Gaussian 16 GINC-CIBELES2-006 LAMSABHI Optimization basicity/ CONF144 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:-2.3615,-1.1395,-.5533;-3.0862,-1.7561,-.7015;-2.7128,-.4553,.0556;2.1865,1.143,.808;1.8318,-.9348,-1.1947;-.9735,-1.7437,.3704;-3.0222,.9038,1.151;-3.7027,.7596,1.8175;1.3332,1.6645,.5704;.5746,1.2716,1.1813;-3.2885,1.7057,.6879;1.1272,1.392,-.3949;2.1449,-1.6239,-.5897;1.3555,-1.8249,-.0514;3.3492,.1753,1.0288;4.1149,.5226,.5587;-.1867,-1.8732,.9431;-.3817,-2.6465,1.4822;-.3871,.6218,2.0457;-1.2997,.8485,1.7783;-.293,-.3229,1.788;-1.5308,.4755,-2.6065;-1.8823,-.1438,-1.9329;-1.4845,-.0421,-3.416;.9657,.8329,-1.8127;1.3979,1.4001,-2.4602;.026,.7227,-2.1224;3.0161,-.5669,.4647; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228889/Gau-23198.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228889/" 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/ CONF144 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 20 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.963 0.9809 1.7733 1.7675 1.7728 1.0279 1.5287 0.9689 0.9818 0.9634 0.9636 1.834 1.0502 1.024 1.4472 1.5326 0.9764 1.7286 1.8356 0.9633 0.9899 0.9626 1.7688 0.9776 0.9837 0.9803 0.9619 1.6489 0.9632 0.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 3 3 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 20 11 20 20 10 12 12 14 28 28 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 105.8174 116.8126 116.3946 101.2221 100.8741 112.7247 115.8483 112.906 91.3933 105.183 114.9798 116.684 105.985 104.4688 107.6713 103.2649 96.2492 101.3639 107.8106 97.8413 105.0582 110.7207 105.6766 96.5915 119.6565 106.6333 115.1143 110.6665 102.1945 103.9061 104.8105 103.3817 106.3961 111.0879 115.3168 106.2369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 9 9 13 7 17 1 22 13 1 9 1 9 9 13 7 17 1 22 13 3 4 6 10 12 14 20 21 23 27 28 3 4 6 10 12 14 20 21 23 27 28 7 15 17 19 25 17 19 19 22 25 15 7 15 17 19 25 17 19 19 22 25 15 4 5 5 13 1 4 6 3 4 6 7 4 5 5 13 1 4 6 3 4 6 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7826 177.7098 175.5641 181.2322 170.9276 168.0263 171.198 172.0899 177.7734 168.9158 178.2799 182.825 166.8037 176.6478 188.3634 174.682 182.5188 190.3754 182.5738 178.9515 186.2841 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 6 6 6 23 23 23 2 2 2 3 3 3 23 23 23 2 2 3 3 6 6 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 5 5 5 28 28 28 6 6 14 14 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 8 11 20 8 11 20 8 11 20 14 18 21 14 18 21 14 18 21 24 27 24 27 24 27 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 27.4655 -96.6993 145.1158 -95.5293 140.3059 22.121 150.3799 26.2151 -91.9698 118.324 -17.7473 -134.281 -128.1821 95.7465 -20.7872 -23.3566 -159.4279 84.0383 -43.3888 -154.2861 -157.5607 91.5421 96.5868 -14.3104 82.278 -23.6542 -160.1924 93.8753 -32.8061 -138.7383 -175.0297 77.4932 73.6718 -33.8052 -165.2045 -55.2441 -55.1073 54.8531 -91.1556 145.5771 158.2035 34.9362 38.1254 -70.5133 -65.7903 -174.429 35.1729 160.3105 -67.0092 132.6661 -102.1963 30.4841 -96.854 15.5772 15.5691 128.0003 153.1079 -94.4609 -58.5697 176.9374 -168.3142 67.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 620.6996819230 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= 1.67D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 34 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00140 0.00222 0.00286 0.00330 0.00358 0.00414 0.00496 0.00608 0.00702 0.01030 0.01113 0.01384 0.01638 0.01871 0.02153 0.02364 0.02626 0.02664 0.02768 0.02963 0.03206 0.03501 0.03834 0.04004 0.04082 0.04294 0.04761 0.04790 0.05022 0.05218 0.05442 0.05570 0.05759 0.05894 0.05954 0.06054 0.06208 0.06306 0.06423 0.06530 0.07004 0.07252 0.07384 0.07566 0.07923 0.08184 0.08267 0.08644 0.08664 0.09119 0.09697 0.09932 0.10801 0.11000 0.12036 0.12457 0.13868 0.19449 0.36498 0.40574 0.42050 0.44628 0.47129 0.47890 0.48965 0.49811 0.50867 0.50974 0.51418 0.53092 0.54726 0.54771 0.54809 0.54939 0.55013 0.55140 0.58421 -2.78889015e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82486 1.85602 3.37669 3.37070 3.39356 1.92461 2.98798 1.84441 1.85868 1.82653 1.82682 3.41512 1.97514 1.91867 2.78704 2.99138 1.85110 3.34457 3.45409 1.82533 1.86910 1.82410 3.39664 1.85330 1.85843 1.85779 1.82420 3.21612 1.82480 1.87542 1.85061 2.07119 1.99632 1.82295 1.77105 1.91550 2.04933 1.98255 1.53083 1.84186 2.01846 2.03899 1.85399 1.83331 1.87636 1.81458 1.68666 1.80027 1.95371 1.67339 1.84557 1.96108 1.85449 1.65275 2.11096 1.76408 2.07002 1.94412 1.81128 1.82696 1.83943 1.86682 1.91267 1.99348 2.02003 1.86256 2.95028 2.95956 3.01474 3.07379 3.13609 3.02944 3.00194 2.99739 3.03022 3.07783 2.89339 3.09889 3.22020 2.88522 3.08560 3.29045 3.08664 3.16046 3.30492 3.21724 3.13946 3.25009 0.54042 -1.66659 2.57718 -1.68700 2.38918 0.34977 2.64572 0.43871 -1.60070 2.15793 -0.28983 -2.37631 -2.07267 1.76276 -0.32372 -0.22928 -2.67704 1.51968 -0.72788 -2.77285 -2.70744 1.53077 1.67576 -0.36922 1.55992 -0.35005 -2.66072 1.71250 -0.43345 -2.34342 -3.03597 1.36125 1.31081 -0.57516 -2.91986 -0.96526 -0.98440 0.97020 -1.58005 2.48203 2.76869 0.54759 0.60544 -1.34854 -1.22225 3.10695 0.65903 2.90186 -1.06337 2.38519 -1.65517 0.66279 -1.79080 0.19870 0.18131 2.17081 2.56204 -1.73164 -0.93408 3.09017 -2.91069 1.11356 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00002 0.00009 -0.00077 0.00055 -0.00012 0.00049 -0.00263 0.00001 0.00018 0.00001 0.00001 -0.00018 -0.00028 -0.00005 0.00105 0.00008 0.00008 -0.00049 -0.00035 -0.00003 0.00003 -0.00003 0.00263 -0.00005 -0.00018 -0.00012 -0.00001 -0.00027 -0.00002 0.00001 -0.00019 -0.01020 0.00532 -0.00126 -0.00251 0.00856 -0.00446 -0.00125 -0.00209 0.00001 0.00271 0.00477 0.00005 0.00007 0.00010 0.00029 -0.00013 -0.00254 0.00161 0.00101 0.00044 -0.00929 0.00006 -0.00228 0.00204 0.00282 0.00478 -0.00135 -0.00041 -0.00005 0.00018 -0.00434 0.00165 0.00165 0.00088 -0.00019 0.00148 0.00050 0.00247 0.00095 0.00068 0.00011 0.00182 -0.00180 -0.00269 -0.00032 -0.00135 -0.00033 -0.00078 0.00312 -0.00041 0.00001 0.00118 0.00025 0.00220 0.00142 0.00058 -0.00114 -0.01344 -0.00766 -0.01209 -0.00025 0.00553 0.00110 -0.00867 -0.00289 -0.00733 0.00327 0.01103 0.00620 -0.00378 0.00398 -0.00085 -0.00414 0.00362 -0.00121 0.00579 0.00600 0.00542 0.00562 0.00582 0.00602 -0.00408 -0.00361 -0.00950 -0.00903 -0.00250 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-0.00224 -0.00136 -0.00056 0.00114 0.01369 0.00759 0.01231 -0.00005 -0.00615 -0.00142 0.00875 0.00265 0.00738 -0.00352 -0.01158 -0.00630 0.00390 -0.00416 0.00113 0.00395 -0.00411 0.00117 -0.00614 -0.00638 -0.00554 -0.00578 -0.00589 -0.00613 0.00428 0.00388 0.00992 0.00952 0.00259 0.00220 -0.00274 -0.00151 -0.00239 -0.00116 -0.00539 -0.00469 -0.00577 -0.00507 -0.00367 -0.00190 -0.00345 -0.00169 0.00086 0.00271 0.00088 0.00273 0.00000 0.00841 -0.00332 0.00050 0.00890 -0.00283 -0.00531 -0.00294 0.00444 0.00682 -0.00569 -0.00332 0.00532 0.00773 0.00398 0.00639 0.00000 0.00001 -0.00014 -0.00001 -0.00009 0.00006 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 -0.00003 0.00006 0.00005 0.00000 0.00009 -0.00008 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00023 -0.00001 0.00001 0.00000 0.00040 -0.00005 0.00017 -0.00026 -0.00033 0.00018 0.00013 0.00004 0.00001 -0.00006 -0.00029 0.00005 0.00002 -0.00007 -0.00001 -0.00003 -0.00009 0.00022 0.00002 0.00003 -0.00010 -0.00001 0.00006 0.00026 0.00013 -0.00040 0.00024 -0.00012 -0.00001 0.00002 0.00037 -0.00016 0.00004 0.00023 0.00004 -0.00001 0.00019 0.00010 -0.00004 -0.00011 -0.00010 0.00003 0.00001 -0.00005 -0.00006 -0.00009 0.00006 -0.00006 -0.00004 0.00006 0.00006 0.00012 -0.00007 -0.00005 0.00006 0.00001 -0.00001 0.00026 -0.00006 0.00024 -0.00030 -0.00062 -0.00032 0.00007 -0.00024 0.00005 -0.00022 -0.00050 -0.00006 0.00011 -0.00017 0.00027 -0.00020 -0.00049 -0.00005 -0.00031 -0.00034 -0.00012 -0.00015 -0.00009 -0.00012 0.00021 0.00028 0.00043 0.00050 0.00008 0.00015 0.00021 0.00010 0.00022 0.00011 0.00043 0.00042 0.00044 0.00043 -0.00028 -0.00063 -0.00031 -0.00065 -0.00011 -0.00034 -0.00008 -0.00031 0.00047 0.00065 0.00037 0.00041 0.00059 0.00031 -0.00037 -0.00014 -0.00045 -0.00022 -0.00029 -0.00006 0.00030 0.00001 0.00017 -0.00012 1.82486 1.85602 3.37655 3.37069 3.39348 1.92467 2.98765 1.84442 1.85868 1.82653 1.82682 3.41525 1.97511 1.91864 2.78709 2.99143 1.85110 3.34466 3.45401 1.82532 1.86909 1.82410 3.39667 1.85329 1.85844 1.85779 1.82420 3.21589 1.82479 1.87543 1.85061 2.07159 1.99628 1.82312 1.77079 1.91518 2.04951 1.98267 1.53087 1.84187 2.01840 2.03870 1.85404 1.83334 1.87629 1.81457 1.68663 1.80019 1.95393 1.67342 1.84561 1.96098 1.85448 1.65280 2.11122 1.76422 2.06962 1.94436 1.81116 1.82694 1.83945 1.86719 1.91251 1.99352 2.02026 1.86260 2.95027 2.95976 3.01484 3.07375 3.13597 3.02934 3.00196 2.99739 3.03017 3.07777 2.89330 3.09895 3.22014 2.88518 3.08565 3.29051 3.08676 3.16039 3.30486 3.21730 3.13946 3.25009 0.54068 -1.66665 2.57742 -1.68730 2.38856 0.34944 2.64579 0.43847 -1.60065 2.15771 -0.29034 -2.37637 -2.07256 1.76258 -0.32345 -0.22948 -2.67752 1.51963 -0.72819 -2.77319 -2.70756 1.53062 1.67566 -0.36934 1.56013 -0.34977 -2.66029 1.71300 -0.43336 -2.34326 -3.03575 1.36135 1.31103 -0.57505 -2.91943 -0.96484 -0.98396 0.97063 -1.58034 2.48140 2.76838 0.54694 0.60533 -1.34889 -1.22234 3.10663 0.65950 2.90251 -1.06300 2.38560 -1.65457 0.66310 -1.79118 0.19856 0.18086 2.17059 2.56175 -1.73170 -0.93378 3.09017 -2.91052 1.11343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000980 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.354250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 20 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9657 0.9822 1.7869 1.7837 1.7958 1.0185 1.5812 0.976 0.9836 0.9666 0.9667 1.8072 1.0452 1.0153 1.4748 1.583 0.9796 1.7699 1.8278 0.9659 0.9891 0.9653 1.7974 0.9807 0.9834 0.9831 0.9653 1.7019 0.9656 0.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 3 3 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 20 11 20 20 10 12 12 14 28 28 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.0321 118.6707 114.3808 104.4475 101.4738 109.7501 117.4182 113.5917 87.7103 105.5306 115.6495 116.8254 106.2259 105.041 107.5073 103.9679 96.6384 103.148 111.9392 95.8784 105.7436 112.3618 106.2546 94.6953 120.9493 101.0744 118.6035 111.3901 103.779 104.6768 105.3914 106.9609 109.5879 114.218 115.7394 106.7168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 9 9 13 7 17 1 22 13 1 9 1 9 9 13 7 17 1 22 3 4 6 10 12 14 20 21 23 27 28 3 4 6 10 12 14 20 21 23 27 7 15 17 19 25 17 19 19 22 25 15 7 15 17 19 25 17 19 19 22 25 4 5 5 13 1 4 6 3 4 6 7 4 5 5 13 1 4 6 3 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5705 172.7317 176.1155 179.6845 173.5743 171.9983 171.7376 173.6187 176.3467 165.7789 177.5536 184.5037 165.311 176.7916 188.529 176.8513 181.0807 189.3577 184.334 179.8776 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 6 6 6 23 23 23 2 2 2 3 3 3 23 23 23 2 2 3 3 6 6 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 5 5 5 28 28 28 6 6 14 14 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 8 11 20 8 11 20 8 11 20 14 18 21 14 18 21 14 18 21 24 27 24 27 24 27 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 30.9638 -95.4886 147.6618 -96.6579 136.8897 20.0401 151.5885 25.1361 -91.7135 123.6401 -16.6062 -136.1523 -118.7553 100.9984 -18.5477 -13.1366 -153.3829 87.071 -41.7045 -158.8728 -155.1248 87.7069 96.0138 -21.1546 89.377 -20.0562 -152.4478 98.119 -24.8348 -134.268 -173.9482 77.9938 75.104 -32.954 -167.2954 -55.3052 -56.4019 55.5882 -90.5304 142.2098 158.6342 31.3744 34.689 -77.2659 -70.03 178.015 37.7597 166.2641 -60.9267 136.6615 -94.8341 37.9751 -102.6055 11.3847 10.3881 124.3783 146.7939 -99.2159 -53.5188 177.0535 -166.7702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263858840 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:-2.3615,-1.1395,-.5533;-3.0862,-1.7561,-.7015;-2.7128,-.4553,.0556;2.1865,1.143,.808;1.8318,-.9348,-1.1947;-.9735,-1.7437,.3704;-3.0222,.9038,1.151;-3.7027,.7596,1.8175;1.3332,1.6645,.5704;.5746,1.2716,1.1813;-3.2885,1.7057,.6879;1.1272,1.392,-.3949;2.1449,-1.6239,-.5897;1.3555,-1.8249,-.0514;3.3492,.1753,1.0288;4.1149,.5226,.5588;-.1867,-1.8732,.9431;-.3817,-2.6465,1.4822;-.3871,.6218,2.0457;-1.2997,.8485,1.7783;-.293,-.3229,1.788;-1.5308,.4755,-2.6065;-1.8823,-.1438,-1.9329;-1.4845,-.0421,-3.416;.9657,.8329,-1.8127;1.3979,1.4001,-2.4602;.026,.7227,-2.1224;3.0161,-.5669,.4647; 0.000000 0.963016 0.000000 0.980928 1.550674 0.000000 5.267549 6.203628 5.208061 0.000000 4.247039 5.010508 4.737813 2.907563 0.000000 1.773339 2.369130 2.187240 4.302341 3.312712 0.000000 2.741587 3.242062 1.772845 5.225452 5.696023 3.437348 0.000000 3.320547 3.613037 2.358038 5.987389 6.525000 3.975995 0.963376 0.000000 4.772382 5.731433 4.596586 1.027896 3.181324 4.120257 4.459258 5.266326 0.000000 4.176526 5.110210 3.880338 1.659523 3.477729 3.485191 3.615719 4.354609 1.050189 0.000000 3.239618 3.735688 2.324088 5.505160 6.060907 4.166316 0.963617 1.530658 4.623355 3.918650 0.000000 4.313303 5.268541 4.284996 1.622041 2.559363 3.851143 4.454861 5.350027 1.023962 1.674591 4.557341 0.000000 4.532445 5.233954 5.037725 3.100147 0.968895 3.265059 6.009796 6.757916 3.580242 3.739816 6.499220 3.188894 0.000000 3.812779 4.489547 4.293917 3.199577 1.525193 2.368279 5.296707 5.979712 3.544388 3.423096 5.880294 3.243175 0.976383 0.000000 6.069845 6.938180 6.171877 1.528710 2.911768 4.775089 6.414022 7.119840 2.547937 2.987173 6.820335 2.905888 2.703117 3.023600 0.000000 6.778162 7.657533 6.915751 2.041035 3.226665 5.573531 7.171796 7.921872 3.007019 3.671825 7.498488 3.254491 3.131741 3.673933 0.963322 0.000000 2.739976 3.335589 3.029767 3.840254 3.086290 0.981793 3.974303 4.478669 3.868340 3.244436 4.742918 3.765371 2.801378 1.835631 4.087250 4.938780 0.000000 3.214580 3.588273 3.502884 4.627130 3.872363 1.549583 4.436893 4.768894 4.728274 4.044356 5.293570 4.702067 3.423739 2.458592 4.699720 5.578169 0.962583 0.000000 3.708748 4.526198 3.244899 2.902951 4.224572 2.957316 2.797021 3.326246 2.494604 1.447213 3.381774 2.973682 4.289446 3.663395 3.897870 4.742308 2.735107 3.316502 0.000000 3.242803 4.015584 2.581579 3.630691 4.671787 2.967776 1.833973 2.404952 3.009480 2.012130 2.424717 3.302751 4.856447 4.188603 4.756777 5.559846 3.056776 3.625606 0.977565 0.000000 3.229089 4.006710 2.978942 3.042608 3.712988 2.119246 3.059193 3.577462 2.841984 1.914039 3.781316 3.118187 3.645489 2.890835 3.753710 4.653646 1.768786 2.345298 0.983711 1.544521 0.000000 2.741192 3.320908 3.057843 5.091471 3.910230 3.754709 4.065355 4.936618 4.439510 4.406216 3.931422 3.577219 4.688880 4.488991 6.092599 6.472706 4.463563 5.271127 4.792964 4.406756 4.634841 0.000000 1.767546 2.359029 2.177295 5.071825 3.868534 2.947992 3.450693 4.265598 4.458224 4.211686 3.502345 3.712319 4.495851 4.104745 6.020076 6.528349 3.759964 4.491936 4.318613 3.885470 4.050037 0.980288 0.000000 3.188838 3.587734 3.705602 5.720419 4.090177 4.182572 4.910944 5.740487 5.171424 5.205932 4.811580 4.243235 4.864401 4.750203 6.570224 6.889974 4.903027 5.656086 5.610275 5.273376 5.346086 0.961942 1.538957 0.000000 4.067781 4.935172 4.322212 2.907662 2.063244 3.894306 4.969135 5.914233 2.550656 3.051169 5.011306 1.532601 2.986937 3.212122 3.766580 3.954442 4.030579 4.977733 4.094125 4.245920 3.985676 2.643983 3.013259 3.056135 0.000000 4.921229 5.758598 5.164221 3.371789 2.691012 4.849659 5.729246 6.687672 3.042802 3.735605 5.653837 2.082968 3.633299 4.025438 4.180943 4.155267 4.980718 5.923140 4.908633 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3.90406 3.91073 3.91339 3.93095 3.93358 3.93856 3.95584 3.95967 4.96320 4.98681 4.99705 5.00827 5.01585 5.02740 5.04905 5.07450 5.17913 5.35869 5.38694 5.40459 5.41829 5.43257 5.46042 5.47250 5.51581 5.60767 5.64733 5.65975 5.66497 5.67551 5.68160 5.69374 5.72141 5.74236 5.80618 49.85646 49.87067 49.88402 49.90500 49.91025 49.91731 49.93151 49.95142 49.96966 1-A. 8.7739 1.8587 -0.2502 8.9721 -18.4126 -46.4886 -49.3035 -15.6170 12.5220 -6.2919 19.6557 -8.4204 -11.2353 -15.6170 12.5220 -6.2919 87.9451 56.5620 17.9113 38.8743 -20.0175 -30.7522 37.4393 -15.3252 0.9428 33.0025 -881.2516 -641.0969 -488.8684 -214.7519 103.3345 -45.8726 -35.4191 41.7837 -64.4495 -312.3346 -280.8377 -197.8196 40.9530 37.0563 -21.4544 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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2.747125 3.382255 3.081672 3.971754 3.129937 0.983571 4.101299 4.646806 3.987472 3.338786 4.838360 3.902378 2.802469 1.827827 4.182776 5.056855 0.000000 3.269010 3.696551 3.619938 4.735430 3.922074 1.559056 4.647292 5.039983 4.837935 4.145994 5.472765 4.828971 3.427357 2.467275 4.747004 5.631110 0.965273 0.000000 3.632728 4.474554 3.176596 2.927010 4.069646 2.963313 2.781618 3.323933 2.517722 1.474837 3.354975 2.988150 4.168850 3.553699 3.926313 4.807138 2.766016 3.385951 0.000000 3.155396 3.945173 2.496307 3.660524 4.516267 2.981602 1.807203 2.390073 3.040725 2.047441 2.403600 3.333273 4.735960 4.081117 4.798122 5.646130 3.099572 3.722828 0.980723 0.000000 3.166340 3.980299 2.940261 3.097234 3.605695 2.118391 3.098836 3.645469 2.889701 1.957859 3.797291 3.165167 3.552308 2.798897 3.795813 4.724426 1.797426 2.413244 0.983441 1.554899 0.000000 2.761061 3.311202 3.077879 5.124808 3.714880 3.740359 4.080856 4.965171 4.484898 4.398907 3.936620 3.648714 4.465377 4.277754 6.126483 6.605796 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5.504663 3.172423 3.399411 4.470518 2.203452 3.314776 3.399880 4.650916 5.018716 4.083065 5.018573 4.181381 4.133352 4.061172 1.701898 2.199798 2.220333 0.992431 1.571208 0.000000 5.600861 6.458107 5.818968 1.949037 2.117653 4.291210 6.297512 7.046801 2.794981 3.122972 6.692076 2.851750 1.769871 2.209229 0.989086 1.558764 3.583840 4.162184 3.936443 4.741768 3.594616 5.562273 5.466049 5.995117 3.390077 3.928151 4.143466 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4705,.3785,1.0866;3.255,.5311,1.6286;2.7374,-.2709,.3998;-2.2979,-.756,-1.0948;-1.6705,1.3579,.6835;1.0284,-.3486,1.8511;2.8995,-1.4109,-.9782;3.5388,-2.1302,-.8879;-1.4419,-.6014,-1.6244;-.7099,-1.1988,-1.1774;3.1136,-.9779,-1.8155;-1.1946,.3675,-1.4486;-2.0042,.8894,1.472;-1.257,.3154,1.7399;-3.4723,-.8546,-.0407;-4.28,-.4315,-.3596;.168,-.7948,2.0185;.2692,-1.2734,2.8506;.2455,-2.0506,-.4448;1.1701,-1.8636,-.713;.1846,-1.7274,.482;1.6599,2.4529,-.5453;1.984,1.773,.0864;1.7295,3.2932,-.0753;-.9294,1.858,-.986;-1.3109,2.5273,-1.5682;.0225,2.1048,-.8524;-3.0775,-.223,.6101; 0.8904929 0.5588554 0.5004289 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. 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= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 3.45189924e+00 7.31263329e-01 -9.84507621e-02 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 0.001973819 0.000241844 -0.000388854 -0.001847699 -0.002120199 -0.000929617 -0.000452316 0.001552106 0.001491385 -0.002427852 0.001631722 -0.000470620 -0.001438463 0.003706670 -0.002693365 -0.002033291 0.000288731 -0.001304403 0.002455801 -0.000692891 -0.000100727 -0.002076903 -0.000827935 0.002300092 0.000327942 -0.000035493 0.000305015 0.001929196 0.001162822 -0.001442266 -0.000470128 0.002502284 -0.001772800 0.000405010 0.000307987 0.001848486 0.002197179 -0.001705055 -0.000314482 -0.002891617 -0.000795421 0.002171666 0.000478125 -0.000676452 0.001977838 0.003217821 0.001059709 -0.000574574 0.002687203 0.000731959 -0.000323536 -0.000059840 -0.002605424 0.001743068 -0.000690872 0.000046191 0.002221856 -0.002287484 0.000260566 -0.000359807 0.000359032 -0.001407262 -0.000324387 -0.000879813 0.002442630 0.000212840 -0.001223259 -0.001776592 0.002364312 -0.000089366 -0.001382520 -0.003774513 0.001073416 -0.002551255 0.000483071 0.001355636 0.001434931 -0.001882847 0.000599051 0.000165760 -0.000046298 -0.000190330 -0.000959412 -0.000416531 0.003774513 0.001587512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.769840151097 -688.769884914010 -0.000044762913 -688.769885170793 -0.000000256783 -688.769885302730 -0.000000131937 -688.769885322808 -0.000000020079 -688.769885323016 -0.000000000207 -688.769885323173 -0.000000000157 -688.769885323 7 6.863571033527e+02 -2.849976424993e+03 8.568976655149e+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) PT17328.400S Tue Aug 1 12:30:56 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 -0.723107 0.344285 0.423521 0.473796 0.330107 0.391257 -0.650988 0.336921 -0.675349 0.522077 0.326248 0.486871 -0.654946 0.357832 -0.719946 0.327625 -0.717785 0.346871 -0.769102 0.425027 0.387675 -0.741444 0.414855 0.324896 -0.802089 0.341027 0.491715 0.402149 1.00000 -19.17556 -19.15102 -19.13911 -19.13828 -19.13535 -19.13469 -19.13149 -19.12923 -19.11779 -1.08093 -1.04200 -1.03173 -1.02825 -1.02452 -1.02209 -1.01352 -1.00811 -1.00064 -0.57505 -0.56940 -0.55355 -0.55066 -0.54699 -0.54592 -0.54032 -0.53644 -0.53356 -0.52790 -0.45362 -0.44463 -0.42590 -0.41937 -0.41389 -0.40284 -0.39501 -0.39396 -0.37861 -0.34526 -0.34286 -0.33899 -0.33631 -0.33413 -0.33105 -0.32773 -0.31915 -0.00072 0.02951 0.04213 0.04651 0.06737 0.07962 0.08246 0.09838 0.10022 0.11095 0.12098 0.12689 0.13090 0.13560 0.13980 0.14385 0.15404 0.16197 0.16692 0.17087 0.17280 0.18278 0.19579 0.19922 0.20414 0.20733 0.21168 0.22292 0.22303 0.23059 0.24388 0.24904 0.25231 0.25464 0.25996 0.26304 0.27002 0.27481 0.28010 0.28448 0.29168 0.29514 0.30275 0.31148 0.31931 0.32962 0.33915 0.37287 0.38637 0.39251 0.42707 0.44200 0.45111 0.46777 0.48939 0.49235 0.51121 0.52062 0.52303 0.52633 0.53815 0.55397 0.55913 0.56666 0.57175 0.59341 0.60541 0.60932 0.61869 0.63534 0.65019 0.66229 0.66441 0.67689 0.92683 0.93818 0.95030 0.95168 0.95690 0.97810 0.98488 0.98845 0.99787 1.00468 1.01505 1.02618 1.03318 1.04412 1.06000 1.06344 1.07315 1.07700 1.08111 1.08880 1.09475 1.09842 1.10975 1.11795 1.12119 1.14865 1.16466 1.19795 1.20646 1.23593 1.23984 1.26007 1.26705 1.27470 1.29345 1.30970 1.31223 1.31689 1.32362 1.35244 1.35964 1.37901 1.38307 1.39507 1.41965 1.43646 1.44571 1.44667 1.47264 1.50999 1.52263 1.53401 1.55678 1.56650 1.58057 1.58357 1.60531 1.60877 1.61675 1.62082 1.63334 1.65577 1.67985 1.69378 1.71182 1.72362 1.74353 1.76084 1.78312 1.82611 1.84203 1.85422 1.88822 1.97027 2.01083 2.01715 2.03236 2.03713 2.05001 2.10113 2.15634 2.20555 2.24616 2.24734 2.27538 2.30023 2.30406 2.34091 2.34814 2.36274 2.39407 2.42129 2.44441 2.55044 2.56071 2.57061 2.58582 2.59393 2.61654 2.64593 2.68299 2.69131 2.70128 2.70744 2.72897 2.75018 2.77643 2.79177 2.80226 2.83113 2.87774 2.89400 3.07498 3.07768 3.08301 3.09753 3.10454 3.11248 3.12385 3.12663 3.12906 3.13792 3.14802 3.15151 3.16588 3.17238 3.18010 3.21385 3.27387 3.28712 3.29718 3.30382 3.30939 3.31504 3.31927 3.33349 3.33586 3.36575 3.49479 3.67359 3.67965 3.68523 3.69850 3.71842 3.72702 3.73930 3.74430 3.85296 3.88308 3.89933 3.90567 3.90798 3.92095 3.92617 3.93477 3.94477 3.95705 4.96443 4.98558 4.99343 5.00505 5.01007 5.02924 5.04827 5.06680 5.15491 5.35862 5.38498 5.39991 5.41035 5.42266 5.45571 5.46123 5.50911 5.60119 5.63571 5.65001 5.65525 5.66275 5.67386 5.69679 5.70406 5.74134 5.77011 49.84703 49.86542 49.88195 49.90133 49.90414 49.91124 49.92248 49.94934 49.96582 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 -0.719954 0.343729 0.418850 0.466050 0.355329 0.392409 -0.658777 0.340285 -0.634465 0.522348 0.327186 0.479276 -0.695807 0.370192 -0.723086 0.332875 -0.728498 0.351156 -0.777672 0.439596 0.379620 -0.744560 0.414759 0.325931 -0.789930 0.348142 0.471120 0.393895 1.00000 3.28079218e+00 6.66789977e-01 -4.69682313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3389 1.6948 -1.1938 8.5928 -15.7315 -47.4044 -47.4488 -13.8656 11.4562 -5.5067 21.1301 -10.5429 -10.5872 -13.8656 11.4562 -5.5067 75.2038 57.7649 16.7887 39.8993 -20.7773 -32.6666 38.1909 -16.4608 -4.8611 34.5049 -817.1895 -637.5972 -468.9171 -183.6444 87.1279 -44.9133 -30.4831 28.4743 -66.2147 -313.6471 -275.9693 -196.7363 52.9293 36.9938 -27.4117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7698853 3.573E-9 7.133E-6 16.6456189,-7.9596576,-8.6859613,8.7388569,-9.0739592,-3.7457307 C01 [X(H19O9)] -3.2359547 0.3476087 -0.9146436 0.000001718 -0.000009609 0.000012724 0.000003027 -0.000009135 0.000008659 0.000002331 -0.000000788 0.000005686 0.000012945 -0.000000797 -0.000002407 0.000004578 -0.000008814 -0.000000366 0.000007220 0.000001767 -0.000004092 -0.000007694 -0.000010364 -0.000000401 0.000002382 -0.000002682 0.000007276 0.000002807 0.000003596 -0.000014613 -0.000004565 -0.000000782 -0.000003162 -0.000000047 -0.000002846 0.000005047 -0.000012431 0.000004321 -0.000000218 -0.000004885 0.000019084 -0.000003440 -0.000001438 0.000001004 -0.000003845 -0.000003068 0.000011397 -0.000011322 -0.000000160 0.000012525 -0.000009899 0.000007947 -0.000010435 0.000005090 0.000008808 0.000008378 0.000011362 -0.000004794 0.000009074 0.000001647 0.000008041 -0.000001520 0.000003368 0.000008614 0.000008426 0.000001033 0.000000211 -0.000011866 0.000011801 -0.000009239 -0.000005343 0.000001234 -0.000005981 -0.000008744 0.000003000 0.000000001 0.000000622 -0.000001252 -0.000011929 -0.000002957 -0.000010479 -0.000008333 -0.000001346 -0.000008278 0.000003934 0.000007832 -0.000004152 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:-2.4306,-1.1756,-.4768;-3.1915,-1.745,-.6482;-2.7557,-.4578,.1094;2.2025,1.1871,.8406;1.7589,-.7301,-1.1972;-1.0267,-1.8592,.3919;-3.0242,.9819,1.1487;-3.7096,.9194,1.8274;1.3484,1.6852,.596;.5864,1.257,1.169;-3.2251,1.7861,.6513;1.1723,1.4454,-.3747;2.0756,-1.4805,-.6595;1.2963,-1.7317,-.1218;3.3887,.1701,1.0831;4.2169,.4829,.6967;-.1959,-1.9781,.9047;-.3127,-2.7822,1.4258;-.4103,.5536,1.998;-1.3251,.7872,1.7327;-.3083,-.3891,1.7374;-1.5126,.348,-2.5884;-1.8698,-.2495,-1.8943;-1.5144,-.1732,-3.4009;1.02,.8875,-1.8482;1.4346,1.4376,-2.5249;.0903,.7158,-2.1502;3.0518,-.527,.4677; Gaussian 16 GINC-CIBELES2-006 LAMSABHI Optimization basicity/ CONF144 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:-2.4306,-1.1756,-.4768;-3.1915,-1.745,-.6482;-2.7557,-.4578,.1094;2.2025,1.1871,.8406;1.7589,-.7301,-1.1972;-1.0267,-1.8592,.3919;-3.0242,.9819,1.1487;-3.7096,.9194,1.8274;1.3484,1.6852,.596;.5864,1.257,1.169;-3.2251,1.7861,.6513;1.1723,1.4454,-.3747;2.0756,-1.4805,-.6595;1.2963,-1.7317,-.1218;3.3887,.1701,1.0831;4.2169,.4829,.6967;-.1959,-1.9781,.9047;-.3127,-2.7822,1.4258;-.4103,.5536,1.998;-1.3251,.7872,1.7327;-.3083,-.3891,1.7374;-1.5126,.348,-2.5884;-1.8698,-.2495,-1.8943;-1.5144,-.1732,-3.4009;1.02,.8875,-1.8482;1.4346,1.4376,-2.5249;.0903,.7158,-2.1502;3.0518,-.527,.4677; Optimization basicity/ CONF144 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/CONF144/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 20 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9657 0.9822 1.7869 1.7837 1.7958 1.0185 1.5812 0.976 0.9836 0.9666 0.9667 1.8072 1.0452 1.0153 1.4748 1.583 0.9796 1.7699 1.8278 0.9659 0.9891 0.9653 1.7974 0.9807 0.9834 0.9831 0.9653 1.7019 0.9656 0.9924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 3 3 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 20 11 20 20 10 12 12 14 28 28 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.0321 118.6707 114.3808 104.4475 101.4738 109.7501 117.4182 113.5917 87.7103 105.5306 115.6495 116.8254 106.2259 105.041 107.5073 103.9679 96.6384 103.148 111.9392 95.8784 105.7436 112.3618 106.2546 94.6953 120.9493 101.0744 118.6035 111.3901 103.779 104.6768 105.3914 106.9609 109.5879 114.218 115.7394 106.7168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 9 9 13 7 17 1 22 13 1 9 1 9 9 13 7 17 1 22 13 3 4 6 10 12 14 20 21 23 27 28 3 4 6 10 12 14 20 21 23 27 28 7 15 17 19 25 17 19 19 22 25 15 7 15 17 19 25 17 19 19 22 25 15 4 5 5 13 1 4 6 3 4 6 7 4 5 5 13 1 4 6 3 4 6 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5705 172.7317 176.1155 179.6845 173.5743 171.9983 171.7376 173.6187 176.3467 165.7789 177.5536 184.5037 165.311 176.7916 188.529 176.8513 181.0807 189.3577 184.334 179.8776 186.2165 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 6 6 6 23 23 23 2 2 2 3 3 3 23 23 23 2 2 3 3 6 6 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 5 5 5 28 28 28 6 6 14 14 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 8 11 20 8 11 20 8 11 20 14 18 21 14 18 21 14 18 21 24 27 24 27 24 27 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 30.9638 -95.4886 147.6618 -96.6579 136.8897 20.0401 151.5885 25.1361 -91.7135 123.6401 -16.6062 -136.1523 -118.7553 100.9984 -18.5477 -13.1366 -153.3829 87.071 -41.7045 -158.8728 -155.1248 87.7069 96.0138 -21.1546 89.377 -20.0562 -152.4478 98.119 -24.8348 -134.268 -173.9482 77.9938 75.104 -32.954 -167.2954 -55.3052 -56.4019 55.5882 -90.5304 142.2098 158.6342 31.3744 34.689 -77.2659 -70.03 178.015 37.7597 166.2641 -60.9267 136.6615 -94.8341 37.9751 -102.6055 11.3847 10.3881 124.3783 146.7939 -99.2159 -53.5188 177.0535 -166.7702 63.802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00058 0.00094 0.00114 0.00151 0.00164 0.00176 0.00237 0.00253 0.00277 0.00319 0.00398 0.00421 0.00459 0.00507 0.00601 0.00633 0.00684 0.00758 0.00833 0.00904 0.00967 0.00987 0.01030 0.01101 0.01150 0.01197 0.01212 0.01288 0.01368 0.01374 0.01489 0.01576 0.01595 0.01621 0.01687 0.01787 0.01833 0.01924 0.02048 0.02438 0.02464 0.02603 0.02903 0.03110 0.03168 0.03458 0.03933 0.04081 0.04728 0.04927 0.05625 0.05791 0.06227 0.06404 0.06664 0.07147 0.08504 0.13906 0.30271 0.35010 0.36406 0.39404 0.42228 0.42875 0.43612 0.45536 0.45731 0.46345 0.46626 0.46721 0.52141 0.52362 0.52429 0.52575 0.52624 0.52631 0.52642 Angle between quadratic step and forces= 66.97 degrees. 1 2 0.00083467 0.00000047 0.00000032 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82486 1.85602 3.37669 3.37070 3.39356 1.92461 2.98798 1.84441 1.85868 1.82653 1.82682 3.41512 1.97514 1.91867 2.78704 2.99138 1.85110 3.34457 3.45409 1.82533 1.86910 1.82410 3.39664 1.85330 1.85843 1.85779 1.82420 3.21612 1.82480 1.87542 1.85061 2.07119 1.99632 1.82295 1.77105 1.91550 2.04933 1.98255 1.53083 1.84186 2.01846 2.03899 1.85399 1.83331 1.87636 1.81458 1.68666 1.80027 1.95371 1.67339 1.84557 1.96108 1.85449 1.65275 2.11096 1.76408 2.07002 1.94412 1.81128 1.82696 1.83943 1.86682 1.91267 1.99348 2.02003 1.86256 2.95028 2.95956 3.01474 3.07379 3.13609 3.02944 3.00194 2.99739 3.03022 3.07783 2.89339 3.09889 3.22020 2.88522 3.08560 3.29045 3.08664 3.16046 3.30492 3.21724 3.13946 3.25009 0.54042 -1.66659 2.57718 -1.68700 2.38918 0.34977 2.64572 0.43871 -1.60070 2.15793 -0.28983 -2.37631 -2.07267 1.76276 -0.32372 -0.22928 -2.67704 1.51968 -0.72788 -2.77285 -2.70744 1.53077 1.67576 -0.36922 1.55992 -0.35005 -2.66072 1.71250 -0.43345 -2.34342 -3.03597 1.36125 1.31081 -0.57516 -2.91986 -0.96526 -0.98440 0.97020 -1.58005 2.48203 2.76869 0.54759 0.60544 -1.34854 -1.22225 3.10695 0.65903 2.90186 -1.06337 2.38519 -1.65517 0.66279 -1.79080 0.19870 0.18131 2.17081 2.56204 -1.73164 -0.93408 3.09017 -2.91069 1.11356 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00020 0.00006 -0.00019 0.00017 -0.00085 -0.00003 0.00000 0.00000 0.00000 0.00043 -0.00009 -0.00005 0.00034 0.00020 0.00001 -0.00016 -0.00026 0.00000 0.00001 -0.00001 0.00030 -0.00002 -0.00001 -0.00001 -0.00000 -0.00025 -0.00000 0.00002 0.00006 0.00043 0.00017 0.00038 -0.00053 -0.00060 0.00054 0.00047 0.00002 -0.00000 -0.00039 -0.00061 0.00011 0.00009 -0.00008 0.00012 0.00021 -0.00032 -0.00011 0.00015 0.00004 -0.00042 0.00004 -0.00005 0.00084 0.00040 -0.00108 0.00048 -0.00038 -0.00003 0.00001 0.00093 -0.00005 0.00055 -0.00011 -0.00005 -0.00028 0.00035 0.00002 -0.00021 -0.00023 -0.00024 0.00008 0.00009 -0.00006 0.00008 -0.00028 -0.00014 -0.00026 -0.00002 -0.00009 0.00015 0.00064 0.00039 -0.00014 0.00011 -0.00008 0.00004 0.00101 -0.00003 0.00063 0.00018 -0.00086 -0.00020 0.00092 -0.00012 0.00054 -0.00094 -0.00177 -0.00053 -0.00029 -0.00112 0.00011 -0.00091 -0.00174 -0.00050 0.00057 0.00011 0.00076 0.00030 0.00075 0.00029 0.00032 0.00053 0.00088 0.00109 -0.00018 0.00003 0.00054 0.00039 0.00046 0.00031 0.00124 0.00115 0.00131 0.00122 -0.00132 -0.00172 -0.00141 -0.00182 -0.00012 -0.00002 -0.00024 -0.00013 0.00106 0.00168 0.00101 0.00122 0.00185 0.00118 -0.00106 -0.00062 -0.00144 -0.00101 -0.00079 -0.00035 0.00038 -0.00022 -0.00010 -0.00070 -0.00000 0.00000 -0.00020 0.00006 -0.00019 0.00017 -0.00085 -0.00003 0.00000 0.00000 0.00000 0.00043 -0.00009 -0.00005 0.00034 0.00020 0.00001 -0.00016 -0.00026 0.00000 0.00001 -0.00001 0.00030 -0.00002 -0.00001 -0.00001 -0.00000 -0.00025 -0.00000 0.00002 0.00006 0.00043 0.00017 0.00038 -0.00053 -0.00060 0.00054 0.00047 0.00002 -0.00000 -0.00039 -0.00062 0.00011 0.00009 -0.00008 0.00012 0.00021 -0.00032 -0.00011 0.00015 0.00004 -0.00042 0.00004 -0.00005 0.00084 0.00040 -0.00108 0.00048 -0.00038 -0.00003 0.00001 0.00093 -0.00005 0.00055 -0.00011 -0.00005 -0.00028 0.00035 0.00002 -0.00021 -0.00023 -0.00025 0.00008 0.00009 -0.00006 0.00008 -0.00028 -0.00014 -0.00026 -0.00002 -0.00009 0.00015 0.00064 0.00039 -0.00014 0.00011 -0.00008 0.00004 0.00101 -0.00003 0.00063 0.00018 -0.00086 -0.00020 0.00092 -0.00012 0.00054 -0.00094 -0.00177 -0.00053 -0.00029 -0.00112 0.00011 -0.00091 -0.00174 -0.00050 0.00057 0.00011 0.00076 0.00030 0.00075 0.00029 0.00032 0.00053 0.00088 0.00109 -0.00018 0.00003 0.00054 0.00039 0.00046 0.00031 0.00124 0.00115 0.00131 0.00122 -0.00132 -0.00172 -0.00141 -0.00182 -0.00012 -0.00002 -0.00024 -0.00013 0.00106 0.00168 0.00101 0.00122 0.00185 0.00118 -0.00106 -0.00062 -0.00145 -0.00101 -0.00079 -0.00035 0.00038 -0.00022 -0.00010 -0.00070 1.82485 1.85602 3.37649 3.37077 3.39338 1.92478 2.98714 1.84438 1.85868 1.82653 1.82682 3.41555 1.97504 1.91862 2.78737 2.99158 1.85110 3.34441 3.45384 1.82533 1.86911 1.82410 3.39694 1.85328 1.85843 1.85778 1.82420 3.21587 1.82480 1.87544 1.85067 2.07162 1.99650 1.82333 1.77052 1.91490 2.04987 1.98302 1.53086 1.84185 2.01807 2.03837 1.85410 1.83340 1.87628 1.81470 1.68686 1.79995 1.95360 1.67355 1.84562 1.96066 1.85453 1.65269 2.11181 1.76448 2.06895 1.94460 1.81090 1.82693 1.83944 1.86775 1.91262 1.99403 2.01992 1.86251 2.95000 2.95991 3.01476 3.07359 3.13585 3.02920 3.00202 2.99748 3.03015 3.07791 2.89311 3.09875 3.21994 2.88520 3.08551 3.29060 3.08728 3.16085 3.30477 3.21734 3.13938 3.25013 0.54143 -1.66662 2.57781 -1.68682 2.38831 0.34956 2.64664 0.43859 -1.60016 2.15698 -0.29160 -2.37684 -2.07297 1.76163 -0.32360 -0.23019 -2.67878 1.51917 -0.72731 -2.77274 -2.70668 1.53107 1.67651 -0.36893 1.56024 -0.34952 -2.65983 1.71359 -0.43363 -2.34339 -3.03543 1.36164 1.31128 -0.57484 -2.91862 -0.96411 -0.98309 0.97142 -1.58137 2.48030 2.76727 0.54577 0.60531 -1.34856 -1.22249 3.10682 0.66009 2.90354 -1.06236 2.38641 -1.65332 0.66397 -1.79186 0.19808 0.17986 2.16980 2.56125 -1.73200 -0.93370 3.08994 -2.91078 1.11286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002307 0.000835 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.393785e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 617.9662724678 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) -0.0261544314 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965673 0.000000 0.982162 1.555969 0.000000 5.365042 6.317348 5.274848 0.000000 4.274281 5.083055 4.707759 2.832787 0.000000 1.786867 2.404402 2.243492 4.461941 3.399919 0.000000 2.765779 3.270073 1.795797 5.239794 5.595718 3.554523 0.000000 3.366575 3.673719 2.399516 5.999859 6.463185 4.120538 0.966559 0.000000 4.859695 5.824573 4.655458 1.018457 3.036045 4.271493 4.463206 5.261801 0.000000 4.210534 5.156241 3.902916 1.650630 3.304846 3.593947 3.621110 4.359228 1.045197 0.000000 3.267361 3.762858 2.355627 5.463818 5.881172 4.264794 0.966710 1.539199 4.574993 3.882704 0.000000 4.456531 5.412535 4.391498 1.613946 2.398546 4.042641 4.488422 5.381294 1.015317 1.661862 4.528312 0.000000 4.520237 5.273728 4.997897 3.063078 0.976021 3.297430 5.944851 6.738872 3.482362 3.613184 6.362908 3.075356 0.000000 3.784842 4.518523 4.253832 3.204247 1.540681 2.382502 5.257825 5.990527 3.491931 3.332078 5.780644 3.189543 0.979558 0.000000 6.173206 7.068495 6.252660 1.581172 2.943820 4.908294 6.464384 7.176399 2.587497 3.006897 6.822003 2.943411 2.735916 3.073616 0.000000 6.951024 7.852119 7.060208 2.138777 3.331596 5.750915 7.272308 8.018588 3.111839 3.742023 7.555348 3.368049 3.206085 3.755576 0.965921 0.000000 2.747125 3.382255 3.081672 3.971754 3.129937 0.983571 4.101299 4.646806 3.987472 3.338786 4.838360 3.902378 2.802469 1.827827 4.182776 5.056855 0.000000 3.269010 3.696551 3.619938 4.735430 3.922074 1.559056 4.647292 5.039983 4.837935 4.145994 5.472765 4.828971 3.427357 2.467275 4.747004 5.631110 0.965273 0.000000 3.632728 4.474554 3.176596 2.927010 4.069646 2.963313 2.781618 3.323933 2.517722 1.474837 3.354975 2.988150 4.168850 3.553699 3.926313 4.807138 2.766016 3.385951 0.000000 3.155396 3.945173 2.496307 3.660524 4.516267 2.981602 1.807203 2.390073 3.040725 2.047441 2.403600 3.333273 4.735960 4.081117 4.798122 5.646130 3.099572 3.722828 0.980723 0.000000 3.166340 3.980299 2.940261 3.097234 3.605695 2.118391 3.098836 3.645469 2.889701 1.957859 3.797291 3.165167 3.552308 2.798897 3.795813 4.724426 1.797426 2.413244 0.983441 1.554899 0.000000 2.761061 3.311202 3.077879 5.124808 3.714880 3.740359 4.080856 4.965171 4.484898 4.398907 3.936620 3.648714 4.465377 4.277754 6.126483 6.605796 4.398494 5.229919 4.721514 4.347412 4.550486 0.000000 1.783700 2.352909 2.200726 5.111407 3.726140 2.920365 3.479800 4.312997 4.505737 4.205480 3.529971 3.799424 4.313506 3.919505 6.057394 6.655570 3.691138 4.456677 4.233790 3.811320 3.955649 0.983100 0.000000 3.224115 3.586146 3.734243 5.801385 3.985117 4.179221 4.930856 5.774766 5.255996 5.229095 4.815216 4.358461 4.702444 4.591452 6.653155 7.075904 4.851267 5.616771 5.558404 5.226099 5.282439 0.965328 1.549871 0.000000 4.247796 5.109425 4.460708 2.952585 1.893777 4.092815 5.034485 5.989984 2.592059 3.070579 5.007581 1.582969 2.852199 3.149153 3.836408 4.106162 4.155540 5.095276 4.117087 4.281594 4.031240 2.693053 3.105694 3.155780 0.000000 5.095487 5.920467 5.300122 3.461003 2.562582 5.043278 5.795220 6.758265 3.131928 3.794375 5.650048 2.166179 3.522237 3.979778 4.294435 4.362435 5.107622 6.038868 4.964021 5.115256 4.953996 3.142802 3.763389 3.472622 0.965642 0.000000 3.568295 4.368237 3.818747 3.691597 2.404810 3.786871 4.544613 5.504663 3.172423 3.399411 4.470518 2.203452 3.314776 3.399880 4.650916 5.018716 4.083065 5.018573 4.181381 4.133352 4.061172 1.701898 2.199798 2.220333 0.992431 1.571208 0.000000 5.600861 6.458107 5.818968 1.949037 2.117653 4.291210 6.297512 7.046801 2.794981 3.122972 6.692076 2.851750 1.769871 2.209229 0.989086 1.558764 3.583840 4.162184 3.936443 4.741768 3.594616 5.562273 5.466049 5.995117 3.390077 3.928151 4.143466 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4705,.3785,1.0866;3.255,.5311,1.6286;2.7374,-.2709,.3998;-2.2979,-.756,-1.0948;-1.6705,1.3579,.6835;1.0284,-.3486,1.8511;2.8995,-1.4109,-.9782;3.5388,-2.1302,-.8879;-1.4419,-.6014,-1.6244;-.7099,-1.1988,-1.1774;3.1136,-.9779,-1.8155;-1.1946,.3675,-1.4486;-2.0042,.8894,1.472;-1.257,.3154,1.7399;-3.4723,-.8546,-.0407;-4.28,-.4315,-.3596;.168,-.7948,2.0185;.2692,-1.2734,2.8506;.2455,-2.0506,-.4448;1.1701,-1.8636,-.713;.1846,-1.7274,.482;1.6599,2.4529,-.5453;1.984,1.773,.0864;1.7295,3.2932,-.0753;-.9294,1.858,-.986;-1.3109,2.5273,-1.5682;.0225,2.1048,-.8524;-3.0775,-.223,.6101; 0.8904929 0.5588554 0.5004289 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= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769885323166 -688.769885323 1 6.863570853061e+02 -2.849976419755e+03 8.568976783232e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.74D+01 1.18D+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= 1.06D+00 1.39D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.03D-03 1.38D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.27D-05 5.40D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.15D-08 1.80D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.32D-11 5.46D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.20D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.335 0.194 94.865 0.390 -0.956 93.651 92.959 -0.379 88.559 0.991 -1.718 88.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4743.600S Tue Aug 1 12:40:51 2023 -19.17556 -19.15102 -19.13911 -19.13828 -19.13535 -19.13469 -19.13149 -19.12923 -19.11779 -1.08093 -1.04200 -1.03173 -1.02825 -1.02452 -1.02209 -1.01352 -1.00811 -1.00064 -0.57505 -0.56940 -0.55355 -0.55065 -0.54699 -0.54592 -0.54032 -0.53644 -0.53356 -0.52790 -0.45362 -0.44463 -0.42590 -0.41937 -0.41389 -0.40284 -0.39501 -0.39396 -0.37861 -0.34526 -0.34286 -0.33899 -0.33631 -0.33413 -0.33105 -0.32773 -0.31915 -0.00072 0.02951 0.04213 0.04651 0.06737 0.07962 0.08246 0.09838 0.10022 0.11095 0.12098 0.12689 0.13090 0.13560 0.13980 0.14385 0.15404 0.16197 0.16692 0.17087 0.17280 0.18278 0.19579 0.19922 0.20414 0.20733 0.21168 0.22292 0.22303 0.23059 0.24388 0.24904 0.25231 0.25464 0.25996 0.26304 0.27002 0.27481 0.28010 0.28448 0.29168 0.29514 0.30275 0.31148 0.31931 0.32962 0.33915 0.37287 0.38637 0.39251 0.42707 0.44200 0.45111 0.46777 0.48939 0.49235 0.51121 0.52062 0.52303 0.52633 0.53815 0.55397 0.55913 0.56666 0.57175 0.59341 0.60541 0.60932 0.61869 0.63534 0.65019 0.66229 0.66441 0.67689 0.92683 0.93818 0.95030 0.95168 0.95690 0.97810 0.98488 0.98845 0.99787 1.00468 1.01505 1.02618 1.03318 1.04412 1.06000 1.06345 1.07315 1.07700 1.08111 1.08880 1.09475 1.09842 1.10975 1.11795 1.12119 1.14865 1.16466 1.19795 1.20646 1.23593 1.23984 1.26007 1.26705 1.27470 1.29345 1.30970 1.31223 1.31689 1.32362 1.35244 1.35964 1.37901 1.38307 1.39507 1.41965 1.43646 1.44571 1.44667 1.47264 1.50999 1.52263 1.53401 1.55678 1.56650 1.58057 1.58357 1.60531 1.60877 1.61675 1.62082 1.63334 1.65577 1.67985 1.69378 1.71182 1.72362 1.74353 1.76084 1.78312 1.82611 1.84203 1.85422 1.88822 1.97027 2.01083 2.01715 2.03236 2.03713 2.05001 2.10113 2.15634 2.20555 2.24616 2.24734 2.27538 2.30023 2.30406 2.34091 2.34814 2.36274 2.39407 2.42129 2.44441 2.55044 2.56071 2.57061 2.58582 2.59393 2.61654 2.64593 2.68299 2.69131 2.70128 2.70744 2.72897 2.75018 2.77643 2.79177 2.80226 2.83113 2.87774 2.89400 3.07498 3.07768 3.08301 3.09753 3.10454 3.11248 3.12385 3.12663 3.12906 3.13792 3.14802 3.15151 3.16588 3.17238 3.18010 3.21385 3.27387 3.28712 3.29718 3.30382 3.30939 3.31504 3.31927 3.33349 3.33586 3.36575 3.49479 3.67359 3.67965 3.68523 3.69850 3.71842 3.72702 3.73930 3.74430 3.85296 3.88308 3.89933 3.90567 3.90798 3.92095 3.92617 3.93477 3.94477 3.95705 4.96443 4.98558 4.99343 5.00505 5.01007 5.02924 5.04827 5.06680 5.15491 5.35862 5.38498 5.39991 5.41035 5.42266 5.45571 5.46123 5.50911 5.60119 5.63571 5.65001 5.65525 5.66275 5.67386 5.69679 5.70406 5.74134 5.77011 49.84703 49.86542 49.88195 49.90133 49.90414 49.91124 49.92248 49.94934 49.96582 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 -0.719953 0.343729 0.418850 0.466050 0.355329 0.392409 -0.658776 0.340285 -0.634465 0.522348 0.327186 0.479276 -0.695807 0.370192 -0.723085 0.332875 -0.728499 0.351156 -0.777672 0.439596 0.379620 -0.744560 0.414759 0.325931 -0.789930 0.348142 0.471120 0.393895 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 0.042625 0.008694 0.833209 0.029714 0.003684 0.015067 0.041544 -0.003870 0.029332 1.00000 3.28079169e+00 6.66789996e-01 -4.69682192e-01 1.00334896e+02 1.94467627e-01 9.48652477e+01 3.89874581e-01 -9.55577302e-01 9.36513530e+01 -15.7597 -12.3703 0.0001 0.0008 0.0009 9.4080 34.4987 36.3377 42.0416 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 34.2086 36.1905 41.9466 49.8307 67.3700 77.9957 83.4090 101.2639 116.0504 168.9878 170.5891 184.5230 191.1501 201.9176 217.3826 221.4167 234.4761 238.3035 244.6064 260.2550 270.8579 274.0957 289.5173 293.1839 301.8111 309.8112 316.7115 341.1445 362.8262 396.4980 451.7115 460.1897 469.7404 492.9798 541.5261 557.5945 591.8154 677.3628 695.0920 715.9349 723.9484 741.9319 765.3660 804.5941 820.9315 903.5630 925.1205 1037.4900 1391.6291 1584.8878 1599.0552 1612.1983 1619.4471 1621.7483 1632.8881 1653.3524 1657.0648 1732.5831 1742.0005 2264.3355 2734.9300 2885.7707 3237.9900 3326.3141 3400.4224 3421.1716 3446.8333 3483.2843 3503.8690 3522.6337 3596.8354 3772.6145 3817.0588 3823.8481 3826.9523 3828.3140 3829.9810 3851.7987 4.9266 5.6014 6.0804 5.0960 5.2226 5.4218 6.0260 6.6149 5.6795 3.4805 3.6461 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0.366953 20 0.139824e+01 0.145583 0.335217 21 0.137101e+01 0.137041 0.315548 22 0.136317e+01 0.134550 0.309812 23 0.132857e+01 0.123383 0.284100 24 0.132095e+01 0.120888 0.278354 25 0.130389e+01 0.115241 0.265351 26 0.128905e+01 0.110271 0.253909 27 0.127697e+01 0.106179 0.244487 28 0.123881e+01 0.093003 0.214147 29 0.121010e+01 0.082820 0.190701 30 0.117313e+01 0.069347 0.159678 31 0.112747e+01 0.052107 0.119981 32 0.112174e+01 0.049893 0.114883 33 0.111563e+01 0.047518 0.109415 34 0.110211e+01 0.042224 0.097223 35 0.107909e+01 0.033060 0.076122 36 0.107276e+01 0.030504 0.070238 37 0.106101e+01 0.025720 0.059223 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.173913e+07 6.240332 14.368895 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3389 1.6948 -1.1938 8.5928 -15.7315 -47.4045 -47.4488 -13.8656 11.4562 -5.5067 21.1301 -10.5429 -10.5872 -13.8656 11.4562 -5.5067 75.2038 57.7650 16.7887 39.8993 -20.7773 -32.6666 38.1909 -16.4608 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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 -688.7698853 2.837E-9 7.136E-6 0.2321385 0.2546688 -688.5152165 -688.5142723 -688.5880832 16.6456159,-7.9596553,-8.6859605,8.7388578,-9.0739576,-3.7457316 C01 [X(H19O9)] -3.2359542 0.3476086 -0.9146436 -0.8260138 0.0995059 -0.0256098 0.0914335 -1.0550859 0.0571402 -0.0380029 0.0335602 -1.1188223 0.3081538 -0.0320548 0.0045375 0.0136285 0.4053284 -0.0123036 0.0365935 0.0007844 0.4091887 0.3552089 -0.0937862 -0.0434589 -0.1188568 0.7763742 0.2744321 -0.0598554 0.2611708 0.6040583 1.1972733 -0.4969118 0.183425 -0.4856946 0.7084545 -0.0817828 0.2034258 -0.0899256 0.3953103 0.3785464 -0.064995 0.0509629 -0.1099612 0.6770817 -0.1391826 0.0878375 -0.1536868 0.5115689 0.7721195 -0.2027643 0.2579838 -0.218328 0.4233374 -0.0745904 0.2747004 -0.0618529 0.559203 -0.9012378 -0.0151329 -0.079766 -0.0128966 -0.8513442 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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:-2.4306,-1.1756,-.4768;-3.1915,-1.745,-.6482;-2.7557,-.4578,.1094;2.2025,1.1871,.8406;1.7589,-.7301,-1.1972;-1.0267,-1.8592,.3919;-3.0242,.9819,1.1487;-3.7096,.9194,1.8274;1.3484,1.6852,.596;.5864,1.257,1.169;-3.2251,1.7861,.6513;1.1723,1.4454,-.3747;2.0756,-1.4805,-.6595;1.2963,-1.7317,-.1218;3.3887,.1701,1.0831;4.2169,.4829,.6967;-.1959,-1.9781,.9047;-.3127,-2.7822,1.4258;-.4103,.5536,1.998;-1.3251,.7872,1.7327;-.3083,-.3891,1.7374;-1.5126,.348,-2.5884;-1.8698,-.2495,-1.8943;-1.5144,-.1732,-3.4009;1.02,.8875,-1.8482;1.4346,1.4376,-2.5249;.0903,.7158,-2.1502;3.0518,-.527,.4677; 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/ CONF144 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 45 617.9662724678 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) -0.0261544314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965673 0.000000 0.982162 1.555969 0.000000 5.365042 6.317348 5.274848 0.000000 4.274281 5.083055 4.707759 2.832787 0.000000 1.786867 2.404402 2.243492 4.461941 3.399919 0.000000 2.765779 3.270073 1.795797 5.239794 5.595718 3.554523 0.000000 3.366575 3.673719 2.399516 5.999859 6.463185 4.120538 0.966559 0.000000 4.859695 5.824573 4.655458 1.018457 3.036045 4.271493 4.463206 5.261801 0.000000 4.210534 5.156241 3.902916 1.650630 3.304846 3.593947 3.621110 4.359228 1.045197 0.000000 3.267361 3.762858 2.355627 5.463818 5.881172 4.264794 0.966710 1.539199 4.574993 3.882704 0.000000 4.456531 5.412535 4.391498 1.613946 2.398546 4.042641 4.488422 5.381294 1.015317 1.661862 4.528312 0.000000 4.520237 5.273728 4.997897 3.063078 0.976021 3.297430 5.944851 6.738872 3.482362 3.613184 6.362908 3.075356 0.000000 3.784842 4.518523 4.253832 3.204247 1.540681 2.382502 5.257825 5.990527 3.491931 3.332078 5.780644 3.189543 0.979558 0.000000 6.173206 7.068495 6.252660 1.581172 2.943820 4.908294 6.464384 7.176399 2.587497 3.006897 6.822003 2.943411 2.735916 3.073616 0.000000 6.951024 7.852119 7.060208 2.138777 3.331596 5.750915 7.272308 8.018588 3.111839 3.742023 7.555348 3.368049 3.206085 3.755576 0.965921 0.000000 2.747125 3.382255 3.081672 3.971754 3.129937 0.983571 4.101299 4.646806 3.987472 3.338786 4.838360 3.902378 2.802469 1.827827 4.182776 5.056855 0.000000 3.269010 3.696551 3.619938 4.735430 3.922074 1.559056 4.647292 5.039983 4.837935 4.145994 5.472765 4.828971 3.427357 2.467275 4.747004 5.631110 0.965273 0.000000 3.632728 4.474554 3.176596 2.927010 4.069646 2.963313 2.781618 3.323933 2.517722 1.474837 3.354975 2.988150 4.168850 3.553699 3.926313 4.807138 2.766016 3.385951 0.000000 3.155396 3.945173 2.496307 3.660524 4.516267 2.981602 1.807203 2.390073 3.040725 2.047441 2.403600 3.333273 4.735960 4.081117 4.798122 5.646130 3.099572 3.722828 0.980723 0.000000 3.166340 3.980299 2.940261 3.097234 3.605695 2.118391 3.098836 3.645469 2.889701 1.957859 3.797291 3.165167 3.552308 2.798897 3.795813 4.724426 1.797426 2.413244 0.983441 1.554899 0.000000 2.761061 3.311202 3.077879 5.124808 3.714880 3.740359 4.080856 4.965171 4.484898 4.398907 3.936620 3.648714 4.465377 4.277754 6.126483 6.605796 4.398494 5.229919 4.721514 4.347412 4.550486 0.000000 1.783700 2.352909 2.200726 5.111407 3.726140 2.920365 3.479800 4.312997 4.505737 4.205480 3.529971 3.799424 4.313506 3.919505 6.057394 6.655570 3.691138 4.456677 4.233790 3.811320 3.955649 0.983100 0.000000 3.224115 3.586146 3.734243 5.801385 3.985117 4.179221 4.930856 5.774766 5.255996 5.229095 4.815216 4.358461 4.702444 4.591452 6.653155 7.075904 4.851267 5.616771 5.558404 5.226099 5.282439 0.965328 1.549871 0.000000 4.247796 5.109425 4.460708 2.952585 1.893777 4.092815 5.034485 5.989984 2.592059 3.070579 5.007581 1.582969 2.852199 3.149153 3.836408 4.106162 4.155540 5.095276 4.117087 4.281594 4.031240 2.693053 3.105694 3.155780 0.000000 5.095487 5.920467 5.300122 3.461003 2.562582 5.043278 5.795220 6.758265 3.131928 3.794375 5.650048 2.166179 3.522237 3.979778 4.294435 4.362435 5.107622 6.038868 4.964021 5.115256 4.953996 3.142802 3.763389 3.472622 0.965642 0.000000 3.568295 4.368237 3.818747 3.691597 2.404810 3.786871 4.544613 5.504663 3.172423 3.399411 4.470518 2.203452 3.314776 3.399880 4.650916 5.018716 4.083065 5.018573 4.181381 4.133352 4.061172 1.701898 2.199798 2.220333 0.992431 1.571208 0.000000 5.600861 6.458107 5.818968 1.949037 2.117653 4.291210 6.297512 7.046801 2.794981 3.122972 6.692076 2.851750 1.769871 2.209229 0.989086 1.558764 3.583840 4.162184 3.936443 4.741768 3.594616 5.562273 5.466049 5.995117 3.390077 3.928151 4.143466 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4705,.3785,1.0866;3.255,.5311,1.6286;2.7374,-.2709,.3998;-2.2979,-.756,-1.0948;-1.6705,1.3579,.6835;1.0284,-.3486,1.8511;2.8995,-1.4109,-.9782;3.5388,-2.1302,-.8879;-1.4419,-.6014,-1.6244;-.7099,-1.1988,-1.1774;3.1136,-.9779,-1.8155;-1.1946,.3675,-1.4486;-2.0042,.8894,1.472;-1.257,.3154,1.7399;-3.4723,-.8546,-.0407;-4.28,-.4315,-.3596;.168,-.7948,2.0185;.2692,-1.2734,2.8506;.2455,-2.0506,-.4448;1.1701,-1.8636,-.713;.1846,-1.7274,.482;1.6599,2.4529,-.5453;1.984,1.773,.0864;1.7295,3.2932,-.0753;-.9294,1.858,-.986;-1.3109,2.5273,-1.5682;.0225,2.1048,-.8524;-3.0775,-.223,.6101; 0.8904929 0.5588554 0.5004289 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= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769885323157 -688.769885323 1 6.863571116425e+02 -2.849976427154e+03 8.568976593863e+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. PT90.900S Tue Aug 1 12:41:03 2023 -19.17556 -19.15102 -19.13911 -19.13828 -19.13535 -19.13469 -19.13149 -19.12923 -19.11779 -1.08093 -1.04200 -1.03173 -1.02825 -1.02452 -1.02209 -1.01352 -1.00811 -1.00064 -0.57505 -0.56940 -0.55355 -0.55066 -0.54699 -0.54592 -0.54032 -0.53644 -0.53356 -0.52790 -0.45362 -0.44463 -0.42590 -0.41937 -0.41389 -0.40284 -0.39501 -0.39396 -0.37861 -0.34526 -0.34286 -0.33899 -0.33631 -0.33413 -0.33105 -0.32773 -0.31915 -0.00072 0.02951 0.04213 0.04651 0.06737 0.07962 0.08246 0.09838 0.10022 0.11095 0.12098 0.12689 0.13090 0.13560 0.13980 0.14385 0.15404 0.16197 0.16692 0.17087 0.17280 0.18278 0.19579 0.19922 0.20414 0.20733 0.21168 0.22292 0.22303 0.23059 0.24388 0.24904 0.25231 0.25464 0.25996 0.26304 0.27002 0.27481 0.28010 0.28448 0.29168 0.29514 0.30275 0.31148 0.31931 0.32962 0.33915 0.37287 0.38637 0.39251 0.42707 0.44200 0.45111 0.46777 0.48939 0.49235 0.51121 0.52062 0.52303 0.52633 0.53815 0.55397 0.55913 0.56666 0.57175 0.59341 0.60541 0.60932 0.61869 0.63534 0.65019 0.66229 0.66441 0.67689 0.92683 0.93818 0.95030 0.95168 0.95690 0.97810 0.98488 0.98845 0.99787 1.00468 1.01505 1.02618 1.03318 1.04412 1.06000 1.06344 1.07315 1.07700 1.08111 1.08880 1.09475 1.09842 1.10975 1.11795 1.12119 1.14865 1.16466 1.19795 1.20646 1.23593 1.23984 1.26007 1.26705 1.27470 1.29345 1.30970 1.31223 1.31689 1.32362 1.35244 1.35964 1.37901 1.38307 1.39507 1.41965 1.43646 1.44571 1.44667 1.47264 1.50999 1.52263 1.53401 1.55678 1.56650 1.58057 1.58357 1.60531 1.60877 1.61675 1.62082 1.63334 1.65577 1.67985 1.69378 1.71182 1.72362 1.74353 1.76084 1.78312 1.82611 1.84203 1.85422 1.88822 1.97027 2.01083 2.01715 2.03236 2.03713 2.05001 2.10113 2.15634 2.20555 2.24616 2.24734 2.27538 2.30023 2.30406 2.34091 2.34814 2.36274 2.39407 2.42129 2.44441 2.55044 2.56071 2.57061 2.58582 2.59393 2.61654 2.64593 2.68299 2.69131 2.70128 2.70744 2.72897 2.75018 2.77643 2.79177 2.80226 2.83113 2.87774 2.89400 3.07498 3.07768 3.08301 3.09753 3.10454 3.11248 3.12385 3.12663 3.12906 3.13792 3.14802 3.15151 3.16588 3.17238 3.18010 3.21385 3.27387 3.28712 3.29718 3.30382 3.30939 3.31504 3.31927 3.33349 3.33586 3.36575 3.49479 3.67359 3.67965 3.68523 3.69850 3.71842 3.72702 3.73930 3.74430 3.85296 3.88308 3.89933 3.90567 3.90798 3.92095 3.92617 3.93477 3.94477 3.95705 4.96443 4.98558 4.99343 5.00505 5.01007 5.02924 5.04827 5.06680 5.15491 5.35862 5.38498 5.39991 5.41035 5.42266 5.45571 5.46123 5.50911 5.60119 5.63571 5.65001 5.65525 5.66275 5.67386 5.69679 5.70406 5.74134 5.77011 49.84703 49.86542 49.88195 49.90133 49.90414 49.91124 49.92248 49.94934 49.96582 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 -0.719954 0.343729 0.418850 0.466050 0.355329 0.392409 -0.658778 0.340285 -0.634465 0.522348 0.327186 0.479276 -0.695808 0.370192 -0.723086 0.332875 -0.728498 0.351156 -0.777672 0.439596 0.379620 -0.744560 0.414759 0.325931 -0.789929 0.348142 0.471120 0.393895 1.00000 8.3389 1.6948 -1.1938 8.5928 -15.7315 -47.4044 -47.4488 -13.8656 11.4562 -5.5067 21.1301 -10.5429 -10.5872 -13.8656 11.4562 -5.5067 75.2039 57.7649 16.7887 39.8993 -20.7773 -32.6666 38.1909 -16.4608 -4.8611 34.5049 -817.1892 -637.5971 -468.9170 -183.6444 87.1278 -44.9134 -30.4830 28.4743 -66.2147 -313.6470 -275.9692 -196.7363 52.9294 36.9937 -27.4117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-006 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF144 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7698853 RMSD=4.205e-09 Dipole=-3.235955,0.3476087,-0.9146436 Quadrupole=16.6456207,-7.9596586,-8.6859621,8.7388567,-9.0739601,-3.7457301 PG=C01 [X(H19O9)] 0 -2.430632716 -1.1756015776 -0.4767779116 0 -3.1914705934 -1.7450309471 -0.6482414165 0 -2.7557212324 -0.4577579066 0.109446742 0 2.2024882658 1.1871328856 0.8405510563 0 1.7588807352 -0.7300625863 -1.1971570805 0 -1.0267003723 -1.8591720869 0.3918994321 0 -3.024207432 0.9819164447 1.1487438704 0 -3.7095969609 0.9193624431 1.8273931169 0 1.3484462203 1.685212193 0.5960419762 0 0.5863826744 1.256992042 1.169036604 0 -3.2250991687 1.7861269995 0.6513340721 0 1.1722617011 1.4453513834 -0.3746767051 0 2.0756076941 -1.4805127122 -0.659453777 0 1.2962637581 -1.7317343029 -0.12182595 0 3.3886690128 0.1701469481 1.0830811205 0 4.2168605888 0.482877483 0.6966860453 0 -0.1958680851 -1.97808389 0.904723704 0 -0.3127281068 -2.7821829332 1.4258003225 0 -0.4102523043 0.5536450085 1.9979910309 0 -1.3250620977 0.7871952534 1.7326709081 0 -0.3082512274 -0.3891478565 1.7374256423 0 -1.5125647173 0.3480459824 -2.5884383497 0 -1.8697787888 -0.2494706361 -1.8942792864 0 -1.5144127883 -0.1732114103 -3.4009313134 0 1.019951957 0.8874876675 -1.8482368619 0 1.4346393653 1.4376110589 -2.5248930191 0 0.0902723454 0.7158463741 -2.1501549643 0 3.0517979992 -0.5270332616 0.4676548285 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:-2.4306,-1.1756,-.4768;-3.1915,-1.745,-.6482;-2.7557,-.4578,.1094;2.2025,1.1871,.8406;1.7589,-.7301,-1.1972;-1.0267,-1.8592,.3919;-3.0242,.9819,1.1487;-3.7096,.9194,1.8274;1.3484,1.6852,.596;.5864,1.257,1.169;-3.2251,1.7861,.6513;1.1723,1.4454,-.3747;2.0756,-1.4805,-.6595;1.2963,-1.7317,-.1218;3.3887,.1701,1.0831;4.2169,.4829,.6967;-.1959,-1.9781,.9047;-.3127,-2.7822,1.4258;-.4103,.5536,1.998;-1.3251,.7872,1.7327;-.3083,-.3891,1.7374;-1.5126,.348,-2.5884;-1.8698,-.2495,-1.8943;-1.5144,-.1732,-3.4009;1.02,.8875,-1.8482;1.4346,1.4376,-2.5249;.0903,.7158,-2.1502;3.0518,-.527,.4677; 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/ CONF144 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 45 617.9662724678 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) -0.0261544314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965673 0.000000 0.982162 1.555969 0.000000 5.365042 6.317348 5.274848 0.000000 4.274281 5.083055 4.707759 2.832787 0.000000 1.786867 2.404402 2.243492 4.461941 3.399919 0.000000 2.765779 3.270073 1.795797 5.239794 5.595718 3.554523 0.000000 3.366575 3.673719 2.399516 5.999859 6.463185 4.120538 0.966559 0.000000 4.859695 5.824573 4.655458 1.018457 3.036045 4.271493 4.463206 5.261801 0.000000 4.210534 5.156241 3.902916 1.650630 3.304846 3.593947 3.621110 4.359228 1.045197 0.000000 3.267361 3.762858 2.355627 5.463818 5.881172 4.264794 0.966710 1.539199 4.574993 3.882704 0.000000 4.456531 5.412535 4.391498 1.613946 2.398546 4.042641 4.488422 5.381294 1.015317 1.661862 4.528312 0.000000 4.520237 5.273728 4.997897 3.063078 0.976021 3.297430 5.944851 6.738872 3.482362 3.613184 6.362908 3.075356 0.000000 3.784842 4.518523 4.253832 3.204247 1.540681 2.382502 5.257825 5.990527 3.491931 3.332078 5.780644 3.189543 0.979558 0.000000 6.173206 7.068495 6.252660 1.581172 2.943820 4.908294 6.464384 7.176399 2.587497 3.006897 6.822003 2.943411 2.735916 3.073616 0.000000 6.951024 7.852119 7.060208 2.138777 3.331596 5.750915 7.272308 8.018588 3.111839 3.742023 7.555348 3.368049 3.206085 3.755576 0.965921 0.000000 2.747125 3.382255 3.081672 3.971754 3.129937 0.983571 4.101299 4.646806 3.987472 3.338786 4.838360 3.902378 2.802469 1.827827 4.182776 5.056855 0.000000 3.269010 3.696551 3.619938 4.735430 3.922074 1.559056 4.647292 5.039983 4.837935 4.145994 5.472765 4.828971 3.427357 2.467275 4.747004 5.631110 0.965273 0.000000 3.632728 4.474554 3.176596 2.927010 4.069646 2.963313 2.781618 3.323933 2.517722 1.474837 3.354975 2.988150 4.168850 3.553699 3.926313 4.807138 2.766016 3.385951 0.000000 3.155396 3.945173 2.496307 3.660524 4.516267 2.981602 1.807203 2.390073 3.040725 2.047441 2.403600 3.333273 4.735960 4.081117 4.798122 5.646130 3.099572 3.722828 0.980723 0.000000 3.166340 3.980299 2.940261 3.097234 3.605695 2.118391 3.098836 3.645469 2.889701 1.957859 3.797291 3.165167 3.552308 2.798897 3.795813 4.724426 1.797426 2.413244 0.983441 1.554899 0.000000 2.761061 3.311202 3.077879 5.124808 3.714880 3.740359 4.080856 4.965171 4.484898 4.398907 3.936620 3.648714 4.465377 4.277754 6.126483 6.605796 4.398494 5.229919 4.721514 4.347412 4.550486 0.000000 1.783700 2.352909 2.200726 5.111407 3.726140 2.920365 3.479800 4.312997 4.505737 4.205480 3.529971 3.799424 4.313506 3.919505 6.057394 6.655570 3.691138 4.456677 4.233790 3.811320 3.955649 0.983100 0.000000 3.224115 3.586146 3.734243 5.801385 3.985117 4.179221 4.930856 5.774766 5.255996 5.229095 4.815216 4.358461 4.702444 4.591452 6.653155 7.075904 4.851267 5.616771 5.558404 5.226099 5.282439 0.965328 1.549871 0.000000 4.247796 5.109425 4.460708 2.952585 1.893777 4.092815 5.034485 5.989984 2.592059 3.070579 5.007581 1.582969 2.852199 3.149153 3.836408 4.106162 4.155540 5.095276 4.117087 4.281594 4.031240 2.693053 3.105694 3.155780 0.000000 5.095487 5.920467 5.300122 3.461003 2.562582 5.043278 5.795220 6.758265 3.131928 3.794375 5.650048 2.166179 3.522237 3.979778 4.294435 4.362435 5.107622 6.038868 4.964021 5.115256 4.953996 3.142802 3.763389 3.472622 0.965642 0.000000 3.568295 4.368237 3.818747 3.691597 2.404810 3.786871 4.544613 5.504663 3.172423 3.399411 4.470518 2.203452 3.314776 3.399880 4.650916 5.018716 4.083065 5.018573 4.181381 4.133352 4.061172 1.701898 2.199798 2.220333 0.992431 1.571208 0.000000 5.600861 6.458107 5.818968 1.949037 2.117653 4.291210 6.297512 7.046801 2.794981 3.122972 6.692076 2.851750 1.769871 2.209229 0.989086 1.558764 3.583840 4.162184 3.936443 4.741768 3.594616 5.562273 5.466049 5.995117 3.390077 3.928151 4.143466 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4705,.3785,1.0866;3.255,.5311,1.6286;2.7374,-.2709,.3998;-2.2979,-.756,-1.0948;-1.6705,1.3579,.6835;1.0284,-.3486,1.8511;2.8995,-1.4109,-.9782;3.5388,-2.1302,-.8879;-1.4419,-.6014,-1.6244;-.7099,-1.1988,-1.1774;3.1136,-.9779,-1.8155;-1.1946,.3675,-1.4486;-2.0042,.8894,1.472;-1.257,.3154,1.7399;-3.4723,-.8546,-.0407;-4.28,-.4315,-.3596;.168,-.7948,2.0185;.2692,-1.2734,2.8506;.2455,-2.0506,-.4448;1.1701,-1.8636,-.713;.1846,-1.7274,.482;1.6599,2.4529,-.5453;1.984,1.773,.0864;1.7295,3.2932,-.0753;-.9294,1.858,-.986;-1.3109,2.5273,-1.5682;.0225,2.1048,-.8524;-3.0775,-.223,.6101; 0.8904929 0.5588554 0.5004289 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= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769885323157 -688.769885323 1 6.863571116425e+02 -2.849976427154e+03 8.568976593863e+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. PT1436.700S Tue Aug 1 12:44:27 2023 -19.17556 -19.15102 -19.13911 -19.13828 -19.13535 -19.13469 -19.13149 -19.12923 -19.11779 -1.08093 -1.04200 -1.03173 -1.02825 -1.02452 -1.02209 -1.01352 -1.00811 -1.00064 -0.57505 -0.56940 -0.55355 -0.55066 -0.54699 -0.54592 -0.54032 -0.53644 -0.53356 -0.52790 -0.45362 -0.44463 -0.42590 -0.41937 -0.41389 -0.40284 -0.39501 -0.39396 -0.37861 -0.34526 -0.34286 -0.33899 -0.33631 -0.33413 -0.33105 -0.32773 -0.31915 -0.00072 0.02951 0.04213 0.04651 0.06737 0.07962 0.08246 0.09838 0.10022 0.11095 0.12098 0.12689 0.13090 0.13560 0.13980 0.14385 0.15404 0.16197 0.16692 0.17087 0.17280 0.18278 0.19579 0.19922 0.20414 0.20733 0.21168 0.22292 0.22303 0.23059 0.24388 0.24904 0.25231 0.25464 0.25996 0.26304 0.27002 0.27481 0.28010 0.28448 0.29168 0.29514 0.30275 0.31148 0.31931 0.32962 0.33915 0.37287 0.38637 0.39251 0.42707 0.44200 0.45111 0.46777 0.48939 0.49235 0.51121 0.52062 0.52303 0.52633 0.53815 0.55397 0.55913 0.56666 0.57175 0.59341 0.60541 0.60932 0.61869 0.63534 0.65019 0.66229 0.66441 0.67689 0.92683 0.93818 0.95030 0.95168 0.95690 0.97810 0.98488 0.98845 0.99787 1.00468 1.01505 1.02618 1.03318 1.04412 1.06000 1.06344 1.07315 1.07700 1.08111 1.08880 1.09475 1.09842 1.10975 1.11795 1.12119 1.14865 1.16466 1.19795 1.20646 1.23593 1.23984 1.26007 1.26705 1.27470 1.29345 1.30970 1.31223 1.31689 1.32362 1.35244 1.35964 1.37901 1.38307 1.39507 1.41965 1.43646 1.44571 1.44667 1.47264 1.50999 1.52263 1.53401 1.55678 1.56650 1.58057 1.58357 1.60531 1.60877 1.61675 1.62082 1.63334 1.65577 1.67985 1.69378 1.71182 1.72362 1.74353 1.76084 1.78312 1.82611 1.84203 1.85422 1.88822 1.97027 2.01083 2.01715 2.03236 2.03713 2.05001 2.10113 2.15634 2.20555 2.24616 2.24734 2.27538 2.30023 2.30406 2.34091 2.34814 2.36274 2.39407 2.42129 2.44441 2.55044 2.56071 2.57061 2.58582 2.59393 2.61654 2.64593 2.68299 2.69131 2.70128 2.70744 2.72897 2.75018 2.77643 2.79177 2.80226 2.83113 2.87774 2.89400 3.07498 3.07768 3.08301 3.09753 3.10454 3.11248 3.12385 3.12663 3.12906 3.13792 3.14802 3.15151 3.16588 3.17238 3.18010 3.21385 3.27387 3.28712 3.29718 3.30382 3.30939 3.31504 3.31927 3.33349 3.33586 3.36575 3.49479 3.67359 3.67965 3.68523 3.69850 3.71842 3.72702 3.73930 3.74430 3.85296 3.88308 3.89933 3.90567 3.90798 3.92095 3.92617 3.93477 3.94477 3.95705 4.96443 4.98558 4.99343 5.00505 5.01007 5.02924 5.04827 5.06680 5.15491 5.35862 5.38498 5.39991 5.41035 5.42266 5.45571 5.46123 5.50911 5.60119 5.63571 5.65001 5.65525 5.66275 5.67386 5.69679 5.70406 5.74134 5.77011 49.84703 49.86542 49.88195 49.90133 49.90414 49.91124 49.92248 49.94934 49.96582 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 -0.719954 0.343729 0.418850 0.466050 0.355329 0.392409 -0.658778 0.340285 -0.634465 0.522348 0.327186 0.479276 -0.695808 0.370192 -0.723086 0.332875 -0.728498 0.351156 -0.777672 0.439596 0.379620 -0.744560 0.414759 0.325931 -0.789929 0.348142 0.471120 0.393895 1.00000 8.3389 1.6948 -1.1938 8.5928 -15.7315 -47.4044 -47.4488 -13.8656 11.4562 -5.5067 21.1301 -10.5429 -10.5872 -13.8656 11.4562 -5.5067 75.2039 57.7649 16.7887 39.8993 -20.7773 -32.6666 38.1909 -16.4608 -4.8611 34.5049 -817.1892 -637.5971 -468.9170 -183.6444 87.1278 -44.9134 -30.4830 28.4743 -66.2147 -313.6470 -275.9692 -196.7363 52.9294 36.9937 -27.4117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-006 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF144 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7698853 RMSD=4.205e-09 Dipole=-3.235955,0.3476087,-0.9146436 Quadrupole=16.6456207,-7.9596586,-8.6859621,8.7388567,-9.0739601,-3.7457301 PG=C01 [X(H19O9)] 0 -2.430632716 -1.1756015776 -0.4767779116 0 -3.1914705934 -1.7450309471 -0.6482414165 0 -2.7557212324 -0.4577579066 0.109446742 0 2.2024882658 1.1871328856 0.8405510563 0 1.7588807352 -0.7300625863 -1.1971570805 0 -1.0267003723 -1.8591720869 0.3918994321 0 -3.024207432 0.9819164447 1.1487438704 0 -3.7095969609 0.9193624431 1.8273931169 0 1.3484462203 1.685212193 0.5960419762 0 0.5863826744 1.256992042 1.169036604 0 -3.2250991687 1.7861269995 0.6513340721 0 1.1722617011 1.4453513834 -0.3746767051 0 2.0756076941 -1.4805127122 -0.659453777 0 1.2962637581 -1.7317343029 -0.12182595 0 3.3886690128 0.1701469481 1.0830811205 0 4.2168605888 0.482877483 0.6966860453 0 -0.1958680851 -1.97808389 0.904723704 0 -0.3127281068 -2.7821829332 1.4258003225 0 -0.4102523043 0.5536450085 1.9979910309 0 -1.3250620977 0.7871952534 1.7326709081 0 -0.3082512274 -0.3891478565 1.7374256423 0 -1.5125647173 0.3480459824 -2.5884383497 0 -1.8697787888 -0.2494706361 -1.8942792864 0 -1.5144127883 -0.1732114103 -3.4009313134 0 1.019951957 0.8874876675 -1.8482368619 0 1.4346393653 1.4376110589 -2.5248930191 0 0.0902723454 0.7158463741 -2.1501549643 0 3.0517979992 -0.5270332616 0.4676548285 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:-2.4306,-1.1756,-.4768;-3.1915,-1.745,-.6482;-2.7557,-.4578,.1094;2.2025,1.1871,.8406;1.7589,-.7301,-1.1972;-1.0267,-1.8592,.3919;-3.0242,.9819,1.1487;-3.7096,.9194,1.8274;1.3484,1.6852,.596;.5864,1.257,1.169;-3.2251,1.7861,.6513;1.1723,1.4454,-.3747;2.0756,-1.4805,-.6595;1.2963,-1.7317,-.1218;3.3887,.1701,1.0831;4.2169,.4829,.6967;-.1959,-1.9781,.9047;-.3127,-2.7822,1.4258;-.4103,.5536,1.998;-1.3251,.7872,1.7327;-.3083,-.3891,1.7374;-1.5126,.348,-2.5884;-1.8698,-.2495,-1.8943;-1.5144,-.1732,-3.4009;1.02,.8875,-1.8482;1.4346,1.4376,-2.5249;.0903,.7158,-2.1502;3.0518,-.527,.4677; 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/ CONF144 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 45 617.9662724678 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) -0.0261544314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965673 0.000000 0.982162 1.555969 0.000000 5.365042 6.317348 5.274848 0.000000 4.274281 5.083055 4.707759 2.832787 0.000000 1.786867 2.404402 2.243492 4.461941 3.399919 0.000000 2.765779 3.270073 1.795797 5.239794 5.595718 3.554523 0.000000 3.366575 3.673719 2.399516 5.999859 6.463185 4.120538 0.966559 0.000000 4.859695 5.824573 4.655458 1.018457 3.036045 4.271493 4.463206 5.261801 0.000000 4.210534 5.156241 3.902916 1.650630 3.304846 3.593947 3.621110 4.359228 1.045197 0.000000 3.267361 3.762858 2.355627 5.463818 5.881172 4.264794 0.966710 1.539199 4.574993 3.882704 0.000000 4.456531 5.412535 4.391498 1.613946 2.398546 4.042641 4.488422 5.381294 1.015317 1.661862 4.528312 0.000000 4.520237 5.273728 4.997897 3.063078 0.976021 3.297430 5.944851 6.738872 3.482362 3.613184 6.362908 3.075356 0.000000 3.784842 4.518523 4.253832 3.204247 1.540681 2.382502 5.257825 5.990527 3.491931 3.332078 5.780644 3.189543 0.979558 0.000000 6.173206 7.068495 6.252660 1.581172 2.943820 4.908294 6.464384 7.176399 2.587497 3.006897 6.822003 2.943411 2.735916 3.073616 0.000000 6.951024 7.852119 7.060208 2.138777 3.331596 5.750915 7.272308 8.018588 3.111839 3.742023 7.555348 3.368049 3.206085 3.755576 0.965921 0.000000 2.747125 3.382255 3.081672 3.971754 3.129937 0.983571 4.101299 4.646806 3.987472 3.338786 4.838360 3.902378 2.802469 1.827827 4.182776 5.056855 0.000000 3.269010 3.696551 3.619938 4.735430 3.922074 1.559056 4.647292 5.039983 4.837935 4.145994 5.472765 4.828971 3.427357 2.467275 4.747004 5.631110 0.965273 0.000000 3.632728 4.474554 3.176596 2.927010 4.069646 2.963313 2.781618 3.323933 2.517722 1.474837 3.354975 2.988150 4.168850 3.553699 3.926313 4.807138 2.766016 3.385951 0.000000 3.155396 3.945173 2.496307 3.660524 4.516267 2.981602 1.807203 2.390073 3.040725 2.047441 2.403600 3.333273 4.735960 4.081117 4.798122 5.646130 3.099572 3.722828 0.980723 0.000000 3.166340 3.980299 2.940261 3.097234 3.605695 2.118391 3.098836 3.645469 2.889701 1.957859 3.797291 3.165167 3.552308 2.798897 3.795813 4.724426 1.797426 2.413244 0.983441 1.554899 0.000000 2.761061 3.311202 3.077879 5.124808 3.714880 3.740359 4.080856 4.965171 4.484898 4.398907 3.936620 3.648714 4.465377 4.277754 6.126483 6.605796 4.398494 5.229919 4.721514 4.347412 4.550486 0.000000 1.783700 2.352909 2.200726 5.111407 3.726140 2.920365 3.479800 4.312997 4.505737 4.205480 3.529971 3.799424 4.313506 3.919505 6.057394 6.655570 3.691138 4.456677 4.233790 3.811320 3.955649 0.983100 0.000000 3.224115 3.586146 3.734243 5.801385 3.985117 4.179221 4.930856 5.774766 5.255996 5.229095 4.815216 4.358461 4.702444 4.591452 6.653155 7.075904 4.851267 5.616771 5.558404 5.226099 5.282439 0.965328 1.549871 0.000000 4.247796 5.109425 4.460708 2.952585 1.893777 4.092815 5.034485 5.989984 2.592059 3.070579 5.007581 1.582969 2.852199 3.149153 3.836408 4.106162 4.155540 5.095276 4.117087 4.281594 4.031240 2.693053 3.105694 3.155780 0.000000 5.095487 5.920467 5.300122 3.461003 2.562582 5.043278 5.795220 6.758265 3.131928 3.794375 5.650048 2.166179 3.522237 3.979778 4.294435 4.362435 5.107622 6.038868 4.964021 5.115256 4.953996 3.142802 3.763389 3.472622 0.965642 0.000000 3.568295 4.368237 3.818747 3.691597 2.404810 3.786871 4.544613 5.504663 3.172423 3.399411 4.470518 2.203452 3.314776 3.399880 4.650916 5.018716 4.083065 5.018573 4.181381 4.133352 4.061172 1.701898 2.199798 2.220333 0.992431 1.571208 0.000000 5.600861 6.458107 5.818968 1.949037 2.117653 4.291210 6.297512 7.046801 2.794981 3.122972 6.692076 2.851750 1.769871 2.209229 0.989086 1.558764 3.583840 4.162184 3.936443 4.741768 3.594616 5.562273 5.466049 5.995117 3.390077 3.928151 4.143466 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4705,.3785,1.0866;3.255,.5311,1.6286;2.7374,-.2709,.3998;-2.2979,-.756,-1.0948;-1.6705,1.3579,.6835;1.0284,-.3486,1.8511;2.8995,-1.4109,-.9782;3.5388,-2.1302,-.8879;-1.4419,-.6014,-1.6244;-.7099,-1.1988,-1.1774;3.1136,-.9779,-1.8155;-1.1946,.3675,-1.4486;-2.0042,.8894,1.472;-1.257,.3154,1.7399;-3.4723,-.8546,-.0407;-4.28,-.4315,-.3596;.168,-.7948,2.0185;.2692,-1.2734,2.8506;.2455,-2.0506,-.4448;1.1701,-1.8636,-.713;.1846,-1.7274,.482;1.6599,2.4529,-.5453;1.984,1.773,.0864;1.7295,3.2932,-.0753;-.9294,1.858,-.986;-1.3109,2.5273,-1.5682;.0225,2.1048,-.8524;-3.0775,-.223,.6101; 0.8904929 0.5588554 0.5004289 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= 1.01D-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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777305845707 -688.793998521832 -0.016692676125 -688.794060632721 -0.000062110889 -688.794072225797 -0.000011593076 -688.794078071132 -0.000005845335 -688.794078122255 -0.000000051123 -688.794078143177 -0.000000020922 -688.794078143260 -0.000000000083 -688.794078143343 -0.000000000084 -688.794078143 9 6.862978226295e+02 -2.850096467825e+03 8.570527962502e+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. PT1438.800S Tue Aug 1 12:47:28 2023 -19.17516 -19.15072 -19.13882 -19.13808 -19.13508 -19.13450 -19.13149 -19.12907 -19.11779 -1.07997 -1.04125 -1.03095 -1.02747 -1.02341 -1.02126 -1.01260 -1.00719 -0.99965 -0.57412 -0.56836 -0.55265 -0.54976 -0.54609 -0.54503 -0.53910 -0.53550 -0.53264 -0.52699 -0.45356 -0.44465 -0.42602 -0.41942 -0.41394 -0.40312 -0.39518 -0.39397 -0.37879 -0.34559 -0.34316 -0.33925 -0.33658 -0.33438 -0.33127 -0.32795 -0.31946 -0.00191 0.02812 0.04054 0.04454 0.06554 0.07822 0.08066 0.09677 0.09874 0.11014 0.12013 0.12546 0.12971 0.13382 0.13845 0.14244 0.15211 0.16038 0.16515 0.16887 0.17110 0.17993 0.19235 0.19692 0.20042 0.20519 0.20944 0.21853 0.21983 0.22793 0.23677 0.24558 0.24906 0.25135 0.25654 0.26040 0.26684 0.26952 0.27739 0.28196 0.28815 0.29167 0.29531 0.30861 0.31297 0.31894 0.33129 0.36372 0.37161 0.37547 0.40913 0.42545 0.43628 0.45284 0.46550 0.47258 0.48452 0.49317 0.49397 0.49940 0.50717 0.51781 0.52175 0.52704 0.53797 0.54363 0.55208 0.56033 0.56401 0.56867 0.58195 0.58873 0.60077 0.61350 0.61970 0.62436 0.63296 0.64790 0.65651 0.66428 0.69177 0.70182 0.71393 0.71832 0.72871 0.74080 0.76503 0.76680 0.77687 0.78385 0.79976 0.81122 0.81322 0.82144 0.82805 0.83257 0.84208 0.85266 0.86039 0.86530 0.87730 0.88012 0.89173 0.89572 0.91432 0.91904 0.92884 0.93362 0.93772 0.94910 0.95550 0.96869 0.97319 0.97671 0.98097 0.98982 0.99731 1.01362 1.02215 1.02446 1.02525 1.03312 1.03662 1.05145 1.05903 1.06872 1.07600 1.07902 1.08458 1.10284 1.11039 1.11355 1.11945 1.12942 1.13968 1.14668 1.15302 1.16757 1.17211 1.17903 1.18674 1.20206 1.20541 1.21501 1.23148 1.24031 1.25291 1.25849 1.27066 1.28080 1.28737 1.29534 1.31740 1.32704 1.33584 1.34528 1.35589 1.36556 1.37422 1.38428 1.39774 1.41906 1.42448 1.45205 1.45545 1.46660 1.47866 1.49575 1.50981 1.52845 1.53687 1.54229 1.54775 1.56544 1.56940 1.57186 1.58667 1.59694 1.60662 1.62682 1.63149 1.64737 1.65726 1.68005 1.69181 1.71145 1.74668 1.75858 1.77762 1.78291 1.82898 1.83956 1.87036 1.87729 1.92537 1.96336 1.98541 2.00774 2.03764 2.05656 2.08319 2.11668 2.16277 2.20679 2.22388 2.23881 2.24092 2.26770 2.27870 2.31364 2.36416 2.37973 2.69603 2.71544 2.71909 2.73316 2.74643 2.76995 2.77554 2.79374 2.79640 2.81975 2.83607 2.85158 2.86488 2.88922 2.91745 2.92321 2.93933 2.97307 3.01247 3.11301 3.11847 3.13760 3.14208 3.16480 3.18121 3.19006 3.20554 3.22676 3.22801 3.23958 3.24951 3.27366 3.28374 3.29781 3.31360 3.31554 3.32811 3.33664 3.35152 3.37482 3.38582 3.39484 3.40235 3.40599 3.42043 3.43160 3.43478 3.44693 3.46135 3.47111 3.47888 3.48386 3.49405 3.50422 3.51097 3.52610 3.54780 3.55809 3.56407 3.57475 3.58694 3.59605 3.62989 3.64381 3.70784 3.79709 3.81335 3.82653 3.86064 3.87364 3.92587 3.95900 3.97384 3.98021 4.00305 4.01634 4.02318 4.02773 4.04553 4.06154 4.07969 4.09093 4.11494 4.14571 4.16043 4.16595 4.18513 4.19183 4.20977 4.24063 4.24143 4.26246 4.26988 4.32116 4.33618 4.34983 4.35680 4.37199 4.37923 4.39391 4.41362 4.42981 4.56270 4.62368 4.62792 4.64316 4.64768 4.65423 4.67008 4.73618 4.75318 4.76293 4.81481 4.84080 4.84705 4.86285 4.86758 4.87310 4.87520 4.90182 4.93331 5.02914 5.06189 5.06439 5.06886 5.12065 5.12520 5.15198 5.15373 5.16810 5.18089 5.19213 5.21152 5.22034 5.22415 5.24465 5.26146 5.26983 5.27583 5.28524 5.29129 5.29603 5.31041 5.31454 5.33088 5.34801 5.35755 5.37541 5.39612 5.40522 5.41517 5.41931 5.42498 5.42725 5.43242 5.43840 5.45477 5.46893 5.47732 5.47894 5.51126 5.53420 5.53917 5.55462 5.55849 5.56492 5.57192 5.57606 5.57981 5.58724 5.59226 5.59987 5.60797 5.61096 5.61590 5.63835 5.67941 5.70495 5.71400 5.71606 5.73595 5.74291 5.75927 5.77413 5.79296 5.81872 5.85288 5.87089 5.90177 5.92211 5.95508 5.97003 6.72332 6.78676 6.93155 6.93858 6.95561 6.96201 6.97542 6.98038 6.98867 7.00218 7.00920 7.01009 7.01689 7.02474 7.06213 7.08210 7.10171 7.11727 7.16580 14.36293 14.37099 14.37749 14.38106 14.38760 14.38979 14.39266 14.39546 14.40421 14.40475 14.41228 14.41547 14.42179 14.42754 14.43473 14.43833 14.44092 14.45159 14.46121 14.46976 14.47052 14.47418 14.48287 14.49712 14.50348 14.51047 14.52506 14.65044 14.66158 14.66989 14.67247 14.67877 14.68418 14.68571 14.70699 14.84150 14.90771 15.03990 15.04430 15.05295 15.05595 15.05824 15.05934 15.06540 15.08625 49.98138 49.98861 50.00428 50.01422 50.03711 50.05033 50.05197 50.06438 50.09325 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 -0.755954 0.299407 0.479722 0.547792 0.397500 0.455420 -0.602333 0.294140 -0.818198 0.676824 0.291592 0.580177 -0.816963 0.420330 -0.797535 0.294368 -0.747911 0.303875 -0.927592 0.484759 0.444684 -0.809851 0.491694 0.304581 -0.804637 0.301742 0.526861 0.485505 1.00000 8.0417 1.5231 -1.2764 8.2836 -15.8388 -46.8049 -46.9003 -13.3718 11.0752 -5.3787 20.6759 -10.2903 -10.3856 -13.3718 11.0752 -5.3787 72.1317 55.6821 16.1939 38.3560 -21.1599 -32.1171 36.9044 -16.0420 -5.3819 33.5339 -823.2014 -633.3132 -465.2581 -178.8641 85.5817 -43.4412 -30.1391 27.3612 -65.0915 -310.4341 -273.7035 -195.1839 52.7258 35.6147 -26.3993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-006 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF144 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7940781 RMSD=4.164e-09 Dipole=-3.1246371,0.3869763,-0.8414682 Quadrupole=16.2719768,-7.8113523,-8.4606245,8.4596479,-8.7302235,-3.6582057 PG=C01 [X(H19O9)] 0 -2.430632716 -1.1756015776 -0.4767779116 0 -3.1914705934 -1.7450309471 -0.6482414165 0 -2.7557212324 -0.4577579066 0.109446742 0 2.2024882658 1.1871328856 0.8405510563 0 1.7588807352 -0.7300625863 -1.1971570805 0 -1.0267003723 -1.8591720869 0.3918994321 0 -3.024207432 0.9819164447 1.1487438704 0 -3.7095969609 0.9193624431 1.8273931169 0 1.3484462203 1.685212193 0.5960419762 0 0.5863826744 1.256992042 1.169036604 0 -3.2250991687 1.7861269995 0.6513340721 0 1.1722617011 1.4453513834 -0.3746767051 0 2.0756076941 -1.4805127122 -0.659453777 0 1.2962637581 -1.7317343029 -0.12182595 0 3.3886690128 0.1701469481 1.0830811205 0 4.2168605888 0.482877483 0.6966860453 0 -0.1958680851 -1.97808389 0.904723704 0 -0.3127281068 -2.7821829332 1.4258003225 0 -0.4102523043 0.5536450085 1.9979910309 0 -1.3250620977 0.7871952534 1.7326709081 0 -0.3082512274 -0.3891478565 1.7374256423 0 -1.5125647173 0.3480459824 -2.5884383497 0 -1.8697787888 -0.2494706361 -1.8942792864 0 -1.5144127883 -0.1732114103 -3.4009313134 0 1.019951957 0.8874876675 -1.8482368619 0 1.4346393653 1.4376110589 -2.5248930191 0 0.0902723454 0.7158463741 -2.1501549643 0 3.0517979992 -0.5270332616 0.4676548285