Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF154 gas 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 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:-2.5568,-.0374,1.7332;-3.0467,.6623,2.1708;-1.7508,-.1699,2.2469;1.1503,.6815,1.699;1.7717,-1.8674,-.8011;-.4097,-2.7274,-.2489;-3.4585,-.3137,-2.7189;-4.3978,-.4029,-2.5407;1.5671,1.4617,1.2309;2.3893,1.1342,.6495;-3.3856,.017,-3.6168;.8532,1.8899,.6179;2.7232,-1.7281,-.954;2.922,-2.0503,-1.8353;.3612,-.6542,2.2053;.7478,-1.1507,2.9319;.0454,-1.8824,-.1946;-.5814,-1.1971,-.548;3.3987,.6667,-.1987;4.2985,.7023,.1356;3.2237,-.256,-.5345;-1.6294,.0963,-.7637;-2.2923,-.0142,-1.4798;-2.116,.0863,.0957;-.2399,2.339,-.2648;-.0387,2.9288,-.9945;-.781,1.5886,-.604;.2935,-1.2591,1.4325; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228826/Gau-13439.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228826/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF154 gas 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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9597 0.9649 1.7003 1.0007 1.6319 0.9737 1.8299 0.9613 0.9601 0.9596 1.7277 1.0589 1.0338 1.3988 1.4751 0.9591 1.6104 0.9612 0.9838 0.9937 1.7599 1.6787 0.9606 0.9974 0.982 0.9876 1.724 0.9596 0.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 22 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 28 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 25 17 106.4899 121.2263 107.828 106.2576 122.9104 124.0586 109.8265 108.2197 109.7993 107.3806 113.1785 118.8148 117.5725 107.0259 107.6921 115.7948 118.1343 99.8177 106.7095 115.4876 99.9874 116.9091 112.753 108.4053 115.3624 100.8314 110.3538 107.5115 119.8101 99.8268 119.1283 112.4035 108.7467 164.0033 162.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 13 9 9 17 13 7 1 9 13 9 9 17 13 7 1 4 5 10 12 18 21 23 24 4 5 10 12 18 21 23 24 15 17 19 25 22 19 22 22 15 17 19 25 22 19 22 22 5 9 6 1 3 1 6 4 5 9 6 1 3 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.6852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2174 176.4307 174.4835 166.817 171.1269 176.6219 166.3606 187.0981 185.0622 176.8328 184.361 175.5881 178.9667 181.2586 174.0397 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 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 4 16 5 5 5 6 6 6 28 28 28 5 6 18 18 23 24 12 26 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 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 28 28 22 22 22 22 22 22 22 22 22 28 28 28 27 27 27 27 27 18 23 27 18 23 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 17 17 23 24 27 23 24 27 23 24 27 15 15 15 25 25 25 22 22 163.7387 -75.7857 52.7125 43.4167 163.8922 -67.6095 112.8915 2.5526 -111.2055 -98.4709 151.1902 37.4321 74.5981 -46.0021 -168.86 70.5398 -96.6876 30.4841 145.9566 -86.8717 -163.0311 -35.1333 -45.1839 82.7139 54.3289 -77.8789 177.6778 -171.7016 56.0906 -48.3527 18.1849 147.8959 144.6277 -85.6614 -43.6084 -170.8949 100.7088 -144.6463 -41.9343 -39.1296 75.5153 178.2273 -156.9682 -42.3233 60.3888 95.3758 -139.7538 -25.7143 -58.5982 163.7478 46.9279 34.5769 168.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 600.2292334256 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= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 61 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00021 0.00104 0.00109 0.00202 0.00235 0.00264 0.00352 0.00465 0.00507 0.00524 0.00732 0.00955 0.01047 0.01103 0.01186 0.01394 0.01553 0.01836 0.01953 0.02093 0.02182 0.02324 0.02639 0.02722 0.02843 0.03418 0.03486 0.03684 0.03770 0.04196 0.04953 0.05167 0.05564 0.05976 0.06233 0.06668 0.06961 0.07178 0.07419 0.07893 0.08314 0.08519 0.09019 0.09348 0.09621 0.10244 0.11016 0.11658 0.11835 0.12438 0.12910 0.14308 0.15668 0.15867 0.16089 0.17088 0.17471 0.35926 0.37461 0.39419 0.44235 0.46485 0.48309 0.49220 0.49325 0.50992 0.51147 0.52482 0.54170 0.55218 0.55392 0.55437 0.55502 0.55702 0.57135 0.58833 0.62841 -2.20453008e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.81728 1.83337 3.32591 1.88405 3.16261 1.84301 3.52108 1.82233 1.81999 1.82017 3.32818 1.97701 1.95292 2.72074 2.80607 1.81813 3.17101 1.82239 1.86475 1.87548 3.35289 3.25150 1.81787 1.87108 1.85422 1.85675 3.28876 1.81891 1.86463 1.88674 2.37847 1.98958 1.85675 2.22616 2.19318 1.90576 1.90057 1.91957 1.87872 2.06324 2.15334 2.06976 1.87360 1.88002 1.97134 2.03900 1.76151 1.86087 2.04657 1.78298 2.17906 1.97710 1.91556 2.06074 1.81483 1.83676 1.89431 2.05124 1.77053 2.11233 2.00110 1.89712 2.88257 2.80653 3.00169 2.95065 3.03679 3.11781 2.91076 2.90303 3.13057 2.72555 3.23989 3.26822 3.08960 3.25017 3.03188 3.14999 3.09228 3.08039 -2.39834 -0.16359 2.04322 0.48965 2.72440 -1.35197 1.42026 -0.65034 -2.65647 -1.85284 2.35975 0.35361 1.16090 -0.95596 -3.08216 1.08416 -1.62293 0.78772 2.61446 -1.25808 2.08647 -0.25411 -2.14623 1.79637 0.88134 -1.35300 3.05524 -2.82248 1.22636 -0.64858 0.03990 2.52956 2.44144 -1.35209 -0.74160 -2.98893 1.72999 -2.45334 -0.63310 -0.61981 1.48005 -2.98289 -2.73664 -0.63678 1.18347 1.58986 -2.54470 -0.51816 -0.66499 -2.99999 1.22169 -0.05104 -2.47609 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 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 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0.00002 0.00000 0.00005 -0.00005 -0.00000 0.00001 0.00000 0.00004 -0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00003 -0.00010 -0.00002 0.00004 0.00005 0.00004 0.00001 0.00001 0.00006 0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00007 -0.00009 -0.00053 -0.00054 -0.00043 0.00008 0.00006 0.00018 -0.00070 -0.00070 -0.00076 -0.00063 -0.00063 -0.00069 -0.00006 -0.00004 -0.00002 -0.00001 0.00013 0.00010 0.00011 0.00008 0.00001 -0.00006 0.00003 -0.00004 0.00009 0.00009 0.00008 0.00012 0.00012 0.00011 -0.00011 -0.00013 -0.00008 -0.00010 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00005 -0.00003 -0.00006 -0.00034 -0.00030 -0.00033 0.00037 0.00028 0.00000 0.00000 0.00007 -0.00001 0.00006 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00011 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00000 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-0.00004 -0.00004 -0.00007 -0.00010 -0.00018 -0.00019 -0.00022 0.00032 0.00028 1.81728 1.83337 3.32601 1.88404 3.16267 1.84302 3.52090 1.82234 1.81999 1.82017 3.32837 1.97703 1.95291 2.72068 2.80610 1.81813 3.17102 1.82239 1.86476 1.87550 3.35284 3.25133 1.81788 1.87108 1.85421 1.85674 3.28870 1.81891 1.86464 1.88671 2.37855 1.98961 1.85675 2.22616 2.19315 1.90576 1.90056 1.91960 1.87873 2.06321 2.15328 2.06985 1.87359 1.88002 1.97133 2.03907 1.76149 1.86086 2.04655 1.78297 2.17907 1.97708 1.91555 2.06077 1.81480 1.83668 1.89428 2.05129 1.77058 2.11233 2.00112 1.89714 2.88265 2.80658 3.00163 2.95072 3.03679 3.11778 2.91082 2.90303 3.13059 2.72549 3.23995 3.26822 3.08959 3.25014 3.03191 3.15000 3.09233 3.08033 -2.39858 -0.16385 2.04307 0.48982 2.72455 -1.35172 1.41950 -0.65105 -2.65725 -1.85383 2.35881 0.35261 1.16089 -0.95600 -3.08216 1.08413 -1.62291 0.78773 2.61447 -1.25807 2.08637 -0.25426 -2.14632 1.79624 0.88143 -1.35294 3.05530 -2.82252 1.22630 -0.64865 0.03998 2.52964 2.44139 -1.35214 -0.74154 -2.98896 1.72995 -2.45341 -0.63314 -0.61985 1.47997 -2.98294 -2.73667 -0.63685 1.18343 1.58983 -2.54477 -0.51825 -0.66517 -3.00018 1.22147 -0.05071 -2.47581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001035 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.809142e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9617 0.9702 1.76 0.997 1.6736 0.9753 1.8633 0.9643 0.9631 0.9632 1.7612 1.0462 1.0334 1.4398 1.4849 0.9621 1.678 0.9644 0.9868 0.9925 1.7743 1.7206 0.962 0.9901 0.9812 0.9825 1.7403 0.9625 0.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 22 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 28 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 25 17 108.1023 136.2765 113.9944 106.3837 127.5493 125.6598 109.1922 108.8949 109.9832 107.6428 118.2149 123.3771 118.5888 107.3493 107.7175 112.9492 116.8263 100.9271 106.6197 117.2597 102.1572 124.8507 113.2794 109.7535 118.0718 103.9821 105.2387 108.5358 117.5273 101.4438 121.0274 114.6544 108.6972 165.1591 160.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 13 9 9 17 13 7 1 9 13 9 9 17 13 7 4 5 10 12 18 21 23 24 4 5 10 12 18 21 23 15 17 19 25 22 19 22 22 15 17 19 25 22 19 22 5 9 6 1 3 1 6 4 5 9 6 1 3 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.0598 173.9952 178.6372 166.7743 166.3316 179.3683 156.1628 185.6321 187.2552 177.021 186.2208 173.7137 180.4814 177.1748 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 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 4 16 5 5 5 6 6 6 28 28 28 5 6 18 18 23 24 12 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 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 28 28 22 22 22 22 22 22 22 22 22 28 28 28 27 27 27 27 18 23 27 18 23 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 17 17 23 24 27 23 24 27 23 24 27 15 15 15 25 25 25 22 -137.4149 -9.373 117.0679 28.0548 156.0968 -77.4624 81.375 -37.2615 -152.2047 -106.1601 135.2035 20.2603 66.5147 -54.7726 -176.5947 62.1179 -92.9872 45.1328 149.7974 -72.0827 119.5461 -14.5592 -122.9701 102.9246 50.497 -77.5213 175.0523 -161.7163 70.2654 -37.161 2.2861 144.933 139.8842 -77.4688 -42.4903 -171.2531 99.1209 -140.566 -36.2738 -35.5126 84.8005 -170.9072 -156.7977 -36.4846 67.8077 91.0925 -145.8006 -29.6883 -38.1009 -171.8869 69.9975 -2.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0239864734 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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4.845675 0.000000 5.168690 5.555472 5.896240 7.254303 6.547196 5.230539 0.963098 0.000000 4.076633 4.840276 3.586301 0.996994 3.867778 4.893937 6.714052 7.489207 0.000000 4.941581 5.757003 4.414335 1.665621 3.434875 4.944187 7.122195 7.934764 1.046191 0.000000 5.610590 6.139818 6.289082 7.093572 6.300168 5.551492 0.963191 1.542275 7.127060 7.477780 0.000000 3.788070 4.590382 3.538750 1.652060 3.931792 4.824474 5.896636 6.709204 1.033439 1.703374 6.245137 0.000000 6.081240 7.012825 5.625051 3.911361 0.975279 3.356822 6.658147 7.379682 3.991371 3.321335 7.001134 4.160133 0.000000 6.800999 7.743067 6.421261 4.817477 1.563845 3.741833 6.754178 7.469803 4.831528 4.134933 7.008075 4.891575 0.962113 0.000000 2.857592 3.549655 1.988103 1.673579 3.582567 3.348038 6.395248 6.918290 2.661556 3.141699 7.101226 3.085601 4.138748 5.038802 0.000000 3.558152 4.101674 2.614177 2.296842 4.028587 3.784929 7.262078 7.737838 3.269885 3.625573 7.995895 3.877118 4.495966 5.413200 0.964368 0.000000 3.790050 4.666967 3.490762 3.392997 1.863273 0.964338 4.766522 5.296573 3.957048 4.014251 5.418283 3.874021 2.821838 3.360069 2.725565 3.313741 0.000000 3.290109 4.190743 3.231658 3.464373 2.475042 1.569205 3.849478 4.428770 3.924071 4.141075 4.508146 3.594579 3.400679 3.867729 2.999655 3.769315 0.992462 0.000000 6.155214 7.019190 5.614568 2.942199 3.163586 5.217357 7.742720 8.580523 2.481811 1.439756 8.021329 2.962168 2.650442 3.321816 4.103767 4.448475 4.369556 4.671888 0.000000 6.946414 7.776990 6.336802 3.594250 3.851177 5.951544 8.698968 9.531850 3.160896 2.140374 8.975270 3.777726 3.202353 3.805951 4.704969 4.888538 5.153790 5.545904 0.961978 0.000000 6.140583 7.046887 5.616607 3.215707 2.305297 4.534534 7.357945 8.167614 2.978877 2.044517 7.652432 3.338390 1.678026 2.349001 4.046892 4.396489 3.764204 4.171303 0.990132 1.596744 0.000000 2.687107 3.516966 3.098437 3.836679 3.930358 3.191634 2.741844 3.422819 4.095138 4.590259 3.387738 3.410589 4.735055 5.166383 3.729620 4.646023 2.692780 1.720620 5.408176 6.349198 5.140444 0.000000 3.336704 4.031826 3.897939 4.811606 4.547235 3.640993 1.761199 2.469183 5.022606 5.482736 2.451006 4.270666 5.359066 5.653606 4.670581 5.564935 3.333095 2.347817 6.219623 7.172023 5.899298 0.981210 0.000000 1.759997 2.543363 2.329708 3.731496 4.485218 3.473963 3.214655 3.718042 4.127802 4.793993 3.962222 3.534518 5.312371 5.853114 3.423354 4.307680 3.026310 2.177818 5.790383 6.696798 5.611596 0.982547 1.594092 0.000000 3.816306 4.613939 3.933011 2.962070 4.319733 4.957412 4.767215 5.633465 2.514681 3.010375 4.986030 1.484907 4.667783 5.202064 4.028796 4.941436 4.076559 3.472653 3.980066 4.874603 4.171866 2.705972 3.341256 3.028463 0.000000 4.145496 4.813653 4.396521 3.666338 5.276241 5.822612 4.963065 5.811794 3.151033 3.726015 5.087679 2.145886 5.605341 6.109498 4.768766 5.672093 4.971895 4.297244 4.733818 5.577317 5.025077 3.245794 3.727476 3.458061 0.962527 0.000000 3.277499 4.112316 3.530895 3.194877 4.083595 4.303368 3.853996 4.697439 3.035865 3.550950 4.169201 2.097847 4.612900 5.105723 3.859752 4.817815 3.509639 2.750170 4.471321 5.410428 4.468444 1.740337 2.360082 2.161645 0.986722 1.583980 0.000000 3.065221 3.859169 2.371440 2.181633 2.805921 2.375995 5.853486 6.368475 3.053350 3.340533 6.564054 3.314464 3.498043 4.331811 0.986783 1.575737 1.774274 2.207872 4.066583 4.738437 3.778839 3.301836 4.187398 3.176098 4.037693 4.873350 3.710203 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7339,-2.3649,-.6274;-2.2316,-3.1701,-.797;-.8502,-2.4697,-1.0137;1.5282,-1.4978,.1465;1.4026,1.8771,-1.1627;-.4489,1.1721,-2.533;-4.237,1.6192,.4554;-5.0446,1.5645,-.0665;1.7999,-1.2532,1.0741;2.5349,-.5099,1.0324;-4.4306,2.2052,1.1949;.972,-.9031,1.584;2.2645,2.2115,-.8523;2.211,3.1717,-.822;.9252,-1.6652,-1.4056;1.4964,-2.0436,-2.0843;-.0589,.8584,-1.7088;-.8043,.7613,-1.0609;3.4264,.6146,.9154;4.3859,.5542,.8821;3.1116,1.2982,.2721;-1.9095,.2058,.1352;-2.7562,.6901,.242;-2.1097,-.7169,-.1368;-.2311,-.2878,2.1995;-.6321,-.6646,2.9893;-.9469,-.0557,1.5613;.6479,-.7691,-1.7118; 0.8494021 0.4641104 0.4234008 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -8.07519549e-01 6.92959903e-01 -5.23583014e-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 0.000343242 -0.000756327 -0.002900387 -0.002726826 0.002098177 0.002146260 0.004142945 -0.001027204 0.002814112 0.000590818 0.001108613 -0.000170969 -0.003357942 -0.001289378 0.000297530 -0.001374342 -0.002940108 -0.000629974 0.002307633 -0.000148728 0.002160398 -0.003483179 -0.000815484 0.000496126 -0.000715587 0.000770396 0.000655436 -0.001716699 0.000645467 0.001030337 0.000201926 0.000951536 -0.003872445 0.001538420 -0.000934351 0.001522456 0.001087706 0.001413769 0.001443866 0.001058849 -0.002096457 -0.003112150 -0.002825802 0.002394284 -0.000288111 0.000773183 -0.001684765 0.002769356 0.003039020 0.001571350 0.001311345 -0.001204398 -0.000043621 -0.001018278 0.000388689 0.000192657 -0.000264162 0.003123195 0.000549401 0.000041818 0.000716621 0.000045583 -0.000146841 0.001039587 0.000789094 0.000394232 -0.000370298 -0.000205840 -0.000595329 -0.001142531 -0.000193600 -0.000173286 0.000073140 0.000135063 0.001244284 -0.000236688 0.002670329 -0.002188708 -0.001406035 -0.000915745 -0.001640943 0.000135353 -0.002284112 -0.001325972 0.004142945 0.001653731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659242750223 -688.659243134070 -0.000000383847 -688.659243136784 -0.000000002714 -688.659243137735 -0.000000000951 -688.659243137875 -0.000000000140 -688.659243138 5 6.864511897674e+02 -2.809291423573e+03 8.376072149611e+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) PT41247.200S Tue Aug 1 13:24:11 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 -0.586498 0.295244 0.316768 0.427881 0.385935 0.311191 -0.612468 0.301689 -0.620561 0.494485 0.305408 0.474228 -0.667425 0.306482 -0.692476 0.321749 -0.696663 0.385716 -0.693786 0.313069 0.451094 -0.865613 0.520255 0.409255 -0.658262 0.311193 0.385300 0.376810 1.00000 -19.30712 -19.28773 -19.27736 -19.26966 -19.26662 -19.26243 -19.25850 -19.25696 -19.25170 -1.21429 -1.17783 -1.16568 -1.16014 -1.15723 -1.15160 -1.14751 -1.13695 -1.13439 -0.71767 -0.71506 -0.70386 -0.68903 -0.68287 -0.68222 -0.67996 -0.67813 -0.66836 -0.66763 -0.58469 -0.57500 -0.55960 -0.54792 -0.53989 -0.52557 -0.52263 -0.51089 -0.50492 -0.48536 -0.47556 -0.46925 -0.46436 -0.46022 -0.45727 -0.44932 -0.44733 -0.13238 -0.10303 -0.09088 -0.08399 -0.07751 -0.06687 -0.05070 -0.02360 -0.01936 -0.01823 -0.00737 -0.00409 0.00300 0.00739 0.00858 0.01548 0.01989 0.02801 0.03237 0.05200 0.05442 0.06261 0.06538 0.06717 0.07199 0.07963 0.08425 0.09224 0.09499 0.09813 0.10805 0.11816 0.12212 0.12879 0.13461 0.13955 0.14357 0.14588 0.15163 0.15284 0.16596 0.17190 0.17819 0.18777 0.19137 0.19408 0.20905 0.22492 0.23674 0.25129 0.26965 0.28490 0.32105 0.32247 0.35421 0.37020 0.37272 0.38907 0.39707 0.40002 0.40138 0.41736 0.42123 0.43235 0.44033 0.45145 0.45928 0.47392 0.48571 0.49195 0.49984 0.52036 0.54188 0.55657 0.77398 0.78901 0.80080 0.81146 0.82111 0.84015 0.84941 0.85561 0.85949 0.87078 0.88226 0.88804 0.89803 0.90422 0.91675 0.92127 0.92336 0.92635 0.93464 0.94144 0.94548 0.95231 0.97124 0.98053 1.00891 1.01524 1.03539 1.08727 1.10174 1.10235 1.12308 1.13369 1.13708 1.15391 1.16250 1.17251 1.18638 1.19780 1.20409 1.22104 1.22385 1.23421 1.25637 1.26992 1.28903 1.30038 1.31486 1.32319 1.33439 1.34163 1.37406 1.38017 1.39342 1.39710 1.42064 1.44552 1.45306 1.45855 1.48405 1.49260 1.50499 1.51693 1.52392 1.52962 1.56749 1.60050 1.62320 1.65830 1.67494 1.68177 1.75107 1.77141 1.78289 1.84844 1.88037 1.89284 1.89995 1.90953 1.91082 1.91695 1.94804 2.01725 2.07191 2.10404 2.12225 2.14738 2.15989 2.18793 2.19191 2.21998 2.22710 2.23735 2.24904 2.27357 2.33614 2.34305 2.35700 2.38170 2.40393 2.43142 2.43832 2.50015 2.53139 2.54952 2.58516 2.58582 2.62514 2.63798 2.65483 2.66365 2.67684 2.70592 2.93594 2.94083 2.95092 2.95648 2.96858 2.97968 2.99233 3.00166 3.00351 3.01484 3.02220 3.02924 3.04309 3.04910 3.06475 3.09824 3.11990 3.15033 3.15661 3.15997 3.17598 3.18598 3.18766 3.20148 3.21977 3.22956 3.50619 3.55678 3.55856 3.57168 3.58676 3.59120 3.60675 3.61739 3.62033 3.69403 3.70610 3.73410 3.76076 3.76644 3.77092 3.77966 3.78781 3.79552 3.82904 4.79711 4.81255 4.82553 4.84081 4.84335 4.88263 4.90867 4.94001 4.95120 5.17838 5.23716 5.24505 5.25327 5.26547 5.31198 5.32973 5.34036 5.48606 5.49402 5.51264 5.53278 5.53966 5.55115 5.56196 5.58607 5.61718 5.72286 49.72156 49.72670 49.74686 49.75200 49.76593 49.78026 49.78780 49.79148 49.83493 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 -0.668712 0.346284 0.339885 0.434028 0.382452 0.308286 -0.624590 0.307363 -0.609963 0.510413 0.305504 0.465311 -0.674336 0.307137 -0.695406 0.327686 -0.693091 0.389890 -0.696500 0.320646 0.436935 -0.878265 0.537663 0.406175 -0.668857 0.310605 0.403761 0.369694 1.00000 -1.11723151e+00 1.50801398e-01 -7.84943091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8397 0.3833 -1.9951 3.4916 -4.3727 -33.0324 -40.3280 -5.8924 -4.3760 2.9156 21.5384 -7.1214 -14.4169 -5.8924 -4.3760 2.9156 -88.2332 6.9168 -3.1590 -24.2927 58.9342 19.4868 -18.2503 -9.9473 -24.4155 -6.4342 -541.0013 -521.4523 -413.7086 -260.4250 21.8252 87.8540 54.9465 -53.6489 -24.6297 -220.9797 -368.3888 -179.7206 86.0587 -44.5935 -48.2873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6592431 9.262E-9 2.882E-6 11.594134,-11.4594621,-0.1346719,-1.3310142,9.9746657,0.0447951 C01 [X(H19O9)] -1.1171936 -0.7844326 -0.1537102 0.000001151 0.000001304 0.000006604 0.000001006 0.000000190 -0.000000927 -0.000002378 0.000001537 -0.000002686 0.000000386 0.000002807 -0.000001298 -0.000005929 0.000000150 0.000005737 -0.000000858 -0.000000615 -0.000000325 -0.000001200 -0.000001436 -0.000003358 -0.000001049 -0.000000530 0.000000160 -0.000002984 0.000003171 0.000002224 0.000003235 -0.000003059 -0.000001992 -0.000000853 0.000001483 -0.000000421 0.000002150 -0.000000362 -0.000000999 0.000000364 -0.000003666 -0.000000890 0.000001701 0.000000723 0.000000184 0.000005613 -0.000001730 0.000001295 -0.000002212 -0.000000447 0.000000358 0.000007515 -0.000000864 0.000000231 -0.000007908 0.000004565 0.000000665 -0.000001554 0.000001639 0.000001041 0.000000445 -0.000000576 -0.000000674 -0.000000400 -0.000001511 -0.000000880 0.000006525 0.000001451 -0.000004945 0.000001217 0.000002019 0.000006714 -0.000000063 -0.000003060 -0.000003358 0.000004703 -0.000001917 0.000001751 -0.000000763 0.000003554 -0.000000323 -0.000005717 -0.000006376 -0.000001341 -0.000002143 0.000001559 -0.000002550 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:-2.3142,.3258,1.8182;-3.0174,.4787,2.4561;-1.5331,.0113,2.3002;1.1241,.7118,1.6708;1.734,-1.7967,-.8699;-.3707,-2.793,-.2526;-3.5784,-.2142,-2.8101;-4.4233,-.6761,-2.793;1.546,1.474,1.186;2.439,1.1505,.7473;-3.5354,.2422,-3.6572;.8948,1.8082,.4565;2.6807,-1.6376,-1.0414;2.8797,-1.9796,-1.9184;.3378,-.6571,2.2264;.7174,-1.1367,2.9721;.0103,-1.9108,-.1714;-.6623,-1.2768,-.5329;3.5724,.6109,.0422;4.4749,.6051,.375;3.378,-.2467,-.4129;-1.7405,.0389,-.7912;-2.4177,-.0505,-1.4956;-2.199,.1431,.0715;-.0374,2.1371,-.6516;-.4361,3.0103,-.7218;-.7326,1.4574,-.82;.2699,-1.2855,1.4686; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF154 gas 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:-2.3142,.3258,1.8182;-3.0174,.4787,2.4561;-1.5331,.0113,2.3002;1.1241,.7118,1.6708;1.734,-1.7967,-.8699;-.3707,-2.793,-.2526;-3.5784,-.2142,-2.8101;-4.4233,-.6761,-2.793;1.546,1.474,1.186;2.439,1.1505,.7473;-3.5354,.2422,-3.6572;.8948,1.8082,.4565;2.6807,-1.6376,-1.0414;2.8797,-1.9796,-1.9184;.3378,-.6571,2.2264;.7174,-1.1367,2.9721;.0103,-1.9108,-.1714;-.6623,-1.2768,-.5329;3.5724,.6109,.0422;4.4749,.6051,.375;3.378,-.2467,-.4129;-1.7405,.0389,-.7912;-2.4177,-.0505,-1.4956;-2.199,.1431,.0715;-.0374,2.1371,-.6516;-.4361,3.0103,-.7218;-.7326,1.4574,-.82;.2699,-1.2854,1.4686; Optimization basicity/ CONF154 gas 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/gas/CONF154/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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9617 0.9702 1.76 0.997 1.6736 0.9753 1.8633 0.9643 0.9631 0.9632 1.7612 1.0462 1.0334 1.4398 1.4849 0.9621 1.678 0.9644 0.9868 0.9925 1.7743 1.7206 0.962 0.9901 0.9812 0.9825 1.7403 0.9625 0.9867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 22 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 28 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 25 17 108.1023 136.2765 113.9944 106.3837 127.5493 125.6598 109.1922 108.8949 109.9832 107.6428 118.2149 123.3771 118.5888 107.3493 107.7175 112.9492 116.8263 100.9271 106.6197 117.2597 102.1572 124.8507 113.2794 109.7535 118.0718 103.9821 105.2387 108.5358 117.5273 101.4438 121.0274 114.6544 108.6972 165.1591 160.8022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 13 9 9 17 13 7 1 9 13 9 9 17 13 7 1 4 5 10 12 18 21 23 24 4 5 10 12 18 21 23 24 15 17 19 25 22 19 22 22 15 17 19 25 22 19 22 22 5 9 6 1 3 1 6 4 5 9 6 1 3 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0598 173.9952 178.6372 166.7743 166.3316 179.3683 156.1628 185.6321 187.2552 177.021 186.2208 173.7137 180.4814 177.1748 176.4935 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 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 4 16 5 5 5 6 6 6 28 28 28 5 6 18 18 23 24 12 26 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 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 28 28 22 22 22 22 22 22 22 22 22 28 28 28 27 27 27 27 27 18 23 27 18 23 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 17 17 23 24 27 23 24 27 23 24 27 15 15 15 25 25 25 22 22 -137.4149 -9.373 117.0679 28.0548 156.0968 -77.4624 81.375 -37.2615 -152.2047 -106.1601 135.2035 20.2603 66.5147 -54.7726 -176.5947 62.1179 -92.9872 45.1328 149.7974 -72.0827 119.5461 -14.5592 -122.9701 102.9246 50.497 -77.5213 175.0523 -161.7163 70.2654 -37.161 2.2861 144.933 139.8842 -77.4688 -42.4903 -171.2531 99.1209 -140.566 -36.2738 -35.5126 84.8005 -170.9072 -156.7977 -36.4846 67.8077 91.0925 -145.8006 -29.6883 -38.1009 -171.8869 69.9975 -2.9243 -141.8692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00019 0.00030 0.00039 0.00059 0.00072 0.00096 0.00130 0.00169 0.00196 0.00319 0.00381 0.00424 0.00485 0.00578 0.00703 0.00721 0.00852 0.00932 0.00976 0.01064 0.01099 0.01166 0.01291 0.01308 0.01415 0.01419 0.01509 0.01552 0.01601 0.01675 0.01786 0.01838 0.01895 0.01966 0.02053 0.02108 0.02180 0.02402 0.02542 0.02725 0.02835 0.03096 0.03550 0.03832 0.04117 0.04331 0.05158 0.05720 0.06020 0.06096 0.06902 0.07434 0.07730 0.07977 0.08020 0.10388 0.10970 0.29308 0.32126 0.34630 0.39083 0.42400 0.43718 0.44432 0.45444 0.47395 0.47685 0.48408 0.50270 0.53197 0.53281 0.53485 0.53893 0.53990 0.54027 0.54101 0.54271 Angle between quadratic step and forces= 82.04 degrees. 1 2 3 0.00093122 0.00000200 0.00000000 0.00000195 0.00000003 0.00000003 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 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 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 1.81728 1.83337 3.32591 1.88405 3.16261 1.84301 3.52108 1.82233 1.81999 1.82017 3.32818 1.97701 1.95292 2.72074 2.80607 1.81813 3.17101 1.82239 1.86475 1.87548 3.35289 3.25150 1.81787 1.87108 1.85422 1.85675 3.28876 1.81891 1.86463 1.88674 2.37847 1.98958 1.85675 2.22616 2.19318 1.90576 1.90057 1.91957 1.87872 2.06324 2.15334 2.06976 1.87360 1.88002 1.97134 2.03900 1.76151 1.86087 2.04657 1.78298 2.17906 1.97710 1.91556 2.06074 1.81483 1.83676 1.89431 2.05124 1.77053 2.11233 2.00110 1.89712 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-0.00004 -0.00017 0.00015 -0.00023 -0.00013 -0.00012 -0.00032 -0.00025 0.00021 0.00025 1.81728 1.83336 3.32611 1.88403 3.16275 1.84303 3.52070 1.82234 1.81999 1.82017 3.32833 1.97707 1.95291 2.72062 2.80609 1.81813 3.17095 1.82239 1.86475 1.87551 3.35283 3.25131 1.81788 1.87110 1.85421 1.85674 3.28863 1.81892 1.86465 1.88673 2.37831 1.98958 1.85674 2.22619 2.19317 1.90571 1.90051 1.91954 1.87872 2.06314 2.15304 2.06995 1.87369 1.88003 1.97124 2.03937 1.76111 1.86087 2.04662 1.78308 2.17899 1.97706 1.91556 2.06098 1.81477 1.83660 1.89427 2.05126 1.77047 2.11220 2.00125 1.89711 2.88273 2.80669 3.00152 2.95090 3.03677 3.11778 2.91074 2.90309 3.13071 2.72542 3.24000 3.26833 3.08960 3.25012 3.03189 3.15000 3.09234 3.08053 -2.39757 -0.16249 2.04418 0.48951 2.72459 -1.35193 1.41542 -0.65526 -2.66123 -1.85740 2.35511 0.34913 1.16093 -0.95611 -3.08228 1.08387 -1.62318 0.78732 2.61433 -1.25835 2.08642 -0.25416 -2.14638 1.79622 0.88155 -1.35304 3.05518 -2.82284 1.22576 -0.64920 0.04071 2.53024 2.44164 -1.35202 -0.74146 -2.98909 1.73024 -2.45303 -0.63292 -0.61979 1.48012 -2.98295 -2.73673 -0.63682 1.18330 1.59002 -2.54493 -0.51829 -0.66510 -3.00031 1.22144 -0.05083 -2.47584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.006257 0.000931 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.421933e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 596.5973332266 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) -0.0235575201 0.000000 0.961662 0.000000 0.970177 1.563911 0.000000 3.462980 4.221691 2.819093 0.000000 5.302662 6.230142 4.898113 3.622086 0.000000 4.218126 5.004611 3.966354 4.268163 2.408931 0.000000 4.828155 5.341153 5.508952 6.561171 5.872803 4.845675 0.000000 5.168690 5.555472 5.896240 7.254303 6.547196 5.230539 0.963098 0.000000 4.076633 4.840276 3.586301 0.996994 3.867778 4.893937 6.714052 7.489207 0.000000 4.941581 5.757003 4.414335 1.665621 3.434875 4.944187 7.122195 7.934764 1.046191 0.000000 5.610590 6.139818 6.289082 7.093572 6.300168 5.551492 0.963191 1.542275 7.127060 7.477780 0.000000 3.788070 4.590382 3.538750 1.652060 3.931792 4.824474 5.896636 6.709204 1.033439 1.703374 6.245137 0.000000 6.081240 7.012825 5.625051 3.911361 0.975279 3.356822 6.658147 7.379682 3.991371 3.321335 7.001134 4.160133 0.000000 6.800999 7.743067 6.421261 4.817477 1.563845 3.741833 6.754178 7.469803 4.831528 4.134933 7.008075 4.891575 0.962113 0.000000 2.857592 3.549655 1.988103 1.673579 3.582567 3.348038 6.395248 6.918290 2.661556 3.141699 7.101226 3.085601 4.138748 5.038802 0.000000 3.558152 4.101674 2.614177 2.296842 4.028587 3.784929 7.262078 7.737838 3.269885 3.625573 7.995895 3.877118 4.495966 5.413200 0.964368 0.000000 3.790050 4.666967 3.490762 3.392997 1.863273 0.964338 4.766522 5.296573 3.957048 4.014251 5.418283 3.874021 2.821838 3.360069 2.725565 3.313741 0.000000 3.290109 4.190743 3.231658 3.464373 2.475042 1.569205 3.849478 4.428770 3.924071 4.141075 4.508146 3.594579 3.400679 3.867729 2.999655 3.769315 0.992462 0.000000 6.155214 7.019190 5.614568 2.942199 3.163586 5.217357 7.742720 8.580523 2.481811 1.439756 8.021329 2.962168 2.650442 3.321816 4.103767 4.448475 4.369556 4.671888 0.000000 6.946414 7.776990 6.336802 3.594250 3.851177 5.951544 8.698968 9.531850 3.160896 2.140374 8.975270 3.777726 3.202353 3.805951 4.704969 4.888538 5.153790 5.545904 0.961978 0.000000 6.140583 7.046887 5.616607 3.215707 2.305297 4.534534 7.357945 8.167614 2.978877 2.044517 7.652432 3.338390 1.678026 2.349001 4.046892 4.396489 3.764204 4.171303 0.990132 1.596744 0.000000 2.687107 3.516966 3.098437 3.836679 3.930358 3.191634 2.741844 3.422819 4.095138 4.590259 3.387738 3.410589 4.735055 5.166383 3.729620 4.646023 2.692780 1.720620 5.408176 6.349198 5.140444 0.000000 3.336704 4.031826 3.897939 4.811606 4.547235 3.640993 1.761199 2.469183 5.022606 5.482736 2.451006 4.270666 5.359066 5.653606 4.670581 5.564935 3.333095 2.347817 6.219623 7.172023 5.899298 0.981210 0.000000 1.759997 2.543363 2.329708 3.731496 4.485218 3.473963 3.214655 3.718042 4.127802 4.793993 3.962222 3.534518 5.312371 5.853114 3.423354 4.307680 3.026310 2.177818 5.790383 6.696798 5.611596 0.982547 1.594092 0.000000 3.816306 4.613939 3.933011 2.962070 4.319733 4.957412 4.767215 5.633465 2.514681 3.010375 4.986030 1.484907 4.667783 5.202064 4.028796 4.941436 4.076559 3.472653 3.980066 4.874603 4.171866 2.705972 3.341256 3.028463 0.000000 4.145496 4.813653 4.396521 3.666338 5.276241 5.822612 4.963065 5.811794 3.151033 3.726015 5.087679 2.145886 5.605341 6.109498 4.768766 5.672093 4.971895 4.297244 4.733818 5.577317 5.025077 3.245794 3.727476 3.458061 0.962527 0.000000 3.277499 4.112316 3.530895 3.194877 4.083595 4.303368 3.853996 4.697439 3.035865 3.550950 4.169201 2.097847 4.612900 5.105723 3.859752 4.817815 3.509639 2.750170 4.471321 5.410428 4.468444 1.740337 2.360082 2.161645 0.986722 1.583980 0.000000 3.065221 3.859169 2.371440 2.181633 2.805921 2.375995 5.853486 6.368475 3.053350 3.340533 6.564054 3.314464 3.498043 4.331811 0.986783 1.575737 1.774274 2.207872 4.066583 4.738437 3.778839 3.301836 4.187398 3.176098 4.037693 4.873350 3.710203 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7339,-2.3649,-.6274;-2.2316,-3.1701,-.797;-.8502,-2.4697,-1.0137;1.5282,-1.4978,.1465;1.4026,1.8771,-1.1627;-.4489,1.1721,-2.533;-4.237,1.6192,.4554;-5.0446,1.5645,-.0665;1.7999,-1.2532,1.0741;2.5349,-.5099,1.0324;-4.4306,2.2052,1.1949;.972,-.9031,1.584;2.2645,2.2115,-.8523;2.211,3.1717,-.822;.9252,-1.6652,-1.4056;1.4964,-2.0436,-2.0843;-.0589,.8584,-1.7088;-.8043,.7613,-1.0609;3.4264,.6146,.9154;4.3859,.5542,.8821;3.1116,1.2982,.2721;-1.9095,.2058,.1352;-2.7562,.6901,.242;-2.1097,-.7169,-.1368;-.2311,-.2878,2.1995;-.6321,-.6646,2.9893;-.9469,-.0557,1.5613;.6479,-.7691,-1.7118; 0.8494021 0.4641104 0.4234008 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659243137892 -688.659243138 1 6.864512283822e+02 -2.809291419631e+03 8.376071724041e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.59D+01 1.00D+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= 1.25D+00 1.73D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.19D-02 1.12D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.04D-05 5.23D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.63D-08 2.28D-05. 45 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.33D-11 4.44D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.060 -0.145 74.106 0.026 0.067 71.590 91.488 -0.854 86.265 -0.018 0.467 85.080 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6030.400S Tue Aug 1 13:36:47 2023 -19.30712 -19.28773 -19.27736 -19.26966 -19.26662 -19.26243 -19.25850 -19.25696 -19.25171 -1.21429 -1.17783 -1.16568 -1.16014 -1.15723 -1.15160 -1.14751 -1.13695 -1.13439 -0.71767 -0.71506 -0.70386 -0.68903 -0.68287 -0.68222 -0.67996 -0.67813 -0.66836 -0.66763 -0.58469 -0.57500 -0.55960 -0.54792 -0.53989 -0.52557 -0.52263 -0.51089 -0.50492 -0.48536 -0.47556 -0.46925 -0.46436 -0.46022 -0.45727 -0.44932 -0.44733 -0.13238 -0.10303 -0.09088 -0.08399 -0.07751 -0.06687 -0.05070 -0.02360 -0.01936 -0.01823 -0.00737 -0.00409 0.00300 0.00739 0.00858 0.01548 0.01989 0.02801 0.03237 0.05200 0.05442 0.06261 0.06538 0.06717 0.07199 0.07963 0.08425 0.09224 0.09499 0.09813 0.10805 0.11816 0.12212 0.12879 0.13461 0.13955 0.14357 0.14588 0.15163 0.15284 0.16596 0.17190 0.17819 0.18777 0.19137 0.19408 0.20905 0.22492 0.23674 0.25129 0.26965 0.28490 0.32105 0.32247 0.35421 0.37020 0.37272 0.38907 0.39707 0.40002 0.40138 0.41736 0.42123 0.43235 0.44033 0.45145 0.45928 0.47392 0.48571 0.49195 0.49984 0.52036 0.54187 0.55657 0.77398 0.78901 0.80080 0.81146 0.82111 0.84015 0.84941 0.85561 0.85949 0.87078 0.88226 0.88804 0.89803 0.90422 0.91675 0.92127 0.92336 0.92635 0.93464 0.94144 0.94548 0.95231 0.97124 0.98053 1.00891 1.01524 1.03539 1.08727 1.10174 1.10235 1.12308 1.13369 1.13708 1.15391 1.16250 1.17251 1.18638 1.19779 1.20409 1.22104 1.22385 1.23421 1.25637 1.26992 1.28903 1.30038 1.31486 1.32319 1.33439 1.34163 1.37406 1.38017 1.39342 1.39710 1.42064 1.44552 1.45306 1.45855 1.48405 1.49260 1.50499 1.51693 1.52392 1.52962 1.56749 1.60050 1.62320 1.65830 1.67494 1.68177 1.75107 1.77141 1.78289 1.84844 1.88037 1.89284 1.89995 1.90953 1.91082 1.91695 1.94804 2.01725 2.07191 2.10404 2.12225 2.14738 2.15989 2.18793 2.19191 2.21998 2.22710 2.23735 2.24904 2.27357 2.33614 2.34305 2.35700 2.38170 2.40393 2.43142 2.43832 2.50015 2.53139 2.54952 2.58516 2.58582 2.62514 2.63798 2.65483 2.66365 2.67684 2.70592 2.93594 2.94083 2.95092 2.95648 2.96858 2.97968 2.99233 3.00166 3.00351 3.01484 3.02220 3.02924 3.04308 3.04909 3.06475 3.09824 3.11990 3.15033 3.15661 3.15997 3.17598 3.18598 3.18766 3.20148 3.21977 3.22956 3.50619 3.55678 3.55856 3.57168 3.58676 3.59120 3.60675 3.61739 3.62033 3.69403 3.70610 3.73410 3.76076 3.76644 3.77092 3.77966 3.78781 3.79552 3.82904 4.79711 4.81255 4.82553 4.84081 4.84334 4.88263 4.90867 4.94001 4.95120 5.17838 5.23716 5.24504 5.25327 5.26547 5.31198 5.32973 5.34036 5.48606 5.49402 5.51264 5.53278 5.53966 5.55115 5.56196 5.58607 5.61718 5.72286 49.72155 49.72670 49.74686 49.75200 49.76593 49.78026 49.78780 49.79148 49.83493 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 -0.668712 0.346284 0.339885 0.434029 0.382452 0.308286 -0.624590 0.307363 -0.609965 0.510414 0.305505 0.465312 -0.674336 0.307137 -0.695406 0.327687 -0.693092 0.389891 -0.696501 0.320646 0.436936 -0.878264 0.537662 0.406175 -0.668858 0.310605 0.403762 0.369694 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 0.017457 -0.011722 0.799790 0.015253 0.001975 0.005085 0.061082 0.065573 0.045509 1.00000 -1.11723273e+00 1.50802136e-01 -7.84944562e-01 8.20597278e+01 -1.44524102e-01 7.41056429e+01 2.61743952e-02 6.73286205e-02 7.15898482e+01 -2.7834 -0.0010 -0.0009 -0.0005 2.2632 3.4471 25.7033 29.5988 37.0465 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 25.7000 29.5987 37.0459 38.3903 53.2916 63.4851 70.2365 72.8536 80.3314 93.1085 111.0408 160.1465 162.2470 180.0546 187.7991 197.2882 215.9800 219.3892 244.5012 259.8825 263.9932 277.2153 278.1336 285.3511 311.3780 316.1928 367.6565 379.1853 399.4626 422.4355 456.9938 461.8375 496.5663 511.5840 527.1140 556.2270 599.7244 652.0889 688.5438 739.5882 766.4276 820.6210 855.1517 873.5250 930.9410 978.9710 1026.8909 1084.5805 1397.3811 1625.4020 1629.9215 1635.5990 1638.0766 1643.6763 1653.1091 1666.8775 1685.4968 1735.0835 1774.4779 2361.8575 2636.4993 3211.7681 3270.0297 3335.8711 3376.0950 3421.4023 3508.6985 3528.7823 3614.8181 3708.0922 3815.1188 3847.0082 3850.6241 3873.7958 3880.9987 3882.4512 3895.1854 3910.7410 4.6846 5.2911 6.4783 4.1379 1.3747 2.8279 5.2040 4.5565 5.3723 5.5566 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF154 gas 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 45 596.5973332266 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) -0.0235575201 0.000000 0.961662 0.000000 0.970177 1.563911 0.000000 3.462980 4.221691 2.819093 0.000000 5.302662 6.230142 4.898113 3.622086 0.000000 4.218126 5.004611 3.966354 4.268163 2.408931 0.000000 4.828155 5.341153 5.508952 6.561171 5.872803 4.845675 0.000000 5.168690 5.555472 5.896240 7.254303 6.547196 5.230539 0.963098 0.000000 4.076633 4.840276 3.586301 0.996994 3.867778 4.893937 6.714052 7.489207 0.000000 4.941581 5.757003 4.414335 1.665621 3.434875 4.944187 7.122195 7.934764 1.046191 0.000000 5.610590 6.139818 6.289082 7.093572 6.300168 5.551492 0.963191 1.542275 7.127060 7.477780 0.000000 3.788070 4.590382 3.538750 1.652060 3.931792 4.824474 5.896636 6.709204 1.033439 1.703374 6.245137 0.000000 6.081240 7.012825 5.625051 3.911361 0.975279 3.356822 6.658147 7.379682 3.991371 3.321335 7.001134 4.160133 0.000000 6.800999 7.743067 6.421261 4.817477 1.563845 3.741833 6.754178 7.469803 4.831528 4.134933 7.008075 4.891575 0.962113 0.000000 2.857592 3.549655 1.988103 1.673579 3.582567 3.348038 6.395248 6.918290 2.661556 3.141699 7.101226 3.085601 4.138748 5.038802 0.000000 3.558152 4.101674 2.614177 2.296842 4.028587 3.784929 7.262078 7.737838 3.269885 3.625573 7.995895 3.877118 4.495966 5.413200 0.964368 0.000000 3.790050 4.666967 3.490762 3.392997 1.863273 0.964338 4.766522 5.296573 3.957048 4.014251 5.418283 3.874021 2.821838 3.360069 2.725565 3.313741 0.000000 3.290109 4.190743 3.231658 3.464373 2.475042 1.569205 3.849478 4.428770 3.924071 4.141075 4.508146 3.594579 3.400679 3.867729 2.999655 3.769315 0.992462 0.000000 6.155214 7.019190 5.614568 2.942199 3.163586 5.217357 7.742720 8.580523 2.481811 1.439756 8.021329 2.962168 2.650442 3.321816 4.103767 4.448475 4.369556 4.671888 0.000000 6.946414 7.776990 6.336802 3.594250 3.851177 5.951544 8.698968 9.531850 3.160896 2.140374 8.975270 3.777726 3.202353 3.805951 4.704969 4.888538 5.153790 5.545904 0.961978 0.000000 6.140583 7.046887 5.616607 3.215707 2.305297 4.534534 7.357945 8.167614 2.978877 2.044517 7.652432 3.338390 1.678026 2.349001 4.046892 4.396489 3.764204 4.171303 0.990132 1.596744 0.000000 2.687107 3.516966 3.098437 3.836679 3.930358 3.191634 2.741844 3.422819 4.095138 4.590259 3.387738 3.410589 4.735055 5.166383 3.729620 4.646023 2.692780 1.720620 5.408176 6.349198 5.140444 0.000000 3.336704 4.031826 3.897939 4.811606 4.547235 3.640993 1.761199 2.469183 5.022606 5.482736 2.451006 4.270666 5.359066 5.653606 4.670581 5.564935 3.333095 2.347817 6.219623 7.172023 5.899298 0.981210 0.000000 1.759997 2.543363 2.329708 3.731496 4.485218 3.473963 3.214655 3.718042 4.127802 4.793993 3.962222 3.534518 5.312371 5.853114 3.423354 4.307680 3.026310 2.177818 5.790383 6.696798 5.611596 0.982547 1.594092 0.000000 3.816306 4.613939 3.933011 2.962070 4.319733 4.957412 4.767215 5.633465 2.514681 3.010375 4.986030 1.484907 4.667783 5.202064 4.028796 4.941436 4.076559 3.472653 3.980066 4.874603 4.171866 2.705972 3.341256 3.028463 0.000000 4.145496 4.813653 4.396521 3.666338 5.276241 5.822612 4.963065 5.811794 3.151033 3.726015 5.087679 2.145886 5.605341 6.109498 4.768766 5.672093 4.971895 4.297244 4.733818 5.577317 5.025077 3.245794 3.727476 3.458061 0.962527 0.000000 3.277499 4.112316 3.530895 3.194877 4.083595 4.303368 3.853996 4.697439 3.035865 3.550950 4.169201 2.097847 4.612900 5.105723 3.859752 4.817815 3.509639 2.750170 4.471321 5.410428 4.468444 1.740337 2.360082 2.161645 0.986722 1.583980 0.000000 3.065221 3.859169 2.371440 2.181633 2.805921 2.375995 5.853486 6.368475 3.053350 3.340533 6.564054 3.314464 3.498043 4.331811 0.986783 1.575737 1.774274 2.207872 4.066583 4.738437 3.778839 3.301836 4.187398 3.176098 4.037693 4.873350 3.710203 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7339,-2.3649,-.6274;-2.2316,-3.1701,-.797;-.8502,-2.4697,-1.0137;1.5282,-1.4978,.1465;1.4026,1.8771,-1.1627;-.4489,1.1721,-2.533;-4.237,1.6192,.4554;-5.0446,1.5645,-.0665;1.7999,-1.2532,1.0741;2.5349,-.5099,1.0324;-4.4306,2.2052,1.1949;.972,-.9031,1.584;2.2645,2.2115,-.8523;2.211,3.1717,-.822;.9252,-1.6652,-1.4056;1.4964,-2.0436,-2.0843;-.0589,.8584,-1.7088;-.8043,.7613,-1.0609;3.4264,.6146,.9154;4.3859,.5542,.8821;3.1116,1.2982,.2721;-1.9095,.2058,.1352;-2.7562,.6901,.242;-2.1097,-.7169,-.1368;-.2311,-.2878,2.1995;-.6321,-.6646,2.9893;-.9469,-.0557,1.5613;.6479,-.7691,-1.7118; 0.8494021 0.4641104 0.4234008 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659243137888 -688.659243137889 -0.000000000001 -688.659243138 2 6.864512035125e+02 -2.809291375378e+03 8.376071530215e+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. PT134S Tue Aug 1 13:37:05 2023 -19.30712 -19.28773 -19.27736 -19.26966 -19.26662 -19.26243 -19.25850 -19.25696 -19.25170 -1.21429 -1.17783 -1.16568 -1.16014 -1.15723 -1.15160 -1.14751 -1.13695 -1.13439 -0.71767 -0.71506 -0.70386 -0.68903 -0.68287 -0.68222 -0.67996 -0.67813 -0.66836 -0.66763 -0.58469 -0.57500 -0.55960 -0.54792 -0.53989 -0.52557 -0.52263 -0.51089 -0.50492 -0.48536 -0.47556 -0.46925 -0.46436 -0.46022 -0.45727 -0.44932 -0.44733 -0.13238 -0.10303 -0.09088 -0.08399 -0.07751 -0.06687 -0.05070 -0.02360 -0.01936 -0.01823 -0.00737 -0.00409 0.00300 0.00739 0.00858 0.01548 0.01989 0.02801 0.03237 0.05200 0.05442 0.06261 0.06538 0.06717 0.07199 0.07963 0.08425 0.09224 0.09499 0.09813 0.10805 0.11816 0.12212 0.12879 0.13461 0.13955 0.14357 0.14588 0.15163 0.15284 0.16596 0.17190 0.17819 0.18777 0.19137 0.19408 0.20905 0.22492 0.23674 0.25129 0.26965 0.28490 0.32105 0.32247 0.35421 0.37020 0.37272 0.38907 0.39707 0.40002 0.40138 0.41736 0.42123 0.43235 0.44033 0.45145 0.45928 0.47392 0.48571 0.49195 0.49984 0.52036 0.54187 0.55657 0.77398 0.78901 0.80080 0.81146 0.82111 0.84015 0.84941 0.85561 0.85949 0.87078 0.88226 0.88804 0.89803 0.90422 0.91675 0.92127 0.92336 0.92635 0.93464 0.94144 0.94548 0.95231 0.97124 0.98053 1.00891 1.01524 1.03539 1.08727 1.10174 1.10235 1.12308 1.13369 1.13708 1.15391 1.16250 1.17251 1.18638 1.19779 1.20409 1.22104 1.22385 1.23421 1.25637 1.26992 1.28903 1.30038 1.31486 1.32319 1.33439 1.34163 1.37406 1.38017 1.39342 1.39710 1.42064 1.44552 1.45306 1.45855 1.48405 1.49260 1.50499 1.51693 1.52392 1.52962 1.56749 1.60050 1.62320 1.65830 1.67494 1.68177 1.75107 1.77141 1.78289 1.84844 1.88037 1.89284 1.89995 1.90953 1.91082 1.91695 1.94804 2.01725 2.07191 2.10404 2.12225 2.14738 2.15989 2.18793 2.19191 2.21998 2.22710 2.23735 2.24904 2.27357 2.33614 2.34305 2.35700 2.38170 2.40393 2.43142 2.43832 2.50015 2.53139 2.54952 2.58516 2.58582 2.62514 2.63798 2.65483 2.66365 2.67684 2.70592 2.93594 2.94083 2.95092 2.95648 2.96858 2.97968 2.99233 3.00166 3.00351 3.01484 3.02220 3.02924 3.04309 3.04909 3.06475 3.09824 3.11990 3.15033 3.15661 3.15997 3.17598 3.18598 3.18766 3.20148 3.21977 3.22956 3.50619 3.55678 3.55856 3.57168 3.58676 3.59120 3.60675 3.61739 3.62033 3.69403 3.70610 3.73410 3.76076 3.76644 3.77092 3.77966 3.78781 3.79552 3.82904 4.79711 4.81255 4.82553 4.84081 4.84334 4.88263 4.90867 4.94001 4.95120 5.17838 5.23716 5.24505 5.25327 5.26547 5.31198 5.32973 5.34036 5.48606 5.49402 5.51264 5.53278 5.53966 5.55115 5.56196 5.58607 5.61718 5.72286 49.72156 49.72670 49.74686 49.75200 49.76593 49.78026 49.78780 49.79148 49.83493 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 -0.668712 0.346284 0.339885 0.434028 0.382452 0.308286 -0.624590 0.307363 -0.609964 0.510413 0.305504 0.465311 -0.674336 0.307137 -0.695406 0.327686 -0.693091 0.389890 -0.696500 0.320646 0.436935 -0.878265 0.537663 0.406175 -0.668857 0.310605 0.403761 0.369694 1.00000 -2.8397 0.3833 -1.9951 3.4916 -4.3726 -33.0324 -40.3280 -5.8924 -4.3760 2.9156 21.5384 -7.1214 -14.4169 -5.8924 -4.3760 2.9156 -88.2332 6.9168 -3.1590 -24.2927 58.9342 19.4868 -18.2503 -9.9473 -24.4155 -6.4342 -541.0008 -521.4521 -413.7084 -260.4250 21.8251 87.8540 54.9465 -53.6489 -24.6297 -220.9796 -368.3887 -179.7205 86.0587 -44.5935 -48.2873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF154 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6592431 RMSD=6.808e-09 Dipole=-1.1171939,-0.7844333,-0.1537103 Quadrupole=11.5941352,-11.4594654,-0.1346698,-1.3310171,9.9746679,0.0447939 PG=C01 [X(H19O9)] 0 -2.3141558062 0.3258198155 1.8182254957 0 -3.0173557672 0.4786621099 2.4561458097 0 -1.5330814648 0.0113142475 2.3001508595 0 1.1240899016 0.7117750154 1.6708023891 0 1.7339537981 -1.7967353519 -0.8698571337 0 -0.3706523098 -2.7930104277 -0.2525900358 0 -3.57838335 -0.2141961902 -2.8100782492 0 -4.423296469 -0.6761338768 -2.792953878 0 1.5460224007 1.4739935427 1.1860410079 0 2.4389677736 1.1505023305 0.7472731263 0 -3.5353649213 0.2421553924 -3.657208208 0 0.8948377412 1.8082174173 0.4564872281 0 2.6807444602 -1.6375866084 -1.0414052317 0 2.8797145885 -1.979630457 -1.9183760181 0 0.3378229248 -0.6571434044 2.2264210441 0 0.7173779037 -1.1366753403 2.9720704175 0 0.0103044381 -1.91083585 -0.1714306267 0 -0.6622876787 -1.2768319436 -0.5328709633 0 3.5723735722 0.6108761676 0.04222591 0 4.474937567 0.6051134453 0.3750109735 0 3.3780380343 -0.2467140661 -0.4128928478 0 -1.7405012134 0.0389372264 -0.7912118813 0 -2.4177392704 -0.0505174272 -1.4955688144 0 -2.1990054309 0.1430559828 0.0715349673 0 -0.0373796284 2.1370692311 -0.6515635828 0 -0.436127842 3.010295542 -0.7218018445 0 -0.7325870949 1.4574066438 -0.8199848624 0 0.2698576888 -1.2854504204 1.468561248 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 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:-2.3142,.3258,1.8182;-3.0174,.4787,2.4561;-1.5331,.0113,2.3002;1.1241,.7118,1.6708;1.734,-1.7967,-.8699;-.3707,-2.793,-.2526;-3.5784,-.2142,-2.8101;-4.4233,-.6761,-2.793;1.546,1.474,1.186;2.439,1.1505,.7473;-3.5354,.2422,-3.6572;.8948,1.8082,.4565;2.6807,-1.6376,-1.0414;2.8797,-1.9796,-1.9184;.3378,-.6571,2.2264;.7174,-1.1367,2.9721;.0103,-1.9108,-.1714;-.6623,-1.2768,-.5329;3.5724,.6109,.0422;4.4749,.6051,.375;3.378,-.2467,-.4129;-1.7405,.0389,-.7912;-2.4177,-.0505,-1.4956;-2.199,.1431,.0715;-.0374,2.1371,-.6516;-.4361,3.0103,-.7218;-.7326,1.4574,-.82;.2699,-1.2854,1.4686; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF154 gas 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 45 596.5973332266 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) -0.0235575201 0.000000 0.961662 0.000000 0.970177 1.563911 0.000000 3.462980 4.221691 2.819093 0.000000 5.302662 6.230142 4.898113 3.622086 0.000000 4.218126 5.004611 3.966354 4.268163 2.408931 0.000000 4.828155 5.341153 5.508952 6.561171 5.872803 4.845675 0.000000 5.168690 5.555472 5.896240 7.254303 6.547196 5.230539 0.963098 0.000000 4.076633 4.840276 3.586301 0.996994 3.867778 4.893937 6.714052 7.489207 0.000000 4.941581 5.757003 4.414335 1.665621 3.434875 4.944187 7.122195 7.934764 1.046191 0.000000 5.610590 6.139818 6.289082 7.093572 6.300168 5.551492 0.963191 1.542275 7.127060 7.477780 0.000000 3.788070 4.590382 3.538750 1.652060 3.931792 4.824474 5.896636 6.709204 1.033439 1.703374 6.245137 0.000000 6.081240 7.012825 5.625051 3.911361 0.975279 3.356822 6.658147 7.379682 3.991371 3.321335 7.001134 4.160133 0.000000 6.800999 7.743067 6.421261 4.817477 1.563845 3.741833 6.754178 7.469803 4.831528 4.134933 7.008075 4.891575 0.962113 0.000000 2.857592 3.549655 1.988103 1.673579 3.582567 3.348038 6.395248 6.918290 2.661556 3.141699 7.101226 3.085601 4.138748 5.038802 0.000000 3.558152 4.101674 2.614177 2.296842 4.028587 3.784929 7.262078 7.737838 3.269885 3.625573 7.995895 3.877118 4.495966 5.413200 0.964368 0.000000 3.790050 4.666967 3.490762 3.392997 1.863273 0.964338 4.766522 5.296573 3.957048 4.014251 5.418283 3.874021 2.821838 3.360069 2.725565 3.313741 0.000000 3.290109 4.190743 3.231658 3.464373 2.475042 1.569205 3.849478 4.428770 3.924071 4.141075 4.508146 3.594579 3.400679 3.867729 2.999655 3.769315 0.992462 0.000000 6.155214 7.019190 5.614568 2.942199 3.163586 5.217357 7.742720 8.580523 2.481811 1.439756 8.021329 2.962168 2.650442 3.321816 4.103767 4.448475 4.369556 4.671888 0.000000 6.946414 7.776990 6.336802 3.594250 3.851177 5.951544 8.698968 9.531850 3.160896 2.140374 8.975270 3.777726 3.202353 3.805951 4.704969 4.888538 5.153790 5.545904 0.961978 0.000000 6.140583 7.046887 5.616607 3.215707 2.305297 4.534534 7.357945 8.167614 2.978877 2.044517 7.652432 3.338390 1.678026 2.349001 4.046892 4.396489 3.764204 4.171303 0.990132 1.596744 0.000000 2.687107 3.516966 3.098437 3.836679 3.930358 3.191634 2.741844 3.422819 4.095138 4.590259 3.387738 3.410589 4.735055 5.166383 3.729620 4.646023 2.692780 1.720620 5.408176 6.349198 5.140444 0.000000 3.336704 4.031826 3.897939 4.811606 4.547235 3.640993 1.761199 2.469183 5.022606 5.482736 2.451006 4.270666 5.359066 5.653606 4.670581 5.564935 3.333095 2.347817 6.219623 7.172023 5.899298 0.981210 0.000000 1.759997 2.543363 2.329708 3.731496 4.485218 3.473963 3.214655 3.718042 4.127802 4.793993 3.962222 3.534518 5.312371 5.853114 3.423354 4.307680 3.026310 2.177818 5.790383 6.696798 5.611596 0.982547 1.594092 0.000000 3.816306 4.613939 3.933011 2.962070 4.319733 4.957412 4.767215 5.633465 2.514681 3.010375 4.986030 1.484907 4.667783 5.202064 4.028796 4.941436 4.076559 3.472653 3.980066 4.874603 4.171866 2.705972 3.341256 3.028463 0.000000 4.145496 4.813653 4.396521 3.666338 5.276241 5.822612 4.963065 5.811794 3.151033 3.726015 5.087679 2.145886 5.605341 6.109498 4.768766 5.672093 4.971895 4.297244 4.733818 5.577317 5.025077 3.245794 3.727476 3.458061 0.962527 0.000000 3.277499 4.112316 3.530895 3.194877 4.083595 4.303368 3.853996 4.697439 3.035865 3.550950 4.169201 2.097847 4.612900 5.105723 3.859752 4.817815 3.509639 2.750170 4.471321 5.410428 4.468444 1.740337 2.360082 2.161645 0.986722 1.583980 0.000000 3.065221 3.859169 2.371440 2.181633 2.805921 2.375995 5.853486 6.368475 3.053350 3.340533 6.564054 3.314464 3.498043 4.331811 0.986783 1.575737 1.774274 2.207872 4.066583 4.738437 3.778839 3.301836 4.187398 3.176098 4.037693 4.873350 3.710203 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7339,-2.3649,-.6274;-2.2316,-3.1701,-.797;-.8502,-2.4697,-1.0137;1.5282,-1.4978,.1465;1.4026,1.8771,-1.1627;-.4489,1.1721,-2.533;-4.237,1.6192,.4554;-5.0446,1.5645,-.0665;1.7999,-1.2532,1.0741;2.5349,-.5099,1.0324;-4.4306,2.2052,1.1949;.972,-.9031,1.584;2.2645,2.2115,-.8523;2.211,3.1717,-.822;.9252,-1.6652,-1.4056;1.4964,-2.0436,-2.0843;-.0589,.8584,-1.7088;-.8043,.7613,-1.0609;3.4264,.6146,.9154;4.3859,.5542,.8821;3.1116,1.2982,.2721;-1.9095,.2058,.1352;-2.7562,.6901,.242;-2.1097,-.7169,-.1368;-.2311,-.2878,2.1995;-.6321,-.6646,2.9893;-.9469,-.0557,1.5613;.6479,-.7691,-1.7118; 0.8494021 0.4641104 0.4234008 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659243137888 -688.659243137877 0.000000000011 -688.659243138 2 6.864512035125e+02 -2.809291375378e+03 8.376071530215e+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. PT1555.800S Tue Aug 1 13:40:45 2023 -19.30712 -19.28773 -19.27736 -19.26966 -19.26662 -19.26243 -19.25850 -19.25696 -19.25170 -1.21429 -1.17783 -1.16568 -1.16014 -1.15723 -1.15160 -1.14751 -1.13695 -1.13439 -0.71767 -0.71506 -0.70386 -0.68903 -0.68287 -0.68222 -0.67996 -0.67813 -0.66836 -0.66763 -0.58469 -0.57500 -0.55960 -0.54792 -0.53989 -0.52557 -0.52263 -0.51089 -0.50492 -0.48536 -0.47556 -0.46925 -0.46436 -0.46022 -0.45727 -0.44932 -0.44733 -0.13238 -0.10303 -0.09088 -0.08399 -0.07751 -0.06687 -0.05070 -0.02360 -0.01936 -0.01823 -0.00737 -0.00409 0.00300 0.00739 0.00858 0.01548 0.01989 0.02801 0.03237 0.05200 0.05442 0.06261 0.06538 0.06717 0.07199 0.07963 0.08425 0.09224 0.09499 0.09813 0.10805 0.11816 0.12212 0.12879 0.13461 0.13955 0.14357 0.14588 0.15163 0.15284 0.16596 0.17190 0.17819 0.18777 0.19137 0.19408 0.20905 0.22492 0.23674 0.25129 0.26965 0.28490 0.32105 0.32247 0.35421 0.37020 0.37272 0.38907 0.39707 0.40002 0.40138 0.41736 0.42123 0.43235 0.44033 0.45145 0.45928 0.47392 0.48571 0.49195 0.49984 0.52036 0.54187 0.55657 0.77398 0.78901 0.80080 0.81146 0.82111 0.84015 0.84941 0.85561 0.85949 0.87078 0.88226 0.88804 0.89803 0.90422 0.91675 0.92127 0.92336 0.92635 0.93464 0.94144 0.94548 0.95231 0.97124 0.98053 1.00891 1.01524 1.03539 1.08727 1.10174 1.10235 1.12308 1.13369 1.13708 1.15391 1.16250 1.17251 1.18638 1.19779 1.20409 1.22104 1.22385 1.23421 1.25637 1.26992 1.28903 1.30038 1.31486 1.32319 1.33439 1.34163 1.37406 1.38017 1.39342 1.39710 1.42064 1.44552 1.45306 1.45855 1.48405 1.49260 1.50499 1.51693 1.52392 1.52962 1.56749 1.60050 1.62320 1.65830 1.67494 1.68177 1.75107 1.77141 1.78289 1.84844 1.88037 1.89284 1.89995 1.90953 1.91082 1.91695 1.94804 2.01725 2.07191 2.10404 2.12225 2.14738 2.15989 2.18793 2.19191 2.21998 2.22710 2.23735 2.24904 2.27357 2.33614 2.34305 2.35700 2.38170 2.40393 2.43142 2.43832 2.50015 2.53139 2.54952 2.58516 2.58582 2.62514 2.63798 2.65483 2.66365 2.67684 2.70592 2.93594 2.94083 2.95092 2.95648 2.96858 2.97968 2.99233 3.00166 3.00351 3.01484 3.02220 3.02924 3.04309 3.04909 3.06475 3.09824 3.11990 3.15033 3.15661 3.15997 3.17598 3.18598 3.18766 3.20148 3.21977 3.22956 3.50619 3.55678 3.55856 3.57168 3.58676 3.59120 3.60675 3.61739 3.62033 3.69403 3.70610 3.73410 3.76076 3.76644 3.77092 3.77966 3.78781 3.79552 3.82904 4.79711 4.81255 4.82553 4.84081 4.84334 4.88263 4.90867 4.94001 4.95120 5.17838 5.23716 5.24505 5.25327 5.26547 5.31198 5.32973 5.34036 5.48606 5.49402 5.51264 5.53278 5.53966 5.55115 5.56196 5.58607 5.61718 5.72286 49.72156 49.72670 49.74686 49.75200 49.76593 49.78026 49.78780 49.79148 49.83493 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 -0.668712 0.346284 0.339885 0.434028 0.382452 0.308286 -0.624590 0.307363 -0.609964 0.510413 0.305504 0.465311 -0.674336 0.307137 -0.695406 0.327686 -0.693091 0.389890 -0.696500 0.320646 0.436935 -0.878265 0.537663 0.406175 -0.668857 0.310605 0.403761 0.369694 1.00000 -2.8397 0.3833 -1.9951 3.4916 -4.3726 -33.0324 -40.3280 -5.8924 -4.3760 2.9156 21.5384 -7.1214 -14.4169 -5.8924 -4.3760 2.9156 -88.2332 6.9168 -3.1590 -24.2927 58.9342 19.4868 -18.2503 -9.9473 -24.4155 -6.4342 -541.0008 -521.4521 -413.7084 -260.4250 21.8251 87.8540 54.9465 -53.6489 -24.6297 -220.9796 -368.3887 -179.7205 86.0587 -44.5935 -48.2873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF154 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6592431 RMSD=6.808e-09 Dipole=-1.1171939,-0.7844333,-0.1537103 Quadrupole=11.5941352,-11.4594654,-0.1346698,-1.3310171,9.9746679,0.0447939 PG=C01 [X(H19O9)] 0 -2.3141558062 0.3258198155 1.8182254957 0 -3.0173557672 0.4786621099 2.4561458097 0 -1.5330814648 0.0113142475 2.3001508595 0 1.1240899016 0.7117750154 1.6708023891 0 1.7339537981 -1.7967353519 -0.8698571337 0 -0.3706523098 -2.7930104277 -0.2525900358 0 -3.57838335 -0.2141961902 -2.8100782492 0 -4.423296469 -0.6761338768 -2.792953878 0 1.5460224007 1.4739935427 1.1860410079 0 2.4389677736 1.1505023305 0.7472731263 0 -3.5353649213 0.2421553924 -3.657208208 0 0.8948377412 1.8082174173 0.4564872281 0 2.6807444602 -1.6375866084 -1.0414052317 0 2.8797145885 -1.979630457 -1.9183760181 0 0.3378229248 -0.6571434044 2.2264210441 0 0.7173779037 -1.1366753403 2.9720704175 0 0.0103044381 -1.91083585 -0.1714306267 0 -0.6622876787 -1.2768319436 -0.5328709633 0 3.5723735722 0.6108761676 0.04222591 0 4.474937567 0.6051134453 0.3750109735 0 3.3780380343 -0.2467140661 -0.4128928478 0 -1.7405012134 0.0389372264 -0.7912118813 0 -2.4177392704 -0.0505174272 -1.4955688144 0 -2.1990054309 0.1430559828 0.0715349673 0 -0.0373796284 2.1370692311 -0.6515635828 0 -0.436127842 3.010295542 -0.7218018445 0 -0.7325870949 1.4574066438 -0.8199848624 0 0.2698576888 -1.2854504204 1.468561248 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 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:-2.3142,.3258,1.8182;-3.0174,.4787,2.4561;-1.5331,.0113,2.3002;1.1241,.7118,1.6708;1.734,-1.7967,-.8699;-.3707,-2.793,-.2526;-3.5784,-.2142,-2.8101;-4.4233,-.6761,-2.793;1.546,1.474,1.186;2.439,1.1505,.7473;-3.5354,.2422,-3.6572;.8948,1.8082,.4565;2.6807,-1.6376,-1.0414;2.8797,-1.9796,-1.9184;.3378,-.6571,2.2264;.7174,-1.1367,2.9721;.0103,-1.9108,-.1714;-.6623,-1.2768,-.5329;3.5724,.6109,.0422;4.4749,.6051,.375;3.378,-.2467,-.4129;-1.7405,.0389,-.7912;-2.4177,-.0505,-1.4956;-2.199,.1431,.0715;-.0374,2.1371,-.6516;-.4361,3.0103,-.7218;-.7326,1.4574,-.82;.2699,-1.2854,1.4686; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF154 gas 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 45 596.5973332266 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) -0.0235575201 0.000000 0.961662 0.000000 0.970177 1.563911 0.000000 3.462980 4.221691 2.819093 0.000000 5.302662 6.230142 4.898113 3.622086 0.000000 4.218126 5.004611 3.966354 4.268163 2.408931 0.000000 4.828155 5.341153 5.508952 6.561171 5.872803 4.845675 0.000000 5.168690 5.555472 5.896240 7.254303 6.547196 5.230539 0.963098 0.000000 4.076633 4.840276 3.586301 0.996994 3.867778 4.893937 6.714052 7.489207 0.000000 4.941581 5.757003 4.414335 1.665621 3.434875 4.944187 7.122195 7.934764 1.046191 0.000000 5.610590 6.139818 6.289082 7.093572 6.300168 5.551492 0.963191 1.542275 7.127060 7.477780 0.000000 3.788070 4.590382 3.538750 1.652060 3.931792 4.824474 5.896636 6.709204 1.033439 1.703374 6.245137 0.000000 6.081240 7.012825 5.625051 3.911361 0.975279 3.356822 6.658147 7.379682 3.991371 3.321335 7.001134 4.160133 0.000000 6.800999 7.743067 6.421261 4.817477 1.563845 3.741833 6.754178 7.469803 4.831528 4.134933 7.008075 4.891575 0.962113 0.000000 2.857592 3.549655 1.988103 1.673579 3.582567 3.348038 6.395248 6.918290 2.661556 3.141699 7.101226 3.085601 4.138748 5.038802 0.000000 3.558152 4.101674 2.614177 2.296842 4.028587 3.784929 7.262078 7.737838 3.269885 3.625573 7.995895 3.877118 4.495966 5.413200 0.964368 0.000000 3.790050 4.666967 3.490762 3.392997 1.863273 0.964338 4.766522 5.296573 3.957048 4.014251 5.418283 3.874021 2.821838 3.360069 2.725565 3.313741 0.000000 3.290109 4.190743 3.231658 3.464373 2.475042 1.569205 3.849478 4.428770 3.924071 4.141075 4.508146 3.594579 3.400679 3.867729 2.999655 3.769315 0.992462 0.000000 6.155214 7.019190 5.614568 2.942199 3.163586 5.217357 7.742720 8.580523 2.481811 1.439756 8.021329 2.962168 2.650442 3.321816 4.103767 4.448475 4.369556 4.671888 0.000000 6.946414 7.776990 6.336802 3.594250 3.851177 5.951544 8.698968 9.531850 3.160896 2.140374 8.975270 3.777726 3.202353 3.805951 4.704969 4.888538 5.153790 5.545904 0.961978 0.000000 6.140583 7.046887 5.616607 3.215707 2.305297 4.534534 7.357945 8.167614 2.978877 2.044517 7.652432 3.338390 1.678026 2.349001 4.046892 4.396489 3.764204 4.171303 0.990132 1.596744 0.000000 2.687107 3.516966 3.098437 3.836679 3.930358 3.191634 2.741844 3.422819 4.095138 4.590259 3.387738 3.410589 4.735055 5.166383 3.729620 4.646023 2.692780 1.720620 5.408176 6.349198 5.140444 0.000000 3.336704 4.031826 3.897939 4.811606 4.547235 3.640993 1.761199 2.469183 5.022606 5.482736 2.451006 4.270666 5.359066 5.653606 4.670581 5.564935 3.333095 2.347817 6.219623 7.172023 5.899298 0.981210 0.000000 1.759997 2.543363 2.329708 3.731496 4.485218 3.473963 3.214655 3.718042 4.127802 4.793993 3.962222 3.534518 5.312371 5.853114 3.423354 4.307680 3.026310 2.177818 5.790383 6.696798 5.611596 0.982547 1.594092 0.000000 3.816306 4.613939 3.933011 2.962070 4.319733 4.957412 4.767215 5.633465 2.514681 3.010375 4.986030 1.484907 4.667783 5.202064 4.028796 4.941436 4.076559 3.472653 3.980066 4.874603 4.171866 2.705972 3.341256 3.028463 0.000000 4.145496 4.813653 4.396521 3.666338 5.276241 5.822612 4.963065 5.811794 3.151033 3.726015 5.087679 2.145886 5.605341 6.109498 4.768766 5.672093 4.971895 4.297244 4.733818 5.577317 5.025077 3.245794 3.727476 3.458061 0.962527 0.000000 3.277499 4.112316 3.530895 3.194877 4.083595 4.303368 3.853996 4.697439 3.035865 3.550950 4.169201 2.097847 4.612900 5.105723 3.859752 4.817815 3.509639 2.750170 4.471321 5.410428 4.468444 1.740337 2.360082 2.161645 0.986722 1.583980 0.000000 3.065221 3.859169 2.371440 2.181633 2.805921 2.375995 5.853486 6.368475 3.053350 3.340533 6.564054 3.314464 3.498043 4.331811 0.986783 1.575737 1.774274 2.207872 4.066583 4.738437 3.778839 3.301836 4.187398 3.176098 4.037693 4.873350 3.710203 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7339,-2.3649,-.6274;-2.2316,-3.1701,-.797;-.8502,-2.4697,-1.0137;1.5282,-1.4978,.1465;1.4026,1.8771,-1.1627;-.4489,1.1721,-2.533;-4.237,1.6192,.4554;-5.0446,1.5645,-.0665;1.7999,-1.2532,1.0741;2.5349,-.5099,1.0324;-4.4306,2.2052,1.1949;.972,-.9031,1.584;2.2645,2.2115,-.8523;2.211,3.1717,-.822;.9252,-1.6652,-1.4056;1.4964,-2.0436,-2.0843;-.0589,.8584,-1.7088;-.8043,.7613,-1.0609;3.4264,.6146,.9154;4.3859,.5542,.8821;3.1116,1.2982,.2721;-1.9095,.2058,.1352;-2.7562,.6901,.242;-2.1097,-.7169,-.1368;-.2311,-.2878,2.1995;-.6321,-.6646,2.9893;-.9469,-.0557,1.5613;.6479,-.7691,-1.7118; 0.8494021 0.4641104 0.4234008 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= 1.51D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667222031722 -688.685906493379 -0.018684461657 -688.685991120127 -0.000084626748 -688.686034507787 -0.000043387661 -688.686046592768 -0.000012084981 -688.686046703694 -0.000000110925 -688.686046762085 -0.000000058392 -688.686046762844 -0.000000000759 -688.686046762984 -0.000000000140 -688.686046763 9 6.863828399699e+02 -2.809303327874e+03 8.376606654341e+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. PT1794S Tue Aug 1 13:44:31 2023 -19.30752 -19.28667 -19.27639 -19.26889 -19.26742 -19.26315 -19.25843 -19.25658 -19.25190 -1.21376 -1.17614 -1.16443 -1.15892 -1.15622 -1.15096 -1.14639 -1.13605 -1.13346 -0.71704 -0.71451 -0.70219 -0.68805 -0.68211 -0.68126 -0.67872 -0.67668 -0.66737 -0.66651 -0.58487 -0.57487 -0.55945 -0.54809 -0.54003 -0.52532 -0.52360 -0.51123 -0.50568 -0.48500 -0.47515 -0.47033 -0.46504 -0.46148 -0.45786 -0.44987 -0.44838 -0.13306 -0.10343 -0.09207 -0.08551 -0.07809 -0.06799 -0.05195 -0.02447 -0.02052 -0.01914 -0.00828 -0.00438 0.00213 0.00615 0.00809 0.01427 0.01881 0.02665 0.03093 0.04980 0.05156 0.05977 0.06349 0.06565 0.06968 0.07686 0.08131 0.08895 0.09220 0.09562 0.10354 0.11340 0.11883 0.12682 0.13169 0.13553 0.13975 0.14229 0.14682 0.14849 0.16021 0.16705 0.17455 0.18156 0.18530 0.18839 0.19692 0.21636 0.22967 0.24066 0.26328 0.27321 0.30072 0.31099 0.33086 0.34462 0.35619 0.35635 0.36790 0.37063 0.37470 0.38401 0.39058 0.39712 0.40047 0.41079 0.42103 0.43218 0.43895 0.44446 0.45089 0.45729 0.46293 0.47314 0.48500 0.49224 0.50544 0.50681 0.51372 0.53098 0.54097 0.54960 0.56310 0.57715 0.59227 0.60354 0.62377 0.62521 0.62872 0.63436 0.64560 0.65154 0.66431 0.67469 0.68078 0.69594 0.70113 0.71856 0.72920 0.73047 0.73722 0.74301 0.75789 0.76549 0.77603 0.78341 0.78566 0.79092 0.79635 0.80035 0.81450 0.81795 0.83090 0.83618 0.84089 0.85329 0.85366 0.86394 0.87432 0.88280 0.88857 0.89113 0.90049 0.91849 0.92838 0.93294 0.94291 0.94545 0.94945 0.95927 0.97580 0.97969 0.99300 1.00090 1.00691 1.00972 1.01557 1.02415 1.02963 1.04000 1.04336 1.05143 1.05911 1.06748 1.07499 1.07876 1.09633 1.10835 1.11840 1.12789 1.13351 1.14560 1.15456 1.16054 1.16584 1.17184 1.18774 1.19084 1.20697 1.22907 1.23464 1.24871 1.25367 1.26406 1.28230 1.29407 1.29691 1.31701 1.33359 1.35123 1.36311 1.36439 1.37076 1.39310 1.40515 1.41558 1.41926 1.43727 1.44626 1.45394 1.46572 1.47379 1.49148 1.50937 1.52123 1.53685 1.54443 1.57438 1.59311 1.59908 1.61057 1.64486 1.66254 1.66484 1.69337 1.71001 1.74838 1.78267 1.79602 1.84962 1.87132 1.92762 1.98253 2.04451 2.07696 2.08392 2.09251 2.10855 2.11258 2.12389 2.15998 2.21734 2.54898 2.57424 2.59200 2.60845 2.61210 2.62055 2.63211 2.64536 2.65079 2.66865 2.68089 2.72487 2.73824 2.77182 2.78170 2.82131 2.84074 2.88073 2.91905 2.92405 2.94057 2.99125 2.99698 3.02983 3.03323 3.04183 3.06090 3.08114 3.09657 3.10090 3.10331 3.12463 3.12911 3.15073 3.15663 3.16248 3.18165 3.18512 3.20022 3.20722 3.21107 3.22739 3.23551 3.23965 3.26045 3.26827 3.29364 3.29588 3.30205 3.31597 3.32176 3.33124 3.36142 3.36583 3.37347 3.38590 3.40162 3.40548 3.41146 3.42119 3.42930 3.44126 3.46001 3.47421 3.56496 3.63332 3.65155 3.66765 3.69380 3.71693 3.74061 3.76743 3.79614 3.83606 3.85248 3.85672 3.86237 3.86630 3.87712 3.89681 3.90759 3.93735 3.95265 3.97152 3.98486 3.99382 3.99992 4.01926 4.02532 4.04372 4.09985 4.10888 4.12819 4.17159 4.18652 4.20186 4.23039 4.25464 4.27138 4.29452 4.31564 4.35480 4.44551 4.46960 4.48878 4.50507 4.51304 4.52055 4.52599 4.55317 4.61588 4.66018 4.68334 4.69196 4.70646 4.71231 4.73133 4.73578 4.76140 4.78622 4.78851 4.85612 4.89656 4.91550 4.94949 4.96241 4.96639 4.98008 5.00599 5.02703 5.03478 5.05831 5.06346 5.07801 5.08519 5.09581 5.10113 5.11089 5.11582 5.12028 5.13435 5.14351 5.14567 5.15808 5.16668 5.18876 5.21104 5.21833 5.22149 5.23232 5.25527 5.26373 5.28134 5.29175 5.30648 5.31734 5.32309 5.33142 5.33568 5.34544 5.35997 5.36925 5.38015 5.39429 5.40524 5.40963 5.42400 5.43004 5.43357 5.44986 5.45122 5.45817 5.46565 5.46933 5.48969 5.49794 5.53181 5.53844 5.55361 5.59263 5.61782 5.62089 5.64822 5.65293 5.66926 5.68465 5.69327 5.71340 5.72835 5.73844 5.76272 5.78556 6.54540 6.64518 6.78812 6.82279 6.82831 6.83444 6.84596 6.84625 6.87215 6.87816 6.88790 6.88882 6.89475 6.90735 6.92147 6.94988 6.95983 6.97356 7.03413 14.19640 14.20503 14.20904 14.22500 14.22961 14.23617 14.23959 14.24191 14.25075 14.25230 14.26297 14.26805 14.27825 14.28765 14.29288 14.29625 14.30914 14.31460 14.31871 14.32558 14.33697 14.35112 14.36528 14.38039 14.39037 14.39947 14.41546 14.52841 14.53524 14.54189 14.55209 14.55681 14.56178 14.57779 14.58359 14.68704 14.76782 14.88981 14.89919 14.90304 14.90505 14.91634 14.95446 14.96429 14.96703 49.83461 49.84492 49.86706 49.87406 49.89666 49.90378 49.91635 49.93325 49.95250 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 -0.584294 0.271308 0.321153 0.474613 0.399509 0.268311 -0.504768 0.251738 -0.744682 0.583305 0.248331 0.557063 -0.641169 0.251463 -0.678756 0.284310 -0.729098 0.465212 -0.670021 0.255623 0.453397 -0.875908 0.494324 0.413160 -0.668287 0.254837 0.438198 0.411126 1.00000 -2.5809 0.3602 -1.7891 3.1610 -4.8074 -33.1837 -40.0670 -5.6914 -4.0096 2.7277 21.2119 -7.1643 -14.0476 -5.6914 -4.0096 2.7277 -82.8955 6.2594 -2.0255 -22.7706 57.1444 19.2190 -16.7189 -9.4619 -23.5405 -6.3241 -566.8396 -525.9520 -412.3765 -248.4193 26.6409 86.4706 53.1261 -51.4010 -24.8481 -223.7477 -365.8057 -179.6960 82.7102 -44.2763 -47.5251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF154 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6860468 RMSD=6.716e-09 Dipole=-1.0131803,-0.7059566,-0.1473632 Quadrupole=11.4927351,-11.1303552,-0.3623798,-1.1427019,9.7273397,0.0877178 PG=C01 [X(H19O9)] 0 -2.3141558062 0.3258198155 1.8182254957 0 -3.0173557672 0.4786621099 2.4561458097 0 -1.5330814648 0.0113142475 2.3001508595 0 1.1240899016 0.7117750154 1.6708023891 0 1.7339537981 -1.7967353519 -0.8698571337 0 -0.3706523098 -2.7930104277 -0.2525900358 0 -3.57838335 -0.2141961902 -2.8100782492 0 -4.423296469 -0.6761338768 -2.792953878 0 1.5460224007 1.4739935427 1.1860410079 0 2.4389677736 1.1505023305 0.7472731263 0 -3.5353649213 0.2421553924 -3.657208208 0 0.8948377412 1.8082174173 0.4564872281 0 2.6807444602 -1.6375866084 -1.0414052317 0 2.8797145885 -1.979630457 -1.9183760181 0 0.3378229248 -0.6571434044 2.2264210441 0 0.7173779037 -1.1366753403 2.9720704175 0 0.0103044381 -1.91083585 -0.1714306267 0 -0.6622876787 -1.2768319436 -0.5328709633 0 3.5723735722 0.6108761676 0.04222591 0 4.474937567 0.6051134453 0.3750109735 0 3.3780380343 -0.2467140661 -0.4128928478 0 -1.7405012134 0.0389372264 -0.7912118813 0 -2.4177392704 -0.0505174272 -1.4955688144 0 -2.1990054309 0.1430559828 0.0715349673 0 -0.0373796284 2.1370692311 -0.6515635828 0 -0.436127842 3.010295542 -0.7218018445 0 -0.7325870949 1.4574066438 -0.8199848624 0 0.2698576888 -1.2854504204 1.468561248