Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF120 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:-2.6633,.3206,1.5982;-3.211,-.4617,1.7193;-1.8129,.0846,2.0082;.8732,.7986,1.6814;1.7015,-1.645,-.7736;-.3026,-2.6749,-.1027;-3.4569,-.0796,-2.8711;-4.1675,-.6287,-2.5235;1.4122,1.5262,1.225;2.3076,1.0891,.9135;-3.0736,-.6096,-3.5778;.8839,1.8046,.3747;2.6161,-1.502,-1.0981;3.0853,-2.3103,-.868;.0093,-.3927,2.2343;.3927,-.8242,3.006;.093,-1.7975,-.0701;-.5576,-1.1888,-.4993;3.5292,.4308,.4675;4.0024,1.0461,-.1039;3.2253,-.3038,-.1321;-1.5968,.1025,-.9051;-2.2709,.0251,-1.6186;-2.0877,.2083,-.0583;.1239,2.1349,-.8499;-.3832,2.9366,-.68;-.5508,1.4132,-.9399;.0653,-1.0428,1.4939; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228859/Gau-3266.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228859/" 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/ CONF120 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 15 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9626 0.9732 1.7572 1.8972 1.014 1.572 0.9809 1.7622 0.963 0.9629 0.9629 1.728 1.044 1.039 1.4576 1.4787 0.9625 1.6554 0.9638 0.9869 0.9889 1.7368 1.7065 0.9639 0.9958 0.9847 0.9845 1.6773 0.9637 0.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 8 8 11 4 4 10 5 5 14 3 3 3 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 15 1 1 1 3 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 28 3 24 24 15 11 23 23 10 12 12 14 21 21 4 16 28 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 17 104.305 104.6585 95.4756 161.9069 104.1679 106.2238 106.9878 106.8471 106.8838 107.6998 104.6574 104.809 106.7964 107.1767 126.1727 97.5195 113.7195 101.7753 106.4533 116.1262 111.9617 109.6598 106.0111 114.8226 96.4783 107.7316 105.1644 105.2944 121.987 100.3956 102.5037 106.8773 118.2542 104.1714 108.0736 105.2 105.2679 164.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 13 9 9 17 13 7 1 22 9 13 9 9 17 13 7 1 22 4 5 10 12 18 21 23 24 27 4 5 10 12 18 21 23 24 27 15 17 19 25 22 19 22 22 25 15 17 19 25 22 19 22 22 25 5 9 5 1 3 1 2 4 4 5 9 5 1 3 1 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.069 177.8441 178.9429 168.1873 176.1728 180.1475 169.6518 172.2306 183.2689 181.9904 180.6475 182.434 171.862 180.2669 181.1858 175.7252 179.2556 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 24 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 10 10 10 12 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 3 4 16 5 5 5 6 6 6 28 28 28 5 6 18 18 18 23 23 24 24 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 3 3 22 22 22 22 22 22 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 25 25 25 25 25 25 15 15 18 23 27 18 23 27 4 16 28 18 24 27 18 24 27 3 16 28 3 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 17 17 17 23 24 27 23 24 27 23 24 27 15 15 15 12 26 12 26 12 26 107.8236 1.1574 -70.4835 57.561 -174.2617 34.8333 162.8778 -68.9449 63.5033 -158.1153 -41.3447 74.1719 -40.4588 -157.0252 -36.8346 -151.4653 91.9682 -152.2112 62.1248 -51.3136 -38.8671 175.4689 62.0306 170.2805 58.4609 56.3763 -55.4434 99.4438 -12.5788 -146.8297 101.1476 -37.0257 -160.3152 94.7113 -148.2718 88.4387 -16.5348 -23.7491 -136.9004 -134.1746 112.6741 66.0854 -43.2928 -162.6344 98.3943 -144.2225 -38.484 -35.1455 82.2377 -172.0238 -151.1361 -33.7529 71.9857 83.3342 -143.7866 -32.7861 -42.736 -155.517 179.602 66.8209 60.5387 -52.2423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 605.2788014129 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= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 48 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00041 0.00099 0.00174 0.00209 0.00287 0.00475 0.00530 0.00626 0.00759 0.00877 0.00985 0.01088 0.01135 0.01297 0.01344 0.01498 0.01747 0.01806 0.01914 0.02201 0.02520 0.02874 0.02986 0.03025 0.03101 0.03661 0.03881 0.04111 0.04230 0.04586 0.04906 0.05148 0.05235 0.05678 0.05867 0.06002 0.06242 0.06431 0.06849 0.07021 0.07398 0.07504 0.07591 0.07876 0.08227 0.08335 0.08768 0.09073 0.09251 0.09499 0.10206 0.10805 0.11638 0.12235 0.14442 0.15396 0.15988 0.16320 0.36531 0.38403 0.40747 0.43946 0.46444 0.47128 0.47922 0.48568 0.50055 0.50431 0.51550 0.54619 0.54687 0.54761 0.54834 0.54867 0.54908 0.55019 0.58632 -3.26365203e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82374 1.84877 3.40984 3.48593 1.91533 2.99957 1.85827 3.36214 1.82478 1.82570 1.82585 3.37569 1.94972 1.94455 2.86140 2.88440 1.82401 3.23834 1.82529 1.86596 1.86746 3.32695 3.30050 1.82548 1.87371 1.85594 1.85749 3.25446 1.82541 1.87141 1.83771 1.97624 1.67606 2.85421 1.82574 1.92965 1.92093 1.87868 1.86954 1.88072 1.83841 1.85762 1.94727 1.82252 2.17441 1.75425 2.00311 1.79018 1.86790 2.00533 1.95120 1.91497 1.85047 2.02799 1.68683 1.92875 1.84008 1.84931 2.10646 1.77018 1.80399 1.87143 2.07996 1.78197 1.93021 1.84243 1.84499 2.83295 3.06536 3.04696 3.10632 3.13591 2.94540 3.02562 3.17876 2.86573 2.98423 3.21407 3.13122 3.16329 3.19695 3.01383 3.13139 3.15102 3.12281 3.12292 2.37582 0.34934 -1.40688 0.83961 3.06050 0.47406 2.72055 -1.34175 0.88536 -3.04774 -0.96534 1.31369 -0.71392 -2.72872 -0.69671 -2.72432 1.54407 -2.66471 1.15859 -0.85521 -0.67544 -3.13533 1.13406 3.00938 1.01870 1.00861 -0.98207 1.76325 -0.22639 -2.51980 1.77374 -0.54894 -2.67323 1.77925 -2.61313 1.54577 -0.28493 -0.44394 -2.47672 -2.42827 1.82214 1.07297 -0.80348 -2.91785 1.71631 -2.50538 -0.68912 -0.57724 1.48426 -2.98266 -2.63310 -0.57160 1.24466 1.48799 -2.48380 -0.53716 -0.71960 -2.74020 -3.11848 1.14411 1.09498 -0.92562 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00062 -0.00141 -0.00026 0.00122 0.00001 -0.00037 0.00002 -0.00001 -0.00000 -0.00009 0.00020 0.00012 -0.00063 -0.00051 -0.00002 -0.00015 -0.00001 -0.00002 -0.00002 0.00084 0.00004 -0.00002 -0.00001 -0.00002 -0.00008 0.00062 0.00001 -0.00005 -0.00026 -0.00097 -0.00138 0.00397 -0.00001 -0.00030 0.00003 0.00009 -0.00023 0.00023 0.00008 -0.00157 0.00146 0.00130 -0.00152 -0.00012 0.00147 -0.00153 -0.00002 0.00062 -0.00206 0.00467 -0.00025 -0.00320 -0.00037 -0.00060 0.00005 0.00008 0.00117 0.00055 -0.00355 0.00018 0.00064 0.00129 -0.00054 0.00044 -0.00015 -0.00025 -0.00109 -0.00168 0.00027 -0.00039 0.00026 -0.00089 -0.00031 -0.00010 0.00110 0.00094 0.00005 0.00073 -0.00049 0.00090 0.00026 -0.00010 -0.00067 0.00054 -0.01446 -0.01287 0.00399 0.00555 0.00744 0.00251 0.00407 0.00596 0.01127 0.01363 0.01259 -0.00203 -0.00352 -0.00563 -0.00183 -0.00332 -0.00543 0.00151 0.00068 0.00108 0.00133 0.00050 0.00090 0.00682 0.00679 0.00686 0.00683 -0.00169 -0.00140 -0.00146 -0.00117 0.00721 0.00842 0.00781 0.00633 0.00753 0.00692 -0.00754 -0.00682 -0.00744 -0.00672 0.00082 -0.00012 -0.00103 -0.00526 -0.00403 -0.00320 -0.00403 -0.00280 -0.00198 -0.00032 0.00090 0.00173 -0.00354 -0.00099 -0.00251 -0.00001 0.00037 0.00155 0.00192 0.00012 0.00049 -0.00000 -0.00008 -0.00053 0.00171 0.00031 -0.00138 -0.00002 0.00042 -0.00002 0.00000 0.00000 0.00010 -0.00025 -0.00013 0.00087 0.00055 0.00002 0.00008 0.00001 0.00001 0.00002 -0.00087 -0.00011 0.00001 -0.00000 0.00001 0.00007 -0.00056 -0.00001 0.00004 0.00024 0.00079 0.00139 -0.00420 -0.00000 0.00024 -0.00006 -0.00012 0.00022 -0.00029 -0.00007 0.00176 -0.00123 -0.00129 0.00163 0.00007 -0.00159 0.00157 0.00003 -0.00056 0.00208 -0.00489 0.00025 0.00326 0.00049 0.00044 -0.00019 -0.00005 -0.00107 -0.00062 0.00353 -0.00011 -0.00070 -0.00131 0.00042 -0.00042 0.00015 0.00034 0.00112 0.00167 -0.00026 0.00036 -0.00043 0.00091 0.00036 0.00043 -0.00113 -0.00103 0.00008 -0.00070 0.00047 -0.00090 -0.00026 0.00012 0.00064 -0.00057 0.01370 0.01230 -0.00388 -0.00537 -0.00732 -0.00241 -0.00391 -0.00586 -0.01078 -0.01321 -0.01213 0.00186 0.00330 0.00543 0.00172 0.00316 0.00529 -0.00170 -0.00092 -0.00129 -0.00159 -0.00081 -0.00118 -0.00705 -0.00691 -0.00704 -0.00690 0.00186 0.00163 0.00157 0.00134 -0.00691 -0.00820 -0.00762 -0.00635 -0.00764 -0.00707 0.00776 0.00728 0.00743 0.00695 -0.00064 0.00028 0.00131 0.00553 0.00433 0.00344 0.00415 0.00295 0.00206 0.00037 -0.00083 -0.00172 0.00352 0.00088 0.00249 -0.00020 -0.00044 -0.00181 -0.00206 -0.00042 -0.00066 -0.00000 -0.00001 0.00009 0.00031 0.00005 -0.00016 -0.00001 0.00005 -0.00000 -0.00000 -0.00000 0.00001 -0.00005 -0.00000 0.00024 0.00005 -0.00001 -0.00007 -0.00000 -0.00001 -0.00000 -0.00004 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00000 -0.00001 -0.00001 -0.00019 0.00003 -0.00022 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00007 0.00001 0.00020 0.00023 0.00000 0.00011 -0.00003 -0.00012 0.00004 0.00001 0.00005 0.00001 -0.00021 -0.00000 0.00005 0.00011 -0.00017 -0.00013 0.00003 0.00009 -0.00007 -0.00002 0.00007 -0.00005 -0.00003 -0.00012 0.00002 -0.00001 0.00009 0.00003 0.00001 0.00002 -0.00002 -0.00017 0.00003 0.00006 0.00033 -0.00004 -0.00008 0.00014 0.00003 -0.00002 0.00001 -0.00000 0.00002 -0.00003 -0.00003 -0.00075 -0.00056 0.00012 0.00018 0.00012 0.00012 0.00018 0.00012 0.00049 0.00042 0.00046 -0.00018 -0.00022 -0.00020 -0.00011 -0.00016 -0.00014 -0.00020 -0.00024 -0.00021 -0.00027 -0.00031 -0.00028 -0.00023 -0.00012 -0.00018 -0.00008 0.00017 0.00023 0.00011 0.00017 0.00031 0.00022 0.00018 -0.00003 -0.00011 -0.00015 0.00022 0.00046 -0.00001 0.00023 0.00017 0.00017 0.00028 0.00027 0.00030 0.00024 0.00011 0.00015 0.00008 0.00005 0.00008 0.00002 -0.00002 -0.00011 -0.00002 -0.00020 -0.00007 -0.00026 -0.00013 -0.00029 -0.00016 1.82374 1.84876 3.40993 3.48624 1.91538 2.99940 1.85826 3.36219 1.82478 1.82570 1.82585 3.37570 1.94967 1.94455 2.86164 2.88445 1.82401 3.23827 1.82529 1.86595 1.86745 3.32692 3.30042 1.82547 1.87369 1.85593 1.85747 3.25452 1.82541 1.87140 1.83770 1.97605 1.67609 2.85398 1.82573 1.92959 1.92090 1.87865 1.86953 1.88066 1.83842 1.85781 1.94750 1.82252 2.17452 1.75422 2.00299 1.79022 1.86791 2.00538 1.95122 1.91476 1.85047 2.02804 1.68694 1.92858 1.83995 1.84934 2.10654 1.77011 1.80397 1.87149 2.07990 1.78194 1.93009 1.84245 1.84498 2.83304 3.06540 3.04696 3.10634 3.13589 2.94524 3.02565 3.17882 2.86607 2.98419 3.21398 3.13136 3.16332 3.19693 3.01384 3.13139 3.15105 3.12278 3.12289 2.37507 0.34879 -1.40676 0.83979 3.06062 0.47418 2.72073 -1.34162 0.88585 -3.04732 -0.96488 1.31351 -0.71414 -2.72892 -0.69682 -2.72448 1.54393 -2.66491 1.15835 -0.85542 -0.67571 -3.13564 1.13378 3.00915 1.01857 1.00843 -0.98215 1.76343 -0.22616 -2.51969 1.77391 -0.54864 -2.67300 1.77943 -2.61316 1.54566 -0.28509 -0.44372 -2.47625 -2.42828 1.82237 1.07314 -0.80331 -2.91757 1.71658 -2.50508 -0.68888 -0.57712 1.48441 -2.98258 -2.63305 -0.57152 1.24467 1.48796 -2.48390 -0.53718 -0.71980 -2.74027 -3.11874 1.14397 1.09469 -0.92578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000765 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.051420e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 15 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9651 0.9783 1.8044 1.8447 1.0136 1.5873 0.9834 1.7792 0.9656 0.9661 0.9662 1.7863 1.0317 1.029 1.5142 1.5264 0.9652 1.7137 0.9659 0.9874 0.9882 1.7605 1.7466 0.966 0.9915 0.9821 0.9829 1.7222 0.966 0.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 8 8 11 4 4 10 5 5 14 3 3 3 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 15 1 1 1 3 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 28 3 24 24 15 11 23 23 10 12 12 14 21 21 4 16 28 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 17 105.2932 113.2301 96.0314 163.534 104.6074 110.5606 110.0614 107.6405 107.1166 107.7574 105.3331 106.4336 111.5703 104.4228 124.5845 100.5112 114.7695 102.5698 107.0228 114.8968 111.7956 109.7197 106.024 116.1951 96.6481 110.5091 105.4288 105.9579 120.691 101.4241 103.361 107.2248 119.1728 102.0996 110.5931 105.5633 105.7103 162.3159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 13 9 9 17 13 7 1 22 9 13 9 9 17 13 7 1 4 5 10 12 18 21 23 24 27 4 5 10 12 18 21 23 24 15 17 19 25 22 19 22 22 25 15 17 19 25 22 19 22 22 5 9 5 1 3 1 2 4 4 5 9 5 1 3 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.6323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5777 177.979 179.6744 168.7592 173.3555 182.1295 164.1943 170.9837 184.1526 179.4057 181.2431 183.1717 172.6797 179.4156 180.5404 178.9239 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 24 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 10 10 10 12 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 3 4 16 5 5 5 6 6 6 28 28 28 5 6 18 18 18 23 23 24 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 3 3 22 22 22 22 22 22 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 25 25 25 25 25 15 15 18 23 27 18 23 27 4 16 28 18 24 27 18 24 27 3 16 28 3 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 17 17 17 23 24 27 23 24 27 23 24 27 15 15 15 12 26 12 26 12 136.1243 20.0159 -80.6083 48.1062 175.3537 27.1615 155.8761 -76.8764 50.7274 -174.6229 -55.31 75.2688 -40.9047 -156.3442 -39.9184 -156.0919 88.4685 -152.6766 66.3824 -48.9996 -38.7001 -179.6412 64.9768 172.4247 58.3669 57.7893 -56.2684 101.027 -12.971 -144.3741 101.6279 -31.4521 -153.1647 101.9436 -149.7213 88.5662 -16.3255 -25.4357 -141.9053 -139.1295 104.4009 61.4766 -46.0362 -167.1803 98.3371 -143.5475 -39.4834 -33.0733 85.042 -170.8938 -150.8658 -32.7504 71.3137 85.2553 -142.3111 -30.7769 -41.2302 -157.002 -178.6757 65.5525 62.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251235993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6633,.3206,1.5982;-3.211,-.4617,1.7193;-1.8129,.0846,2.0083;.8732,.7986,1.6814;1.7015,-1.645,-.7736;-.3026,-2.6749,-.1027;-3.4568,-.0796,-2.8711;-4.1675,-.6287,-2.5235;1.4121,1.5262,1.225;2.3076,1.0891,.9135;-3.0736,-.6096,-3.5778;.8839,1.8046,.3747;2.6161,-1.502,-1.0981;3.0853,-2.3103,-.868;.0093,-.3927,2.2343;.3927,-.8242,3.006;.093,-1.7975,-.0701;-.5576,-1.1888,-.4993;3.5292,.4308,.4675;4.0024,1.0461,-.1039;3.2253,-.3037,-.1321;-1.5968,.1025,-.9051;-2.2709,.0251,-1.6186;-2.0877,.2083,-.0583;.1239,2.1349,-.8499;-.3832,2.9366,-.68;-.5508,1.4133,-.9399;.0653,-1.0427,1.4939; 0.000000 0.962583 0.000000 0.973158 1.528565 0.000000 3.569666 4.274364 2.798523 0.000000 5.342372 5.634466 4.804308 3.561518 0.000000 4.175967 4.083635 3.788361 4.078054 2.351032 0.000000 4.556800 4.612852 5.151436 6.343949 5.784316 4.934412 0.000000 4.489115 4.352532 5.156503 6.717644 6.208032 4.998408 0.962949 0.000000 4.266424 5.056609 3.618363 1.013983 3.759617 4.727809 6.562293 7.058824 0.000000 5.076366 5.788676 4.380176 1.652756 3.269410 4.691850 6.994071 7.529247 1.043964 0.000000 5.274884 5.300952 5.768440 6.724539 5.633586 4.901034 0.962873 1.519304 6.910173 7.212070 0.000000 4.035138 4.869537 3.591617 1.649166 3.726579 4.658545 5.738271 6.311671 1.039041 1.681975 6.092027 0.000000 6.201988 6.555530 5.637646 4.007032 0.980949 3.299332 6.484395 6.986502 4.002058 3.294792 6.270430 4.012972 0.000000 6.786060 7.053688 6.164482 4.588894 1.538311 3.492410 7.196373 7.626987 4.679585 3.915909 6.940290 4.829405 0.962464 0.000000 2.838332 3.261877 1.897157 1.571967 3.671455 3.281360 6.178738 6.335417 2.582364 3.036852 6.582666 3.008512 4.373933 4.771125 0.000000 3.554164 3.843654 2.585807 2.149135 4.083176 3.684123 7.064997 7.170046 3.120151 3.421427 7.443677 3.751771 4.716655 4.946375 0.963768 0.000000 3.855786 3.987818 3.390352 3.227415 1.762204 0.963021 4.837136 5.053390 3.803199 3.768854 4.872609 3.714685 2.740450 3.139014 2.700183 3.240366 0.000000 3.333482 3.534329 3.079811 3.279072 2.320933 1.559063 3.906598 4.176424 3.771500 3.923498 4.017853 3.435490 3.244825 3.829378 2.903049 3.650119 0.988898 0.000000 6.295895 6.913295 5.570629 2.943322 3.031535 4.965262 7.759623 8.325119 2.501091 1.457592 7.813092 2.982213 2.649718 3.081306 4.023633 4.225698 4.130626 4.501087 0.000000 6.917811 7.591501 6.261296 3.611193 3.603499 5.690320 8.035255 8.683700 2.950589 1.977219 8.054801 3.244937 3.066524 3.562374 4.845888 5.118555 4.834357 5.093619 0.963873 0.000000 6.169263 6.699120 5.487748 3.168010 2.128983 4.250835 7.225182 7.776715 2.911669 1.968613 7.186288 3.191285 1.655361 2.141810 3.993816 4.259350 3.470792 3.902341 0.995751 1.557854 0.000000 2.729785 3.132358 2.921405 3.643529 3.734932 3.167423 2.712586 3.124479 3.951938 4.418638 3.135502 3.269395 4.512221 5.267326 3.560950 4.484852 2.676297 1.706505 5.316723 5.734401 4.900499 0.000000 3.254121 3.501795 3.656142 4.623189 4.391267 3.669042 1.728028 2.200719 4.889218 5.339098 2.210309 4.134380 5.146443 5.891201 4.496509 5.404037 3.362686 2.379484 6.177213 6.533887 5.703167 0.984661 0.000000 1.757244 2.206935 2.088373 3.484520 4.278396 3.391357 3.141549 3.332173 3.953806 4.586774 3.745384 3.400913 5.111992 5.810257 3.164546 4.075375 2.962936 2.118452 5.645860 6.147665 5.338135 0.984550 1.581708 0.000000 4.129639 4.946209 4.015481 2.958871 4.096655 4.886155 4.670221 5.371614 2.517050 2.995258 5.019726 1.478657 4.415892 5.341342 3.989254 4.867948 4.009105 3.410947 4.029346 4.096943 4.010108 2.663534 3.282901 3.038040 0.000000 4.151283 5.030110 4.171901 3.424313 5.034449 5.641668 4.831744 5.516399 2.973483 3.632119 5.311393 1.999801 5.373240 6.292460 4.441971 5.322821 4.796902 4.133044 4.785621 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3.89292 3.90166 3.91166 3.91548 3.93047 3.94791 3.95712 3.97994 4.95835 4.97587 4.97819 4.99006 5.01061 5.03382 5.06438 5.08479 5.17251 5.35333 5.37272 5.38675 5.40117 5.41995 5.46230 5.47858 5.50783 5.59354 5.64178 5.65061 5.65717 5.66439 5.66647 5.68630 5.75627 5.76381 5.81539 49.86183 49.86511 49.87570 49.88166 49.90573 49.92426 49.93208 49.94227 49.98706 1-A. 2.5151 -0.6622 -7.0571 7.5211 -27.5253 -51.5278 -35.1793 -7.1677 -9.5471 0.6822 10.5522 -13.4503 2.8981 -7.1677 -9.5471 0.6822 76.6264 -15.2256 -26.8300 12.9630 -61.7760 -46.9013 -12.9829 9.3145 -36.8406 8.1700 -1408.1103 -792.3352 -387.8190 -57.8531 -253.6813 -140.8192 -36.5334 9.9258 43.0619 -298.8640 -317.8302 -165.9698 15.4106 4.3028 54.6436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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5.803751 4.950363 0.000000 4.815720 4.808069 5.412956 6.903242 6.290799 5.088507 0.966118 0.000000 4.127897 4.995348 3.521819 1.013550 3.801336 4.773724 6.671345 7.234643 0.000000 4.960744 5.786406 4.296812 1.650935 3.322081 4.746141 7.072454 7.676074 1.031747 0.000000 5.503161 5.701937 5.938639 6.843154 5.671308 4.955742 0.966197 1.528969 7.022252 7.295377 0.000000 3.883572 4.808399 3.488974 1.643187 3.789745 4.717494 5.862307 6.493171 1.029010 1.664620 6.220545 0.000000 6.212382 6.789011 5.627013 4.034145 0.983356 3.309496 6.467071 7.031837 4.037818 3.346250 6.262406 4.059645 0.000000 6.876798 7.376128 6.237431 4.702630 1.549395 3.528154 7.148345 7.647512 4.791123 4.047528 6.886971 4.929315 0.965226 0.000000 2.796663 3.294406 1.844677 1.587302 3.703066 3.321709 6.273746 6.513405 2.597452 3.066205 6.699006 3.015897 4.415493 4.907285 0.000000 3.499272 3.840839 2.521617 2.176513 4.159051 3.749425 7.157013 7.342542 3.153112 3.490411 7.564510 3.772153 4.815955 5.157829 0.965903 0.000000 3.931989 4.288124 3.414238 3.255347 1.779165 0.965634 4.873680 5.162324 3.840453 3.815637 4.943787 3.768885 2.759653 3.193622 2.717913 3.284860 0.000000 3.400764 3.818164 3.097412 3.301740 2.334014 1.560719 3.954666 4.295591 3.802183 3.954805 4.103439 3.485871 3.247898 3.854247 2.911324 3.675792 0.988215 0.000000 6.264855 7.030375 5.557615 2.992955 3.090276 5.043824 7.845177 8.480403 2.545426 1.514186 7.897430 3.024346 2.700925 3.203154 4.105453 4.358262 4.206903 4.564321 0.000000 6.907159 7.724208 6.272728 3.690078 3.699321 5.798033 8.168681 8.878361 3.033591 2.061760 8.181880 3.339627 3.147786 3.675905 4.948320 5.259669 4.945860 5.200756 0.966001 0.000000 6.181222 6.892291 5.502375 3.222737 2.203875 4.344140 7.304545 7.926336 2.956786 2.018594 7.267626 3.244358 1.713656 2.254880 4.086488 4.404978 3.565168 3.980426 0.991524 1.562992 0.000000 2.763080 3.315936 2.947098 3.693677 3.777835 3.208488 2.767999 3.246205 3.999067 4.455886 3.222476 3.324334 4.529751 5.302648 3.600781 4.529463 2.717895 1.746550 5.391920 5.855661 4.985617 0.000000 3.332346 3.723487 3.704894 4.673292 4.414352 3.682624 1.786336 2.310104 4.940349 5.374870 2.304046 4.199287 5.142805 5.885889 4.530098 5.438935 3.382592 2.401256 6.242993 6.649913 5.774785 0.982121 0.000000 1.804411 2.358176 2.141027 3.537299 4.333460 3.462633 3.218055 3.490378 3.992606 4.620123 3.851219 3.431765 5.145111 5.882691 3.218049 4.124143 3.021432 2.167182 5.728072 6.267402 5.433497 0.982940 1.581917 0.000000 4.001520 4.916833 3.952018 2.999844 4.182988 4.964221 4.772868 5.519329 2.554430 3.016243 5.125741 1.526359 4.471818 5.423323 4.032464 4.924180 4.087965 3.482450 4.091945 4.211850 4.082375 2.704608 3.336431 3.045586 0.000000 4.034495 4.960592 4.146234 3.507539 5.129275 5.738051 4.955137 5.681667 3.048236 3.676626 5.426972 2.073654 5.434966 6.384563 4.523068 5.407856 4.892644 4.221357 4.863479 4.931722 4.962752 3.148718 3.664466 3.305330 0.965965 0.000000 3.400527 4.244051 3.443721 3.096996 3.886185 4.266569 3.888557 4.590344 2.965057 3.448835 4.277154 2.030171 4.356262 5.277890 3.750346 4.699355 3.474928 2.721493 4.494956 4.759004 4.307576 1.722186 2.362077 2.154474 0.990308 1.559436 0.000000 3.080984 3.504572 2.245532 2.043706 2.894607 2.352206 5.789723 6.029027 2.944346 3.190782 6.105452 3.207618 3.708336 4.159304 0.987425 1.570479 1.760547 2.116349 3.986282 4.846086 3.731113 3.200504 4.087735 3.015543 4.027667 4.665835 3.604720 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9051,2.3955,-.4828;2.4737,2.645,-1.2216;1.0016,2.3525,-.8555;-1.3965,1.5484,.1361;-1.3865,-1.8112,-1.1303;.326,-1.0514,-2.5566;4.1882,-1.6696,.4778;4.8242,-1.4248,-.207;-1.7665,1.285,1.0422;-2.5042,.5808,.886;4.0321,-2.613,.3393;-1.0028,.8299,1.5604;-2.1301,-2.3211,-.7378;-2.6074,-2.6953,-1.4886;-.7175,1.8282,-1.2711;-1.2859,2.2722,-1.9136;-.0681,-.7724,-1.7203;.676,-.7202,-1.0721;-3.5628,-.4638,.6013;-3.8842,-.8531,1.4249;-3.092,-1.1923,.1209;1.8099,-.2845,.1829;2.6646,-.7599,.2733;2.0181,.6456,-.0572;.1317,.0951,2.2695;.5633,.6746,2.9106;.81,-.084,1.5706;-.5502,.9175,-1.6139; 0.8486930 0.4760850 0.4233969 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= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 9.89530161e-01 -2.60546782e-01 -2.77647808e+00 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 -0.000990604 0.002267338 -0.000365775 -0.002725056 -0.002182674 0.000710629 0.003971928 -0.000300325 0.001232868 0.000618577 0.000988770 -0.000254002 -0.002944122 -0.000405668 0.000963022 -0.000765856 -0.002583598 -0.000095034 0.000238636 0.002212993 0.000172132 -0.003238080 -0.001519602 0.001379878 -0.000207458 0.000413607 0.000276303 -0.002159278 0.001344064 0.000609526 0.001680157 -0.001256772 -0.003284298 0.001430616 -0.000942693 0.002443359 0.000669113 0.001165500 -0.001697069 0.001972197 -0.002931312 -0.000041032 -0.002268189 0.000688606 0.000422301 0.000595123 -0.000623047 0.002209930 0.001428137 0.000723276 0.000073019 -0.000543889 0.000762524 -0.000493195 0.001582774 -0.001013672 0.000660326 0.002188633 0.001774185 -0.000989461 0.000291225 -0.000172474 -0.000212961 0.000354315 0.000103433 -0.000526437 0.000212596 0.000458509 0.000215278 -0.000466114 -0.000001533 -0.000003515 0.000899147 0.000573711 -0.001702577 -0.001108110 0.002706168 -0.000206239 -0.000870815 -0.001274133 -0.000457078 0.000154401 -0.000975181 -0.001039898 0.003971928 0.001419410 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766920769635 -688.766958322961 -0.000037553326 -688.766958576815 -0.000000253855 -688.766958665259 -0.000000088444 -688.766958682263 -0.000000017004 -688.766958682488 -0.000000000225 -688.766958682628 -0.000000000141 -688.766958683 7 6.863522731973e+02 -2.812606347034e+03 8.384818333840e+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) PT39478.600S Tue Aug 1 13:21:46 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 -0.681552 0.314126 0.372490 0.479588 0.416068 0.340670 -0.640180 0.322864 -0.702801 0.535644 0.324423 0.502244 -0.732592 0.320764 -0.724074 0.354875 -0.714552 0.408188 -0.758742 0.330224 0.465582 -0.914744 0.519587 0.419470 -0.755592 0.334437 0.463631 0.399955 1.00000 -19.17566 -19.14486 -19.14059 -19.13712 -19.13684 -19.13619 -19.12845 -19.12803 -19.12516 -1.08079 -1.03729 -1.03119 -1.02926 -1.02585 -1.01947 -1.01550 -1.00943 -1.00166 -0.57585 -0.57340 -0.55987 -0.54699 -0.54487 -0.54199 -0.54036 -0.53919 -0.53536 -0.52897 -0.44482 -0.43931 -0.42893 -0.41687 -0.41027 -0.40520 -0.40042 -0.39102 -0.38192 -0.34425 -0.34067 -0.33796 -0.33729 -0.33544 -0.32838 -0.32725 -0.32451 -0.00008 0.02771 0.03993 0.04614 0.05988 0.06827 0.08190 0.10154 0.10354 0.11184 0.11699 0.12350 0.13009 0.13399 0.13571 0.14225 0.14931 0.15469 0.16247 0.16514 0.17151 0.17425 0.18476 0.19076 0.19355 0.20094 0.20756 0.21268 0.22188 0.22672 0.23223 0.23832 0.24665 0.25217 0.25862 0.26130 0.26727 0.27903 0.28001 0.28197 0.28763 0.29714 0.30102 0.31126 0.31638 0.32672 0.34589 0.35593 0.36328 0.36608 0.39689 0.41703 0.45818 0.46263 0.48055 0.48838 0.49651 0.50258 0.51388 0.52269 0.53624 0.55076 0.55373 0.55948 0.57788 0.58502 0.59972 0.61231 0.62269 0.62405 0.64329 0.66104 0.68288 0.69315 0.91195 0.92128 0.92737 0.94045 0.95223 0.96034 0.97097 0.98433 0.98853 1.00321 1.01775 1.02579 1.03285 1.03635 1.04534 1.05699 1.07036 1.07915 1.08178 1.08931 1.09382 1.10641 1.10811 1.12133 1.14534 1.15305 1.16436 1.19679 1.20093 1.23472 1.24305 1.26185 1.26746 1.28506 1.29303 1.29789 1.30773 1.31884 1.32296 1.33536 1.34284 1.36428 1.36800 1.39389 1.40077 1.40640 1.41289 1.43041 1.44690 1.47075 1.50072 1.51504 1.53313 1.55926 1.56749 1.58569 1.59936 1.60227 1.61535 1.62266 1.64275 1.64495 1.65214 1.66193 1.67939 1.71938 1.72721 1.76452 1.77800 1.83270 1.86057 1.86577 1.88592 1.96743 2.00370 2.01975 2.02139 2.02583 2.03476 2.04782 2.08509 2.19463 2.22170 2.25355 2.26026 2.28328 2.28877 2.33254 2.34298 2.36507 2.38364 2.42095 2.42833 2.54030 2.55667 2.56485 2.58563 2.59172 2.59607 2.61335 2.64947 2.68244 2.69993 2.72421 2.72958 2.74510 2.76393 2.78595 2.80442 2.82110 2.83774 2.85460 3.06308 3.08625 3.08969 3.09296 3.10312 3.11096 3.11727 3.12050 3.13231 3.14084 3.15041 3.15460 3.17022 3.18291 3.19438 3.20529 3.27612 3.28403 3.28862 3.29472 3.29795 3.30132 3.30376 3.32413 3.33663 3.35678 3.50996 3.65565 3.66799 3.68709 3.71075 3.71626 3.72501 3.72968 3.74743 3.85090 3.86832 3.87068 3.90005 3.90556 3.90942 3.91762 3.93450 3.94555 3.96580 4.95793 4.96927 4.97648 4.98508 5.00296 5.02750 5.06467 5.08060 5.14841 5.35805 5.37028 5.37636 5.39538 5.39881 5.45258 5.47080 5.49690 5.58888 5.63297 5.64092 5.64756 5.65645 5.66237 5.68366 5.72850 5.73644 5.75993 49.85465 49.85696 49.87214 49.87660 49.90024 49.91616 49.92148 49.93590 49.96907 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 -0.712453 0.324867 0.384994 0.485842 0.412125 0.341421 -0.647111 0.324264 -0.672020 0.529958 0.324698 0.494121 -0.737532 0.324305 -0.716011 0.358224 -0.709454 0.404359 -0.751616 0.332132 0.448577 -0.877303 0.503623 0.405708 -0.739627 0.332002 0.441847 0.390058 1.00000 9.73181953e-01 -2.58737803e-01 -2.67726025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4736 -0.6576 -6.8049 7.2704 -24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539 10.5448 -10.7494 0.2046 -6.1455 -9.2520 1.0539 88.9047 -19.3891 -25.8128 19.2256 -63.6303 -37.7230 -15.5830 11.2700 -42.9172 4.8722 -1333.0388 -793.2218 -396.8410 -81.0254 -263.3926 -99.5638 -35.6275 4.9373 45.6356 -246.8158 -325.4459 -153.4531 4.7360 12.0856 49.5505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7669587 3.8E-9 6.841E-6 5.2193253,-0.2862407,-4.9330846,8.4562487,5.8287647,0.4151441 C01 [X(H19O9)] -1.138126 -2.5893215 0.4264202 -0.000002929 0.000007108 -0.000007751 -0.000001309 0.000009907 -0.000006805 -0.000002338 0.000007714 0.000003437 -0.000004452 -0.000006893 0.000004212 -0.000001870 -0.000004156 0.000002696 -0.000011445 0.000002204 -0.000000826 0.000001191 0.000008602 -0.000008860 0.000005240 0.000012350 -0.000009030 0.000005518 -0.000000197 0.000007465 -0.000002577 -0.000004535 0.000001216 0.000003553 0.000009405 -0.000004024 0.000005393 -0.000000874 -0.000004334 0.000002488 -0.000008707 0.000016357 -0.000009564 -0.000008846 0.000001481 -0.000005320 -0.000004346 -0.000004405 -0.000008109 0.000001192 -0.000000642 -0.000002959 -0.000000406 -0.000000876 -0.000002416 -0.000001892 0.000001930 0.000006292 -0.000017928 -0.000004382 -0.000001314 -0.000012780 0.000012664 -0.000002665 -0.000006775 0.000009366 -0.000016098 0.000003291 -0.000007927 0.000014520 0.000008090 0.000002132 0.000011803 0.000007273 -0.000004408 0.000009296 -0.000002653 0.000001083 0.000011875 -0.000000317 0.000000084 0.000003588 0.000000923 -0.000001289 -0.000005392 0.000003248 0.000001436 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:-2.5747,.4666,1.6583;-3.2677,-.131,1.9651;-1.7439,.1134,2.0353;.877,.7557,1.72;1.7131,-1.6736,-.7878;-.2903,-2.7292,-.1425;-3.4516,-.1821,-2.9753;-4.2014,-.732,-2.713;1.4034,1.5014,1.2794;2.2934,1.1006,.9451;-3.0423,-.6614,-3.7076;.8668,1.8049,.4554;2.6111,-1.4929,-1.1454;3.093,-2.3246,-1.0577;-.002,-.4515,2.258;.3388,-.8763,3.0558;.0929,-1.8456,-.0732;-.5594,-1.2318,-.4908;3.5739,.4565,.4572;4.0821,1.0781,-.08;3.2877,-.2657,-.1591;-1.6287,.0842,-.9094;-2.292,-.0176,-1.6265;-2.1244,.2068,-.0696;.0803,2.1775,-.7985;-.4301,2.9845,-.6521;-.5873,1.4558,-.9176;.0683,-1.1112,1.5267; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF120 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:-2.5747,.4666,1.6583;-3.2677,-.131,1.9651;-1.7439,.1134,2.0353;.877,.7557,1.72;1.7131,-1.6736,-.7878;-.2903,-2.7292,-.1425;-3.4516,-.1821,-2.9753;-4.2014,-.732,-2.713;1.4034,1.5014,1.2794;2.2934,1.1006,.9451;-3.0423,-.6614,-3.7076;.8668,1.8049,.4554;2.6111,-1.4929,-1.1454;3.093,-2.3246,-1.0577;-.002,-.4515,2.258;.3388,-.8763,3.0558;.0929,-1.8456,-.0732;-.5594,-1.2318,-.4908;3.5739,.4565,.4572;4.0821,1.0781,-.08;3.2877,-.2657,-.1591;-1.6287,.0842,-.9094;-2.292,-.0176,-1.6265;-2.1244,.2068,-.0696;.0803,2.1775,-.7985;-.4301,2.9845,-.6521;-.5873,1.4558,-.9176;.0683,-1.1112,1.5267; Optimization basicity/ CONF120 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/CONF120/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 15 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9651 0.9783 1.8044 1.8447 1.0136 1.5873 0.9834 1.7792 0.9656 0.9661 0.9662 1.7863 1.0317 1.029 1.5142 1.5264 0.9652 1.7137 0.9659 0.9874 0.9882 1.7605 1.7466 0.966 0.9915 0.9821 0.9829 1.7222 0.966 0.9903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 8 8 11 4 4 10 5 5 14 3 3 3 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 15 1 1 1 3 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 28 3 24 24 15 11 23 23 10 12 12 14 21 21 4 16 28 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 17 105.2932 113.2301 96.0314 163.534 104.6074 110.5606 110.0614 107.6405 107.1166 107.7574 105.3331 106.4336 111.5703 104.4228 124.5845 100.5112 114.7695 102.5698 107.0228 114.8968 111.7956 109.7197 106.024 116.1951 96.6481 110.5091 105.4288 105.9579 120.691 101.4241 103.361 107.2248 119.1728 102.0996 110.5931 105.5633 105.7103 162.3159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 13 9 9 17 13 7 1 22 9 13 9 9 17 13 7 1 22 4 5 10 12 18 21 23 24 27 4 5 10 12 18 21 23 24 27 15 17 19 25 22 19 22 22 25 15 17 19 25 22 19 22 22 25 5 9 5 1 3 1 2 4 4 5 9 5 1 3 1 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5777 177.979 179.6744 168.7592 173.3555 182.1295 164.1943 170.9837 184.1526 179.4057 181.2431 183.1717 172.6797 179.4156 180.5404 178.9239 178.9302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 24 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 10 10 10 12 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 3 4 16 5 5 5 6 6 6 28 28 28 5 6 18 18 18 23 23 24 24 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 3 3 22 22 22 22 22 22 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 25 25 25 25 25 25 15 15 18 23 27 18 23 27 4 16 28 18 24 27 18 24 27 3 16 28 3 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 17 17 17 23 24 27 23 24 27 23 24 27 15 15 15 12 26 12 26 12 26 136.1243 20.0159 -80.6083 48.1062 175.3537 27.1615 155.8761 -76.8764 50.7274 -174.6229 -55.31 75.2688 -40.9047 -156.3442 -39.9184 -156.0919 88.4685 -152.6766 66.3824 -48.9996 -38.7001 -179.6412 64.9768 172.4247 58.3669 57.7893 -56.2684 101.027 -12.971 -144.3741 101.6279 -31.4521 -153.1647 101.9436 -149.7213 88.5662 -16.3255 -25.4357 -141.9053 -139.1295 104.4009 61.4766 -46.0362 -167.1803 98.3371 -143.5475 -39.4834 -33.0733 85.042 -170.8938 -150.8658 -32.7504 71.3137 85.2553 -142.3111 -30.7769 -41.2302 -157.002 -178.6757 65.5525 62.7377 -53.0341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00039 0.00052 0.00076 0.00099 0.00132 0.00177 0.00191 0.00218 0.00279 0.00300 0.00382 0.00407 0.00452 0.00478 0.00495 0.00638 0.00734 0.00744 0.00782 0.00827 0.00900 0.00962 0.01010 0.01068 0.01096 0.01172 0.01199 0.01258 0.01274 0.01307 0.01378 0.01413 0.01504 0.01515 0.01566 0.01680 0.01742 0.01804 0.01919 0.02002 0.02041 0.02151 0.02229 0.02493 0.02667 0.03118 0.03232 0.03497 0.03743 0.04874 0.05125 0.05312 0.05564 0.06074 0.06533 0.06722 0.06920 0.07552 0.31858 0.33168 0.35040 0.39344 0.41585 0.42058 0.43307 0.44251 0.45565 0.46057 0.46750 0.52324 0.52370 0.52459 0.52517 0.52522 0.52597 0.52655 0.52663 Angle between quadratic step and forces= 71.35 degrees. 1 2 0.00055801 0.00000019 0.00000029 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82374 1.84877 3.40984 3.48593 1.91533 2.99957 1.85827 3.36214 1.82478 1.82570 1.82585 3.37569 1.94972 1.94455 2.86140 2.88440 1.82401 3.23834 1.82529 1.86596 1.86746 3.32695 3.30050 1.82548 1.87371 1.85594 1.85749 3.25446 1.82541 1.87141 1.83771 1.97624 1.67606 2.85421 1.82574 1.92965 1.92093 1.87868 1.86954 1.88072 1.83841 1.85762 1.94727 1.82252 2.17441 1.75425 2.00311 1.79018 1.86790 2.00533 1.95120 1.91497 1.85047 2.02799 1.68683 1.92875 1.84008 1.84931 2.10646 1.77018 1.80399 1.87143 2.07996 1.78197 1.93021 1.84243 1.84499 2.83295 3.06536 3.04696 3.10632 3.13591 2.94540 3.02562 3.17876 2.86573 2.98423 3.21407 3.13122 3.16329 3.19695 3.01383 3.13139 3.15102 3.12281 3.12292 2.37582 0.34934 -1.40688 0.83961 3.06050 0.47406 2.72055 -1.34175 0.88536 -3.04774 -0.96534 1.31369 -0.71392 -2.72872 -0.69671 -2.72432 1.54407 -2.66471 1.15859 -0.85521 -0.67544 -3.13533 1.13406 3.00938 1.01870 1.00861 -0.98207 1.76325 -0.22639 -2.51980 1.77374 -0.54894 -2.67323 1.77925 -2.61313 1.54577 -0.28493 -0.44394 -2.47672 -2.42827 1.82214 1.07297 -0.80348 -2.91785 1.71631 -2.50538 -0.68912 -0.57724 1.48426 -2.98266 -2.63310 -0.57160 1.24466 1.48799 -2.48380 -0.53716 -0.71960 -2.74020 -3.11848 1.14411 1.09498 -0.92562 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00017 -0.00004 0.00005 -0.00021 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00034 -0.00005 0.00004 0.00021 -0.00014 -0.00001 -0.00027 -0.00000 -0.00000 -0.00002 -0.00008 0.00009 -0.00001 -0.00001 -0.00004 0.00000 -0.00009 -0.00000 0.00001 -0.00002 -0.00028 0.00022 -0.00032 -0.00001 -0.00005 -0.00003 -0.00010 -0.00002 -0.00008 0.00003 0.00053 0.00089 -0.00041 0.00023 0.00019 -0.00015 0.00020 0.00002 0.00043 0.00026 -0.00078 -0.00003 0.00006 0.00004 -0.00023 -0.00021 0.00003 0.00030 -0.00012 -0.00005 0.00007 -0.00008 -0.00022 -0.00013 0.00009 -0.00000 0.00015 0.00001 0.00006 -0.00007 -0.00003 -0.00007 -0.00003 0.00002 0.00036 -0.00000 -0.00014 0.00005 0.00009 -0.00005 -0.00000 0.00013 0.00006 -0.00003 0.00002 -0.00131 -0.00109 -0.00003 0.00026 0.00003 0.00005 0.00034 0.00011 0.00139 0.00089 0.00123 -0.00068 -0.00080 -0.00051 -0.00062 -0.00074 -0.00045 -0.00067 -0.00043 -0.00049 -0.00079 -0.00055 -0.00061 -0.00050 -0.00032 -0.00038 -0.00020 0.00054 0.00057 0.00040 0.00042 0.00134 0.00083 0.00104 0.00004 -0.00047 -0.00027 0.00026 0.00065 -0.00051 -0.00012 -0.00042 -0.00009 -0.00003 0.00092 0.00106 0.00078 0.00016 0.00030 0.00002 0.00009 0.00023 -0.00005 0.00043 0.00034 0.00036 -0.00039 -0.00029 -0.00074 -0.00063 -0.00059 -0.00048 -0.00000 0.00000 -0.00017 -0.00004 0.00005 -0.00021 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00034 -0.00005 0.00004 0.00021 -0.00014 -0.00001 -0.00027 -0.00000 -0.00000 -0.00002 -0.00008 0.00009 -0.00001 -0.00001 -0.00004 0.00000 -0.00009 -0.00000 0.00001 -0.00002 -0.00028 0.00022 -0.00032 -0.00001 -0.00005 -0.00003 -0.00010 -0.00002 -0.00008 0.00003 0.00053 0.00089 -0.00041 0.00023 0.00019 -0.00015 0.00020 0.00002 0.00043 0.00026 -0.00078 -0.00003 0.00006 0.00004 -0.00023 -0.00021 0.00003 0.00030 -0.00012 -0.00005 0.00007 -0.00008 -0.00022 -0.00013 0.00009 -0.00000 0.00015 0.00001 0.00006 -0.00007 -0.00003 -0.00007 -0.00003 0.00002 0.00036 -0.00000 -0.00014 0.00005 0.00009 -0.00005 -0.00000 0.00013 0.00006 -0.00003 0.00002 -0.00131 -0.00109 -0.00003 0.00026 0.00003 0.00005 0.00034 0.00011 0.00139 0.00089 0.00123 -0.00068 -0.00080 -0.00051 -0.00062 -0.00074 -0.00045 -0.00067 -0.00043 -0.00049 -0.00079 -0.00055 -0.00061 -0.00050 -0.00032 -0.00038 -0.00020 0.00054 0.00057 0.00040 0.00042 0.00134 0.00083 0.00104 0.00004 -0.00047 -0.00027 0.00026 0.00065 -0.00051 -0.00013 -0.00042 -0.00009 -0.00003 0.00092 0.00106 0.00078 0.00016 0.00030 0.00002 0.00009 0.00023 -0.00005 0.00043 0.00034 0.00036 -0.00039 -0.00029 -0.00074 -0.00063 -0.00059 -0.00048 1.82374 1.84877 3.40968 3.48589 1.91538 2.99936 1.85826 3.36211 1.82478 1.82569 1.82584 3.37603 1.94967 1.94459 2.86161 2.88426 1.82400 3.23807 1.82529 1.86596 1.86744 3.32687 3.30059 1.82547 1.87370 1.85590 1.85749 3.25437 1.82541 1.87142 1.83769 1.97596 1.67628 2.85388 1.82573 1.92960 1.92090 1.87859 1.86952 1.88065 1.83844 1.85815 1.94815 1.82211 2.17464 1.75445 2.00296 1.79038 1.86792 2.00576 1.95146 1.91419 1.85044 2.02805 1.68687 1.92852 1.83987 1.84934 2.10676 1.77007 1.80394 1.87150 2.07988 1.78175 1.93008 1.84252 1.84499 2.83310 3.06538 3.04701 3.10625 3.13588 2.94533 3.02559 3.17878 2.86609 2.98423 3.21393 3.13127 3.16338 3.19690 3.01382 3.13153 3.15108 3.12278 3.12294 2.37451 0.34826 -1.40691 0.83987 3.06053 0.47411 2.72089 -1.34164 0.88675 -3.04685 -0.96412 1.31301 -0.71472 -2.72923 -0.69733 -2.72506 1.54362 -2.66538 1.15816 -0.85570 -0.67623 -3.13588 1.13345 3.00887 1.01837 1.00823 -0.98227 1.76380 -0.22582 -2.51940 1.77417 -0.54760 -2.67239 1.78029 -2.61309 1.54530 -0.28520 -0.44367 -2.47606 -2.42878 1.82202 1.07255 -0.80357 -2.91788 1.71723 -2.50432 -0.68833 -0.57708 1.48456 -2.98264 -2.63301 -0.57137 1.24461 1.48842 -2.48346 -0.53680 -0.72000 -2.74049 -3.11922 1.14348 1.09439 -0.92610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002212 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.943371e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 599.0172647079 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) -0.0244012016 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.978327 1.544855 0.000000 3.464335 4.245531 2.716795 0.000000 5.380510 5.896342 4.807745 3.590317 0.000000 4.321448 4.478591 3.864736 4.120260 2.354655 0.000000 4.760296 4.944094 5.301850 6.454621 5.803751 4.950363 0.000000 4.815720 4.808069 5.412956 6.903242 6.290799 5.088507 0.966118 0.000000 4.127897 4.995348 3.521819 1.013550 3.801336 4.773724 6.671345 7.234643 0.000000 4.960744 5.786406 4.296812 1.650935 3.322081 4.746141 7.072454 7.676074 1.031747 0.000000 5.503161 5.701937 5.938639 6.843154 5.671308 4.955742 0.966197 1.528969 7.022252 7.295377 0.000000 3.883572 4.808399 3.488974 1.643187 3.789745 4.717494 5.862307 6.493171 1.029010 1.664620 6.220545 0.000000 6.212382 6.789011 5.627013 4.034145 0.983356 3.309496 6.467071 7.031837 4.037818 3.346250 6.262406 4.059645 0.000000 6.876798 7.376128 6.237431 4.702630 1.549395 3.528154 7.148345 7.647512 4.791123 4.047528 6.886971 4.929315 0.965226 0.000000 2.796663 3.294406 1.844677 1.587302 3.703066 3.321709 6.273746 6.513405 2.597452 3.066205 6.699006 3.015897 4.415493 4.907285 0.000000 3.499272 3.840839 2.521617 2.176513 4.159051 3.749425 7.157013 7.342542 3.153112 3.490411 7.564510 3.772153 4.815955 5.157829 0.965903 0.000000 3.931989 4.288124 3.414238 3.255347 1.779165 0.965634 4.873680 5.162324 3.840453 3.815637 4.943787 3.768885 2.759653 3.193622 2.717913 3.284860 0.000000 3.400764 3.818164 3.097412 3.301740 2.334014 1.560719 3.954666 4.295591 3.802183 3.954805 4.103439 3.485871 3.247898 3.854247 2.911324 3.675792 0.988215 0.000000 6.264855 7.030375 5.557615 2.992955 3.090276 5.043824 7.845177 8.480403 2.545426 1.514186 7.897430 3.024346 2.700925 3.203154 4.105453 4.358262 4.206903 4.564321 0.000000 6.907159 7.724208 6.272728 3.690078 3.699321 5.798033 8.168681 8.878361 3.033591 2.061760 8.181880 3.339627 3.147786 3.675905 4.948320 5.259669 4.945860 5.200756 0.966001 0.000000 6.181222 6.892291 5.502375 3.222737 2.203875 4.344140 7.304545 7.926336 2.956786 2.018594 7.267626 3.244358 1.713656 2.254880 4.086488 4.404978 3.565168 3.980426 0.991524 1.562992 0.000000 2.763080 3.315936 2.947098 3.693677 3.777835 3.208488 2.767999 3.246205 3.999067 4.455886 3.222476 3.324334 4.529751 5.302648 3.600781 4.529463 2.717895 1.746550 5.391920 5.855661 4.985617 0.000000 3.332346 3.723487 3.704894 4.673292 4.414352 3.682624 1.786336 2.310104 4.940349 5.374870 2.304046 4.199287 5.142805 5.885889 4.530098 5.438935 3.382592 2.401256 6.242993 6.649913 5.774785 0.982121 0.000000 1.804411 2.358176 2.141027 3.537299 4.333460 3.462633 3.218055 3.490378 3.992606 4.620123 3.851219 3.431765 5.145111 5.882691 3.218049 4.124143 3.021432 2.167182 5.728072 6.267402 5.433497 0.982940 1.581917 0.000000 4.001520 4.916833 3.952018 2.999844 4.182988 4.964221 4.772868 5.519329 2.554430 3.016243 5.125741 1.526359 4.471818 5.423323 4.032464 4.924180 4.087965 3.482450 4.091945 4.211850 4.082375 2.704608 3.336431 3.045586 0.000000 4.034495 4.960592 4.146234 3.507539 5.129275 5.738051 4.955137 5.681667 3.048236 3.676626 5.426972 2.073654 5.434966 6.384563 4.523068 5.407856 4.892644 4.221357 4.863479 4.931722 4.962752 3.148718 3.664466 3.305330 0.965965 0.000000 3.400527 4.244051 3.443721 3.096996 3.886185 4.266569 3.888557 4.590344 2.965057 3.448835 4.277154 2.030171 4.356262 5.277890 3.750346 4.699355 3.474928 2.721493 4.494956 4.759004 4.307576 1.722186 2.362077 2.154474 0.990308 1.559436 0.000000 3.080984 3.504572 2.245532 2.043706 2.894607 2.352206 5.789723 6.029027 2.944346 3.190782 6.105452 3.207618 3.708336 4.159304 0.987425 1.570479 1.760547 2.116349 3.986282 4.846086 3.731113 3.200504 4.087735 3.015543 4.027667 4.665835 3.604720 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9051,2.3955,-.4828;2.4737,2.645,-1.2216;1.0016,2.3525,-.8555;-1.3965,1.5484,.1361;-1.3865,-1.8112,-1.1303;.326,-1.0514,-2.5566;4.1882,-1.6696,.4778;4.8242,-1.4248,-.207;-1.7665,1.285,1.0422;-2.5042,.5808,.886;4.0321,-2.613,.3393;-1.0028,.8299,1.5604;-2.1301,-2.3211,-.7378;-2.6074,-2.6953,-1.4886;-.7175,1.8282,-1.2711;-1.2859,2.2722,-1.9136;-.0681,-.7724,-1.7203;.676,-.7202,-1.0721;-3.5628,-.4638,.6013;-3.8842,-.8531,1.4249;-3.092,-1.1923,.1209;1.8099,-.2845,.1829;2.6646,-.7599,.2733;2.0181,.6456,-.0572;.1317,.0951,2.2695;.5633,.6746,2.9106;.81,-.084,1.5706;-.5502,.9175,-1.6139; 0.8486930 0.4760850 0.4233969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766958682621 -688.766958683 1 6.863522568136e+02 -2.812606343151e+03 8.384818458856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.07D+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= 1.17D+00 1.45D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.32D-02 1.59D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.93D-05 6.28D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.62D-08 1.83D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.84D-11 4.95D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.69D-14 2.67D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.04D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.532 0.190 94.854 -0.746 -0.334 93.244 91.307 0.649 88.155 -1.114 -0.142 88.043 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7771.600S Tue Aug 1 13:38:01 2023 -19.17566 -19.14486 -19.14059 -19.13712 -19.13684 -19.13619 -19.12845 -19.12803 -19.12516 -1.08079 -1.03729 -1.03119 -1.02926 -1.02585 -1.01947 -1.01550 -1.00943 -1.00166 -0.57585 -0.57340 -0.55987 -0.54699 -0.54487 -0.54199 -0.54036 -0.53919 -0.53536 -0.52897 -0.44482 -0.43931 -0.42893 -0.41687 -0.41027 -0.40520 -0.40042 -0.39102 -0.38192 -0.34425 -0.34067 -0.33796 -0.33729 -0.33544 -0.32838 -0.32725 -0.32451 -0.00008 0.02771 0.03993 0.04614 0.05988 0.06827 0.08190 0.10154 0.10354 0.11184 0.11699 0.12350 0.13009 0.13399 0.13571 0.14225 0.14931 0.15469 0.16247 0.16514 0.17151 0.17425 0.18476 0.19076 0.19355 0.20094 0.20756 0.21268 0.22188 0.22672 0.23223 0.23832 0.24665 0.25217 0.25862 0.26130 0.26727 0.27903 0.28001 0.28197 0.28763 0.29714 0.30102 0.31126 0.31638 0.32672 0.34589 0.35593 0.36328 0.36608 0.39689 0.41703 0.45818 0.46263 0.48055 0.48838 0.49651 0.50258 0.51388 0.52269 0.53624 0.55076 0.55373 0.55948 0.57788 0.58502 0.59972 0.61231 0.62269 0.62405 0.64329 0.66104 0.68288 0.69315 0.91195 0.92128 0.92737 0.94045 0.95223 0.96034 0.97097 0.98433 0.98853 1.00321 1.01775 1.02579 1.03285 1.03635 1.04534 1.05699 1.07036 1.07915 1.08178 1.08931 1.09382 1.10641 1.10811 1.12133 1.14534 1.15305 1.16436 1.19679 1.20093 1.23472 1.24305 1.26185 1.26746 1.28506 1.29303 1.29789 1.30773 1.31884 1.32296 1.33536 1.34284 1.36428 1.36800 1.39389 1.40077 1.40640 1.41289 1.43041 1.44690 1.47075 1.50072 1.51504 1.53313 1.55926 1.56749 1.58569 1.59936 1.60227 1.61535 1.62266 1.64275 1.64495 1.65214 1.66193 1.67939 1.71938 1.72721 1.76452 1.77800 1.83270 1.86057 1.86577 1.88592 1.96743 2.00370 2.01975 2.02139 2.02583 2.03476 2.04782 2.08509 2.19463 2.22170 2.25355 2.26026 2.28328 2.28877 2.33254 2.34298 2.36507 2.38364 2.42095 2.42833 2.54030 2.55667 2.56485 2.58563 2.59172 2.59607 2.61335 2.64947 2.68244 2.69993 2.72421 2.72958 2.74510 2.76393 2.78595 2.80442 2.82110 2.83774 2.85460 3.06308 3.08625 3.08969 3.09296 3.10312 3.11096 3.11727 3.12050 3.13231 3.14084 3.15041 3.15460 3.17022 3.18291 3.19438 3.20529 3.27612 3.28403 3.28862 3.29472 3.29795 3.30132 3.30376 3.32413 3.33663 3.35678 3.50996 3.65565 3.66799 3.68709 3.71075 3.71626 3.72501 3.72968 3.74743 3.85090 3.86832 3.87068 3.90005 3.90556 3.90942 3.91762 3.93450 3.94555 3.96580 4.95793 4.96927 4.97648 4.98508 5.00296 5.02750 5.06467 5.08060 5.14841 5.35805 5.37028 5.37636 5.39539 5.39881 5.45258 5.47080 5.49690 5.58888 5.63297 5.64092 5.64756 5.65645 5.66237 5.68366 5.72850 5.73644 5.75993 49.85465 49.85696 49.87215 49.87660 49.90024 49.91616 49.92148 49.93590 49.96907 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 -0.712453 0.324867 0.384994 0.485842 0.412125 0.341421 -0.647111 0.324263 -0.672019 0.529958 0.324698 0.494121 -0.737532 0.324305 -0.716011 0.358224 -0.709454 0.404359 -0.751616 0.332132 0.448577 -0.877303 0.503623 0.405708 -0.739627 0.332002 0.441847 0.390058 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 -0.002592 0.001851 0.837902 -0.001102 0.032272 0.036326 0.029094 0.032028 0.034222 1.00000 9.73181701e-01 -2.58737402e-01 -2.67725941e+00 9.85317835e+01 1.90091720e-01 9.48536309e+01 -7.45878350e-01 -3.33506932e-01 9.32436656e+01 -6.5247 -0.0013 -0.0009 0.0008 6.8500 10.9976 26.6305 29.0067 35.9987 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 26.3705 28.9512 35.9356 40.0242 56.1144 61.4415 68.2810 73.2511 88.8585 112.8692 150.4189 166.1473 189.5500 196.3813 211.3172 222.0113 236.0732 242.0153 257.0970 266.7373 271.4783 276.3643 277.9354 294.3142 305.8648 315.1538 320.0774 332.2905 361.7400 374.9972 389.2868 424.1966 471.5058 509.4329 514.4691 526.1288 602.4914 672.5145 689.2003 703.9705 718.6148 761.0522 826.3669 841.1028 872.6697 901.7883 982.1723 1017.8085 1359.8886 1592.6541 1599.1416 1603.4932 1611.8534 1614.4134 1617.1727 1635.4140 1643.1627 1727.0039 1738.9912 2456.8654 2603.1383 2883.7143 3262.7933 3278.9454 3305.1231 3360.1961 3438.5153 3451.3774 3462.8237 3541.5895 3779.0164 3816.9129 3820.1157 3822.7619 3824.3382 3828.5104 3831.1903 3856.6205 5.1372 5.3479 5.1847 5.3433 5.1298 5.7042 5.7484 5.3235 6.1225 6.2411 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7669587 2.897E-9 6.839E-6 0.2315816 0.2546164 -688.5123423 -688.5113981 -688.5880518 5.2193242,-0.2862396,-4.9330846,8.4562496,5.8287647,0.4151461 C01 [X(H19O9)] -1.1381258 -2.5893206 0.4264204 -1.0163012 0.0967455 0.0277498 0.1264661 -0.7069212 -0.1420018 0.009856 -0.1422173 -1.037861 0.390298 -0.0093571 -0.0115971 -0.0527805 0.33305 0.0666913 0.0277546 0.0729466 0.3820747 0.8369985 -0.1487351 0.0989988 -0.1391296 0.404 0.0367138 0.093751 0.0288602 0.4025274 0.6584962 0.4412023 -0.2689632 0.4622448 0.9859155 -0.3362637 -0.2841341 -0.3470976 0.6124803 0.9653336 0.0485524 -0.1990323 0.0283265 0.325668 -0.0005835 -0.1959973 -0.001606 0.4820398 0.3338745 -0.0623465 -0.0288347 -0.0139519 0.3745241 0.001091 -0.0390884 -0.0292137 0.4039727 -0.8754508 0.0512806 -0.1617422 0.0538561 -0.6399167 0.0691558 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0.000001089 0.000011907 -0.000000377 0.000000058 0.000003654 0.000001006 -0.000001295 -0.000005396 0.000003256 0.000001459 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:-2.5747,.4666,1.6583;-3.2677,-.131,1.9651;-1.7439,.1134,2.0353;.877,.7557,1.72;1.7131,-1.6736,-.7878;-.2903,-2.7292,-.1425;-3.4516,-.1821,-2.9753;-4.2014,-.732,-2.713;1.4034,1.5014,1.2794;2.2934,1.1006,.9451;-3.0423,-.6614,-3.7076;.8668,1.8049,.4554;2.6111,-1.4929,-1.1454;3.093,-2.3246,-1.0577;-.002,-.4515,2.258;.3388,-.8763,3.0558;.0929,-1.8456,-.0732;-.5594,-1.2318,-.4908;3.5739,.4565,.4572;4.0821,1.0781,-.08;3.2877,-.2657,-.1591;-1.6287,.0842,-.9094;-2.292,-.0176,-1.6265;-2.1244,.2068,-.0696;.0803,2.1775,-.7985;-.4301,2.9845,-.6521;-.5873,1.4558,-.9176;.0683,-1.1112,1.5267; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5747,.4666,1.6583;-3.2677,-.131,1.9651;-1.7439,.1134,2.0353;.877,.7557,1.72;1.7131,-1.6736,-.7878;-.2903,-2.7292,-.1425;-3.4516,-.1821,-2.9753;-4.2014,-.732,-2.713;1.4034,1.5014,1.2794;2.2934,1.1006,.9451;-3.0423,-.6614,-3.7076;.8668,1.8049,.4554;2.6111,-1.4929,-1.1454;3.093,-2.3246,-1.0577;-.002,-.4515,2.258;.3388,-.8763,3.0558;.0929,-1.8456,-.0732;-.5594,-1.2318,-.4908;3.5739,.4565,.4572;4.0821,1.0781,-.08;3.2877,-.2657,-.1591;-1.6287,.0842,-.9094;-2.292,-.0176,-1.6265;-2.1244,.2068,-.0696;.0803,2.1775,-.7985;-.4301,2.9845,-.6521;-.5873,1.4558,-.9176;.0683,-1.1112,1.5267; 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/ CONF120 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 45 599.0172647079 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) -0.0244012016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.978327 1.544855 0.000000 3.464335 4.245531 2.716795 0.000000 5.380510 5.896342 4.807745 3.590317 0.000000 4.321448 4.478591 3.864736 4.120260 2.354655 0.000000 4.760296 4.944094 5.301850 6.454621 5.803751 4.950363 0.000000 4.815720 4.808069 5.412956 6.903242 6.290799 5.088507 0.966118 0.000000 4.127897 4.995348 3.521819 1.013550 3.801336 4.773724 6.671345 7.234643 0.000000 4.960744 5.786406 4.296812 1.650935 3.322081 4.746141 7.072454 7.676074 1.031747 0.000000 5.503161 5.701937 5.938639 6.843154 5.671308 4.955742 0.966197 1.528969 7.022252 7.295377 0.000000 3.883572 4.808399 3.488974 1.643187 3.789745 4.717494 5.862307 6.493171 1.029010 1.664620 6.220545 0.000000 6.212382 6.789011 5.627013 4.034145 0.983356 3.309496 6.467071 7.031837 4.037818 3.346250 6.262406 4.059645 0.000000 6.876798 7.376128 6.237431 4.702630 1.549395 3.528154 7.148345 7.647512 4.791123 4.047528 6.886971 4.929315 0.965226 0.000000 2.796663 3.294406 1.844677 1.587302 3.703066 3.321709 6.273746 6.513405 2.597452 3.066205 6.699006 3.015897 4.415493 4.907285 0.000000 3.499272 3.840839 2.521617 2.176513 4.159051 3.749425 7.157013 7.342542 3.153112 3.490411 7.564510 3.772153 4.815955 5.157829 0.965903 0.000000 3.931989 4.288124 3.414238 3.255347 1.779165 0.965634 4.873680 5.162324 3.840453 3.815637 4.943787 3.768885 2.759653 3.193622 2.717913 3.284860 0.000000 3.400764 3.818164 3.097412 3.301740 2.334014 1.560719 3.954666 4.295591 3.802183 3.954805 4.103439 3.485871 3.247898 3.854247 2.911324 3.675792 0.988215 0.000000 6.264855 7.030375 5.557615 2.992955 3.090276 5.043824 7.845177 8.480403 2.545426 1.514186 7.897430 3.024346 2.700925 3.203154 4.105453 4.358262 4.206903 4.564321 0.000000 6.907159 7.724208 6.272728 3.690078 3.699321 5.798033 8.168681 8.878361 3.033591 2.061760 8.181880 3.339627 3.147786 3.675905 4.948320 5.259669 4.945860 5.200756 0.966001 0.000000 6.181222 6.892291 5.502375 3.222737 2.203875 4.344140 7.304545 7.926336 2.956786 2.018594 7.267626 3.244358 1.713656 2.254880 4.086488 4.404978 3.565168 3.980426 0.991524 1.562992 0.000000 2.763080 3.315936 2.947098 3.693677 3.777835 3.208488 2.767999 3.246205 3.999067 4.455886 3.222476 3.324334 4.529751 5.302648 3.600781 4.529463 2.717895 1.746550 5.391920 5.855661 4.985617 0.000000 3.332346 3.723487 3.704894 4.673292 4.414352 3.682624 1.786336 2.310104 4.940349 5.374870 2.304046 4.199287 5.142805 5.885889 4.530098 5.438935 3.382592 2.401256 6.242993 6.649913 5.774785 0.982121 0.000000 1.804411 2.358176 2.141027 3.537299 4.333460 3.462633 3.218055 3.490378 3.992606 4.620123 3.851219 3.431765 5.145111 5.882691 3.218049 4.124143 3.021432 2.167182 5.728072 6.267402 5.433497 0.982940 1.581917 0.000000 4.001520 4.916833 3.952018 2.999844 4.182988 4.964221 4.772868 5.519329 2.554430 3.016243 5.125741 1.526359 4.471818 5.423323 4.032464 4.924180 4.087965 3.482450 4.091945 4.211850 4.082375 2.704608 3.336431 3.045586 0.000000 4.034495 4.960592 4.146234 3.507539 5.129275 5.738051 4.955137 5.681667 3.048236 3.676626 5.426972 2.073654 5.434966 6.384563 4.523068 5.407856 4.892644 4.221357 4.863479 4.931722 4.962752 3.148718 3.664466 3.305330 0.965965 0.000000 3.400527 4.244051 3.443721 3.096996 3.886185 4.266569 3.888557 4.590344 2.965057 3.448835 4.277154 2.030171 4.356262 5.277890 3.750346 4.699355 3.474928 2.721493 4.494956 4.759004 4.307576 1.722186 2.362077 2.154474 0.990308 1.559436 0.000000 3.080984 3.504572 2.245532 2.043706 2.894607 2.352206 5.789723 6.029027 2.944346 3.190782 6.105452 3.207618 3.708336 4.159304 0.987425 1.570479 1.760547 2.116349 3.986282 4.846086 3.731113 3.200504 4.087735 3.015543 4.027667 4.665835 3.604720 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9051,2.3955,-.4828;2.4737,2.645,-1.2216;1.0016,2.3525,-.8555;-1.3965,1.5484,.1361;-1.3865,-1.8112,-1.1303;.326,-1.0514,-2.5566;4.1882,-1.6696,.4778;4.8242,-1.4248,-.207;-1.7665,1.285,1.0422;-2.5042,.5808,.886;4.0321,-2.613,.3393;-1.0028,.8299,1.5604;-2.1301,-2.3211,-.7378;-2.6074,-2.6953,-1.4886;-.7175,1.8282,-1.2711;-1.2859,2.2722,-1.9136;-.0681,-.7724,-1.7203;.676,-.7202,-1.0721;-3.5628,-.4638,.6013;-3.8842,-.8531,1.4249;-3.092,-1.1923,.1209;1.8099,-.2845,.1829;2.6646,-.7599,.2733;2.0181,.6456,-.0572;.1317,.0951,2.2695;.5633,.6746,2.9106;.81,-.084,1.5706;-.5502,.9175,-1.6139; 0.8486930 0.4760850 0.4233969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766958682612 -688.766958683 1 6.863522800387e+02 -2.812606349614e+03 8.384818291234e+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. PT127S Tue Aug 1 13:38:17 2023 -19.17566 -19.14486 -19.14059 -19.13712 -19.13684 -19.13619 -19.12845 -19.12803 -19.12516 -1.08079 -1.03729 -1.03119 -1.02926 -1.02585 -1.01947 -1.01550 -1.00943 -1.00166 -0.57585 -0.57340 -0.55987 -0.54699 -0.54487 -0.54199 -0.54036 -0.53919 -0.53536 -0.52897 -0.44482 -0.43931 -0.42893 -0.41687 -0.41027 -0.40520 -0.40042 -0.39102 -0.38192 -0.34425 -0.34067 -0.33796 -0.33729 -0.33544 -0.32838 -0.32725 -0.32451 -0.00008 0.02771 0.03993 0.04614 0.05988 0.06827 0.08190 0.10154 0.10354 0.11184 0.11699 0.12350 0.13009 0.13399 0.13571 0.14225 0.14931 0.15469 0.16247 0.16514 0.17151 0.17425 0.18476 0.19076 0.19354 0.20094 0.20756 0.21268 0.22188 0.22672 0.23223 0.23832 0.24665 0.25217 0.25862 0.26130 0.26727 0.27903 0.28001 0.28197 0.28763 0.29714 0.30102 0.31126 0.31638 0.32672 0.34589 0.35593 0.36328 0.36608 0.39689 0.41703 0.45818 0.46263 0.48055 0.48838 0.49651 0.50258 0.51388 0.52269 0.53624 0.55076 0.55373 0.55948 0.57788 0.58502 0.59972 0.61231 0.62269 0.62405 0.64329 0.66104 0.68288 0.69315 0.91195 0.92128 0.92737 0.94045 0.95223 0.96034 0.97097 0.98433 0.98853 1.00321 1.01775 1.02579 1.03285 1.03635 1.04534 1.05699 1.07036 1.07915 1.08178 1.08931 1.09382 1.10641 1.10811 1.12133 1.14534 1.15305 1.16436 1.19679 1.20093 1.23472 1.24305 1.26185 1.26746 1.28506 1.29303 1.29789 1.30773 1.31884 1.32296 1.33536 1.34284 1.36428 1.36800 1.39389 1.40077 1.40640 1.41289 1.43041 1.44690 1.47075 1.50072 1.51504 1.53313 1.55926 1.56749 1.58569 1.59936 1.60227 1.61535 1.62266 1.64275 1.64495 1.65214 1.66193 1.67939 1.71938 1.72721 1.76452 1.77800 1.83270 1.86057 1.86577 1.88592 1.96743 2.00370 2.01975 2.02139 2.02583 2.03476 2.04782 2.08509 2.19463 2.22170 2.25355 2.26026 2.28328 2.28877 2.33254 2.34298 2.36507 2.38364 2.42095 2.42833 2.54030 2.55667 2.56485 2.58563 2.59172 2.59607 2.61335 2.64947 2.68244 2.69993 2.72421 2.72958 2.74510 2.76393 2.78595 2.80442 2.82110 2.83774 2.85460 3.06308 3.08625 3.08969 3.09296 3.10312 3.11096 3.11727 3.12050 3.13231 3.14084 3.15041 3.15460 3.17022 3.18291 3.19438 3.20529 3.27612 3.28403 3.28862 3.29472 3.29795 3.30132 3.30376 3.32413 3.33663 3.35678 3.50996 3.65565 3.66799 3.68709 3.71075 3.71626 3.72501 3.72968 3.74743 3.85090 3.86832 3.87068 3.90005 3.90556 3.90942 3.91762 3.93450 3.94555 3.96580 4.95793 4.96927 4.97648 4.98508 5.00296 5.02750 5.06467 5.08060 5.14841 5.35805 5.37028 5.37636 5.39538 5.39881 5.45258 5.47080 5.49690 5.58888 5.63297 5.64092 5.64756 5.65645 5.66237 5.68366 5.72850 5.73644 5.75993 49.85464 49.85696 49.87214 49.87660 49.90024 49.91616 49.92148 49.93590 49.96907 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 -0.712453 0.324867 0.384994 0.485842 0.412125 0.341421 -0.647111 0.324264 -0.672020 0.529958 0.324698 0.494121 -0.737532 0.324305 -0.716011 0.358224 -0.709454 0.404359 -0.751616 0.332133 0.448577 -0.877302 0.503623 0.405708 -0.739628 0.332002 0.441847 0.390058 1.00000 2.4736 -0.6576 -6.8049 7.2704 -24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539 10.5448 -10.7494 0.2046 -6.1455 -9.2520 1.0539 88.9047 -19.3891 -25.8127 19.2256 -63.6303 -37.7230 -15.5830 11.2700 -42.9172 4.8722 -1333.0387 -793.2217 -396.8410 -81.0254 -263.3926 -99.5638 -35.6276 4.9373 45.6356 -246.8158 -325.4458 -153.4530 4.7360 12.0856 49.5506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF120 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7669587 RMSD=4.066e-09 Dipole=-1.1381262,-2.589322,0.4264202 Quadrupole=5.2193255,-0.2862414,-4.9330842,8.4562488,5.8287646,0.4151435 PG=C01 [X(H19O9)] 0 -2.5747138159 0.4666074353 1.6583420804 0 -3.2676800123 -0.1309580797 1.9651004866 0 -1.7438884711 0.1133937726 2.0352946157 0 0.8769832743 0.7557455415 1.7200342733 0 1.7131184066 -1.6736170748 -0.7878439309 0 -0.290294325 -2.7292133246 -0.1425099817 0 -3.4515627036 -0.1821110869 -2.9753082492 0 -4.2013786159 -0.7319731613 -2.7129880978 0 1.403361699 1.5014160027 1.2793697479 0 2.2933824965 1.1006047033 0.9451324025 0 -3.0423040953 -0.6614290625 -3.7076318749 0 0.8668106456 1.8049146856 0.4554379817 0 2.6111471382 -1.4928536221 -1.1454150593 0 3.0929961521 -2.3245872225 -1.057656594 0 -0.0020175407 -0.4514962743 2.258042728 0 0.3388454015 -0.876261697 3.0557614708 0 0.0929014813 -1.8455827607 -0.0731729152 0 -0.5593758464 -1.2318419876 -0.490815464 0 3.5739019221 0.4564627592 0.4571657047 0 4.0821098874 1.0780629308 -0.0799526037 0 3.2877354557 -0.2656837124 -0.1590591237 0 -1.6286624421 0.0841541991 -0.9094051193 0 -2.2919820979 -0.0176148547 -1.6264904107 0 -2.1244353896 0.206844539 -0.0695679616 0 0.0802821822 2.1775028841 -0.7984846114 0 -0.4301148661 2.9844506646 -0.6521365898 0 -0.5873428045 1.4558363276 -0.9175789302 0 0.0683324405 -1.1111875119 1.5266971411 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:-2.5747,.4666,1.6583;-3.2677,-.131,1.9651;-1.7439,.1134,2.0353;.877,.7557,1.72;1.7131,-1.6736,-.7878;-.2903,-2.7292,-.1425;-3.4516,-.1821,-2.9753;-4.2014,-.732,-2.713;1.4034,1.5014,1.2794;2.2934,1.1006,.9451;-3.0423,-.6614,-3.7076;.8668,1.8049,.4554;2.6111,-1.4929,-1.1454;3.093,-2.3246,-1.0577;-.002,-.4515,2.258;.3388,-.8763,3.0558;.0929,-1.8456,-.0732;-.5594,-1.2318,-.4908;3.5739,.4565,.4572;4.0821,1.0781,-.08;3.2877,-.2657,-.1591;-1.6287,.0842,-.9094;-2.292,-.0176,-1.6265;-2.1244,.2068,-.0696;.0803,2.1775,-.7985;-.4301,2.9845,-.6521;-.5873,1.4558,-.9176;.0683,-1.1112,1.5267; 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/ CONF120 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 45 599.0172647079 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) -0.0244012016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.978327 1.544855 0.000000 3.464335 4.245531 2.716795 0.000000 5.380510 5.896342 4.807745 3.590317 0.000000 4.321448 4.478591 3.864736 4.120260 2.354655 0.000000 4.760296 4.944094 5.301850 6.454621 5.803751 4.950363 0.000000 4.815720 4.808069 5.412956 6.903242 6.290799 5.088507 0.966118 0.000000 4.127897 4.995348 3.521819 1.013550 3.801336 4.773724 6.671345 7.234643 0.000000 4.960744 5.786406 4.296812 1.650935 3.322081 4.746141 7.072454 7.676074 1.031747 0.000000 5.503161 5.701937 5.938639 6.843154 5.671308 4.955742 0.966197 1.528969 7.022252 7.295377 0.000000 3.883572 4.808399 3.488974 1.643187 3.789745 4.717494 5.862307 6.493171 1.029010 1.664620 6.220545 0.000000 6.212382 6.789011 5.627013 4.034145 0.983356 3.309496 6.467071 7.031837 4.037818 3.346250 6.262406 4.059645 0.000000 6.876798 7.376128 6.237431 4.702630 1.549395 3.528154 7.148345 7.647512 4.791123 4.047528 6.886971 4.929315 0.965226 0.000000 2.796663 3.294406 1.844677 1.587302 3.703066 3.321709 6.273746 6.513405 2.597452 3.066205 6.699006 3.015897 4.415493 4.907285 0.000000 3.499272 3.840839 2.521617 2.176513 4.159051 3.749425 7.157013 7.342542 3.153112 3.490411 7.564510 3.772153 4.815955 5.157829 0.965903 0.000000 3.931989 4.288124 3.414238 3.255347 1.779165 0.965634 4.873680 5.162324 3.840453 3.815637 4.943787 3.768885 2.759653 3.193622 2.717913 3.284860 0.000000 3.400764 3.818164 3.097412 3.301740 2.334014 1.560719 3.954666 4.295591 3.802183 3.954805 4.103439 3.485871 3.247898 3.854247 2.911324 3.675792 0.988215 0.000000 6.264855 7.030375 5.557615 2.992955 3.090276 5.043824 7.845177 8.480403 2.545426 1.514186 7.897430 3.024346 2.700925 3.203154 4.105453 4.358262 4.206903 4.564321 0.000000 6.907159 7.724208 6.272728 3.690078 3.699321 5.798033 8.168681 8.878361 3.033591 2.061760 8.181880 3.339627 3.147786 3.675905 4.948320 5.259669 4.945860 5.200756 0.966001 0.000000 6.181222 6.892291 5.502375 3.222737 2.203875 4.344140 7.304545 7.926336 2.956786 2.018594 7.267626 3.244358 1.713656 2.254880 4.086488 4.404978 3.565168 3.980426 0.991524 1.562992 0.000000 2.763080 3.315936 2.947098 3.693677 3.777835 3.208488 2.767999 3.246205 3.999067 4.455886 3.222476 3.324334 4.529751 5.302648 3.600781 4.529463 2.717895 1.746550 5.391920 5.855661 4.985617 0.000000 3.332346 3.723487 3.704894 4.673292 4.414352 3.682624 1.786336 2.310104 4.940349 5.374870 2.304046 4.199287 5.142805 5.885889 4.530098 5.438935 3.382592 2.401256 6.242993 6.649913 5.774785 0.982121 0.000000 1.804411 2.358176 2.141027 3.537299 4.333460 3.462633 3.218055 3.490378 3.992606 4.620123 3.851219 3.431765 5.145111 5.882691 3.218049 4.124143 3.021432 2.167182 5.728072 6.267402 5.433497 0.982940 1.581917 0.000000 4.001520 4.916833 3.952018 2.999844 4.182988 4.964221 4.772868 5.519329 2.554430 3.016243 5.125741 1.526359 4.471818 5.423323 4.032464 4.924180 4.087965 3.482450 4.091945 4.211850 4.082375 2.704608 3.336431 3.045586 0.000000 4.034495 4.960592 4.146234 3.507539 5.129275 5.738051 4.955137 5.681667 3.048236 3.676626 5.426972 2.073654 5.434966 6.384563 4.523068 5.407856 4.892644 4.221357 4.863479 4.931722 4.962752 3.148718 3.664466 3.305330 0.965965 0.000000 3.400527 4.244051 3.443721 3.096996 3.886185 4.266569 3.888557 4.590344 2.965057 3.448835 4.277154 2.030171 4.356262 5.277890 3.750346 4.699355 3.474928 2.721493 4.494956 4.759004 4.307576 1.722186 2.362077 2.154474 0.990308 1.559436 0.000000 3.080984 3.504572 2.245532 2.043706 2.894607 2.352206 5.789723 6.029027 2.944346 3.190782 6.105452 3.207618 3.708336 4.159304 0.987425 1.570479 1.760547 2.116349 3.986282 4.846086 3.731113 3.200504 4.087735 3.015543 4.027667 4.665835 3.604720 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9051,2.3955,-.4828;2.4737,2.645,-1.2216;1.0016,2.3525,-.8555;-1.3965,1.5484,.1361;-1.3865,-1.8112,-1.1303;.326,-1.0514,-2.5566;4.1882,-1.6696,.4778;4.8242,-1.4248,-.207;-1.7665,1.285,1.0422;-2.5042,.5808,.886;4.0321,-2.613,.3393;-1.0028,.8299,1.5604;-2.1301,-2.3211,-.7378;-2.6074,-2.6953,-1.4886;-.7175,1.8282,-1.2711;-1.2859,2.2722,-1.9136;-.0681,-.7724,-1.7203;.676,-.7202,-1.0721;-3.5628,-.4638,.6013;-3.8842,-.8531,1.4249;-3.092,-1.1923,.1209;1.8099,-.2845,.1829;2.6646,-.7599,.2733;2.0181,.6456,-.0572;.1317,.0951,2.2695;.5633,.6746,2.9106;.81,-.084,1.5706;-.5502,.9175,-1.6139; 0.8486930 0.4760850 0.4233969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766958682613 -688.766958683 1 6.863522800387e+02 -2.812606349614e+03 8.384818291234e+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. PT1751.800S Tue Aug 1 13:42:26 2023 -19.17566 -19.14486 -19.14059 -19.13712 -19.13684 -19.13619 -19.12845 -19.12803 -19.12516 -1.08079 -1.03729 -1.03119 -1.02926 -1.02585 -1.01947 -1.01550 -1.00943 -1.00166 -0.57585 -0.57340 -0.55987 -0.54699 -0.54487 -0.54199 -0.54036 -0.53919 -0.53536 -0.52897 -0.44482 -0.43931 -0.42893 -0.41687 -0.41027 -0.40520 -0.40042 -0.39102 -0.38192 -0.34425 -0.34067 -0.33796 -0.33729 -0.33544 -0.32838 -0.32725 -0.32451 -0.00008 0.02771 0.03993 0.04614 0.05988 0.06827 0.08190 0.10154 0.10354 0.11184 0.11699 0.12350 0.13009 0.13399 0.13571 0.14225 0.14931 0.15469 0.16247 0.16514 0.17151 0.17425 0.18476 0.19076 0.19354 0.20094 0.20756 0.21268 0.22188 0.22672 0.23223 0.23832 0.24665 0.25217 0.25862 0.26130 0.26727 0.27903 0.28001 0.28197 0.28763 0.29714 0.30102 0.31126 0.31638 0.32672 0.34589 0.35593 0.36328 0.36608 0.39689 0.41703 0.45818 0.46263 0.48055 0.48838 0.49651 0.50258 0.51388 0.52269 0.53624 0.55076 0.55373 0.55948 0.57788 0.58502 0.59972 0.61231 0.62269 0.62405 0.64329 0.66104 0.68288 0.69315 0.91195 0.92128 0.92737 0.94045 0.95223 0.96034 0.97097 0.98433 0.98853 1.00321 1.01775 1.02579 1.03285 1.03635 1.04534 1.05699 1.07036 1.07915 1.08178 1.08931 1.09382 1.10641 1.10811 1.12133 1.14534 1.15305 1.16436 1.19679 1.20093 1.23472 1.24305 1.26185 1.26746 1.28506 1.29303 1.29789 1.30773 1.31884 1.32296 1.33536 1.34284 1.36428 1.36800 1.39389 1.40077 1.40640 1.41289 1.43041 1.44690 1.47075 1.50072 1.51504 1.53313 1.55926 1.56749 1.58569 1.59936 1.60227 1.61535 1.62266 1.64275 1.64495 1.65214 1.66193 1.67939 1.71938 1.72721 1.76452 1.77800 1.83270 1.86057 1.86577 1.88592 1.96743 2.00370 2.01975 2.02139 2.02583 2.03476 2.04782 2.08509 2.19463 2.22170 2.25355 2.26026 2.28328 2.28877 2.33254 2.34298 2.36507 2.38364 2.42095 2.42833 2.54030 2.55667 2.56485 2.58563 2.59172 2.59607 2.61335 2.64947 2.68244 2.69993 2.72421 2.72958 2.74510 2.76393 2.78595 2.80442 2.82110 2.83774 2.85460 3.06308 3.08625 3.08969 3.09296 3.10312 3.11096 3.11727 3.12050 3.13231 3.14084 3.15041 3.15460 3.17022 3.18291 3.19438 3.20529 3.27612 3.28403 3.28862 3.29472 3.29795 3.30132 3.30376 3.32413 3.33663 3.35678 3.50996 3.65565 3.66799 3.68709 3.71075 3.71626 3.72501 3.72968 3.74743 3.85090 3.86832 3.87068 3.90005 3.90556 3.90942 3.91762 3.93450 3.94555 3.96580 4.95793 4.96927 4.97648 4.98508 5.00296 5.02750 5.06467 5.08060 5.14841 5.35805 5.37028 5.37636 5.39538 5.39881 5.45258 5.47080 5.49690 5.58888 5.63297 5.64092 5.64756 5.65645 5.66237 5.68366 5.72850 5.73644 5.75993 49.85464 49.85696 49.87214 49.87660 49.90024 49.91616 49.92148 49.93590 49.96907 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 -0.712453 0.324867 0.384994 0.485842 0.412125 0.341421 -0.647111 0.324264 -0.672020 0.529958 0.324698 0.494121 -0.737532 0.324305 -0.716011 0.358224 -0.709454 0.404359 -0.751616 0.332133 0.448577 -0.877302 0.503623 0.405708 -0.739628 0.332002 0.441847 0.390058 1.00000 2.4736 -0.6576 -6.8049 7.2704 -24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539 10.5448 -10.7494 0.2046 -6.1455 -9.2520 1.0539 88.9047 -19.3891 -25.8127 19.2256 -63.6303 -37.7230 -15.5830 11.2700 -42.9172 4.8722 -1333.0387 -793.2217 -396.8410 -81.0254 -263.3926 -99.5638 -35.6276 4.9373 45.6356 -246.8158 -325.4458 -153.4530 4.7360 12.0856 49.5506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF120 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7669587 RMSD=4.067e-09 Dipole=-1.1381262,-2.589322,0.4264202 Quadrupole=5.2193255,-0.2862414,-4.9330842,8.4562488,5.8287646,0.4151435 PG=C01 [X(H19O9)] 0 -2.5747138159 0.4666074353 1.6583420804 0 -3.2676800123 -0.1309580797 1.9651004866 0 -1.7438884711 0.1133937726 2.0352946157 0 0.8769832743 0.7557455415 1.7200342733 0 1.7131184066 -1.6736170748 -0.7878439309 0 -0.290294325 -2.7292133246 -0.1425099817 0 -3.4515627036 -0.1821110869 -2.9753082492 0 -4.2013786159 -0.7319731613 -2.7129880978 0 1.403361699 1.5014160027 1.2793697479 0 2.2933824965 1.1006047033 0.9451324025 0 -3.0423040953 -0.6614290625 -3.7076318749 0 0.8668106456 1.8049146856 0.4554379817 0 2.6111471382 -1.4928536221 -1.1454150593 0 3.0929961521 -2.3245872225 -1.057656594 0 -0.0020175407 -0.4514962743 2.258042728 0 0.3388454015 -0.876261697 3.0557614708 0 0.0929014813 -1.8455827607 -0.0731729152 0 -0.5593758464 -1.2318419876 -0.490815464 0 3.5739019221 0.4564627592 0.4571657047 0 4.0821098874 1.0780629308 -0.0799526037 0 3.2877354557 -0.2656837124 -0.1590591237 0 -1.6286624421 0.0841541991 -0.9094051193 0 -2.2919820979 -0.0176148547 -1.6264904107 0 -2.1244353896 0.206844539 -0.0695679616 0 0.0802821822 2.1775028841 -0.7984846114 0 -0.4301148661 2.9844506646 -0.6521365898 0 -0.5873428045 1.4558363276 -0.9175789302 0 0.0683324405 -1.1111875119 1.5266971411 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:-2.5747,.4666,1.6583;-3.2677,-.131,1.9651;-1.7439,.1134,2.0353;.877,.7557,1.72;1.7131,-1.6736,-.7878;-.2903,-2.7292,-.1425;-3.4516,-.1821,-2.9753;-4.2014,-.732,-2.713;1.4034,1.5014,1.2794;2.2934,1.1006,.9451;-3.0423,-.6614,-3.7076;.8668,1.8049,.4554;2.6111,-1.4929,-1.1454;3.093,-2.3246,-1.0577;-.002,-.4515,2.258;.3388,-.8763,3.0558;.0929,-1.8456,-.0732;-.5594,-1.2318,-.4908;3.5739,.4565,.4572;4.0821,1.0781,-.08;3.2877,-.2657,-.1591;-1.6287,.0842,-.9094;-2.292,-.0176,-1.6265;-2.1244,.2068,-.0696;.0803,2.1775,-.7985;-.4301,2.9845,-.6521;-.5873,1.4558,-.9176;.0683,-1.1112,1.5267; 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/ CONF120 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 45 599.0172647079 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) -0.0244012016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.978327 1.544855 0.000000 3.464335 4.245531 2.716795 0.000000 5.380510 5.896342 4.807745 3.590317 0.000000 4.321448 4.478591 3.864736 4.120260 2.354655 0.000000 4.760296 4.944094 5.301850 6.454621 5.803751 4.950363 0.000000 4.815720 4.808069 5.412956 6.903242 6.290799 5.088507 0.966118 0.000000 4.127897 4.995348 3.521819 1.013550 3.801336 4.773724 6.671345 7.234643 0.000000 4.960744 5.786406 4.296812 1.650935 3.322081 4.746141 7.072454 7.676074 1.031747 0.000000 5.503161 5.701937 5.938639 6.843154 5.671308 4.955742 0.966197 1.528969 7.022252 7.295377 0.000000 3.883572 4.808399 3.488974 1.643187 3.789745 4.717494 5.862307 6.493171 1.029010 1.664620 6.220545 0.000000 6.212382 6.789011 5.627013 4.034145 0.983356 3.309496 6.467071 7.031837 4.037818 3.346250 6.262406 4.059645 0.000000 6.876798 7.376128 6.237431 4.702630 1.549395 3.528154 7.148345 7.647512 4.791123 4.047528 6.886971 4.929315 0.965226 0.000000 2.796663 3.294406 1.844677 1.587302 3.703066 3.321709 6.273746 6.513405 2.597452 3.066205 6.699006 3.015897 4.415493 4.907285 0.000000 3.499272 3.840839 2.521617 2.176513 4.159051 3.749425 7.157013 7.342542 3.153112 3.490411 7.564510 3.772153 4.815955 5.157829 0.965903 0.000000 3.931989 4.288124 3.414238 3.255347 1.779165 0.965634 4.873680 5.162324 3.840453 3.815637 4.943787 3.768885 2.759653 3.193622 2.717913 3.284860 0.000000 3.400764 3.818164 3.097412 3.301740 2.334014 1.560719 3.954666 4.295591 3.802183 3.954805 4.103439 3.485871 3.247898 3.854247 2.911324 3.675792 0.988215 0.000000 6.264855 7.030375 5.557615 2.992955 3.090276 5.043824 7.845177 8.480403 2.545426 1.514186 7.897430 3.024346 2.700925 3.203154 4.105453 4.358262 4.206903 4.564321 0.000000 6.907159 7.724208 6.272728 3.690078 3.699321 5.798033 8.168681 8.878361 3.033591 2.061760 8.181880 3.339627 3.147786 3.675905 4.948320 5.259669 4.945860 5.200756 0.966001 0.000000 6.181222 6.892291 5.502375 3.222737 2.203875 4.344140 7.304545 7.926336 2.956786 2.018594 7.267626 3.244358 1.713656 2.254880 4.086488 4.404978 3.565168 3.980426 0.991524 1.562992 0.000000 2.763080 3.315936 2.947098 3.693677 3.777835 3.208488 2.767999 3.246205 3.999067 4.455886 3.222476 3.324334 4.529751 5.302648 3.600781 4.529463 2.717895 1.746550 5.391920 5.855661 4.985617 0.000000 3.332346 3.723487 3.704894 4.673292 4.414352 3.682624 1.786336 2.310104 4.940349 5.374870 2.304046 4.199287 5.142805 5.885889 4.530098 5.438935 3.382592 2.401256 6.242993 6.649913 5.774785 0.982121 0.000000 1.804411 2.358176 2.141027 3.537299 4.333460 3.462633 3.218055 3.490378 3.992606 4.620123 3.851219 3.431765 5.145111 5.882691 3.218049 4.124143 3.021432 2.167182 5.728072 6.267402 5.433497 0.982940 1.581917 0.000000 4.001520 4.916833 3.952018 2.999844 4.182988 4.964221 4.772868 5.519329 2.554430 3.016243 5.125741 1.526359 4.471818 5.423323 4.032464 4.924180 4.087965 3.482450 4.091945 4.211850 4.082375 2.704608 3.336431 3.045586 0.000000 4.034495 4.960592 4.146234 3.507539 5.129275 5.738051 4.955137 5.681667 3.048236 3.676626 5.426972 2.073654 5.434966 6.384563 4.523068 5.407856 4.892644 4.221357 4.863479 4.931722 4.962752 3.148718 3.664466 3.305330 0.965965 0.000000 3.400527 4.244051 3.443721 3.096996 3.886185 4.266569 3.888557 4.590344 2.965057 3.448835 4.277154 2.030171 4.356262 5.277890 3.750346 4.699355 3.474928 2.721493 4.494956 4.759004 4.307576 1.722186 2.362077 2.154474 0.990308 1.559436 0.000000 3.080984 3.504572 2.245532 2.043706 2.894607 2.352206 5.789723 6.029027 2.944346 3.190782 6.105452 3.207618 3.708336 4.159304 0.987425 1.570479 1.760547 2.116349 3.986282 4.846086 3.731113 3.200504 4.087735 3.015543 4.027667 4.665835 3.604720 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9051,2.3955,-.4828;2.4737,2.645,-1.2216;1.0016,2.3525,-.8555;-1.3965,1.5484,.1361;-1.3865,-1.8112,-1.1303;.326,-1.0514,-2.5566;4.1882,-1.6696,.4778;4.8242,-1.4248,-.207;-1.7665,1.285,1.0422;-2.5042,.5808,.886;4.0321,-2.613,.3393;-1.0028,.8299,1.5604;-2.1301,-2.3211,-.7378;-2.6074,-2.6953,-1.4886;-.7175,1.8282,-1.2711;-1.2859,2.2722,-1.9136;-.0681,-.7724,-1.7203;.676,-.7202,-1.0721;-3.5628,-.4638,.6013;-3.8842,-.8531,1.4249;-3.092,-1.1923,.1209;1.8099,-.2845,.1829;2.6646,-.7599,.2733;2.0181,.6456,-.0572;.1317,.0951,2.2695;.5633,.6746,2.9106;.81,-.084,1.5706;-.5502,.9175,-1.6139; 0.8486930 0.4760850 0.4233969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.22D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774427825406 -688.791386102441 -0.016958277035 -688.791451024538 -0.000064922097 -688.791463626597 -0.000012602059 -688.791470313639 -0.000006687042 -688.791470364746 -0.000000051107 -688.791470396039 -0.000000031293 -688.791470396122 -0.000000000083 -688.791470396255 -0.000000000133 -688.791470396 9 6.862944670316e+02 -2.812702777843e+03 8.386115586455e+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. PT2151.200S Tue Aug 1 13:46:55 2023 -19.17528 -19.14460 -19.14031 -19.13694 -19.13673 -19.13600 -19.12836 -19.12792 -19.12492 -1.07994 -1.03649 -1.03028 -1.02835 -1.02490 -1.01855 -1.01454 -1.00847 -1.00080 -0.57493 -0.57248 -0.55895 -0.54605 -0.54379 -0.54090 -0.53938 -0.53823 -0.53440 -0.52803 -0.44481 -0.43935 -0.42903 -0.41702 -0.41041 -0.40553 -0.40065 -0.39124 -0.38214 -0.34449 -0.34096 -0.33824 -0.33751 -0.33573 -0.32869 -0.32753 -0.32470 -0.00123 0.02670 0.03835 0.04435 0.05837 0.06650 0.08018 0.10000 0.10232 0.11098 0.11509 0.12252 0.12881 0.13250 0.13457 0.14126 0.14825 0.15325 0.16017 0.16349 0.16998 0.17266 0.18254 0.18833 0.19083 0.19918 0.20328 0.21055 0.21853 0.22409 0.22869 0.23456 0.24059 0.24792 0.25607 0.25805 0.26445 0.27389 0.27605 0.27795 0.28406 0.29235 0.29805 0.30498 0.31208 0.32036 0.33553 0.34402 0.35143 0.35469 0.38180 0.40814 0.43963 0.45033 0.46395 0.47025 0.47465 0.48354 0.49102 0.49318 0.50424 0.50914 0.51457 0.52297 0.52983 0.54170 0.54572 0.55061 0.56433 0.57062 0.57657 0.58724 0.59710 0.60152 0.61280 0.63187 0.63584 0.64448 0.65687 0.66850 0.67927 0.69806 0.70815 0.71394 0.71712 0.73010 0.74572 0.76364 0.76995 0.78032 0.78707 0.79767 0.81340 0.81612 0.82686 0.83054 0.83510 0.84458 0.84948 0.85829 0.85898 0.86544 0.88548 0.89593 0.90284 0.90631 0.91509 0.92385 0.93033 0.93382 0.94455 0.94919 0.95702 0.96256 0.96894 0.98264 0.99381 1.00146 1.00715 1.01786 1.02302 1.02626 1.03924 1.03964 1.04556 1.05463 1.05999 1.07129 1.07400 1.08812 1.10112 1.10527 1.11186 1.12428 1.13310 1.14214 1.14613 1.15498 1.16307 1.17089 1.18254 1.18827 1.19177 1.19830 1.20347 1.21408 1.22964 1.23908 1.24724 1.25856 1.26817 1.27535 1.28883 1.30016 1.31171 1.32161 1.33615 1.35060 1.35772 1.38250 1.38559 1.39381 1.40264 1.42329 1.44462 1.44969 1.46166 1.47005 1.50136 1.51443 1.53201 1.53481 1.54248 1.55061 1.55435 1.55830 1.57157 1.58782 1.59907 1.60837 1.61247 1.62823 1.65481 1.66795 1.67909 1.69186 1.70198 1.71846 1.74317 1.76593 1.79503 1.80947 1.81818 1.82967 1.85973 1.87696 1.91057 1.94406 1.95737 2.01409 2.02943 2.15122 2.17523 2.19056 2.21784 2.24139 2.25657 2.29475 2.30387 2.32284 2.33127 2.39927 2.66586 2.68908 2.69312 2.71454 2.74439 2.75461 2.76352 2.77542 2.77878 2.80718 2.83027 2.83268 2.86649 2.88476 2.91659 2.93706 2.94435 2.98941 3.04526 3.09824 3.10352 3.11285 3.14020 3.14296 3.15145 3.16492 3.17590 3.18953 3.20702 3.23588 3.25055 3.26718 3.27247 3.29180 3.29767 3.30192 3.30963 3.32208 3.34218 3.35145 3.35923 3.36433 3.38507 3.40564 3.41757 3.42426 3.42872 3.44089 3.45219 3.46082 3.46942 3.48121 3.49243 3.49481 3.51865 3.53654 3.54409 3.55453 3.56305 3.57424 3.59118 3.59843 3.60469 3.61944 3.65881 3.77299 3.78246 3.78878 3.82785 3.85327 3.89896 3.92305 3.96223 3.98110 4.00667 4.01615 4.01951 4.02436 4.03237 4.05230 4.07491 4.09106 4.10310 4.11489 4.13444 4.16929 4.17150 4.19182 4.20584 4.21256 4.21990 4.24340 4.26161 4.28854 4.31423 4.32204 4.34919 4.35492 4.40890 4.43515 4.44177 4.51380 4.55842 4.60890 4.63306 4.63800 4.64054 4.64675 4.66114 4.69045 4.72367 4.75908 4.82904 4.83894 4.84952 4.86617 4.86795 4.87999 4.88979 4.91268 4.92053 5.02305 5.06158 5.06691 5.07313 5.08809 5.10281 5.11519 5.13908 5.15062 5.15954 5.17172 5.17780 5.19327 5.21185 5.21515 5.22322 5.25322 5.27296 5.27650 5.28006 5.29493 5.31581 5.31743 5.33580 5.33930 5.34897 5.35251 5.35808 5.36999 5.39242 5.39562 5.41086 5.41935 5.42162 5.43125 5.44871 5.45236 5.46005 5.47218 5.48623 5.50845 5.54154 5.55243 5.56658 5.57364 5.58054 5.58290 5.58619 5.59457 5.59893 5.60340 5.61466 5.63512 5.65215 5.65432 5.68668 5.69156 5.70764 5.71704 5.72294 5.73850 5.74531 5.76486 5.78559 5.81041 5.84023 5.88022 5.89408 5.91739 5.95151 5.97151 6.72860 6.77987 6.91879 6.93025 6.94112 6.95051 6.96685 6.98117 6.98538 6.98737 6.99376 6.99881 7.01450 7.03332 7.05301 7.05815 7.08432 7.11265 7.18590 14.35651 14.37448 14.38121 14.38231 14.38367 14.38502 14.38804 14.38911 14.40166 14.40272 14.40719 14.41141 14.41197 14.41648 14.43054 14.43211 14.43697 14.43867 14.44235 14.45257 14.45512 14.48531 14.49076 14.49735 14.50801 14.52870 14.53990 14.64037 14.65762 14.66423 14.67073 14.67210 14.68564 14.69252 14.70965 14.85104 14.88617 15.03404 15.03619 15.04129 15.04820 15.05348 15.06553 15.06708 15.07212 49.95867 49.98221 50.00107 50.00663 50.02415 50.04540 50.04908 50.05864 50.08767 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 -0.750424 0.290778 0.437087 0.579797 0.494151 0.297555 -0.618644 0.301199 -0.866772 0.644959 0.301622 0.630766 -0.809208 0.302615 -0.744679 0.307740 -0.777650 0.489836 -0.831328 0.303484 0.528939 -0.926407 0.514819 0.448832 -0.837170 0.305033 0.523260 0.459810 1.00000 2.2757 -0.5659 -6.4245 6.8391 -24.5770 -45.7923 -35.2229 -6.0301 -8.8623 1.0061 10.6204 -10.5949 -0.0255 -6.0301 -8.8623 1.0061 85.3190 -18.5211 -24.3835 18.0222 -60.9579 -35.4625 -15.4952 10.9663 -41.1913 4.6482 -1326.7772 -788.6820 -395.2907 -76.5590 -255.5418 -95.9630 -34.7442 4.7628 45.0832 -248.8979 -323.8110 -153.9103 3.8422 12.9746 47.9478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF120 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7914704 RMSD=4.580e-09 Dipole=-1.0585577,-2.4362485,0.428938 Quadrupole=5.2683289,-0.4477407,-4.8205882,8.1494083,5.8400894,0.3921109 PG=C01 [X(H19O9)] 0 -2.5747138159 0.4666074353 1.6583420804 0 -3.2676800123 -0.1309580797 1.9651004866 0 -1.7438884711 0.1133937726 2.0352946157 0 0.8769832743 0.7557455415 1.7200342733 0 1.7131184066 -1.6736170748 -0.7878439309 0 -0.290294325 -2.7292133246 -0.1425099817 0 -3.4515627036 -0.1821110869 -2.9753082492 0 -4.2013786159 -0.7319731613 -2.7129880978 0 1.403361699 1.5014160027 1.2793697479 0 2.2933824965 1.1006047033 0.9451324025 0 -3.0423040953 -0.6614290625 -3.7076318749 0 0.8668106456 1.8049146856 0.4554379817 0 2.6111471382 -1.4928536221 -1.1454150593 0 3.0929961521 -2.3245872225 -1.057656594 0 -0.0020175407 -0.4514962743 2.258042728 0 0.3388454015 -0.876261697 3.0557614708 0 0.0929014813 -1.8455827607 -0.0731729152 0 -0.5593758464 -1.2318419876 -0.490815464 0 3.5739019221 0.4564627592 0.4571657047 0 4.0821098874 1.0780629308 -0.0799526037 0 3.2877354557 -0.2656837124 -0.1590591237 0 -1.6286624421 0.0841541991 -0.9094051193 0 -2.2919820979 -0.0176148547 -1.6264904107 0 -2.1244353896 0.206844539 -0.0695679616 0 0.0802821822 2.1775028841 -0.7984846114 0 -0.4301148661 2.9844506646 -0.6521365898 0 -0.5873428045 1.4558363276 -0.9175789302 0 0.0683324405 -1.1111875119 1.5266971411