Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF40 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1653,-1.2208,-.6566;-2.4219,-.3444,-.2802;-2.9832,-1.6642,-.9036;2.0354,1.0481,.5219;1.0608,-2.0999,-.0053;-1.0929,-1.8455,.5827;-2.5471,1.2233,.4231;-1.9791,1.7191,-.1817;1.262,1.7082,.7717;.6381,1.2289,1.4243;-1.9864,1.0859,1.2014;.7175,1.8783,-.0807;1.6795,-1.9524,-.7427;1.1266,-1.5163,-1.4162;3.0747,.1179,.1378;3.5387,-.1639,.9343;-.3682,-1.9786,1.2333;-.6453,-2.7145,1.7891;-.3803,.4846,2.2887;-.1641,.4949,3.2277;-.3589,-.4629,2.0056;-.1665,-.4728,-2.3216;-.9578,-.8058,-1.8416;-.3552,-.5946,-3.2579;-.1576,2.0223,-1.315;.2019,2.6617,-1.94;-.1382,1.1474,-1.774;2.5964,-.6924,-.1923; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228856/Gau-2986.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228856/" 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/ CONF40 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 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9877 0.9626 1.7539 1.7419 1.7228 1.047 1.4467 0.9738 0.983 0.9665 0.9691 1.0222 1.0256 1.5291 1.5199 0.9744 1.6526 0.9639 0.9971 0.963 1.7011 0.9636 0.9891 0.9836 0.9629 1.7104 0.9637 0.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 11 10 12 12 14 28 28 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.6049 101.8643 103.1764 122.4641 121.6121 98.1454 99.7053 99.022 103.6139 107.9135 107.3667 106.5176 103.3365 102.4657 101.7603 108.3216 105.4205 105.4791 105.8646 100.5944 114.8641 113.3472 106.8595 106.517 105.9043 100.2408 115.7431 112.0093 106.3805 106.186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 1 9 9 17 1 22 13 1 9 1 9 9 17 1 22 13 2 4 6 10 12 21 23 27 28 2 4 6 10 12 21 23 27 28 7 15 17 19 25 19 22 25 15 7 15 17 19 25 19 22 25 15 4 1 9 5 5 2 5 2 7 4 1 9 5 5 2 5 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2361 165.2662 177.7783 176.0636 171.4385 171.4917 172.5577 174.9245 180.5037 178.8878 181.6688 184.9223 176.9528 186.2179 191.1329 174.3239 181.0792 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 3 3 6 6 23 23 2 2 3 3 23 23 2 2 3 3 6 6 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 8 11 8 11 8 11 18 21 18 21 18 21 24 27 24 27 24 27 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 10 20 10 20 12 26 12 26 -125.1061 130.1993 104.6678 -0.0267 5.2013 -99.4933 110.8118 -9.1146 -8.316 -128.2425 -145.0539 95.0196 -113.497 7.5179 6.4461 127.461 143.5111 -95.4739 -58.433 54.0537 -172.3542 -59.8675 85.8372 -31.8301 -160.4153 81.9174 -81.3344 34.5064 164.5773 -79.5819 -50.9575 62.9743 55.1107 169.0425 -91.2722 146.1148 156.0629 33.45 90.3352 -149.4019 -156.7157 -36.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 639.3323474613 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= 1.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00223 0.00298 0.00340 0.00373 0.00514 0.00542 0.00744 0.00818 0.00925 0.01255 0.01510 0.01675 0.01943 0.02036 0.02371 0.02816 0.02992 0.03061 0.03254 0.03367 0.03502 0.04172 0.04637 0.04709 0.04907 0.05323 0.05829 0.06006 0.06431 0.06520 0.06649 0.06754 0.07300 0.07322 0.07459 0.07803 0.07968 0.08205 0.08564 0.09033 0.09766 0.10120 0.11001 0.11194 0.11485 0.12090 0.12518 0.12755 0.13966 0.14614 0.16576 0.17154 0.18209 0.21332 0.31022 0.39217 0.40952 0.43536 0.47026 0.47593 0.48200 0.49124 0.50220 0.50914 0.51964 0.52646 0.53382 0.54383 0.54687 0.54802 0.54861 0.54940 0.55194 0.55813 0.70889 0.84809 2.23271 -3.72842094e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 1.86690 1.82375 3.36989 3.36054 3.33887 1.95721 2.83548 1.84928 1.85994 1.84213 1.84347 1.92101 1.92299 2.96707 2.96153 1.84988 3.20665 1.82537 1.88008 1.82432 3.30972 1.82440 1.86603 1.86033 1.82427 3.30312 1.82471 1.86683 1.86416 1.79807 1.77837 2.13871 2.13277 1.69817 1.72485 1.70925 1.81290 1.87652 1.88273 1.87259 1.80464 1.82978 1.83281 1.93638 1.80033 1.85246 1.85425 1.75422 2.06535 2.03855 1.91722 1.87469 1.85534 1.76776 2.06052 2.03731 1.90177 1.87133 2.89883 3.08081 2.86682 3.10378 3.07949 2.92097 2.97746 2.92953 3.01435 3.14238 3.11782 3.16994 3.22899 3.06976 3.29040 3.35903 3.00403 3.18879 -2.21647 2.24267 1.77150 -0.05256 0.05784 -1.76621 2.09623 -0.06968 -0.00150 -2.16741 -2.39355 1.72373 -2.09176 0.08032 -0.01424 2.15784 2.37982 -1.73129 -1.02657 0.94546 -3.02227 -1.05024 1.58193 -0.57441 -2.70158 1.42527 -1.53662 0.59875 2.75225 -1.39558 -0.92436 1.10064 0.95218 2.97717 -1.59891 2.40693 2.69141 0.41407 1.58552 -2.43891 -2.69534 -0.43658 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 -0.00008 -0.00007 0.00003 -0.00016 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00007 -0.00000 -0.00001 -0.00000 0.00015 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00004 -0.00002 -0.00013 0.00003 -0.00015 0.00029 0.00014 0.00000 0.00001 0.00004 0.00003 0.00001 0.00000 0.00014 0.00018 -0.00010 -0.00006 0.00005 0.00001 0.00010 0.00040 -0.00019 0.00001 -0.00003 0.00000 0.00011 0.00030 -0.00014 -0.00007 0.00000 0.00012 -0.00005 -0.00017 0.00007 0.00006 -0.00006 -0.00012 0.00015 -0.00017 -0.00001 -0.00001 0.00003 0.00008 -0.00006 -0.00001 0.00006 0.00014 0.00017 0.00010 0.00007 0.00010 0.00007 -0.00019 -0.00023 0.00050 -0.00005 0.00055 0.00001 0.00041 -0.00014 -0.00026 0.00018 -0.00051 -0.00007 -0.00026 0.00018 -0.00010 -0.00012 -0.00014 -0.00015 -0.00008 0.00005 -0.00002 0.00012 0.00034 0.00020 0.00025 0.00011 0.00006 -0.00006 0.00014 0.00003 -0.00011 0.00011 -0.00037 -0.00014 -0.00004 -0.00030 0.00018 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00008 -0.00007 0.00003 -0.00016 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00007 -0.00000 -0.00001 -0.00000 0.00015 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00004 -0.00002 -0.00013 0.00003 -0.00015 0.00029 0.00014 0.00000 0.00001 0.00004 0.00003 0.00001 0.00000 0.00014 0.00018 -0.00010 -0.00006 0.00005 0.00001 0.00010 0.00040 -0.00019 0.00001 -0.00003 0.00000 0.00011 0.00031 -0.00014 -0.00007 0.00000 0.00012 -0.00005 -0.00017 0.00007 0.00006 -0.00006 -0.00012 0.00015 -0.00017 -0.00001 -0.00001 0.00003 0.00008 -0.00006 -0.00001 0.00006 0.00014 0.00017 0.00010 0.00007 0.00010 0.00007 -0.00019 -0.00023 0.00050 -0.00005 0.00055 0.00001 0.00041 -0.00014 -0.00026 0.00018 -0.00051 -0.00007 -0.00026 0.00018 -0.00010 -0.00012 -0.00014 -0.00015 -0.00008 0.00005 -0.00002 0.00012 0.00034 0.00020 0.00025 0.00011 0.00006 -0.00006 0.00014 0.00003 -0.00011 0.00011 -0.00037 -0.00014 -0.00004 -0.00030 0.00018 -0.00007 1.86690 1.82375 3.36981 3.36046 3.33880 1.95724 2.83532 1.84928 1.85993 1.84213 1.84346 1.92101 1.92300 2.96702 2.96147 1.84987 3.20657 1.82536 1.88007 1.82431 3.30987 1.82440 1.86601 1.86034 1.82427 3.30315 1.82471 1.86682 1.86413 1.79804 1.77825 2.13873 2.13262 1.69846 1.72499 1.70925 1.81291 1.87656 1.88275 1.87260 1.80464 1.82992 1.83298 1.93629 1.80027 1.85250 1.85426 1.75432 2.06575 2.03837 1.91723 1.87466 1.85535 1.76787 2.06083 2.03717 1.90170 1.87133 2.89896 3.08076 2.86665 3.10384 3.07956 2.92091 2.97734 2.92968 3.01418 3.14237 3.11781 3.16997 3.22907 3.06970 3.29039 3.35909 3.00417 3.18896 -2.21637 2.24273 1.77159 -0.05249 0.05764 -1.76644 2.09673 -0.06973 -0.00095 -2.16741 -2.39314 1.72359 -2.09201 0.08050 -0.01475 2.15776 2.37956 -1.73111 -1.02668 0.94533 -3.02240 -1.05039 1.58185 -0.57436 -2.70160 1.42538 -1.53628 0.59894 2.75250 -1.39546 -0.92430 1.10058 0.95232 2.97720 -1.59902 2.40704 2.69105 0.41393 1.58547 -2.43921 -2.69516 -0.43666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.000592 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.670198e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9879 0.9651 1.7833 1.7783 1.7669 1.0357 1.5005 0.9786 0.9842 0.9748 0.9755 1.0166 1.0176 1.5701 1.5672 0.9789 1.6969 0.9659 0.9949 0.9654 1.7514 0.9654 0.9875 0.9844 0.9654 1.7479 0.9656 0.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 6 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 11 10 12 12 14 28 28 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.8086 103.0216 101.8934 122.539 122.1988 97.2982 98.8265 97.933 103.8717 107.5165 107.8722 107.2913 103.3983 104.8385 105.012 110.9467 103.1514 106.1381 106.2409 100.5094 118.336 116.8005 109.8487 107.4117 106.3034 101.285 118.0593 116.729 108.9636 107.2193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 1 9 9 17 1 22 13 1 9 1 9 9 17 1 22 2 4 6 10 12 21 23 27 28 2 4 6 10 12 21 23 27 7 15 17 19 25 19 22 25 15 7 15 17 19 25 19 22 25 4 1 9 5 5 2 5 2 7 4 1 9 5 5 2 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5173 164.2568 177.8332 176.4419 167.3593 170.5956 167.85 172.7093 180.0451 178.6379 181.6245 185.0076 175.8844 188.526 192.4581 172.1181 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 3 3 6 6 23 23 2 2 3 3 23 23 2 2 3 3 6 6 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 8 11 8 11 8 11 18 21 18 21 18 21 24 27 24 27 24 27 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 10 20 10 20 12 26 12 -126.9943 128.4953 101.4992 -3.0112 3.3138 -101.1966 120.105 -3.9924 -0.0862 -124.1836 -137.14 98.7626 -119.849 4.6017 -0.8157 123.6351 136.3537 -99.1956 -58.8183 54.1707 -173.1631 -60.1742 90.6381 -32.9111 -154.789 81.6618 -88.0416 34.3056 157.6921 -79.9607 -52.9617 63.0619 54.5557 170.5793 -91.6107 137.9068 154.2067 23.7242 90.8435 -139.7391 -154.4318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0281282835 PCM SMD-Coulomb. 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4.768235 3.447967 0.000000 2.996441 2.144902 3.647067 3.872835 4.654325 3.756200 0.974814 0.000000 4.757396 4.312835 5.693640 1.035710 3.859689 4.343710 3.605101 3.106658 0.000000 4.280841 3.808127 5.192065 1.655252 3.586532 3.692329 3.124970 2.896872 1.016555 0.000000 2.981706 2.132881 3.638221 3.859917 4.376929 3.145615 0.975522 1.535541 3.095482 2.413235 0.000000 4.295267 3.819506 5.203846 1.659853 3.934425 4.257762 3.128643 2.425860 1.017604 1.638242 2.889228 0.000000 3.937366 4.379783 4.742535 3.266950 0.978594 3.066372 5.220202 4.931948 3.917436 3.897643 4.917408 3.908043 0.000000 3.413295 3.851875 4.210655 3.351354 1.536189 3.005693 4.746424 4.370121 3.842403 3.902721 4.616322 3.579758 0.978914 0.000000 5.611175 5.603642 6.560148 1.500470 3.074542 4.769798 5.596955 5.106894 2.534892 2.994907 5.103011 2.982276 2.686034 3.053053 0.000000 6.184706 6.187529 7.124799 2.054446 3.393643 5.112536 6.161386 5.772185 3.032585 3.324947 5.549935 3.688880 3.147147 3.723412 0.965942 0.000000 2.743367 3.064699 3.423918 4.049919 1.851363 0.984236 3.979627 4.249834 4.148191 3.450546 3.461248 4.286296 2.811684 3.058308 4.304124 4.484388 0.000000 3.287250 3.695562 3.767997 4.913646 2.493486 1.559543 4.696457 5.082009 5.034707 4.281596 4.165963 5.230241 3.463289 3.813436 5.064144 5.122151 0.965387 0.000000 3.824440 3.349750 4.610343 3.069891 3.655447 2.990337 2.842660 3.120451 2.583921 1.570106 1.895215 2.998750 4.306462 4.394509 4.131720 4.284010 2.716884 3.345323 0.000000 4.664831 4.193755 5.388344 3.617447 4.321555 3.688815 3.594571 3.952105 3.165069 2.182712 2.619264 3.751586 5.010634 5.218571 4.618658 4.587740 3.271572 3.702509 0.965433 0.000000 3.343297 3.111197 4.122359 3.276937 2.901814 2.159873 3.158659 3.470956 3.053240 2.119709 2.329190 3.395764 3.682634 3.855117 4.041843 4.174760 1.751427 2.367387 0.987462 1.574066 0.000000 2.739348 3.046761 3.415779 4.034664 3.068671 3.367868 3.948479 3.440755 4.126844 4.250216 4.204722 3.436760 2.811681 1.848207 4.268128 5.103562 3.881964 4.695930 4.755290 5.704062 4.416367 0.000000 1.778324 2.205120 2.433689 4.367526 3.019343 2.673609 3.419210 3.130081 4.327537 4.225594 3.714038 3.686593 3.069308 2.227010 4.747850 5.498354 3.369420 4.121580 4.406050 5.349953 3.996918 0.984446 0.000000 3.282745 3.677260 3.757886 4.896438 3.816670 4.116640 4.664443 4.141996 5.012253 5.194130 5.037736 4.265148 3.456828 2.488159 5.019055 5.875626 4.692212 5.436007 5.704930 6.656870 5.350851 0.965365 1.560331 0.000000 3.863202 3.382558 4.642934 3.070654 4.435454 4.455792 2.857214 1.913282 2.582045 2.997104 3.122536 1.567175 4.322241 3.658258 4.102407 4.949352 4.803872 5.753520 3.984115 4.855478 4.252024 2.716003 3.003635 3.338149 0.000000 4.707922 4.236582 5.427589 3.607517 5.241928 5.395465 3.631252 2.656983 3.162965 3.754215 3.973011 2.179369 5.004783 4.306414 4.559944 5.441415 5.745537 6.699034 4.863804 5.693721 5.186700 3.262169 3.699024 3.685577 0.965595 0.000000 3.364976 3.122347 4.138273 3.265345 3.879099 4.023169 3.149259 2.325254 3.037246 3.371926 3.446448 2.106696 3.686273 2.896559 4.000588 4.892689 4.440820 5.376046 4.224334 5.157486 4.263655 1.747936 2.167460 2.361072 0.987882 1.572593 0.000000 4.948223 5.089226 5.867332 1.980034 2.165084 4.058772 5.382781 4.956076 2.905707 3.162180 4.938852 3.174717 1.696884 2.167536 0.994897 1.567513 3.623041 4.365748 4.046430 4.631560 3.737804 3.628189 4.063118 4.368066 4.062809 4.628110 3.744819 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3199,1.2001,.0318;-2.4514,.2232,-.0341;-3.1982,1.5996,.0461;2.0975,-1.1519,-.0308;.9568,1.96,-.6109;-1.1351,1.5339,-1.2585;-2.2589,-1.5297,-.1449;-1.6837,-1.6663,.6302;1.3319,-1.8465,-.0944;.7704,-1.6093,-.908;-1.6421,-1.5499,-.9004;.7393,-1.7342,.7252;1.5203,2.0565,.1833;.914,1.836,.9196;3.1423,-.0828,.0986;3.6952,-.0428,-.6924;-.3472,1.5169,-1.8482;-.553,2.0988,-2.5905;-.1964,-1.1866,-2.0707;-.007,-1.5459,-2.9466;-.2127,-.2027,-2.1522;-.4373,1.2232,2.0216;-1.1987,1.327,1.4064;-.675,1.6957,2.8292;-.2656,-1.4847,1.9016;-.0829,-1.9407,2.7329;-.2949,-.5172,2.0991;2.6079,.7563,.1052; 0.7929174 0.6763600 0.6370942 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -8.92813842e-01 3.58412763e-01 -7.21499655e-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 0.001283837 -0.000666210 0.000061879 -0.000749862 0.000825281 0.000313800 -0.002045202 -0.001555220 -0.000773199 -0.002113980 0.001861683 0.000841112 -0.002522998 -0.000765610 0.002793766 -0.001183508 0.000267786 -0.001676488 -0.002677254 -0.000174888 -0.000092500 0.002929255 0.002380836 -0.003063665 -0.000596866 0.001291006 -0.000131565 0.000917789 0.000650788 -0.000883122 0.003177658 -0.000661836 0.003729616 0.001022240 -0.000361978 0.001318358 0.001890047 -0.001371694 -0.000874536 -0.001998555 0.001500251 -0.002638007 0.002229430 -0.000307923 -0.001124458 0.002129668 -0.000538494 0.001740911 0.002420726 -0.000012907 -0.000862748 -0.000232301 -0.002173002 0.001700911 -0.002417751 0.000943050 -0.000493441 -0.000047606 0.000530612 0.002269857 -0.000184265 -0.001273808 0.000107949 0.002350091 -0.000598099 0.001172311 -0.001359873 -0.000962332 0.001047014 -0.000046196 -0.000184494 -0.002765100 -0.002594569 0.000556408 0.000965034 0.000366140 0.001974593 -0.001231882 -0.000191612 -0.000902327 -0.001231251 0.000245517 -0.000271472 -0.000220555 0.003729616 0.001533175 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.775024875357 -688.775025430821 -0.000000555465 -688.775025430716 0.000000000106 -688.775025437201 -0.000000006485 -688.775025437335 -0.000000000134 -688.775025437 5 6.863580682820e+02 -2.890389831455e+03 8.766309843538e+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) PT31545.100S Tue Aug 1 13:04:30 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 -0.771264 0.407641 0.357462 0.523530 0.345170 0.409112 -0.626955 0.328063 -0.687391 0.492401 0.338389 0.492197 -0.666377 0.341850 -0.751127 0.330844 -0.729682 0.355013 -0.760735 0.360004 0.425414 -0.738082 0.414711 0.351036 -0.767979 0.358085 0.434610 0.434058 1.00000 -19.17812 -19.14381 -19.14336 -19.13687 -19.13652 -19.13634 -19.13531 -19.12293 -19.11944 -1.08321 -1.03788 -1.03463 -1.02904 -1.02272 -1.01902 -1.01805 -1.00534 -1.00072 -0.57820 -0.57705 -0.56060 -0.55682 -0.54852 -0.54350 -0.53979 -0.53554 -0.52929 -0.52598 -0.45590 -0.43968 -0.42467 -0.41555 -0.41379 -0.40418 -0.40203 -0.39237 -0.37809 -0.34633 -0.34240 -0.34092 -0.33804 -0.33275 -0.32988 -0.32457 -0.32097 0.00053 0.03898 0.04076 0.04749 0.06954 0.07282 0.09117 0.10027 0.10376 0.10770 0.12585 0.13048 0.13362 0.13973 0.14366 0.15215 0.15466 0.15990 0.17049 0.17626 0.18162 0.19350 0.20313 0.20736 0.21122 0.21962 0.22698 0.23144 0.23227 0.23933 0.24080 0.25248 0.25764 0.25896 0.26010 0.26770 0.27136 0.27631 0.27734 0.27957 0.28843 0.29830 0.30301 0.30404 0.31220 0.32739 0.35576 0.39174 0.41548 0.43104 0.44363 0.46082 0.47133 0.48336 0.49451 0.51349 0.52642 0.52708 0.53448 0.53863 0.54868 0.55908 0.57324 0.57583 0.57852 0.58917 0.60140 0.61381 0.61688 0.63667 0.64908 0.66942 0.67835 0.68763 0.91716 0.92237 0.93847 0.94658 0.95485 0.96178 0.98745 0.98982 0.99323 1.00496 1.01695 1.02460 1.04398 1.04804 1.04984 1.05925 1.06722 1.06943 1.08327 1.09418 1.10261 1.10874 1.12304 1.12719 1.13785 1.14139 1.18151 1.19776 1.20869 1.25264 1.25731 1.28087 1.28757 1.29081 1.29598 1.29985 1.30738 1.32429 1.35484 1.36339 1.36898 1.39575 1.40841 1.42374 1.44517 1.44865 1.46985 1.48436 1.49471 1.50730 1.51920 1.52686 1.55778 1.56202 1.58104 1.59380 1.59711 1.61529 1.64029 1.65292 1.65605 1.67748 1.69115 1.71574 1.74382 1.74681 1.77094 1.77535 1.78531 1.84587 1.86184 1.87291 1.88580 2.00632 2.03021 2.03055 2.03822 2.04436 2.05434 2.15730 2.16294 2.24567 2.25442 2.29911 2.30140 2.31191 2.34044 2.34587 2.36744 2.39148 2.40134 2.44336 2.45498 2.54998 2.55449 2.56991 2.59010 2.59587 2.61781 2.66907 2.67247 2.68476 2.69485 2.73972 2.74818 2.77313 2.79113 2.79898 2.83938 2.84735 2.86367 2.88732 3.05848 3.08260 3.09684 3.10342 3.11432 3.11950 3.12827 3.13569 3.14110 3.15147 3.15795 3.16338 3.16688 3.17416 3.19528 3.20526 3.27770 3.28152 3.29326 3.30027 3.30572 3.30981 3.32186 3.34436 3.36685 3.40337 3.53176 3.66701 3.69114 3.70311 3.70483 3.70934 3.73258 3.74317 3.75234 3.84736 3.87972 3.89648 3.90819 3.91669 3.92864 3.93499 3.93748 3.94700 3.97989 4.96084 4.98629 5.01240 5.02054 5.03130 5.03427 5.05259 5.07359 5.14216 5.34302 5.39638 5.39815 5.42835 5.44052 5.48748 5.50523 5.52935 5.63188 5.63535 5.64901 5.65427 5.66550 5.68659 5.70189 5.72107 5.73937 5.76632 49.85314 49.90503 49.91742 49.91990 49.92649 49.92856 49.93110 49.93981 49.96639 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 -0.758281 0.396120 0.359903 0.515283 0.348911 0.396479 -0.690339 0.354942 -0.635275 0.479627 0.356344 0.477724 -0.687954 0.348829 -0.749660 0.333776 -0.719119 0.357469 -0.747330 0.372906 0.403602 -0.721463 0.397459 0.355063 -0.758224 0.375286 0.412711 0.425213 1.00000 -8.27930167e-01 2.62058211e-01 -7.25336721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1044 0.6661 -1.8436 2.8759 -53.0222 -54.3052 -22.3887 -18.4271 -8.9247 -2.5136 -9.7835 -11.0665 20.8500 -18.4271 -8.9247 -2.5136 -4.4051 0.7997 -2.0461 -22.1009 33.4708 -24.6665 -8.4923 -1.9936 -1.1946 -0.1443 -908.6374 -838.9929 -336.9963 -147.3351 -114.3106 -94.5339 -37.2061 -19.5960 0.9338 -341.4873 -276.4307 -105.4769 -2.9173 -6.2993 -34.9169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7750254 9.688E-9 1.504E-5 -9.6299074,-3.9781085,13.6080159,11.4092023,9.0761213,-7.4997922 C01 [X(H19O9)] -0.8638549 -0.5062482 0.5269949 0.000032052 -0.000012376 0.000030617 -0.000010512 0.000001523 -0.000002132 -0.000013907 0.000005682 -0.000001779 0.000030669 -0.000007764 -0.000041765 -0.000014955 -0.000011683 0.000008297 -0.000018014 0.000009458 0.000010306 0.000034351 0.000020702 -0.000015158 -0.000014435 0.000007482 0.000006064 -0.000023570 -0.000021034 0.000024230 0.000000338 0.000001871 0.000014910 -0.000001771 0.000003023 -0.000003322 0.000009203 0.000011312 -0.000034036 0.000012978 0.000001536 0.000015224 -0.000014629 -0.000009635 -0.000006336 -0.000006081 -0.000004456 0.000017178 0.000004014 -0.000001236 -0.000010728 -0.000001175 -0.000002491 0.000013225 -0.000002863 -0.000000730 0.000001188 0.000012750 0.000003787 -0.000027010 0.000013596 0.000016898 -0.000000718 -0.000009419 0.000034564 0.000012732 -0.000015461 -0.000009645 -0.000015569 -0.000006589 0.000002954 -0.000004150 -0.000004287 -0.000017263 0.000004967 -0.000003201 -0.000025869 -0.000019659 0.000014747 -0.000007028 0.000005556 0.000002599 0.000016912 0.000022618 -0.000006427 -0.000006495 -0.000004750 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2341,-1.2097,-.6366;-2.4231,-.3113,-.2718;-3.0859,-1.607,-.8555;2.0319,1.1148,.5661;1.0225,-2.0469,.0123;-1.1316,-1.9121,.5764;-2.335,1.3149,.4133;-1.7123,1.7118,-.2231;1.2271,1.7296,.7824;.6206,1.2256,1.4239;-1.7778,1.1055,1.1861;.7038,1.8736,-.0784;1.6476,-1.8644,-.7182;1.0865,-1.4334,-1.3947;3.1401,.1749,.1919;3.6343,-.1048,.9733;-.3917,-2.066,1.2069;-.6199,-2.863,1.7016;-.4051,.4215,2.2995;-.3009,.4816,3.2574;-.3738,-.5356,2.0584;-.2109,-.5331,-2.355;-1.009,-.8521,-1.875;-.3621,-.7238,-3.2892;-.1962,1.9924,-1.3559;.0225,2.6987,-1.977;-.1581,1.1412,-1.8558;2.6541,-.6309,-.131; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF40 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2341,-1.2097,-.6366;-2.4231,-.3113,-.2718;-3.0859,-1.607,-.8555;2.0319,1.1148,.5661;1.0225,-2.0469,.0123;-1.1316,-1.9121,.5764;-2.335,1.3149,.4133;-1.7123,1.7118,-.2231;1.2271,1.7296,.7824;.6206,1.2256,1.4239;-1.7778,1.1055,1.1861;.7038,1.8736,-.0784;1.6476,-1.8644,-.7182;1.0865,-1.4334,-1.3947;3.1401,.1749,.1919;3.6343,-.1048,.9733;-.3917,-2.066,1.2069;-.6199,-2.863,1.7016;-.4051,.4215,2.2995;-.3009,.4816,3.2574;-.3738,-.5356,2.0584;-.2109,-.5331,-2.355;-1.009,-.8521,-1.875;-.3621,-.7238,-3.2892;-.1962,1.9924,-1.3559;.0225,2.6987,-1.977;-.1581,1.1412,-1.8558;2.6541,-.6309,-.131; Optimization basicity/ CONF40 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/CONF40/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 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9879 0.9651 1.7833 1.7783 1.7669 1.0357 1.5005 0.9786 0.9842 0.9748 0.9755 1.0166 1.0176 1.5701 1.5672 0.9789 1.6969 0.9659 0.9949 0.9654 1.7514 0.9654 0.9875 0.9844 0.9654 1.7479 0.9656 0.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 11 10 12 12 14 28 28 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.8086 103.0216 101.8934 122.539 122.1988 97.2982 98.8265 97.933 103.8717 107.5165 107.8722 107.2913 103.3983 104.8385 105.012 110.9467 103.1514 106.1381 106.2409 100.5094 118.336 116.8005 109.8487 107.4117 106.3034 101.285 118.0593 116.729 108.9636 107.2193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 1 9 9 17 1 22 13 1 9 1 9 9 17 1 22 13 2 4 6 10 12 21 23 27 28 2 4 6 10 12 21 23 27 28 7 15 17 19 25 19 22 25 15 7 15 17 19 25 19 22 25 15 4 1 9 5 5 2 5 2 7 4 1 9 5 5 2 5 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5173 164.2568 177.8332 176.4419 167.3593 170.5956 167.85 172.7093 180.0451 178.6379 181.6245 185.0076 175.8844 188.526 192.4581 172.1181 182.7041 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 3 3 6 6 23 23 2 2 3 3 23 23 2 2 3 3 6 6 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 8 11 8 11 8 11 18 21 18 21 18 21 24 27 24 27 24 27 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 10 20 10 20 12 26 12 26 -126.9943 128.4953 101.4992 -3.0112 3.3138 -101.1966 120.105 -3.9924 -0.0862 -124.1836 -137.14 98.7626 -119.849 4.6017 -0.8157 123.6351 136.3537 -99.1956 -58.8183 54.1707 -173.1631 -60.1742 90.6381 -32.9111 -154.789 81.6618 -88.0416 34.3056 157.6921 -79.9607 -52.9617 63.0619 54.5557 170.5793 -91.6107 137.9068 154.2067 23.7242 90.8435 -139.7391 -154.4318 -25.0143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00142 0.00145 0.00154 0.00199 0.00283 0.00343 0.00412 0.00437 0.00549 0.00626 0.00752 0.00785 0.00832 0.00992 0.01084 0.01146 0.01160 0.01194 0.01209 0.01243 0.01455 0.01595 0.01611 0.01655 0.01684 0.01714 0.01752 0.01883 0.02012 0.02115 0.02192 0.02382 0.02637 0.02774 0.02818 0.02837 0.03205 0.03220 0.03860 0.04427 0.05056 0.05692 0.05803 0.05961 0.06107 0.06314 0.06559 0.06883 0.07081 0.07657 0.08197 0.09472 0.12620 0.14756 0.30836 0.33593 0.36606 0.37580 0.42101 0.42902 0.43599 0.43737 0.44621 0.45399 0.45411 0.45974 0.47167 0.48744 0.52422 0.52552 0.52625 0.52666 0.52682 0.52718 0.63822 0.96720 1.87495 Angle between quadratic step and forces= 63.41 degrees. 1 2 3 0.00117389 0.00000135 0.00000000 0.00000103 0.00000043 0.00000043 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 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 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 1.86690 1.82375 3.36989 3.36054 3.33887 1.95721 2.83548 1.84928 1.85994 1.84213 1.84347 1.92101 1.92299 2.96707 2.96153 1.84988 3.20665 1.82537 1.88008 1.82432 3.30972 1.82440 1.86603 1.86033 1.82427 3.30312 1.82471 1.86683 1.86416 1.79807 1.77837 2.13871 2.13277 1.69817 1.72485 1.70925 1.81290 1.87652 1.88273 1.87259 1.80464 1.82978 1.83281 1.93638 1.80033 1.85246 1.85425 1.75422 2.06535 2.03855 1.91722 1.87469 1.85534 1.76776 2.06052 2.03731 1.90177 1.87133 2.89883 3.08081 2.86682 3.10378 3.07949 2.92097 2.97746 2.92953 3.01435 3.14238 3.11782 3.16994 3.22899 3.06976 3.29040 3.35903 3.00403 3.18879 -2.21647 2.24267 1.77150 -0.05256 0.05784 -1.76621 2.09623 -0.06968 -0.00150 -2.16741 -2.39355 1.72373 -2.09176 0.08032 -0.01424 2.15784 2.37982 -1.73129 -1.02657 0.94546 -3.02227 -1.05024 1.58193 -0.57441 -2.70158 1.42527 -1.53662 0.59875 2.75225 -1.39558 -0.92436 1.10064 0.95218 2.97717 -1.59891 2.40693 2.69141 0.41407 1.58552 -2.43891 -2.69534 -0.43658 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 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0.00059 0.00019 -0.00039 -0.00065 -0.00018 -0.00018 0.00043 0.00012 0.00082 0.00018 0.00026 0.00064 -0.00036 0.00043 0.00013 0.00211 0.00193 0.00106 0.00087 -0.00111 -0.00129 0.00279 0.00006 0.00175 -0.00099 0.00223 -0.00050 -0.00046 0.00187 -0.00262 -0.00030 -0.00133 0.00099 -0.00057 -0.00051 -0.00081 -0.00075 0.00063 0.00078 0.00086 0.00101 0.00203 0.00073 0.00151 0.00021 0.00019 0.00050 0.00075 0.00106 -0.00048 0.00037 -0.00128 -0.00044 -0.00125 -0.00343 -0.00041 -0.00258 1.86688 1.82378 3.36925 3.36080 3.33931 1.95736 2.83484 1.84933 1.85996 1.84204 1.84345 1.92106 1.92309 2.96644 2.96112 1.84988 3.20621 1.82535 1.88012 1.82431 3.31086 1.82442 1.86590 1.86032 1.82426 3.30401 1.82470 1.86671 1.86401 1.79867 1.77742 2.13932 2.13057 1.70033 1.72583 1.70889 1.81302 1.87687 1.88260 1.87276 1.80482 1.83046 1.83334 1.93679 1.79991 1.85261 1.85430 1.75386 2.06759 2.03772 1.91762 1.87467 1.85537 1.76803 2.06216 2.03559 1.90177 1.87134 2.89878 3.08059 2.86633 3.10436 3.07968 2.92058 2.97681 2.92936 3.01416 3.14281 3.11794 3.17076 3.22917 3.07002 3.29104 3.35866 3.00446 3.18892 -2.21436 2.24459 1.77255 -0.05168 0.05673 -1.76750 2.09902 -0.06962 0.00024 -2.16840 -2.39131 1.72323 -2.09222 0.08218 -0.01686 2.15754 2.37849 -1.73030 -1.02715 0.94494 -3.02308 -1.05099 1.58257 -0.57363 -2.70071 1.42628 -1.53459 0.59947 2.75375 -1.39537 -0.92417 1.10114 0.95292 2.97823 -1.59939 2.40730 2.69013 0.41363 1.58427 -2.44233 -2.69575 -0.43917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.005381 0.001174 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.232339e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.6430159523 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) -0.0281294973 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987919 0.000000 0.965084 1.568052 0.000000 5.004854 4.752185 5.968364 0.000000 3.424503 3.868518 4.222073 3.364781 0.000000 1.783270 2.224844 2.441886 4.378344 2.230881 0.000000 2.736130 1.766854 3.272802 4.374235 4.768235 3.447967 0.000000 2.996441 2.144902 3.647067 3.872835 4.654325 3.756200 0.974814 0.000000 4.757396 4.312835 5.693640 1.035710 3.859689 4.343710 3.605101 3.106658 0.000000 4.280841 3.808127 5.192065 1.655252 3.586532 3.692329 3.124970 2.896872 1.016555 0.000000 2.981706 2.132881 3.638221 3.859917 4.376929 3.145615 0.975522 1.535541 3.095482 2.413235 0.000000 4.295267 3.819506 5.203846 1.659853 3.934425 4.257762 3.128643 2.425860 1.017604 1.638242 2.889228 0.000000 3.937366 4.379783 4.742535 3.266950 0.978594 3.066372 5.220202 4.931948 3.917436 3.897643 4.917408 3.908043 0.000000 3.413295 3.851875 4.210655 3.351354 1.536189 3.005693 4.746424 4.370121 3.842403 3.902721 4.616322 3.579758 0.978914 0.000000 5.611175 5.603642 6.560148 1.500470 3.074542 4.769798 5.596955 5.106894 2.534892 2.994907 5.103011 2.982276 2.686034 3.053053 0.000000 6.184706 6.187529 7.124799 2.054446 3.393643 5.112536 6.161386 5.772185 3.032585 3.324947 5.549935 3.688880 3.147147 3.723412 0.965942 0.000000 2.743367 3.064699 3.423918 4.049919 1.851363 0.984236 3.979627 4.249834 4.148191 3.450546 3.461248 4.286296 2.811684 3.058308 4.304124 4.484388 0.000000 3.287250 3.695562 3.767997 4.913646 2.493486 1.559543 4.696457 5.082009 5.034707 4.281596 4.165963 5.230241 3.463289 3.813436 5.064144 5.122151 0.965387 0.000000 3.824440 3.349750 4.610343 3.069891 3.655447 2.990337 2.842660 3.120451 2.583921 1.570106 1.895215 2.998750 4.306462 4.394509 4.131720 4.284010 2.716884 3.345323 0.000000 4.664831 4.193755 5.388344 3.617447 4.321555 3.688815 3.594571 3.952105 3.165069 2.182712 2.619264 3.751586 5.010634 5.218571 4.618658 4.587740 3.271572 3.702509 0.965433 0.000000 3.343297 3.111197 4.122359 3.276937 2.901814 2.159873 3.158659 3.470956 3.053240 2.119709 2.329190 3.395764 3.682634 3.855117 4.041843 4.174760 1.751427 2.367387 0.987462 1.574066 0.000000 2.739348 3.046761 3.415779 4.034664 3.068671 3.367868 3.948479 3.440755 4.126844 4.250216 4.204722 3.436760 2.811681 1.848207 4.268128 5.103562 3.881964 4.695930 4.755290 5.704062 4.416367 0.000000 1.778324 2.205120 2.433689 4.367526 3.019343 2.673609 3.419210 3.130081 4.327537 4.225594 3.714038 3.686593 3.069308 2.227010 4.747850 5.498354 3.369420 4.121580 4.406050 5.349953 3.996918 0.984446 0.000000 3.282745 3.677260 3.757886 4.896438 3.816670 4.116640 4.664443 4.141996 5.012253 5.194130 5.037736 4.265148 3.456828 2.488159 5.019055 5.875626 4.692212 5.436007 5.704930 6.656870 5.350851 0.965365 1.560331 0.000000 3.863202 3.382558 4.642934 3.070654 4.435454 4.455792 2.857214 1.913282 2.582045 2.997104 3.122536 1.567175 4.322241 3.658258 4.102407 4.949352 4.803872 5.753520 3.984115 4.855478 4.252024 2.716003 3.003635 3.338149 0.000000 4.707922 4.236582 5.427589 3.607517 5.241928 5.395465 3.631252 2.656983 3.162965 3.754215 3.973011 2.179369 5.004783 4.306414 4.559944 5.441415 5.745537 6.699034 4.863804 5.693721 5.186700 3.262169 3.699024 3.685577 0.965595 0.000000 3.364976 3.122347 4.138273 3.265345 3.879099 4.023169 3.149259 2.325254 3.037246 3.371926 3.446448 2.106696 3.686273 2.896559 4.000588 4.892689 4.440820 5.376046 4.224334 5.157486 4.263655 1.747936 2.167460 2.361072 0.987882 1.572593 0.000000 4.948223 5.089226 5.867332 1.980034 2.165084 4.058772 5.382781 4.956076 2.905707 3.162180 4.938852 3.174717 1.696884 2.167536 0.994897 1.567513 3.623041 4.365748 4.046430 4.631560 3.737804 3.628189 4.063118 4.368066 4.062809 4.628110 3.744819 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3199,1.2001,.0318;-2.4514,.2232,-.0341;-3.1982,1.5996,.0461;2.0975,-1.1519,-.0308;.9568,1.96,-.6109;-1.1351,1.5339,-1.2585;-2.2589,-1.5297,-.1449;-1.6837,-1.6663,.6302;1.3319,-1.8465,-.0944;.7704,-1.6093,-.908;-1.6421,-1.5499,-.9004;.7393,-1.7342,.7252;1.5203,2.0565,.1833;.914,1.836,.9196;3.1423,-.0828,.0986;3.6952,-.0428,-.6924;-.3472,1.5169,-1.8482;-.553,2.0988,-2.5905;-.1964,-1.1866,-2.0707;-.007,-1.5459,-2.9466;-.2127,-.2027,-2.1522;-.4373,1.2232,2.0216;-1.1987,1.327,1.4064;-.675,1.6957,2.8292;-.2656,-1.4847,1.9016;-.0829,-1.9407,2.7329;-.2949,-.5172,2.0991;2.6079,.7563,.1052; 0.7929174 0.6763600 0.6370942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775025437324 -688.775025437 1 6.863580301089e+02 -2.890389842760e+03 8.766310338320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.24D+00 1.40D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.29D-02 1.24D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.97D-05 5.22D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.46D-08 2.50D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.60D-11 6.15D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.87D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.367 -0.090 96.750 -0.649 -0.089 97.704 89.126 -0.807 89.464 -0.965 -0.293 92.750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9095.500S Tue Aug 1 13:23:34 2023 -19.17812 -19.14381 -19.14336 -19.13687 -19.13652 -19.13634 -19.13530 -19.12293 -19.11944 -1.08321 -1.03788 -1.03463 -1.02904 -1.02272 -1.01902 -1.01805 -1.00534 -1.00072 -0.57820 -0.57705 -0.56060 -0.55682 -0.54852 -0.54350 -0.53978 -0.53554 -0.52929 -0.52598 -0.45590 -0.43968 -0.42467 -0.41555 -0.41379 -0.40418 -0.40203 -0.39237 -0.37809 -0.34633 -0.34240 -0.34092 -0.33803 -0.33275 -0.32988 -0.32457 -0.32097 0.00053 0.03898 0.04076 0.04749 0.06954 0.07282 0.09117 0.10027 0.10376 0.10770 0.12585 0.13048 0.13362 0.13973 0.14367 0.15215 0.15466 0.15990 0.17049 0.17626 0.18162 0.19350 0.20313 0.20736 0.21122 0.21962 0.22698 0.23144 0.23227 0.23933 0.24080 0.25248 0.25764 0.25896 0.26010 0.26770 0.27136 0.27631 0.27734 0.27957 0.28843 0.29830 0.30301 0.30404 0.31220 0.32739 0.35576 0.39174 0.41548 0.43104 0.44363 0.46082 0.47133 0.48336 0.49451 0.51349 0.52642 0.52708 0.53448 0.53863 0.54868 0.55908 0.57324 0.57583 0.57852 0.58917 0.60140 0.61381 0.61688 0.63667 0.64908 0.66942 0.67835 0.68763 0.91716 0.92237 0.93847 0.94658 0.95485 0.96178 0.98745 0.98982 0.99323 1.00496 1.01695 1.02460 1.04398 1.04804 1.04984 1.05925 1.06722 1.06943 1.08327 1.09418 1.10261 1.10874 1.12304 1.12719 1.13785 1.14139 1.18151 1.19776 1.20869 1.25264 1.25731 1.28087 1.28757 1.29081 1.29598 1.29985 1.30738 1.32429 1.35484 1.36339 1.36898 1.39576 1.40841 1.42374 1.44517 1.44865 1.46985 1.48436 1.49471 1.50730 1.51920 1.52686 1.55778 1.56202 1.58104 1.59380 1.59711 1.61529 1.64029 1.65292 1.65605 1.67748 1.69115 1.71574 1.74382 1.74681 1.77094 1.77535 1.78531 1.84587 1.86184 1.87291 1.88580 2.00632 2.03021 2.03055 2.03822 2.04437 2.05434 2.15730 2.16294 2.24567 2.25442 2.29911 2.30140 2.31191 2.34044 2.34587 2.36744 2.39148 2.40134 2.44336 2.45498 2.54998 2.55449 2.56991 2.59010 2.59587 2.61781 2.66907 2.67247 2.68476 2.69485 2.73972 2.74818 2.77313 2.79113 2.79898 2.83938 2.84735 2.86367 2.88732 3.05848 3.08260 3.09684 3.10342 3.11432 3.11950 3.12827 3.13569 3.14110 3.15147 3.15795 3.16338 3.16688 3.17416 3.19528 3.20526 3.27770 3.28152 3.29326 3.30027 3.30572 3.30981 3.32186 3.34436 3.36685 3.40337 3.53176 3.66701 3.69115 3.70311 3.70483 3.70934 3.73258 3.74317 3.75234 3.84736 3.87972 3.89649 3.90819 3.91669 3.92864 3.93499 3.93748 3.94700 3.97989 4.96084 4.98629 5.01240 5.02054 5.03130 5.03427 5.05259 5.07359 5.14216 5.34302 5.39638 5.39815 5.42835 5.44052 5.48748 5.50523 5.52935 5.63188 5.63535 5.64901 5.65427 5.66550 5.68659 5.70189 5.72107 5.73937 5.76632 49.85314 49.90503 49.91742 49.91990 49.92649 49.92856 49.93110 49.93981 49.96639 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 -0.758280 0.396119 0.359903 0.515283 0.348911 0.396478 -0.690340 0.354942 -0.635276 0.479627 0.356344 0.477724 -0.687954 0.348829 -0.749659 0.333775 -0.719118 0.357469 -0.747330 0.372906 0.403601 -0.721462 0.397459 0.355063 -0.758224 0.375286 0.412711 0.425213 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 -0.002258 0.020946 0.837358 0.009785 0.009329 0.034829 0.029178 0.031060 0.029773 1.00000 -8.27927265e-01 2.62059101e-01 -7.25335896e-01 9.63667890e+01 -8.99015152e-02 9.67496765e+01 -6.48636025e-01 -8.87330221e-02 9.77038927e+01 -26.1300 -11.0463 -0.0009 -0.0004 0.0009 8.7366 51.1383 52.5029 65.5107 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 50.6618 52.3124 65.4454 72.4932 73.9885 76.3636 99.7331 121.1768 160.2378 177.3077 178.4653 183.5005 199.3675 206.0829 216.3439 218.2978 243.6909 255.4072 274.6082 279.2321 287.8424 291.2433 302.7115 310.0359 321.2686 343.2661 372.8512 408.3963 434.4669 441.5095 485.4981 508.9780 519.5258 533.1981 570.2860 590.2221 629.2134 670.8779 675.7552 705.2055 709.9353 749.9893 793.3991 799.0847 841.5306 890.6083 937.4184 1018.7270 1354.4950 1595.3058 1603.4976 1605.9929 1608.7935 1614.8581 1631.1232 1638.8652 1663.1000 1709.7624 1730.1583 2432.2156 2730.5800 2872.3281 3194.2844 3313.5708 3334.0056 3349.5011 3405.6247 3444.5461 3524.9889 3550.3378 3591.7494 3634.3855 3818.8186 3824.5249 3827.0941 3829.3063 3830.0169 3832.6732 5.9912 5.6288 6.2053 6.1525 5.0358 6.1674 6.6193 6.1506 3.9615 3.8359 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF40 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 45 638.6430159523 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) -0.0281294973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987919 0.000000 0.965084 1.568052 0.000000 5.004854 4.752185 5.968364 0.000000 3.424503 3.868518 4.222073 3.364781 0.000000 1.783270 2.224844 2.441886 4.378344 2.230881 0.000000 2.736130 1.766854 3.272802 4.374235 4.768235 3.447967 0.000000 2.996441 2.144902 3.647067 3.872835 4.654325 3.756200 0.974814 0.000000 4.757396 4.312835 5.693640 1.035710 3.859689 4.343710 3.605101 3.106658 0.000000 4.280841 3.808127 5.192065 1.655252 3.586532 3.692329 3.124970 2.896872 1.016555 0.000000 2.981706 2.132881 3.638221 3.859917 4.376929 3.145615 0.975522 1.535541 3.095482 2.413235 0.000000 4.295267 3.819506 5.203846 1.659853 3.934425 4.257762 3.128643 2.425860 1.017604 1.638242 2.889228 0.000000 3.937366 4.379783 4.742535 3.266950 0.978594 3.066372 5.220202 4.931948 3.917436 3.897643 4.917408 3.908043 0.000000 3.413295 3.851875 4.210655 3.351354 1.536189 3.005693 4.746424 4.370121 3.842403 3.902721 4.616322 3.579758 0.978914 0.000000 5.611175 5.603642 6.560148 1.500470 3.074542 4.769798 5.596955 5.106894 2.534892 2.994907 5.103011 2.982276 2.686034 3.053053 0.000000 6.184706 6.187529 7.124799 2.054446 3.393643 5.112536 6.161386 5.772185 3.032585 3.324947 5.549935 3.688880 3.147147 3.723412 0.965942 0.000000 2.743367 3.064699 3.423918 4.049919 1.851363 0.984236 3.979627 4.249834 4.148191 3.450546 3.461248 4.286296 2.811684 3.058308 4.304124 4.484388 0.000000 3.287250 3.695562 3.767997 4.913646 2.493486 1.559543 4.696457 5.082009 5.034707 4.281596 4.165963 5.230241 3.463289 3.813436 5.064144 5.122151 0.965387 0.000000 3.824440 3.349750 4.610343 3.069891 3.655447 2.990337 2.842660 3.120451 2.583921 1.570106 1.895215 2.998750 4.306462 4.394509 4.131720 4.284010 2.716884 3.345323 0.000000 4.664831 4.193755 5.388344 3.617447 4.321555 3.688815 3.594571 3.952105 3.165069 2.182712 2.619264 3.751586 5.010634 5.218571 4.618658 4.587740 3.271572 3.702509 0.965433 0.000000 3.343297 3.111197 4.122359 3.276937 2.901814 2.159873 3.158659 3.470956 3.053240 2.119709 2.329190 3.395764 3.682634 3.855117 4.041843 4.174760 1.751427 2.367387 0.987462 1.574066 0.000000 2.739348 3.046761 3.415779 4.034664 3.068671 3.367868 3.948479 3.440755 4.126844 4.250216 4.204722 3.436760 2.811681 1.848207 4.268128 5.103562 3.881964 4.695930 4.755290 5.704062 4.416367 0.000000 1.778324 2.205120 2.433689 4.367526 3.019343 2.673609 3.419210 3.130081 4.327537 4.225594 3.714038 3.686593 3.069308 2.227010 4.747850 5.498354 3.369420 4.121580 4.406050 5.349953 3.996918 0.984446 0.000000 3.282745 3.677260 3.757886 4.896438 3.816670 4.116640 4.664443 4.141996 5.012253 5.194130 5.037736 4.265148 3.456828 2.488159 5.019055 5.875626 4.692212 5.436007 5.704930 6.656870 5.350851 0.965365 1.560331 0.000000 3.863202 3.382558 4.642934 3.070654 4.435454 4.455792 2.857214 1.913282 2.582045 2.997104 3.122536 1.567175 4.322241 3.658258 4.102407 4.949352 4.803872 5.753520 3.984115 4.855478 4.252024 2.716003 3.003635 3.338149 0.000000 4.707922 4.236582 5.427589 3.607517 5.241928 5.395465 3.631252 2.656983 3.162965 3.754215 3.973011 2.179369 5.004783 4.306414 4.559944 5.441415 5.745537 6.699034 4.863804 5.693721 5.186700 3.262169 3.699024 3.685577 0.965595 0.000000 3.364976 3.122347 4.138273 3.265345 3.879099 4.023169 3.149259 2.325254 3.037246 3.371926 3.446448 2.106696 3.686273 2.896559 4.000588 4.892689 4.440820 5.376046 4.224334 5.157486 4.263655 1.747936 2.167460 2.361072 0.987882 1.572593 0.000000 4.948223 5.089226 5.867332 1.980034 2.165084 4.058772 5.382781 4.956076 2.905707 3.162180 4.938852 3.174717 1.696884 2.167536 0.994897 1.567513 3.623041 4.365748 4.046430 4.631560 3.737804 3.628189 4.063118 4.368066 4.062809 4.628110 3.744819 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3199,1.2001,.0318;-2.4514,.2232,-.0341;-3.1982,1.5996,.0461;2.0975,-1.1519,-.0308;.9568,1.96,-.6109;-1.1351,1.5339,-1.2585;-2.2589,-1.5297,-.1449;-1.6837,-1.6663,.6302;1.3319,-1.8465,-.0944;.7704,-1.6093,-.908;-1.6421,-1.5499,-.9004;.7393,-1.7342,.7252;1.5203,2.0565,.1833;.914,1.836,.9196;3.1423,-.0828,.0986;3.6952,-.0428,-.6924;-.3472,1.5169,-1.8482;-.553,2.0988,-2.5905;-.1964,-1.1866,-2.0707;-.007,-1.5459,-2.9466;-.2127,-.2027,-2.1522;-.4373,1.2232,2.0216;-1.1987,1.327,1.4064;-.675,1.6957,2.8292;-.2656,-1.4847,1.9016;-.0829,-1.9407,2.7329;-.2949,-.5172,2.0991;2.6079,.7563,.1052; 0.7929174 0.6763600 0.6370942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775025437352 -688.775025437312 0.000000000040 -688.775025437 2 6.863580542703e+02 -2.890389888622e+03 8.766310555323e+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. PT275S Tue Aug 1 13:24:14 2023 -19.17812 -19.14381 -19.14336 -19.13687 -19.13652 -19.13634 -19.13531 -19.12293 -19.11944 -1.08321 -1.03788 -1.03463 -1.02904 -1.02272 -1.01902 -1.01805 -1.00534 -1.00072 -0.57820 -0.57705 -0.56060 -0.55682 -0.54852 -0.54350 -0.53978 -0.53554 -0.52929 -0.52598 -0.45590 -0.43968 -0.42467 -0.41555 -0.41379 -0.40418 -0.40203 -0.39237 -0.37809 -0.34633 -0.34240 -0.34092 -0.33804 -0.33275 -0.32988 -0.32457 -0.32097 0.00053 0.03898 0.04076 0.04749 0.06954 0.07282 0.09117 0.10027 0.10376 0.10770 0.12585 0.13048 0.13362 0.13973 0.14366 0.15215 0.15466 0.15990 0.17049 0.17626 0.18162 0.19350 0.20313 0.20736 0.21122 0.21962 0.22698 0.23144 0.23227 0.23933 0.24080 0.25248 0.25764 0.25896 0.26010 0.26770 0.27136 0.27631 0.27734 0.27957 0.28843 0.29830 0.30301 0.30404 0.31220 0.32739 0.35576 0.39174 0.41548 0.43104 0.44363 0.46082 0.47133 0.48336 0.49451 0.51349 0.52642 0.52708 0.53448 0.53863 0.54868 0.55908 0.57324 0.57583 0.57852 0.58917 0.60140 0.61381 0.61688 0.63667 0.64908 0.66942 0.67835 0.68763 0.91716 0.92237 0.93847 0.94658 0.95485 0.96178 0.98745 0.98982 0.99323 1.00496 1.01695 1.02460 1.04398 1.04804 1.04984 1.05925 1.06722 1.06943 1.08327 1.09418 1.10261 1.10874 1.12304 1.12719 1.13785 1.14139 1.18151 1.19776 1.20869 1.25264 1.25731 1.28087 1.28757 1.29081 1.29598 1.29985 1.30738 1.32429 1.35484 1.36339 1.36898 1.39575 1.40841 1.42374 1.44517 1.44865 1.46985 1.48436 1.49471 1.50730 1.51920 1.52686 1.55778 1.56202 1.58104 1.59380 1.59711 1.61529 1.64029 1.65292 1.65605 1.67748 1.69115 1.71574 1.74382 1.74681 1.77094 1.77535 1.78531 1.84587 1.86184 1.87291 1.88580 2.00632 2.03021 2.03055 2.03822 2.04436 2.05434 2.15730 2.16294 2.24567 2.25442 2.29911 2.30140 2.31191 2.34044 2.34587 2.36744 2.39148 2.40134 2.44336 2.45498 2.54998 2.55449 2.56991 2.59010 2.59587 2.61781 2.66907 2.67247 2.68476 2.69485 2.73972 2.74818 2.77313 2.79113 2.79898 2.83938 2.84735 2.86367 2.88732 3.05848 3.08260 3.09684 3.10342 3.11432 3.11950 3.12827 3.13569 3.14110 3.15147 3.15795 3.16338 3.16688 3.17416 3.19528 3.20526 3.27770 3.28152 3.29326 3.30027 3.30572 3.30981 3.32186 3.34436 3.36685 3.40337 3.53176 3.66701 3.69114 3.70311 3.70483 3.70934 3.73258 3.74317 3.75234 3.84736 3.87972 3.89648 3.90819 3.91669 3.92864 3.93499 3.93748 3.94700 3.97989 4.96084 4.98629 5.01240 5.02054 5.03130 5.03427 5.05259 5.07359 5.14216 5.34302 5.39638 5.39815 5.42835 5.44052 5.48748 5.50523 5.52935 5.63188 5.63535 5.64901 5.65427 5.66550 5.68659 5.70189 5.72107 5.73937 5.76632 49.85314 49.90503 49.91742 49.91990 49.92649 49.92856 49.93110 49.93981 49.96639 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 -0.758281 0.396119 0.359903 0.515283 0.348911 0.396478 -0.690340 0.354942 -0.635275 0.479627 0.356344 0.477724 -0.687954 0.348829 -0.749660 0.333776 -0.719119 0.357469 -0.747330 0.372906 0.403601 -0.721463 0.397459 0.355063 -0.758224 0.375286 0.412711 0.425213 1.00000 -2.1044 0.6661 -1.8436 2.8759 -53.0222 -54.3053 -22.3887 -18.4271 -8.9247 -2.5136 -9.7835 -11.0665 20.8500 -18.4271 -8.9247 -2.5136 -4.4050 0.7997 -2.0461 -22.1009 33.4708 -24.6665 -8.4923 -1.9936 -1.1946 -0.1443 -908.6378 -838.9930 -336.9964 -147.3350 -114.3105 -94.5339 -37.2061 -19.5960 0.9338 -341.4874 -276.4307 -105.4769 -2.9173 -6.2993 -34.9169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF40water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7750254 RMSD=7.329e-09 Dipole=-0.8638536,-0.5062484,0.5269946 Quadrupole=-9.6299103,-3.9781066,13.6080169,11.4092031,9.0761207,-7.4997911 PG=C01 [X(H19O9)] 0 -2.2340587365 -1.2097444166 -0.6365778041 0 -2.423109638 -0.3113082628 -0.2718096467 0 -3.0859161769 -1.6069873425 -0.8554953365 0 2.0319376823 1.1147679885 0.5661179808 0 1.0225387229 -2.0468921727 0.0122513808 0 -1.1316091407 -1.9120726527 0.5764308879 0 -2.3350409722 1.3149391903 0.4132708711 0 -1.7123259678 1.7118125154 -0.223109722 0 1.2270521252 1.7296453089 0.7824072547 0 0.6206383308 1.2255515733 1.4239170931 0 -1.7778480369 1.1054663836 1.1861234051 0 0.7038074082 1.8735525684 -0.0784196322 0 1.6476361335 -1.8644440988 -0.7182367539 0 1.0864671195 -1.4333744546 -1.3946547542 0 3.1401068839 0.1749189954 0.1918784495 0 3.63433849 -0.104781595 0.9732532691 0 -0.3916645924 -2.0660156886 1.2069101469 0 -0.6198638807 -2.8629811647 1.701625774 0 -0.4050878868 0.4214747493 2.2994628093 0 -0.3009207628 0.4816414504 3.2573718782 0 -0.3738452647 -0.5355944562 2.0583738634 0 -0.2108829953 -0.5330872298 -2.354984711 0 -1.0089987168 -0.8521438077 -1.8750385216 0 -0.362114975 -0.7238496005 -3.2891513326 0 -0.1961770581 1.9924355884 -1.355890701 0 0.0224714234 2.698694674 -1.9769907233 0 -0.158092372 1.1412124214 -1.8557705681 0 2.6541201601 -0.6309118659 -0.1310364095 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2341,-1.2097,-.6366;-2.4231,-.3113,-.2718;-3.0859,-1.607,-.8555;2.0319,1.1148,.5661;1.0225,-2.0469,.0123;-1.1316,-1.9121,.5764;-2.335,1.3149,.4133;-1.7123,1.7118,-.2231;1.2271,1.7296,.7824;.6206,1.2256,1.4239;-1.7778,1.1055,1.1861;.7038,1.8736,-.0784;1.6476,-1.8644,-.7182;1.0865,-1.4334,-1.3947;3.1401,.1749,.1919;3.6343,-.1048,.9733;-.3917,-2.066,1.2069;-.6199,-2.863,1.7016;-.4051,.4215,2.2995;-.3009,.4816,3.2574;-.3738,-.5356,2.0584;-.2109,-.5331,-2.355;-1.009,-.8521,-1.875;-.3621,-.7238,-3.2892;-.1962,1.9924,-1.3559;.0225,2.6987,-1.977;-.1581,1.1412,-1.8558;2.6541,-.6309,-.131; 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/ CONF40 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 45 638.6430159523 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) -0.0281294973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987919 0.000000 0.965084 1.568052 0.000000 5.004854 4.752185 5.968364 0.000000 3.424503 3.868518 4.222073 3.364781 0.000000 1.783270 2.224844 2.441886 4.378344 2.230881 0.000000 2.736130 1.766854 3.272802 4.374235 4.768235 3.447967 0.000000 2.996441 2.144902 3.647067 3.872835 4.654325 3.756200 0.974814 0.000000 4.757396 4.312835 5.693640 1.035710 3.859689 4.343710 3.605101 3.106658 0.000000 4.280841 3.808127 5.192065 1.655252 3.586532 3.692329 3.124970 2.896872 1.016555 0.000000 2.981706 2.132881 3.638221 3.859917 4.376929 3.145615 0.975522 1.535541 3.095482 2.413235 0.000000 4.295267 3.819506 5.203846 1.659853 3.934425 4.257762 3.128643 2.425860 1.017604 1.638242 2.889228 0.000000 3.937366 4.379783 4.742535 3.266950 0.978594 3.066372 5.220202 4.931948 3.917436 3.897643 4.917408 3.908043 0.000000 3.413295 3.851875 4.210655 3.351354 1.536189 3.005693 4.746424 4.370121 3.842403 3.902721 4.616322 3.579758 0.978914 0.000000 5.611175 5.603642 6.560148 1.500470 3.074542 4.769798 5.596955 5.106894 2.534892 2.994907 5.103011 2.982276 2.686034 3.053053 0.000000 6.184706 6.187529 7.124799 2.054446 3.393643 5.112536 6.161386 5.772185 3.032585 3.324947 5.549935 3.688880 3.147147 3.723412 0.965942 0.000000 2.743367 3.064699 3.423918 4.049919 1.851363 0.984236 3.979627 4.249834 4.148191 3.450546 3.461248 4.286296 2.811684 3.058308 4.304124 4.484388 0.000000 3.287250 3.695562 3.767997 4.913646 2.493486 1.559543 4.696457 5.082009 5.034707 4.281596 4.165963 5.230241 3.463289 3.813436 5.064144 5.122151 0.965387 0.000000 3.824440 3.349750 4.610343 3.069891 3.655447 2.990337 2.842660 3.120451 2.583921 1.570106 1.895215 2.998750 4.306462 4.394509 4.131720 4.284010 2.716884 3.345323 0.000000 4.664831 4.193755 5.388344 3.617447 4.321555 3.688815 3.594571 3.952105 3.165069 2.182712 2.619264 3.751586 5.010634 5.218571 4.618658 4.587740 3.271572 3.702509 0.965433 0.000000 3.343297 3.111197 4.122359 3.276937 2.901814 2.159873 3.158659 3.470956 3.053240 2.119709 2.329190 3.395764 3.682634 3.855117 4.041843 4.174760 1.751427 2.367387 0.987462 1.574066 0.000000 2.739348 3.046761 3.415779 4.034664 3.068671 3.367868 3.948479 3.440755 4.126844 4.250216 4.204722 3.436760 2.811681 1.848207 4.268128 5.103562 3.881964 4.695930 4.755290 5.704062 4.416367 0.000000 1.778324 2.205120 2.433689 4.367526 3.019343 2.673609 3.419210 3.130081 4.327537 4.225594 3.714038 3.686593 3.069308 2.227010 4.747850 5.498354 3.369420 4.121580 4.406050 5.349953 3.996918 0.984446 0.000000 3.282745 3.677260 3.757886 4.896438 3.816670 4.116640 4.664443 4.141996 5.012253 5.194130 5.037736 4.265148 3.456828 2.488159 5.019055 5.875626 4.692212 5.436007 5.704930 6.656870 5.350851 0.965365 1.560331 0.000000 3.863202 3.382558 4.642934 3.070654 4.435454 4.455792 2.857214 1.913282 2.582045 2.997104 3.122536 1.567175 4.322241 3.658258 4.102407 4.949352 4.803872 5.753520 3.984115 4.855478 4.252024 2.716003 3.003635 3.338149 0.000000 4.707922 4.236582 5.427589 3.607517 5.241928 5.395465 3.631252 2.656983 3.162965 3.754215 3.973011 2.179369 5.004783 4.306414 4.559944 5.441415 5.745537 6.699034 4.863804 5.693721 5.186700 3.262169 3.699024 3.685577 0.965595 0.000000 3.364976 3.122347 4.138273 3.265345 3.879099 4.023169 3.149259 2.325254 3.037246 3.371926 3.446448 2.106696 3.686273 2.896559 4.000588 4.892689 4.440820 5.376046 4.224334 5.157486 4.263655 1.747936 2.167460 2.361072 0.987882 1.572593 0.000000 4.948223 5.089226 5.867332 1.980034 2.165084 4.058772 5.382781 4.956076 2.905707 3.162180 4.938852 3.174717 1.696884 2.167536 0.994897 1.567513 3.623041 4.365748 4.046430 4.631560 3.737804 3.628189 4.063118 4.368066 4.062809 4.628110 3.744819 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3199,1.2001,.0318;-2.4514,.2232,-.0341;-3.1982,1.5996,.0461;2.0975,-1.1519,-.0308;.9568,1.96,-.6109;-1.1351,1.5339,-1.2585;-2.2589,-1.5297,-.1449;-1.6837,-1.6663,.6302;1.3319,-1.8465,-.0944;.7704,-1.6093,-.908;-1.6421,-1.5499,-.9004;.7393,-1.7342,.7252;1.5203,2.0565,.1833;.914,1.836,.9196;3.1423,-.0828,.0986;3.6952,-.0428,-.6924;-.3472,1.5169,-1.8482;-.553,2.0988,-2.5905;-.1964,-1.1866,-2.0707;-.007,-1.5459,-2.9466;-.2127,-.2027,-2.1522;-.4373,1.2232,2.0216;-1.1987,1.327,1.4064;-.675,1.6957,2.8292;-.2656,-1.4847,1.9016;-.0829,-1.9407,2.7329;-.2949,-.5172,2.0991;2.6079,.7563,.1052; 0.7929174 0.6763600 0.6370942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775025437352 -688.775025437311 0.000000000041 -688.775025437 2 6.863580542703e+02 -2.890389888622e+03 8.766310555323e+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. PT1967S Tue Aug 1 13:28:51 2023 -19.17812 -19.14381 -19.14336 -19.13687 -19.13652 -19.13634 -19.13531 -19.12293 -19.11944 -1.08321 -1.03788 -1.03463 -1.02904 -1.02272 -1.01902 -1.01805 -1.00534 -1.00072 -0.57820 -0.57705 -0.56060 -0.55682 -0.54852 -0.54350 -0.53978 -0.53554 -0.52929 -0.52598 -0.45590 -0.43968 -0.42467 -0.41555 -0.41379 -0.40418 -0.40203 -0.39237 -0.37809 -0.34633 -0.34240 -0.34092 -0.33804 -0.33275 -0.32988 -0.32457 -0.32097 0.00053 0.03898 0.04076 0.04749 0.06954 0.07282 0.09117 0.10027 0.10376 0.10770 0.12585 0.13048 0.13362 0.13973 0.14366 0.15215 0.15466 0.15990 0.17049 0.17626 0.18162 0.19350 0.20313 0.20736 0.21122 0.21962 0.22698 0.23144 0.23227 0.23933 0.24080 0.25248 0.25764 0.25896 0.26010 0.26770 0.27136 0.27631 0.27734 0.27957 0.28843 0.29830 0.30301 0.30404 0.31220 0.32739 0.35576 0.39174 0.41548 0.43104 0.44363 0.46082 0.47133 0.48336 0.49451 0.51349 0.52642 0.52708 0.53448 0.53863 0.54868 0.55908 0.57324 0.57583 0.57852 0.58917 0.60140 0.61381 0.61688 0.63667 0.64908 0.66942 0.67835 0.68763 0.91716 0.92237 0.93847 0.94658 0.95485 0.96178 0.98745 0.98982 0.99323 1.00496 1.01695 1.02460 1.04398 1.04804 1.04984 1.05925 1.06722 1.06943 1.08327 1.09418 1.10261 1.10874 1.12304 1.12719 1.13785 1.14139 1.18151 1.19776 1.20869 1.25264 1.25731 1.28087 1.28757 1.29081 1.29598 1.29985 1.30738 1.32429 1.35484 1.36339 1.36898 1.39575 1.40841 1.42374 1.44517 1.44865 1.46985 1.48436 1.49471 1.50730 1.51920 1.52686 1.55778 1.56202 1.58104 1.59380 1.59711 1.61529 1.64029 1.65292 1.65605 1.67748 1.69115 1.71574 1.74382 1.74681 1.77094 1.77535 1.78531 1.84587 1.86184 1.87291 1.88580 2.00632 2.03021 2.03055 2.03822 2.04436 2.05434 2.15730 2.16294 2.24567 2.25442 2.29911 2.30140 2.31191 2.34044 2.34587 2.36744 2.39148 2.40134 2.44336 2.45498 2.54998 2.55449 2.56991 2.59010 2.59587 2.61781 2.66907 2.67247 2.68476 2.69485 2.73972 2.74818 2.77313 2.79113 2.79898 2.83938 2.84735 2.86367 2.88732 3.05848 3.08260 3.09684 3.10342 3.11432 3.11950 3.12827 3.13569 3.14110 3.15147 3.15795 3.16338 3.16688 3.17416 3.19528 3.20526 3.27770 3.28152 3.29326 3.30027 3.30572 3.30981 3.32186 3.34436 3.36685 3.40337 3.53176 3.66701 3.69114 3.70311 3.70483 3.70934 3.73258 3.74317 3.75234 3.84736 3.87972 3.89648 3.90819 3.91669 3.92864 3.93499 3.93748 3.94700 3.97989 4.96084 4.98629 5.01240 5.02054 5.03130 5.03427 5.05259 5.07359 5.14216 5.34302 5.39638 5.39815 5.42835 5.44052 5.48748 5.50523 5.52935 5.63188 5.63535 5.64901 5.65427 5.66550 5.68659 5.70189 5.72107 5.73937 5.76632 49.85314 49.90503 49.91742 49.91990 49.92649 49.92856 49.93110 49.93981 49.96639 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 -0.758281 0.396119 0.359903 0.515283 0.348911 0.396478 -0.690340 0.354942 -0.635275 0.479627 0.356344 0.477724 -0.687954 0.348829 -0.749660 0.333776 -0.719119 0.357469 -0.747330 0.372906 0.403601 -0.721463 0.397459 0.355063 -0.758224 0.375286 0.412711 0.425213 1.00000 -2.1044 0.6661 -1.8436 2.8759 -53.0222 -54.3053 -22.3887 -18.4271 -8.9247 -2.5136 -9.7835 -11.0665 20.8500 -18.4271 -8.9247 -2.5136 -4.4050 0.7997 -2.0461 -22.1009 33.4708 -24.6665 -8.4923 -1.9936 -1.1946 -0.1443 -908.6378 -838.9930 -336.9964 -147.3350 -114.3105 -94.5339 -37.2061 -19.5960 0.9338 -341.4874 -276.4307 -105.4769 -2.9173 -6.2993 -34.9169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF40 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7750254 RMSD=7.329e-09 Dipole=-0.8638536,-0.5062484,0.5269946 Quadrupole=-9.6299103,-3.9781066,13.6080169,11.4092031,9.0761207,-7.4997911 PG=C01 [X(H19O9)] 0 -2.2340587365 -1.2097444166 -0.6365778041 0 -2.423109638 -0.3113082628 -0.2718096467 0 -3.0859161769 -1.6069873425 -0.8554953365 0 2.0319376823 1.1147679885 0.5661179808 0 1.0225387229 -2.0468921727 0.0122513808 0 -1.1316091407 -1.9120726527 0.5764308879 0 -2.3350409722 1.3149391903 0.4132708711 0 -1.7123259678 1.7118125154 -0.223109722 0 1.2270521252 1.7296453089 0.7824072547 0 0.6206383308 1.2255515733 1.4239170931 0 -1.7778480369 1.1054663836 1.1861234051 0 0.7038074082 1.8735525684 -0.0784196322 0 1.6476361335 -1.8644440988 -0.7182367539 0 1.0864671195 -1.4333744546 -1.3946547542 0 3.1401068839 0.1749189954 0.1918784495 0 3.63433849 -0.104781595 0.9732532691 0 -0.3916645924 -2.0660156886 1.2069101469 0 -0.6198638807 -2.8629811647 1.701625774 0 -0.4050878868 0.4214747493 2.2994628093 0 -0.3009207628 0.4816414504 3.2573718782 0 -0.3738452647 -0.5355944562 2.0583738634 0 -0.2108829953 -0.5330872298 -2.354984711 0 -1.0089987168 -0.8521438077 -1.8750385216 0 -0.362114975 -0.7238496005 -3.2891513326 0 -0.1961770581 1.9924355884 -1.355890701 0 0.0224714234 2.698694674 -1.9769907233 0 -0.158092372 1.1412124214 -1.8557705681 0 2.6541201601 -0.6309118659 -0.1310364095 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2341,-1.2097,-.6366;-2.4231,-.3113,-.2718;-3.0859,-1.607,-.8555;2.0319,1.1148,.5661;1.0225,-2.0469,.0123;-1.1316,-1.9121,.5764;-2.335,1.3149,.4133;-1.7123,1.7118,-.2231;1.2271,1.7296,.7824;.6206,1.2256,1.4239;-1.7778,1.1055,1.1861;.7038,1.8736,-.0784;1.6476,-1.8644,-.7182;1.0865,-1.4334,-1.3947;3.1401,.1749,.1919;3.6343,-.1048,.9733;-.3917,-2.066,1.2069;-.6199,-2.863,1.7016;-.4051,.4215,2.2995;-.3009,.4816,3.2574;-.3738,-.5356,2.0584;-.2109,-.5331,-2.355;-1.009,-.8521,-1.875;-.3621,-.7238,-3.2892;-.1962,1.9924,-1.3559;.0225,2.6987,-1.977;-.1581,1.1412,-1.8558;2.6541,-.6309,-.131; 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/ CONF40 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 45 638.6430159523 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) -0.0281294973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987919 0.000000 0.965084 1.568052 0.000000 5.004854 4.752185 5.968364 0.000000 3.424503 3.868518 4.222073 3.364781 0.000000 1.783270 2.224844 2.441886 4.378344 2.230881 0.000000 2.736130 1.766854 3.272802 4.374235 4.768235 3.447967 0.000000 2.996441 2.144902 3.647067 3.872835 4.654325 3.756200 0.974814 0.000000 4.757396 4.312835 5.693640 1.035710 3.859689 4.343710 3.605101 3.106658 0.000000 4.280841 3.808127 5.192065 1.655252 3.586532 3.692329 3.124970 2.896872 1.016555 0.000000 2.981706 2.132881 3.638221 3.859917 4.376929 3.145615 0.975522 1.535541 3.095482 2.413235 0.000000 4.295267 3.819506 5.203846 1.659853 3.934425 4.257762 3.128643 2.425860 1.017604 1.638242 2.889228 0.000000 3.937366 4.379783 4.742535 3.266950 0.978594 3.066372 5.220202 4.931948 3.917436 3.897643 4.917408 3.908043 0.000000 3.413295 3.851875 4.210655 3.351354 1.536189 3.005693 4.746424 4.370121 3.842403 3.902721 4.616322 3.579758 0.978914 0.000000 5.611175 5.603642 6.560148 1.500470 3.074542 4.769798 5.596955 5.106894 2.534892 2.994907 5.103011 2.982276 2.686034 3.053053 0.000000 6.184706 6.187529 7.124799 2.054446 3.393643 5.112536 6.161386 5.772185 3.032585 3.324947 5.549935 3.688880 3.147147 3.723412 0.965942 0.000000 2.743367 3.064699 3.423918 4.049919 1.851363 0.984236 3.979627 4.249834 4.148191 3.450546 3.461248 4.286296 2.811684 3.058308 4.304124 4.484388 0.000000 3.287250 3.695562 3.767997 4.913646 2.493486 1.559543 4.696457 5.082009 5.034707 4.281596 4.165963 5.230241 3.463289 3.813436 5.064144 5.122151 0.965387 0.000000 3.824440 3.349750 4.610343 3.069891 3.655447 2.990337 2.842660 3.120451 2.583921 1.570106 1.895215 2.998750 4.306462 4.394509 4.131720 4.284010 2.716884 3.345323 0.000000 4.664831 4.193755 5.388344 3.617447 4.321555 3.688815 3.594571 3.952105 3.165069 2.182712 2.619264 3.751586 5.010634 5.218571 4.618658 4.587740 3.271572 3.702509 0.965433 0.000000 3.343297 3.111197 4.122359 3.276937 2.901814 2.159873 3.158659 3.470956 3.053240 2.119709 2.329190 3.395764 3.682634 3.855117 4.041843 4.174760 1.751427 2.367387 0.987462 1.574066 0.000000 2.739348 3.046761 3.415779 4.034664 3.068671 3.367868 3.948479 3.440755 4.126844 4.250216 4.204722 3.436760 2.811681 1.848207 4.268128 5.103562 3.881964 4.695930 4.755290 5.704062 4.416367 0.000000 1.778324 2.205120 2.433689 4.367526 3.019343 2.673609 3.419210 3.130081 4.327537 4.225594 3.714038 3.686593 3.069308 2.227010 4.747850 5.498354 3.369420 4.121580 4.406050 5.349953 3.996918 0.984446 0.000000 3.282745 3.677260 3.757886 4.896438 3.816670 4.116640 4.664443 4.141996 5.012253 5.194130 5.037736 4.265148 3.456828 2.488159 5.019055 5.875626 4.692212 5.436007 5.704930 6.656870 5.350851 0.965365 1.560331 0.000000 3.863202 3.382558 4.642934 3.070654 4.435454 4.455792 2.857214 1.913282 2.582045 2.997104 3.122536 1.567175 4.322241 3.658258 4.102407 4.949352 4.803872 5.753520 3.984115 4.855478 4.252024 2.716003 3.003635 3.338149 0.000000 4.707922 4.236582 5.427589 3.607517 5.241928 5.395465 3.631252 2.656983 3.162965 3.754215 3.973011 2.179369 5.004783 4.306414 4.559944 5.441415 5.745537 6.699034 4.863804 5.693721 5.186700 3.262169 3.699024 3.685577 0.965595 0.000000 3.364976 3.122347 4.138273 3.265345 3.879099 4.023169 3.149259 2.325254 3.037246 3.371926 3.446448 2.106696 3.686273 2.896559 4.000588 4.892689 4.440820 5.376046 4.224334 5.157486 4.263655 1.747936 2.167460 2.361072 0.987882 1.572593 0.000000 4.948223 5.089226 5.867332 1.980034 2.165084 4.058772 5.382781 4.956076 2.905707 3.162180 4.938852 3.174717 1.696884 2.167536 0.994897 1.567513 3.623041 4.365748 4.046430 4.631560 3.737804 3.628189 4.063118 4.368066 4.062809 4.628110 3.744819 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3199,1.2001,.0318;-2.4514,.2232,-.0341;-3.1982,1.5996,.0461;2.0975,-1.1519,-.0308;.9568,1.96,-.6109;-1.1351,1.5339,-1.2585;-2.2589,-1.5297,-.1449;-1.6837,-1.6663,.6302;1.3319,-1.8465,-.0944;.7704,-1.6093,-.908;-1.6421,-1.5499,-.9004;.7393,-1.7342,.7252;1.5203,2.0565,.1833;.914,1.836,.9196;3.1423,-.0828,.0986;3.6952,-.0428,-.6924;-.3472,1.5169,-1.8482;-.553,2.0988,-2.5905;-.1964,-1.1866,-2.0707;-.007,-1.5459,-2.9466;-.2127,-.2027,-2.1522;-.4373,1.2232,2.0216;-1.1987,1.327,1.4064;-.675,1.6957,2.8292;-.2656,-1.4847,1.9016;-.0829,-1.9407,2.7329;-.2949,-.5172,2.0991;2.6079,.7563,.1052; 0.7929174 0.6763600 0.6370942 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= 9.17D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.782491450709 -688.799110950130 -0.016619499421 -688.799170764227 -0.000059814097 -688.799181441911 -0.000010677684 -688.799186849385 -0.000005407474 -688.799186899630 -0.000000050245 -688.799186914236 -0.000000014606 -688.799186914407 -0.000000000171 -688.799186914493 -0.000000000086 -688.799186914 9 6.862987307729e+02 -2.890539559620e+03 8.768158885505e+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. PT2701.700S Tue Aug 1 13:34:30 2023 -19.17774 -19.14357 -19.14312 -19.13665 -19.13631 -19.13612 -19.13500 -19.12299 -19.11943 -1.08234 -1.03707 -1.03390 -1.02812 -1.02183 -1.01821 -1.01713 -1.00438 -0.99979 -0.57726 -0.57612 -0.55967 -0.55593 -0.54759 -0.54236 -0.53885 -0.53455 -0.52837 -0.52511 -0.45585 -0.43979 -0.42457 -0.41552 -0.41409 -0.40438 -0.40203 -0.39257 -0.37826 -0.34667 -0.34270 -0.34115 -0.33819 -0.33295 -0.33006 -0.32494 -0.32125 -0.00075 0.03688 0.03913 0.04608 0.06758 0.07059 0.08994 0.09933 0.10326 0.10691 0.12446 0.12908 0.13252 0.13698 0.14258 0.15074 0.15331 0.15821 0.16910 0.17459 0.17985 0.19083 0.20110 0.20458 0.20771 0.21444 0.22044 0.22798 0.22815 0.23507 0.23669 0.25176 0.25475 0.25607 0.25704 0.26255 0.26649 0.27054 0.27216 0.27634 0.28096 0.29635 0.29782 0.30204 0.30626 0.31635 0.34302 0.38349 0.40023 0.41455 0.42938 0.45165 0.45670 0.45942 0.47792 0.48249 0.48655 0.48874 0.50243 0.50640 0.50868 0.51679 0.52564 0.52838 0.53627 0.53786 0.54669 0.55172 0.55551 0.55865 0.57254 0.57735 0.59486 0.61946 0.63085 0.63235 0.65726 0.66735 0.67959 0.68129 0.68585 0.69506 0.70125 0.71683 0.72632 0.73243 0.74554 0.78399 0.78610 0.80280 0.83885 0.84293 0.84662 0.85063 0.85628 0.86465 0.86676 0.87700 0.88005 0.88168 0.89259 0.89386 0.90104 0.90716 0.91083 0.91905 0.92443 0.93335 0.93754 0.94586 0.95814 0.96012 0.97015 0.97714 0.98479 0.99421 1.00578 1.01468 1.01604 1.02760 1.03576 1.04403 1.04748 1.05913 1.07023 1.07764 1.08029 1.08514 1.09924 1.10845 1.11295 1.12387 1.13139 1.13795 1.15041 1.16084 1.16748 1.17823 1.18883 1.19654 1.20592 1.22296 1.24073 1.25189 1.25818 1.26556 1.26965 1.27736 1.28956 1.30233 1.31376 1.31758 1.32521 1.33434 1.34959 1.35792 1.37303 1.37567 1.38232 1.40281 1.41886 1.44217 1.44848 1.46351 1.48082 1.48847 1.50420 1.51516 1.52428 1.53104 1.54104 1.55028 1.56274 1.57605 1.58460 1.59203 1.60028 1.62365 1.63684 1.65195 1.67966 1.68996 1.70093 1.72222 1.73963 1.74255 1.75864 1.77161 1.79854 1.80647 1.84367 1.87095 1.87729 1.92148 1.95411 1.99690 2.00619 2.01716 2.09982 2.13526 2.14111 2.15775 2.17849 2.21125 2.21799 2.27890 2.29025 2.29792 2.30341 2.33099 2.35853 2.39081 2.68753 2.71684 2.72719 2.74240 2.76166 2.76717 2.78525 2.79700 2.81475 2.82348 2.83884 2.85113 2.88346 2.92123 2.92698 2.99381 3.00812 3.02269 3.04633 3.09465 3.12406 3.14571 3.17569 3.18708 3.18901 3.20217 3.21256 3.22329 3.23429 3.25103 3.26549 3.27982 3.29986 3.31462 3.34101 3.35040 3.35526 3.36760 3.37928 3.38716 3.39192 3.40424 3.41398 3.42380 3.44263 3.45495 3.45641 3.46280 3.46894 3.47122 3.48116 3.49542 3.50898 3.51584 3.51782 3.52618 3.53316 3.54936 3.55337 3.56361 3.57211 3.60318 3.60892 3.64787 3.78419 3.79754 3.84727 3.86205 3.86777 3.89766 3.90348 3.97007 3.99552 4.00276 4.01482 4.02722 4.03844 4.06317 4.07479 4.08710 4.09364 4.10776 4.12594 4.13670 4.15173 4.16285 4.17987 4.18923 4.20086 4.21758 4.25244 4.26405 4.30780 4.33346 4.35199 4.35452 4.37098 4.37822 4.39482 4.43174 4.43384 4.45472 4.62106 4.63132 4.63567 4.63777 4.65233 4.66259 4.69802 4.76263 4.78996 4.82345 4.83590 4.84066 4.84690 4.86870 4.87890 4.88945 4.89901 4.90549 4.91150 5.03941 5.05345 5.07825 5.11188 5.12910 5.15664 5.16712 5.16977 5.18839 5.19433 5.22290 5.23159 5.24585 5.25501 5.26106 5.26946 5.27242 5.28177 5.28287 5.28754 5.29670 5.31098 5.32096 5.33023 5.34512 5.36701 5.37141 5.38293 5.38792 5.40221 5.42290 5.43192 5.43398 5.44867 5.45182 5.46596 5.46804 5.47537 5.48449 5.51009 5.54114 5.54626 5.56329 5.56845 5.58490 5.58537 5.58883 5.59764 5.59853 5.60047 5.61365 5.61642 5.63820 5.64998 5.65335 5.68757 5.70315 5.71906 5.74463 5.74917 5.77648 5.77732 5.79012 5.80698 5.83261 5.85864 5.87752 5.88961 5.91848 5.93227 5.95153 6.73427 6.78096 6.92587 6.94759 6.95110 6.96898 6.97934 6.98694 6.99483 6.99955 7.02118 7.03219 7.05444 7.05976 7.07326 7.09432 7.11768 7.11969 7.19319 14.37217 14.37273 14.37537 14.37800 14.37903 14.38820 14.39404 14.39849 14.40214 14.41064 14.41241 14.41837 14.42134 14.43279 14.44853 14.45838 14.46063 14.46226 14.46669 14.47411 14.47923 14.48379 14.48661 14.49916 14.50983 14.51213 14.51653 14.66373 14.66824 14.67195 14.67520 14.68383 14.68748 14.70113 14.70784 14.85296 14.89011 15.02970 15.03877 15.04884 15.04985 15.05138 15.05889 15.08197 15.08794 49.98550 50.02122 50.02493 50.03402 50.05627 50.06480 50.07146 50.08259 50.09920 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 -0.760913 0.456214 0.317780 0.625016 0.393705 0.441714 -0.761237 0.361870 -0.843463 0.592089 0.371913 0.588567 -0.801440 0.395483 -0.849007 0.303680 -0.736155 0.312676 -0.752559 0.326875 0.447690 -0.741817 0.445321 0.310739 -0.762449 0.329143 0.459598 0.528969 1.00000 -1.9566 0.5387 -1.7612 2.6870 -52.0569 -53.4627 -22.5095 -17.9113 -8.5692 -2.4477 -9.3805 -10.7864 20.1668 -17.9113 -8.5692 -2.4477 -3.8308 0.1372 -1.9708 -21.1502 32.1342 -23.7463 -7.8767 -2.0983 -1.1434 -0.1645 -896.0298 -831.7599 -338.7215 -143.5445 -110.1921 -91.7847 -36.8064 -19.0517 1.2507 -335.7564 -276.0011 -104.7670 -2.6302 -6.0422 -33.7216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF40 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7991869 RMSD=3.487e-09 Dipole=-0.8062646,-0.4467205,0.517628 Quadrupole=-9.2540829,-3.8906743,13.1447572,11.1176137,8.7629892,-7.2760854 PG=C01 [X(H19O9)] 0 -2.2340587365 -1.2097444166 -0.6365778041 0 -2.423109638 -0.3113082628 -0.2718096467 0 -3.0859161769 -1.6069873425 -0.8554953365 0 2.0319376823 1.1147679885 0.5661179808 0 1.0225387229 -2.0468921727 0.0122513808 0 -1.1316091407 -1.9120726527 0.5764308879 0 -2.3350409722 1.3149391903 0.4132708711 0 -1.7123259678 1.7118125154 -0.223109722 0 1.2270521252 1.7296453089 0.7824072547 0 0.6206383308 1.2255515733 1.4239170931 0 -1.7778480369 1.1054663836 1.1861234051 0 0.7038074082 1.8735525684 -0.0784196322 0 1.6476361335 -1.8644440988 -0.7182367539 0 1.0864671195 -1.4333744546 -1.3946547542 0 3.1401068839 0.1749189954 0.1918784495 0 3.63433849 -0.104781595 0.9732532691 0 -0.3916645924 -2.0660156886 1.2069101469 0 -0.6198638807 -2.8629811647 1.701625774 0 -0.4050878868 0.4214747493 2.2994628093 0 -0.3009207628 0.4816414504 3.2573718782 0 -0.3738452647 -0.5355944562 2.0583738634 0 -0.2108829953 -0.5330872298 -2.354984711 0 -1.0089987168 -0.8521438077 -1.8750385216 0 -0.362114975 -0.7238496005 -3.2891513326 0 -0.1961770581 1.9924355884 -1.355890701 0 0.0224714234 2.698694674 -1.9769907233 0 -0.158092372 1.1412124214 -1.8557705681 0 2.6541201601 -0.6309118659 -0.1310364095