693 1.08875 1.09917 1.10078 1.10948 1.12904 1.14598 1.15833 1.19027 1.21023 1.24129 1.25605 1.26357 1.27862 1.28471 1.28781 1.29459 1.30804 1.32064 1.33545 1.33949 1.35094 1.37348 1.37912 1.39304 1.40018 1.42128 1.42691 1.44087 1.45889 1.49403 1.51135 1.53251 1.53804 1.56375 1.58476 1.58785 1.59519 1.60231 1.62105 1.64519 1.64819 1.66240 1.68199 1.69313 1.70680 1.72740 1.75096 1.75804 1.77259 1.81237 1.83102 1.86402 1.88516 1.97021 2.00695 2.01609 2.03346 2.03855 2.04879 2.06001 2.08640 2.18238 2.20674 2.23173 2.25793 2.30368 2.32086 2.33133 2.36342 2.38335 2.39568 2.42262 2.43631 2.53932 2.56154 2.56415 2.57956 2.59677 2.60534 2.62156 2.64306 2.68857 2.69516 2.72363 2.72742 2.76369 2.77549 2.79621 2.80891 2.83571 2.86063 2.87090 3.06981 3.07917 3.08954 3.10004 3.10440 3.11067 3.12048 3.12276 3.13655 3.13844 3.15418 3.15906 3.17180 3.18333 3.19946 3.20694 3.27754 3.28505 3.29207 3.29430 3.30284 3.31010 3.31239 3.31605 3.32963 3.34996 3.51937 3.66250 3.67209 3.68083 3.69438 3.71815 3.72140 3.73950 3.75761 3.85636 3.87069 3.88063 3.89939 3.91122 3.91328 3.91917 3.93194 3.93647 3.94859 4.95732 4.96627 4.98630 4.99022 5.00718 5.01144 5.04514 5.06879 5.14518 5.36233 5.37131 5.37739 5.38858 5.42707 5.45346 5.46535 5.48293 5.59289 5.62453 5.64257 5.64931 5.66123 5.67267 5.68452 5.72388 5.73444 5.77544 49.84175 49.85836 49.88923 49.90170 49.90735 49.92286 49.92864 49.93494 49.95825 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 -0.738135 0.345713 0.425615 0.493139 0.412591 0.394555 -0.691501 0.352673 -0.681610 0.510052 0.372517 0.501599 -0.712383 0.324678 -0.669151 0.301159 -0.748061 0.358679 -0.701543 0.312799 0.409452 -0.649419 0.330703 0.326591 -0.809389 0.404996 0.444890 0.378790 1.00000 2.3649 -1.8469 -4.1311 5.1058 -19.1777 -49.2204 -44.7017 -4.9742 -3.5618 -5.8554 18.5222 -11.5205 -7.0018 -4.9742 -3.5618 -5.8554 188.1554 -25.1816 -57.7759 -14.0654 32.9516 23.2089 -4.2089 -4.4247 -37.7696 -1.9247 -793.9036 -579.4075 -550.7451 47.6475 -111.6573 -80.8809 2.2581 -30.3661 -26.6855 -364.2666 -321.9996 -206.8569 -91.0634 63.3602 15.7228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF113 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.768895 RMSD=3.805e-09 Dipole=-1.1111565,-0.6764487,-1.5306839 Quadrupole=-2.0221071,-6.9569211,8.9790282,-1.2797919,1.492811,-10.6895995 PG=C01 [X(H19O9)] 0 0.0232561678 -2.3044700428 -0.6131232707 0 -0.1185699069 -3.1373572897 -1.0803871452 0 0.1947137697 -2.5394816067 0.3314098335 0 1.7477675005 0.5816870548 -0.5499987012 0 1.4066278028 -1.3570540174 -1.1139023056 0 -1.6582097344 -0.4135802153 1.5506612233 0 -1.9910051114 -0.4835659991 -0.1996343065 0 -2.8682569733 -0.7804030412 -0.4718145309 0 1.4370813325 1.4235335451 -0.0624406164 0 1.3481216389 1.1933392097 0.9268948055 0 -1.3622109315 -1.1953449816 -0.4593601662 0 0.4856201084 1.6541038099 -0.4214371296 0 2.1615318794 -0.7382648662 -1.2590674051 0 2.2139449682 -0.6065493273 -2.21457778 0 0.4243527348 -2.6388618499 2.0670454762 0 1.31537636 -2.3262951604 2.2702750951 0 -1.2472946974 -0.4470960233 2.4439338974 0 -1.953834457 -0.2999315613 3.0843756145 0 1.1622792101 0.8385598728 2.4382139532 0 1.7945603364 0.1519357797 2.6882003017 0 0.2780016676 0.4087669334 2.5022926079 0 -0.7920309051 2.3371868779 -3.6136300187 0 -1.5923422465 2.7705729189 -3.9377501885 0 -0.0783130086 2.9547593887 -3.8202665646 0 -0.8916842494 1.9309625068 -0.8883575919 0 -1.3694269371 1.0854568593 -0.7324079525 0 -0.8843252897 2.0717672549 -1.8619669505 0 -0.1669863344 -1.9048288859 2.3357058153 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:.0233,-2.3045,-.6131;-.1186,-3.1374,-1.0804;.1947,-2.5395,.3314;1.7478,.5817,-.55;1.4066,-1.3571,-1.1139;-1.6582,-.4136,1.5507;-1.991,-.4836,-.1996;-2.8683,-.7804,-.4718;1.4371,1.4235,-.0624;1.3481,1.1933,.9269;-1.3622,-1.1953,-.4594;.4856,1.6541,-.4214;2.1615,-.7383,-1.2591;2.2139,-.6065,-2.2146;.4244,-2.6389,2.067;1.3154,-2.3263,2.2703;-1.2473,-.4471,2.4439;-1.9538,-.2999,3.0844;1.1623,.8386,2.4382;1.7946,.1519,2.6882;.278,.4088,2.5023;-.792,2.3372,-3.6136;-1.5923,2.7706,-3.9377;-.0783,2.9548,-3.8203;-.8917,1.931,-.8884;-1.3694,1.0855,-.7324;-.8843,2.0718,-1.862;-.167,-1.9048,2.3357; 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/ CONF113 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 45 607.3760678906 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) -0.0251211158 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965480 0.000000 0.988317 1.564855 0.000000 3.362711 4.194737 3.595907 0.000000 1.749884 2.344532 2.226162 2.047701 0.000000 3.329378 4.088015 3.072354 4.123592 4.169325 0.000000 2.746618 3.365167 3.047321 3.903324 3.625297 1.783027 0.000000 3.271635 3.672380 3.622336 4.813427 4.361129 2.385201 0.965280 0.000000 4.024943 4.925240 4.171820 1.021246 2.972905 3.944352 3.925255 4.853953 0.000000 4.044947 4.993526 3.952076 1.647741 3.266922 3.465444 3.902672 4.861059 1.019651 0.000000 1.781382 2.388248 2.203641 3.583019 2.849744 2.176915 0.984616 1.562212 3.853843 3.869550 0.000000 3.990092 4.874152 4.270546 1.661211 3.224102 3.572184 3.279101 4.144617 1.042746 1.665597 3.396362 0.000000 2.728088 3.314579 3.105217 1.554430 0.986840 4.752938 4.293115 5.091200 2.574901 3.028393 3.642145 3.038706 0.000000 3.201048 3.623811 3.780949 2.097630 1.557724 5.404428 4.664411 5.375521 3.058831 3.722647 4.026954 3.363482 0.965969 0.000000 2.730568 3.232583 1.753580 4.355718 3.567397 3.091213 3.951847 4.554224 4.697168 4.103542 3.414422 4.962444 4.206315 5.066086 0.000000 3.159753 3.733760 2.249563 4.073974 3.521422 3.608121 4.519763 5.235611 4.417872 3.767435 3.987409 4.876206 3.961575 4.886600 0.965880 0.000000 3.796016 4.575190 3.304576 4.358030 4.530952 0.983824 2.746432 3.352641 4.121534 3.424707 3.000366 3.953275 5.041537 5.805802 2.782137 3.182582 0.000000 4.647425 5.363248 4.148574 5.261918 5.480488 1.566075 3.289350 3.703176 4.936709 4.217522 3.702681 4.696798 5.999489 6.748578 3.487310 3.931494 0.964895 0.000000 4.526220 5.461597 4.097069 3.055846 4.183056 3.211038 4.318502 5.228243 2.582825 1.563487 4.348075 3.049686 4.141832 4.984256 3.574180 3.173003 2.731115 3.379919 0.000000 4.479976 5.355536 3.918890 3.266926 4.108957 3.679052 4.803536 5.709362 3.051357 2.094284 4.656985 3.693194 4.063010 4.978797 3.170466 2.558497 3.109885 3.796262 0.966295 0.000000 4.139126 5.056467 3.662218 3.392137 4.179568 2.308846 3.639376 4.489809 2.991834 2.059755 3.746313 3.184677 4.360183 5.198809 3.082029 2.934373 1.749982 2.412917 0.985279 1.549346 0.000000 5.586834 6.069720 6.349717 4.349505 4.972942 5.914972 4.587979 4.888874 4.291229 5.148301 4.770042 3.505580 4.870924 4.433827 7.649230 7.798049 6.682333 7.291602 6.533761 7.153939 6.501406 0.000000 6.278484 6.726081 7.043861 5.236832 5.831401 6.345536 4.972108 5.123485 5.099995 5.899048 5.280214 4.234252 5.794726 5.372346 8.329863 8.542393 7.155302 7.672609 7.209267 7.888700 7.109885 0.966114 0.000000 6.160810 6.680003 6.891853 4.434038 5.302942 6.533655 5.346910 5.739979 4.331550 5.260500 5.492491 3.682630 5.021461 4.529415 8.136444 8.180868 7.223527 7.860323 6.722049 7.329640 6.825232 0.966172 1.529710 0.000000 4.341861 5.130541 4.759513 2.983578 4.017980 3.468898 2.740948 3.381102 2.522454 2.975896 3.190491 1.480416 4.072386 4.224069 5.599076 5.742153 4.109232 4.678425 4.059333 4.813794 3.896377 2.757183 3.239547 3.210268 0.000000 3.666797 4.417906 4.088817 3.162903 3.717241 2.746436 1.769757 2.407454 2.905106 3.185906 2.297099 1.965009 4.008865 4.230871 4.992508 5.278667 3.528850 4.102276 4.064891 4.752140 3.692590 3.194003 3.628157 3.833554 0.983584 0.000000 4.640557 5.322803 5.219085 3.296894 4.191048 4.292072 3.243119 3.742110 3.007895 3.678750 3.587437 2.031334 4.187722 4.110595 6.272145 6.423166 5.001720 5.588838 4.919446 5.618381 4.812830 1.774060 2.301846 2.294399 0.983766 1.576082 0.000000 2.981862 3.631964 2.133264 4.263371 3.830942 2.250303 3.431469 4.055042 4.404786 3.725446 3.121590 4.549037 4.439061 5.297117 0.980135 1.542503 1.817626 2.515756 3.050186 2.863948 2.361883 7.333483 7.952815 7.843434 5.062911 4.449831 5.826521 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:-.8525,-1.8551,-1.1921;-.9604,-2.5899,-1.8091;-1.7631,-1.5741,-.9301;.6402,-.7993,1.63;-.0278,-2.214,.3089;-1.2882,1.4453,-1.2418;.1003,.5995,-1.9738;.2286,.7005,-2.9252;.7823,.1833,1.8692;-.1352,.6251,1.9216;-.1781,-.3335,-1.8271;1.3007,.6213,1.0776;.3805,-2.2719,1.2054;1.2162,-2.7411,1.0843;-3.2302,-.7953,-.3679;-3.2955,-.9313,.5861;-2.062,1.7085,-.6942;-2.4152,2.5202,-1.0779;-1.5336,1.3233,1.9575;-2.2042,.6874,2.2399;-1.752,1.5266,1.0185;4.3816,-.0456,-.4561;4.9776,.4682,-1.0166;4.8424,-.1173,.3901;1.9752,1.2471,-.0822;1.3959,1.0204,-.8441;2.8351,.7969,-.2419;-2.9495,.1381,-.4703; 0.8918307 0.4847752 0.4770476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768895014010 -688.768895014 1 6.863539010538e+02 -2.828760095802e+03 8.462744369607e+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. PT1504.100S Tue Aug 1 14:10:28 2023 -19.17115 -19.14116 -19.13722 -19.13700 -19.13691 -19.13668 -19.13632 -19.12981 -19.12737 -1.07625 -1.03688 -1.03124 -1.03095 -1.02466 -1.01889 -1.01705 -1.00951 -1.00649 -0.57188 -0.56881 -0.55772 -0.54834 -0.54481 -0.54301 -0.54139 -0.53921 -0.53759 -0.53174 -0.44754 -0.44156 -0.42850 -0.42115 -0.40896 -0.40278 -0.39579 -0.39209 -0.38157 -0.34078 -0.33964 -0.33767 -0.33682 -0.33497 -0.33142 -0.33055 -0.32895 -0.00223 0.02494 0.04229 0.04307 0.06049 0.07260 0.08664 0.09635 0.10321 0.10599 0.11956 0.12577 0.13221 0.13708 0.13976 0.14138 0.15026 0.15637 0.15854 0.16789 0.17505 0.18489 0.18829 0.19593 0.20560 0.20672 0.21731 0.21898 0.22122 0.22697 0.23045 0.24013 0.24922 0.25039 0.25883 0.26213 0.26631 0.27083 0.27596 0.28250 0.28602 0.28840 0.30473 0.30765 0.30874 0.32184 0.33059 0.34831 0.35300 0.40231 0.41750 0.42700 0.44578 0.46602 0.47098 0.48800 0.50144 0.51091 0.52085 0.52925 0.54223 0.54854 0.55847 0.56854 0.57971 0.58763 0.59823 0.61469 0.62283 0.63064 0.63358 0.65629 0.66519 0.67576 0.92252 0.93343 0.94617 0.94711 0.95736 0.96098 0.97181 0.98221 0.99703 1.00630 1.00825 1.02217 1.03036 1.03515 1.04749 1.05159 1.06101 1.06681 1.07226 1.07693 1.08875 1.09917 1.10078 1.10948 1.12904 1.14598 1.15833 1.19027 1.21023 1.24129 1.25605 1.26357 1.27862 1.28471 1.28781 1.29459 1.30804 1.32064 1.33545 1.33949 1.35094 1.37348 1.37912 1.39304 1.40018 1.42128 1.42691 1.44087 1.45889 1.49403 1.51135 1.53251 1.53804 1.56375 1.58476 1.58785 1.59519 1.60231 1.62105 1.64519 1.64819 1.66240 1.68199 1.69313 1.70680 1.72740 1.75096 1.75804 1.77259 1.81237 1.83102 1.86402 1.88516 1.97021 2.00695 2.01609 2.03346 2.03855 2.04879 2.06001 2.08640 2.18238 2.20674 2.23173 2.25793 2.30368 2.32086 2.33133 2.36342 2.38335 2.39568 2.42262 2.43631 2.53932 2.56154 2.56415 2.57956 2.59677 2.60534 2.62156 2.64306 2.68857 2.69516 2.72363 2.72742 2.76369 2.77549 2.79621 2.80891 2.83571 2.86063 2.87090 3.06981 3.07917 3.08954 3.10004 3.10440 3.11067 3.12048 3.12276 3.13655 3.13844 3.15418 3.15906 3.17180 3.18333 3.19946 3.20694 3.27754 3.28505 3.29207 3.29430 3.30284 3.31010 3.31239 3.31605 3.32963 3.34996 3.51937 3.66250 3.67209 3.68083 3.69438 3.71815 3.72140 3.73950 3.75761 3.85636 3.87069 3.88063 3.89939 3.91122 3.91328 3.91917 3.93194 3.93647 3.94859 4.95732 4.96627 4.98630 4.99022 5.00718 5.01144 5.04514 5.06879 5.14518 5.36233 5.37131 5.37739 5.38858 5.42707 5.45346 5.46535 5.48293 5.59289 5.62453 5.64257 5.64931 5.66123 5.67267 5.68452 5.72388 5.73444 5.77544 49.84175 49.85836 49.88923 49.90170 49.90735 49.92286 49.92864 49.93494 49.95825 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 -0.738135 0.345713 0.425615 0.493139 0.412591 0.394555 -0.691501 0.352673 -0.681610 0.510052 0.372517 0.501599 -0.712383 0.324678 -0.669151 0.301159 -0.748061 0.358679 -0.701543 0.312799 0.409452 -0.649419 0.330703 0.326591 -0.809389 0.404996 0.444890 0.378790 1.00000 2.3649 -1.8469 -4.1311 5.1058 -19.1777 -49.2204 -44.7017 -4.9742 -3.5618 -5.8554 18.5222 -11.5205 -7.0018 -4.9742 -3.5618 -5.8554 188.1554 -25.1816 -57.7759 -14.0654 32.9516 23.2089 -4.2089 -4.4247 -37.7696 -1.9247 -793.9036 -579.4075 -550.7451 47.6475 -111.6573 -80.8809 2.2581 -30.3661 -26.6855 -364.2666 -321.9996 -206.8569 -91.0634 63.3602 15.7228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF113 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.768895 RMSD=3.805e-09 Dipole=-1.1111565,-0.6764487,-1.5306839 Quadrupole=-2.0221071,-6.9569211,8.9790282,-1.2797919,1.492811,-10.6895995 PG=C01 [X(H19O9)] 0 0.0232561678 -2.3044700428 -0.6131232707 0 -0.1185699069 -3.1373572897 -1.0803871452 0 0.1947137697 -2.5394816067 0.3314098335 0 1.7477675005 0.5816870548 -0.5499987012 0 1.4066278028 -1.3570540174 -1.1139023056 0 -1.6582097344 -0.4135802153 1.5506612233 0 -1.9910051114 -0.4835659991 -0.1996343065 0 -2.8682569733 -0.7804030412 -0.4718145309 0 1.4370813325 1.4235335451 -0.0624406164 0 1.3481216389 1.1933392097 0.9268948055 0 -1.3622109315 -1.1953449816 -0.4593601662 0 0.4856201084 1.6541038099 -0.4214371296 0 2.1615318794 -0.7382648662 -1.2590674051 0 2.2139449682 -0.6065493273 -2.21457778 0 0.4243527348 -2.6388618499 2.0670454762 0 1.31537636 -2.3262951604 2.2702750951 0 -1.2472946974 -0.4470960233 2.4439338974 0 -1.953834457 -0.2999315613 3.0843756145 0 1.1622792101 0.8385598728 2.4382139532 0 1.7945603364 0.1519357797 2.6882003017 0 0.2780016676 0.4087669334 2.5022926079 0 -0.7920309051 2.3371868779 -3.6136300187 0 -1.5923422465 2.7705729189 -3.9377501885 0 -0.0783130086 2.9547593887 -3.8202665646 0 -0.8916842494 1.9309625068 -0.8883575919 0 -1.3694269371 1.0854568593 -0.7324079525 0 -0.8843252897 2.0717672549 -1.8619669505 0 -0.1669863344 -1.9048288859 2.3357058153 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:.0233,-2.3045,-.6131;-.1186,-3.1374,-1.0804;.1947,-2.5395,.3314;1.7478,.5817,-.55;1.4066,-1.3571,-1.1139;-1.6582,-.4136,1.5507;-1.991,-.4836,-.1996;-2.8683,-.7804,-.4718;1.4371,1.4235,-.0624;1.3481,1.1933,.9269;-1.3622,-1.1953,-.4594;.4856,1.6541,-.4214;2.1615,-.7383,-1.2591;2.2139,-.6065,-2.2146;.4244,-2.6389,2.067;1.3154,-2.3263,2.2703;-1.2473,-.4471,2.4439;-1.9538,-.2999,3.0844;1.1623,.8386,2.4382;1.7946,.1519,2.6882;.278,.4088,2.5023;-.792,2.3372,-3.6136;-1.5923,2.7706,-3.9377;-.0783,2.9548,-3.8203;-.8917,1.931,-.8884;-1.3694,1.0855,-.7324;-.8843,2.0718,-1.862;-.167,-1.9048,2.3357; 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/ CONF113 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 45 607.3760678906 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) -0.0251211158 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965480 0.000000 0.988317 1.564855 0.000000 3.362711 4.194737 3.595907 0.000000 1.749884 2.344532 2.226162 2.047701 0.000000 3.329378 4.088015 3.072354 4.123592 4.169325 0.000000 2.746618 3.365167 3.047321 3.903324 3.625297 1.783027 0.000000 3.271635 3.672380 3.622336 4.813427 4.361129 2.385201 0.965280 0.000000 4.024943 4.925240 4.171820 1.021246 2.972905 3.944352 3.925255 4.853953 0.000000 4.044947 4.993526 3.952076 1.647741 3.266922 3.465444 3.902672 4.861059 1.019651 0.000000 1.781382 2.388248 2.203641 3.583019 2.849744 2.176915 0.984616 1.562212 3.853843 3.869550 0.000000 3.990092 4.874152 4.270546 1.661211 3.224102 3.572184 3.279101 4.144617 1.042746 1.665597 3.396362 0.000000 2.728088 3.314579 3.105217 1.554430 0.986840 4.752938 4.293115 5.091200 2.574901 3.028393 3.642145 3.038706 0.000000 3.201048 3.623811 3.780949 2.097630 1.557724 5.404428 4.664411 5.375521 3.058831 3.722647 4.026954 3.363482 0.965969 0.000000 2.730568 3.232583 1.753580 4.355718 3.567397 3.091213 3.951847 4.554224 4.697168 4.103542 3.414422 4.962444 4.206315 5.066086 0.000000 3.159753 3.733760 2.249563 4.073974 3.521422 3.608121 4.519763 5.235611 4.417872 3.767435 3.987409 4.876206 3.961575 4.886600 0.965880 0.000000 3.796016 4.575190 3.304576 4.358030 4.530952 0.983824 2.746432 3.352641 4.121534 3.424707 3.000366 3.953275 5.041537 5.805802 2.782137 3.182582 0.000000 4.647425 5.363248 4.148574 5.261918 5.480488 1.566075 3.289350 3.703176 4.936709 4.217522 3.702681 4.696798 5.999489 6.748578 3.487310 3.931494 0.964895 0.000000 4.526220 5.461597 4.097069 3.055846 4.183056 3.211038 4.318502 5.228243 2.582825 1.563487 4.348075 3.049686 4.141832 4.984256 3.574180 3.173003 2.731115 3.379919 0.000000 4.479976 5.355536 3.918890 3.266926 4.108957 3.679052 4.803536 5.709362 3.051357 2.094284 4.656985 3.693194 4.063010 4.978797 3.170466 2.558497 3.109885 3.796262 0.966295 0.000000 4.139126 5.056467 3.662218 3.392137 4.179568 2.308846 3.639376 4.489809 2.991834 2.059755 3.746313 3.184677 4.360183 5.198809 3.082029 2.934373 1.749982 2.412917 0.985279 1.549346 0.000000 5.586834 6.069720 6.349717 4.349505 4.972942 5.914972 4.587979 4.888874 4.291229 5.148301 4.770042 3.505580 4.870924 4.433827 7.649230 7.798049 6.682333 7.291602 6.533761 7.153939 6.501406 0.000000 6.278484 6.726081 7.043861 5.236832 5.831401 6.345536 4.972108 5.123485 5.099995 5.899048 5.280214 4.234252 5.794726 5.372346 8.329863 8.542393 7.155302 7.672609 7.209267 7.888700 7.109885 0.966114 0.000000 6.160810 6.680003 6.891853 4.434038 5.302942 6.533655 5.346910 5.739979 4.331550 5.260500 5.492491 3.682630 5.021461 4.529415 8.136444 8.180868 7.223527 7.860323 6.722049 7.329640 6.825232 0.966172 1.529710 0.000000 4.341861 5.130541 4.759513 2.983578 4.017980 3.468898 2.740948 3.381102 2.522454 2.975896 3.190491 1.480416 4.072386 4.224069 5.599076 5.742153 4.109232 4.678425 4.059333 4.813794 3.896377 2.757183 3.239547 3.210268 0.000000 3.666797 4.417906 4.088817 3.162903 3.717241 2.746436 1.769757 2.407454 2.905106 3.185906 2.297099 1.965009 4.008865 4.230871 4.992508 5.278667 3.528850 4.102276 4.064891 4.752140 3.692590 3.194003 3.628157 3.833554 0.983584 0.000000 4.640557 5.322803 5.219085 3.296894 4.191048 4.292072 3.243119 3.742110 3.007895 3.678750 3.587437 2.031334 4.187722 4.110595 6.272145 6.423166 5.001720 5.588838 4.919446 5.618381 4.812830 1.774060 2.301846 2.294399 0.983766 1.576082 0.000000 2.981862 3.631964 2.133264 4.263371 3.830942 2.250303 3.431469 4.055042 4.404786 3.725446 3.121590 4.549037 4.439061 5.297117 0.980135 1.542503 1.817626 2.515756 3.050186 2.863948 2.361883 7.333483 7.952815 7.843434 5.062911 4.449831 5.826521 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:-.8525,-1.8551,-1.1921;-.9604,-2.5899,-1.8091;-1.7631,-1.5741,-.9301;.6402,-.7993,1.63;-.0278,-2.214,.3089;-1.2882,1.4453,-1.2418;.1003,.5995,-1.9738;.2286,.7005,-2.9252;.7823,.1833,1.8692;-.1352,.6251,1.9216;-.1781,-.3335,-1.8271;1.3007,.6213,1.0776;.3805,-2.2719,1.2054;1.2162,-2.7411,1.0843;-3.2302,-.7953,-.3679;-3.2955,-.9313,.5861;-2.062,1.7085,-.6942;-2.4152,2.5202,-1.0779;-1.5336,1.3233,1.9575;-2.2042,.6874,2.2399;-1.752,1.5266,1.0185;4.3816,-.0456,-.4561;4.9776,.4682,-1.0166;4.8424,-.1173,.3901;1.9752,1.2471,-.0822;1.3959,1.0204,-.8441;2.8351,.7969,-.2419;-2.9495,.1381,-.4703; 0.8918307 0.4847752 0.4770476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.07D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776327977432 -688.793326869400 -0.016998891968 -688.793390867709 -0.000063998309 -688.793403294613 -0.000012426904 -688.793409722289 -0.000006427676 -688.793409772383 -0.000000050094 -688.793409801406 -0.000000029022 -688.793409801484 -0.000000000078 -688.793409801590 -0.000000000106 -688.793409802 9 6.862961102550e+02 -2.828888687688e+03 8.464363048581e+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. PT2026.100S Tue Aug 1 14:14:42 2023 -19.17068 -19.14085 -19.13706 -19.13681 -19.13673 -19.13636 -19.13612 -19.12966 -19.12729 -1.07533 -1.03608 -1.03025 -1.03007 -1.02375 -1.01789 -1.01616 -1.00854 -1.00557 -0.57088 -0.56786 -0.55679 -0.54733 -0.54380 -0.54198 -0.54032 -0.53828 -0.53662 -0.53071 -0.44753 -0.44159 -0.42851 -0.42128 -0.40909 -0.40306 -0.39584 -0.39232 -0.38169 -0.34108 -0.33993 -0.33804 -0.33715 -0.33514 -0.33163 -0.33074 -0.32923 -0.00313 0.02409 0.04058 0.04146 0.05933 0.07075 0.08518 0.09525 0.10167 0.10482 0.11819 0.12403 0.13123 0.13599 0.13771 0.14054 0.14898 0.15466 0.15667 0.16619 0.17348 0.18254 0.18593 0.19308 0.20339 0.20376 0.21369 0.21520 0.21793 0.22274 0.22667 0.23690 0.24560 0.24588 0.25538 0.25827 0.26377 0.26837 0.27297 0.27880 0.28088 0.28248 0.29974 0.30365 0.30595 0.31594 0.31952 0.33541 0.33822 0.38638 0.40848 0.41310 0.42473 0.44093 0.45640 0.47407 0.48506 0.48924 0.49176 0.50172 0.50509 0.51663 0.51842 0.52822 0.53613 0.53990 0.54282 0.54779 0.56438 0.57018 0.57781 0.58297 0.59868 0.60388 0.61426 0.62695 0.63553 0.64752 0.65961 0.67449 0.68528 0.69954 0.70964 0.71206 0.72523 0.73881 0.75194 0.75591 0.76181 0.78107 0.80056 0.80442 0.81968 0.82748 0.83885 0.84895 0.85173 0.85802 0.87580 0.87791 0.88019 0.88745 0.89504 0.90397 0.90937 0.91635 0.92266 0.92469 0.92685 0.93322 0.94334 0.94955 0.96448 0.96941 0.97487 0.98214 0.98970 0.99955 1.00574 1.00949 1.02111 1.02549 1.02948 1.03640 1.04603 1.05162 1.06261 1.06694 1.07951 1.08505 1.09583 1.10126 1.11453 1.11865 1.13044 1.13867 1.14389 1.15380 1.16499 1.17301 1.18939 1.19585 1.20159 1.20839 1.21418 1.22373 1.23539 1.24508 1.25902 1.26776 1.27114 1.28948 1.29753 1.30434 1.31458 1.32742 1.33999 1.35607 1.37458 1.37981 1.39757 1.40036 1.40293 1.42303 1.44271 1.44618 1.45692 1.47548 1.48042 1.52130 1.52338 1.53213 1.55033 1.55716 1.56154 1.57337 1.58138 1.59714 1.60670 1.61401 1.62464 1.65460 1.67716 1.68357 1.69783 1.70464 1.71906 1.73367 1.74619 1.76506 1.77992 1.80179 1.81337 1.84064 1.86365 1.89070 1.92041 1.97739 2.01337 2.02323 2.06667 2.07062 2.16339 2.19641 2.21591 2.24666 2.25000 2.30285 2.32296 2.33851 2.35245 2.36900 2.67565 2.68751 2.70627 2.71830 2.72382 2.74125 2.77036 2.78229 2.79597 2.80313 2.80738 2.84339 2.85422 2.88300 2.90394 2.94291 2.96577 2.99290 3.01638 3.10025 3.11753 3.12020 3.13986 3.14505 3.15395 3.16033 3.18525 3.19692 3.21354 3.24502 3.25600 3.26620 3.28683 3.29091 3.30010 3.31649 3.34098 3.34784 3.36157 3.36785 3.37292 3.38543 3.38713 3.39390 3.40297 3.42754 3.42972 3.43100 3.45096 3.45674 3.46606 3.47059 3.48439 3.49250 3.50797 3.52001 3.52600 3.54224 3.54568 3.56495 3.58830 3.59707 3.61336 3.62403 3.67023 3.78523 3.81413 3.81991 3.84824 3.86232 3.87423 3.90623 3.93069 3.97785 4.00570 4.01514 4.02108 4.02601 4.03992 4.04890 4.07447 4.09169 4.11138 4.13823 4.15065 4.15597 4.18106 4.20057 4.20925 4.21097 4.22376 4.23361 4.26968 4.28924 4.31432 4.34905 4.35745 4.37092 4.40014 4.41981 4.44326 4.45168 4.55801 4.62071 4.63187 4.64095 4.64323 4.65279 4.65645 4.66445 4.72957 4.75998 4.81553 4.83154 4.83820 4.85834 4.85948 4.86902 4.89260 4.91456 4.92076 5.03857 5.04935 5.05311 5.07301 5.09754 5.10660 5.12502 5.13774 5.15211 5.16769 5.17985 5.18444 5.18902 5.21842 5.22412 5.22862 5.25086 5.27263 5.27656 5.29452 5.30299 5.31129 5.31521 5.31972 5.32858 5.34434 5.35730 5.37429 5.38359 5.38934 5.40081 5.41076 5.42099 5.42820 5.43249 5.45322 5.45592 5.46461 5.48054 5.49875 5.51908 5.54015 5.54380 5.54865 5.56499 5.57521 5.58197 5.58514 5.58776 5.59576 5.60428 5.61173 5.63951 5.65027 5.65876 5.67663 5.69574 5.70838 5.72127 5.72376 5.73976 5.76304 5.77501 5.79159 5.81083 5.84756 5.86901 5.88940 5.90398 5.95285 5.95899 6.73019 6.77285 6.91772 6.93091 6.94906 6.95836 6.97152 6.98189 6.98741 6.99493 6.99985 7.00400 7.01693 7.02633 7.04835 7.06494 7.08903 7.10460 7.17310 14.36695 14.37132 14.37574 14.37939 14.38281 14.38810 14.39403 14.39604 14.40104 14.40516 14.40703 14.41394 14.42026 14.42816 14.43047 14.43465 14.44162 14.44420 14.45237 14.46162 14.46680 14.47491 14.48152 14.48412 14.50487 14.51070 14.51430 14.63868 14.66269 14.66687 14.67423 14.68035 14.68459 14.68938 14.69739 14.84623 14.88335 15.04005 15.04263 15.04641 15.05241 15.05512 15.06311 15.06674 15.07183 49.95474 49.98348 50.01869 50.02010 50.02386 50.03738 50.05717 50.06684 50.09256 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 -0.776336 0.305582 0.493611 0.607945 0.502431 0.436631 -0.719095 0.305692 -0.886738 0.625004 0.432839 0.645162 -0.812084 0.299981 -0.722852 0.284256 -0.734817 0.309039 -0.776764 0.289735 0.471038 -0.628012 0.308294 0.305346 -0.976367 0.478025 0.505816 0.426639 1.00000 2.2932 -1.7809 -3.9191 4.8775 -19.5184 -48.5802 -44.0077 -4.8549 -3.3793 -5.6487 17.8503 -11.2114 -6.6389 -4.8549 -3.3793 -5.6487 181.6856 -24.1749 -55.1107 -14.1676 31.3852 22.1200 -3.9610 -4.2238 -36.4905 -2.0284 -814.1259 -576.7619 -545.2758 47.8223 -106.7992 -79.7717 2.5927 -30.3241 -25.4969 -361.3787 -319.9882 -203.4359 -88.8583 62.4554 15.4235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF113 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7934098 RMSD=4.322e-09 Dipole=-1.050316,-0.6375909,-1.4740098 Quadrupole=-1.9183553,-6.7387254,8.6570807,-1.1405937,1.4325237,-10.3243213 PG=C01 [X(H19O9)] 0 0.0232561678 -2.3044700428 -0.6131232707 0 -0.1185699069 -3.1373572897 -1.0803871452 0 0.1947137697 -2.5394816067 0.3314098335 0 1.7477675005 0.5816870548 -0.5499987012 0 1.4066278028 -1.3570540174 -1.1139023056 0 -1.6582097344 -0.4135802153 1.5506612233 0 -1.9910051114 -0.4835659991 -0.1996343065 0 -2.8682569733 -0.7804030412 -0.4718145309 0 1.4370813325 1.4235335451 -0.0624406164 0 1.3481216389 1.1933392097 0.9268948055 0 -1.3622109315 -1.1953449816 -0.4593601662 0 0.4856201084 1.6541038099 -0.4214371296 0 2.1615318794 -0.7382648662 -1.2590674051 0 2.2139449682 -0.6065493273 -2.21457778 0 0.4243527348 -2.6388618499 2.0670454762 0 1.31537636 -2.3262951604 2.2702750951 0 -1.2472946974 -0.4470960233 2.4439338974 0 -1.953834457 -0.2999315613 3.0843756145 0 1.1622792101 0.8385598728 2.4382139532 0 1.7945603364 0.1519357797 2.6882003017 0 0.2780016676 0.4087669334 2.5022926079 0 -0.7920309051 2.3371868779 -3.6136300187 0 -1.5923422465 2.7705729189 -3.9377501885 0 -0.0783130086 2.9547593887 -3.8202665646 0 -0.8916842494 1.9309625068 -0.8883575919 0 -1.3694269371 1.0854568593 -0.7324079525 0 -0.8843252897 2.0717672549 -1.8619669505 0 -0.1669863344 -1.9048288859 2.3357058153