Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF44 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6713,.5322,.2825;2.0495,1.086,-.2501;3.5186,.9872,.2641;-2.6851,1.6067,-1.021;-2.8577,-1.8425,-.8555;2.3142,-1.1219,-.4949;.7692,1.8551,-1.098;.4164,1.069,-1.5682;-.7624,1.9641,1.2862;-.7271,2.7606,1.8244;.1797,1.9787,-.3323;-.212,1.285,1.7541;-2.111,-1.2801,-.6279;-2.4848,-.3862,-.4265;-2.9179,1.2223,-.1691;-2.1955,1.5169,.427;1.8878,-1.9227,-.8492;1.2156,-2.1356,-.1776;-.0063,-.4866,-2.3576;-.8087,-.7617,-1.8809;.6979,-1.0194,-1.937;-.1885,-2.1194,1.0742;-.951,-1.8548,.5117;-.4548,-2.9302,1.5183;.8269,.1079,2.3697;1.5845,.2736,1.779;.4338,-.7141,2.0148; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211457/Gau-18769.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211457/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF44 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 6 7 7 8 9 9 9 9 12 13 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 17 8 11 19 10 11 12 16 25 14 20 23 15 16 18 21 22 20 21 23 24 27 26 27 0.9885 0.9619 1.8622 1.8675 1.7174 0.9632 0.9621 0.974 0.9816 0.9742 1.795 0.962 1.8728 0.9915 1.7297 1.6863 0.9896 1.8801 1.7247 1.6856 0.9818 0.9737 1.848 1.8812 0.973 0.9781 0.9838 0.9621 1.8019 0.9748 0.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 8 11 11 11 12 16 12 16 16 14 20 23 20 23 23 14 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.1839 98.7498 98.2388 125.5278 126.4023 95.7346 98.379 96.885 105.1044 117.2983 106.4258 121.4943 97.6938 89.3995 121.145 106.4377 122.7591 118.9152 98.5244 114.8713 93.806 100.5844 103.8547 100.9524 103.3605 95.401 93.9248 102.9334 96.5101 103.2483 101.5545 120.4322 95.5264 106.0284 110.8766 120.7933 97.99 101.9212 103.6123 164.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 7 7 9 13 9 17 13 17 13 22 1 1 7 7 9 13 9 17 13 17 13 22 2 6 8 11 12 14 16 18 20 21 23 27 2 6 8 11 12 14 16 18 20 21 23 27 7 17 19 9 25 15 15 22 19 19 22 25 7 17 19 9 25 15 15 22 19 19 22 25 12 4 4 5 2 1 8 7 9 2 2 4 12 4 4 5 2 1 8 7 9 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0533 187.1577 178.0523 173.1413 173.0701 171.4142 166.4839 171.7212 174.4885 172.2816 174.7653 187.3626 185.4557 184.3102 169.2592 181.8395 175.838 179.3729 180.0274 170.0947 189.3038 183.8883 188.9394 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 6 6 26 26 2 2 3 3 26 26 2 3 6 2 2 2 8 8 8 2 2 11 11 10 10 11 11 12 12 10 10 11 11 16 16 5 5 20 20 23 23 5 5 14 14 23 23 5 5 5 14 14 14 20 20 20 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 17 17 17 17 17 17 26 26 26 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 18 21 18 21 18 21 25 25 25 10 12 16 10 12 16 20 21 20 21 4 14 4 14 4 14 26 27 26 27 26 27 4 16 4 16 4 16 8 21 8 21 8 21 18 24 27 18 24 27 18 24 27 8 20 8 20 23 24 27 23 24 27 12 26 12 26 12 26 1 1 134.6075 -119.5918 2.8373 108.6381 -93.2727 12.5281 -92.8788 1.0047 150.2557 -115.8608 5.6282 99.5117 41.2117 158.3839 -58.5191 94.2508 -17.0083 -138.3414 -167.0491 81.6919 -39.6412 103.9241 -0.742 5.7282 -98.938 94.1109 -163.5813 -26.6711 75.6366 -123.5114 -21.2037 -98.4152 156.4433 21.9526 -83.189 113.1997 8.0581 -99.8926 154.4192 27.3128 -78.3754 123.1364 17.4482 152.4725 -109.8471 34.454 132.1344 -80.7003 16.9801 114.8965 -11.222 -146.8574 -114.7298 119.1517 -16.4837 -14.9805 -141.0991 83.2656 -10.7132 -114.2326 92.7517 -10.7677 108.1718 -134.7067 -3.491 13.0103 130.1318 -98.6525 102.6388 3.1076 -0.581 -100.1122 -127.2656 133.2032 -52.9368 51.4584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 617.4759118848 27 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= 306 RedAO= T EigKep= 2.58D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 35 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00040 0.00211 0.00308 0.00325 0.00427 0.00491 0.00510 0.00532 0.00730 0.00796 0.00941 0.01302 0.01351 0.01474 0.01652 0.01963 0.02204 0.02816 0.03151 0.03226 0.03502 0.03607 0.03771 0.03972 0.04090 0.04259 0.04312 0.04472 0.04547 0.04728 0.04807 0.04901 0.04969 0.05127 0.05295 0.05347 0.05631 0.05733 0.05881 0.05997 0.06119 0.06205 0.06352 0.06465 0.06619 0.06700 0.06842 0.07072 0.07319 0.07387 0.07581 0.07840 0.08180 0.09046 0.10082 0.12092 0.39215 0.40115 0.40896 0.46574 0.47218 0.48204 0.48433 0.48894 0.49995 0.50302 0.50784 0.51839 0.53853 0.54882 0.55047 0.55175 0.55490 0.65783 -2.29910607e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.86580 1.82304 3.49314 3.49115 3.35339 1.82404 1.82369 1.84659 1.85865 1.84811 3.41993 1.82415 3.51124 1.87221 3.32606 3.27985 1.86785 3.47026 3.33617 3.28103 1.86128 1.84727 3.51661 3.49369 1.84920 1.85250 1.86040 1.82314 3.43051 1.84818 1.85171 1.86583 1.79124 1.71963 2.26725 2.22436 1.49576 1.69730 1.71303 1.82412 2.06966 1.85118 2.00915 1.67240 1.91302 1.91150 1.85630 2.08134 2.05794 1.96837 1.91731 1.57258 1.92081 1.83642 1.77127 1.82293 1.66733 1.60622 1.82640 1.70181 1.81259 1.84564 2.19761 1.50502 1.85862 1.91148 2.11191 1.73038 1.83635 1.82219 2.91890 2.97293 2.93043 3.20349 3.06119 3.02345 3.01518 3.05879 2.93774 3.08128 3.04510 2.95228 3.10887 3.32681 3.11112 3.25099 2.96940 3.21168 3.17510 3.03992 3.07083 3.01173 3.28451 3.15404 3.26024 2.44239 -2.00826 -0.01051 1.82203 -1.50886 0.32368 -1.62442 -0.02148 2.49036 -2.18988 0.08047 1.68340 0.46992 2.54727 -1.31292 1.58561 -0.33931 -2.28949 -2.98878 1.36949 -0.58069 1.86272 0.01580 0.13234 -1.71458 1.28239 -3.01488 -1.12357 0.86234 -2.91448 -0.92857 -1.75284 2.66619 0.36025 -1.50390 2.30336 0.43921 -1.16140 -3.08751 1.18530 -0.74081 2.86533 0.93923 2.63118 -1.90640 0.39461 2.14022 -1.53399 0.21162 1.94568 -0.44687 -2.78632 -2.16738 1.72325 -0.61620 -0.19459 -2.58714 1.35659 -0.11064 -1.95359 1.71245 -0.13050 1.85428 -2.25846 -0.04591 0.20305 2.37349 -1.69714 1.85345 0.06956 0.02548 -1.75841 -2.16356 2.33574 -0.70191 1.19017 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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-0.00001 0.00056 0.00004 -0.00003 -0.00012 -0.00009 -0.00052 -0.00042 0.00011 -0.00003 -0.00022 -0.00074 0.00009 -0.00010 -0.00004 -0.00104 -0.00073 -0.00069 -0.00009 -0.00005 -0.00052 -0.00048 -0.00001 0.00025 0.00041 0.00066 0.00004 0.00029 0.00375 0.00394 0.00364 -0.00007 0.00020 -0.00026 -0.00026 0.00001 -0.00045 0.00026 0.00051 -0.00027 -0.00002 -0.00025 -0.00091 0.00032 -0.00033 0.00029 -0.00037 0.00117 0.00128 0.00048 0.00060 0.00056 0.00067 -0.00068 -0.00054 0.00021 0.00035 0.00017 0.00032 0.00102 0.00015 0.00006 -0.00081 0.00034 -0.00053 0.00018 0.00023 -0.00039 -0.00050 -0.00045 -0.00107 0.00030 0.00035 -0.00027 -0.00080 -0.00024 -0.00078 -0.00023 0.00055 0.00054 0.00020 0.00009 0.00008 -0.00026 0.00074 0.00067 0.00053 0.00047 0.00007 0.00000 -0.00387 -0.00453 1.86587 1.82304 3.49299 3.49097 3.35285 1.82404 1.82370 1.84662 1.85867 1.84807 3.41974 1.82414 3.51219 1.87223 3.32574 3.27974 1.86786 3.47066 3.33530 3.28125 1.86133 1.84730 3.51615 3.49367 1.84917 1.85253 1.86049 1.82314 3.43003 1.84820 1.85176 1.86590 1.79129 1.71962 2.26664 2.22454 1.49619 1.69707 1.71350 1.82414 2.06909 1.85122 2.00932 1.67227 1.91309 1.91198 1.85634 2.08143 2.05740 1.96918 1.91699 1.57249 1.92023 1.83650 1.77123 1.82293 1.66782 1.60647 1.82595 1.70107 1.81258 1.84594 2.19735 1.50432 1.85869 1.91192 2.11209 1.73039 1.83573 1.82221 2.91869 2.97279 2.92942 3.20334 3.06140 3.02339 3.01495 3.05862 2.93784 3.08127 3.04566 2.95231 3.10884 3.32668 3.11102 3.25047 2.96899 3.21178 3.17507 3.03970 3.07009 3.01182 3.28442 3.15400 3.25920 2.44166 -2.00895 -0.01061 1.82197 -1.50938 0.32320 -1.62442 -0.02123 2.49077 -2.18922 0.08050 1.68369 0.47367 2.55122 -1.30928 1.58554 -0.33911 -2.28974 -2.98903 1.36950 -0.58113 1.86297 0.01631 0.13206 -1.71460 1.28214 -3.01579 -1.12325 0.86201 -2.91420 -0.92894 -1.75168 2.66747 0.36074 -1.50330 2.30392 0.43988 -1.16208 -3.08804 1.18551 -0.74046 2.86551 0.93955 2.63220 -1.90625 0.39467 2.13941 -1.53364 0.21110 1.94587 -0.44664 -2.78671 -2.16788 1.72280 -0.61727 -0.19429 -2.58679 1.35632 -0.11144 -1.95384 1.71167 -0.13073 1.85483 -2.25792 -0.04571 0.20314 2.37358 -1.69740 1.85418 0.07023 0.02601 -1.75794 -2.16348 2.33575 -0.70578 1.18564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001412 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.140636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 6 7 7 8 9 9 9 9 12 13 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 17 8 11 19 10 11 12 16 25 14 20 23 15 16 18 21 22 20 21 23 24 27 26 27 0.9873 0.9647 1.8485 1.8474 1.7745 0.9652 0.9651 0.9772 0.9836 0.978 1.8097 0.9653 1.8581 0.9907 1.7601 1.7356 0.9884 1.8364 1.7654 1.7362 0.9849 0.9775 1.8609 1.8488 0.9786 0.9803 0.9845 0.9648 1.8153 0.978 0.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 8 11 11 11 12 16 12 16 16 14 20 23 20 23 23 14 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.904 102.6304 98.5276 129.9041 127.4465 85.7007 97.2483 98.1491 104.5144 118.5828 106.0649 115.1158 95.8214 109.6081 109.5208 106.3584 119.2517 117.9111 112.7796 109.8536 90.1023 110.0542 105.2192 101.4863 104.4463 95.5309 92.0299 104.6451 97.5066 103.8535 105.7472 125.9139 86.2315 106.491 109.5199 121.0037 99.1434 105.215 104.4035 167.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 7 7 9 13 9 17 13 17 13 22 1 1 7 7 9 13 9 17 13 17 13 2 6 8 11 12 14 16 18 20 21 23 27 2 6 8 11 12 14 16 18 20 21 23 7 17 19 9 25 15 15 22 19 19 22 25 7 17 19 9 25 15 15 22 19 19 22 12 4 4 5 2 1 8 7 9 2 2 4 12 4 4 5 2 1 8 7 9 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.901 183.5462 175.3933 173.231 172.7573 175.2557 168.3203 176.5443 174.4712 169.1529 178.125 190.612 178.2538 186.2678 170.1343 184.0155 181.9198 174.1748 175.9455 172.5594 188.1888 180.7132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 6 6 26 26 2 2 3 3 26 26 2 3 6 2 2 2 8 8 8 2 2 11 11 10 10 11 11 12 12 10 10 11 11 16 16 5 5 20 20 23 23 5 5 14 14 23 23 5 5 5 14 14 14 20 20 20 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 7 7 7 7 7 7 17 17 17 17 17 17 26 26 26 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 8 11 8 11 8 11 18 21 18 21 18 21 25 25 25 10 12 16 10 12 16 20 21 20 21 4 14 4 14 4 14 26 27 26 27 26 27 4 16 4 16 4 16 8 21 8 21 8 21 18 24 27 18 24 27 18 24 27 8 20 8 20 23 24 27 23 24 27 12 26 12 26 12 26 1 139.9387 -115.0645 -0.6023 104.3945 -86.4511 18.5457 -93.0721 -1.2305 142.6873 -125.4711 4.6103 96.452 26.9243 145.9481 -75.2249 90.8488 -19.4411 -131.1779 -171.2442 78.4659 -33.271 106.7257 0.9051 7.5823 -98.2383 73.4756 -172.74 -64.3759 49.4084 -166.9876 -53.2032 -100.4305 152.7617 20.6409 -86.1669 131.9727 25.1649 -66.5433 -176.9011 67.9127 -42.4451 164.1716 53.8138 150.7554 -109.2286 22.6094 122.6254 -87.891 12.125 111.4795 -25.6036 -159.6445 -124.1818 98.7351 -35.3058 -11.1491 -148.2322 77.727 -6.3393 -111.9326 98.1161 -7.4772 106.2425 -129.4003 -2.6304 11.6339 135.9911 -97.2389 106.1946 3.9854 1.4597 -100.7494 -123.9626 133.8282 -40.2165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268534453 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6713,.5322,.2825;2.0495,1.086,-.2502;3.5186,.9872,.2641;-2.6851,1.6067,-1.021;-2.8577,-1.8425,-.8555;2.3142,-1.1219,-.4949;.7692,1.8551,-1.098;.4165,1.069,-1.5682;-.7624,1.9641,1.2862;-.7271,2.7606,1.8244;.1797,1.9787,-.3323;-.212,1.285,1.7541;-2.111,-1.2801,-.6279;-2.4848,-.3862,-.4265;-2.9179,1.2223,-.1691;-2.1955,1.5168,.427;1.8878,-1.9227,-.8492;1.2157,-2.1356,-.1776;-.0063,-.4866,-2.3576;-.8087,-.7617,-1.8809;.6979,-1.0194,-1.9371;-.1885,-2.1194,1.0742;-.951,-1.8548,.5117;-.4548,-2.9302,1.5183;.8269,.1079,2.3697;1.5845,.2735,1.779;.4338,-.7141,2.0148; 0.000000 0.988493 0.000000 0.961937 1.559646 0.000000 5.616445 4.825073 6.365590 0.000000 6.124059 5.746594 7.065279 3.457503 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5.305727 3.351063 3.317204 1.729710 2.378194 2.536021 2.397716 2.990487 2.105712 0.981818 0.000000 2.814485 3.072097 3.516674 5.779048 4.746157 0.974011 3.947829 3.410600 5.166344 5.993328 4.290181 4.634174 4.056116 4.653924 5.783434 5.489334 0.000000 3.073734 3.328614 3.905247 5.471017 4.139764 1.528109 4.119776 3.583580 4.781570 5.635246 4.245534 4.179732 3.464281 4.100701 5.325583 5.034109 0.973709 0.000000 3.895860 3.337809 4.633638 3.652953 3.496424 3.042721 2.769790 1.794964 4.455877 5.343525 3.195907 4.481797 2.837418 3.143557 4.023302 4.069459 2.815180 2.994110 0.000000 4.297106 3.773980 5.136690 3.141568 2.533387 3.435640 3.154438 2.224934 4.178856 5.113028 3.299180 4.214045 1.880093 2.250691 3.363800 3.527278 3.111845 2.981124 0.972968 0.000000 3.350811 3.017479 4.102162 4.379516 3.806538 2.168563 2.995311 2.139320 4.628511 5.519770 3.439761 4.445484 3.109949 3.579439 4.607041 4.515899 1.848005 2.146989 0.978103 1.529556 0.000000 3.979480 4.127639 4.904097 4.950423 3.305313 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0.5663162 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.28593344e+00 3.66966642e-01 1.43301173e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.000703800 -0.002362674 0.001372673 0.000059645 0.001032243 -0.000904229 0.002728803 0.001048018 0.000257713 -0.000545695 0.001621669 -0.002768321 -0.002027009 -0.001834822 -0.000623247 0.001789177 0.002684902 0.001399341 0.001032777 0.001860796 -0.001381121 -0.000524391 -0.001279379 -0.001373390 -0.000466552 -0.000132028 -0.002025605 -0.000206057 0.002431208 0.001608045 -0.002404015 0.000636749 0.002632486 0.000195672 0.000145063 0.000768086 0.002260136 0.000002373 -0.001005133 -0.000776232 0.000414708 0.000183727 -0.002230631 -0.000307618 0.000569133 0.002034631 0.000829005 0.001576632 0.000963932 -0.001595081 -0.002946038 -0.002664844 -0.000845598 0.002739769 0.000487012 0.001771610 -0.002605916 -0.003213593 -0.001394408 0.001883640 0.001954076 -0.001585468 0.000728834 0.002831767 0.000967584 -0.000176271 -0.001678189 0.000193189 -0.001275464 -0.000544665 -0.002406484 0.001688159 -0.000133801 0.000451898 0.002651473 0.002748939 0.000309910 -0.001950915 -0.000967094 -0.002657366 -0.001024061 0.003213593 0.001634045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330745516976 -688.330746248222 -0.000000731246 -688.330746242080 0.000000006142 -688.330746259911 -0.000000017831 -688.330746260042 -0.000000000131 -688.330746260104 -0.000000000062 -688.330746260 6 6.859662637134e+02 -2.849534448153e+03 8.641809233958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT15262.200S Fri Sep 30 18:04:04 2022 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 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 -0.781475 0.416781 0.347624 0.307740 0.351507 0.371067 -0.806582 0.422153 -0.797214 0.343674 0.397922 0.432407 -0.791115 0.434586 -0.708905 0.414933 -0.730714 0.366624 -0.770140 0.378619 0.374207 -0.757437 0.418360 0.347884 -0.726448 0.365304 0.378639 -0.00000 -19.13022 -19.12965 -19.12931 -19.12791 -19.12488 -19.11506 -19.11241 -19.11202 -19.11157 -1.02951 -1.02193 -1.01996 -1.01441 -1.00661 -1.00383 -0.99869 -0.99585 -0.98715 -0.54559 -0.54224 -0.53888 -0.53706 -0.53076 -0.52460 -0.52276 -0.52096 -0.51704 -0.44623 -0.43190 -0.41888 -0.40736 -0.39945 -0.39211 -0.38593 -0.38240 -0.36566 -0.33242 -0.32989 -0.32792 -0.32587 -0.32357 -0.31840 -0.31691 -0.31506 -0.31060 0.00469 0.03948 0.04441 0.05914 0.07520 0.08338 0.09399 0.10069 0.10594 0.11812 0.12385 0.13163 0.13921 0.14794 0.14955 0.15316 0.15711 0.16944 0.17246 0.18333 0.18760 0.20007 0.20199 0.20782 0.21311 0.21936 0.22377 0.23322 0.24077 0.24473 0.25286 0.25369 0.25761 0.26364 0.26589 0.27329 0.27689 0.28090 0.28749 0.28842 0.29431 0.29761 0.30206 0.31237 0.33557 0.34447 0.36811 0.43666 0.44471 0.45231 0.46148 0.46840 0.48224 0.50427 0.51340 0.52883 0.53869 0.54436 0.55361 0.56036 0.56973 0.57010 0.59106 0.59967 0.60599 0.62040 0.63233 0.64459 0.65138 0.67234 0.67526 0.68698 0.93248 0.94322 0.95490 0.95574 0.97541 0.99678 1.00284 1.01446 1.02546 1.03253 1.04161 1.04437 1.05089 1.05705 1.05932 1.06574 1.07324 1.07873 1.08625 1.08803 1.09217 1.11083 1.11637 1.12506 1.13447 1.14938 1.16341 1.21599 1.22039 1.25412 1.25854 1.28249 1.29126 1.30474 1.31609 1.32519 1.32833 1.33912 1.36342 1.37591 1.37984 1.39290 1.40524 1.41265 1.43311 1.44540 1.45631 1.47078 1.48303 1.49630 1.50680 1.53623 1.54823 1.56587 1.58230 1.58870 1.59935 1.62437 1.62802 1.64164 1.65779 1.68114 1.71448 1.72714 1.72930 1.74987 1.75982 1.77563 1.80305 1.80724 1.81872 1.85101 2.01807 2.04194 2.04889 2.05130 2.05787 2.15510 2.23012 2.26179 2.28962 2.30459 2.33439 2.34664 2.35732 2.38074 2.39297 2.40535 2.43346 2.47258 2.52504 2.55251 2.57103 2.58713 2.61704 2.67190 2.69319 2.70330 2.71033 2.71821 2.72351 2.75925 2.77618 2.78633 2.80001 2.83289 2.85445 2.86571 3.07300 3.07443 3.08881 3.09273 3.09638 3.10124 3.10874 3.11388 3.12527 3.13728 3.14595 3.15468 3.15660 3.16180 3.17407 3.19114 3.21103 3.21509 3.28665 3.30392 3.31670 3.31791 3.32691 3.33886 3.35412 3.36153 3.40300 3.68138 3.68700 3.70811 3.71603 3.72136 3.73634 3.74238 3.75339 3.78263 3.90667 3.91146 3.91329 3.91940 3.93533 3.94109 3.94735 3.95904 3.95999 4.99511 5.00487 5.02069 5.02402 5.02819 5.03480 5.04995 5.07209 5.08562 5.35257 5.38854 5.39358 5.44118 5.44330 5.45375 5.47349 5.52478 5.54363 5.65030 5.65996 5.66252 5.66807 5.67572 5.68381 5.74151 5.76054 5.79258 49.87685 49.90918 49.91441 49.91802 49.92318 49.92789 49.93924 49.94478 49.97983 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 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 -0.780802 0.402052 0.360056 0.318691 0.346288 0.386272 -0.783991 0.401256 -0.750434 0.337555 0.383891 0.413225 -0.767794 0.429452 -0.737621 0.418420 -0.750620 0.376510 -0.777381 0.392272 0.366330 -0.759209 0.404589 0.354205 -0.751674 0.373940 0.394522 -0.00000 -2.10540483e+00 3.76448172e-01 1.30245272e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3514 0.9568 3.3105 6.3649 -52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919 6.5392 11.5279 -18.0671 13.1448 8.3058 -5.4919 -14.2191 11.8410 33.2918 -47.3707 36.8730 -29.3747 -20.1374 -24.0670 35.4477 -1.7124 -1104.3607 -694.1756 -765.4230 167.2004 127.7042 71.0517 3.6903 7.2451 -72.5472 -277.0522 -309.0464 -257.5218 -6.8491 10.7894 -6.7015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307463 5.286E-9 1.826E-5 8.4618371,6.1629678,-14.6248048,7.7898319,8.117649,0.8720764 C01 [X(H18O9)] -2.0097988 0.3522772 1.4517009 -0.000009854 -0.000016483 0.000032137 -0.000011647 0.000019683 -0.000020292 0.000008168 -0.000010814 -0.000005700 -0.000001642 -0.000003346 -0.000015103 -0.000007119 -0.000002226 0.000004161 0.000020418 -0.000027136 0.000030121 0.000008453 -0.000025992 0.000024797 0.000024730 0.000023308 0.000021099 0.000002009 -0.000013053 -0.000005454 -0.000003795 -0.000001271 -0.000000584 -0.000004224 0.000008509 -0.000027702 -0.000005384 -0.000005119 0.000014216 0.000027266 0.000004490 -0.000014562 -0.000025123 0.000015131 0.000011403 -0.000007429 -0.000011209 -0.000005856 0.000030557 0.000028717 0.000011936 -0.000020099 0.000020056 -0.000032970 -0.000005702 0.000002546 0.000005158 -0.000034618 -0.000022611 -0.000026131 0.000019112 -0.000004423 -0.000003762 0.000022098 -0.000004060 0.000026318 -0.000025936 -0.000026660 0.000010433 -0.000012378 0.000016415 -0.000026716 0.000002757 0.000004225 0.000004136 -0.000020161 -0.000035466 -0.000005695 0.000031273 0.000042262 -0.000003026 -0.000001727 0.000024525 -0.000002362 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8186,.5392,.3072;2.2763,1.1221,-.2767;3.6813,.9607,.4009;-3.568,1.6106,-.2861;-2.8171,-1.7566,-1.1687;2.385,-1.1533,-.2962;.9852,1.8871,-1.2238;.6438,1.0696,-1.6511;-.7175,2.0847,1.0216;-.7096,2.8709,1.5816;.3603,2.0603,-.4917;-.2121,1.3907,1.5162;-2.1191,-1.1996,-.8028;-2.5682,-.4091,-.4151;-3.1581,1.0262,.3636;-2.317,1.4714,.6175;1.9681,-1.9643,-.6474;1.2387,-2.1529,-.0246;.1621,-.5473,-2.3059;-.6811,-.7555,-1.8552;.8252,-1.0838,-1.8228;-.303,-2.1834,.9954;-1.0302,-1.915,.3886;-.6321,-2.9361,1.5013;.7612,.1122,2.1722;1.5665,.2367,1.6314;.3633,-.7154,1.83; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF44 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8186,.5392,.3072;2.2763,1.1221,-.2767;3.6813,.9607,.4009;-3.568,1.6106,-.2861;-2.8171,-1.7566,-1.1687;2.385,-1.1534,-.2962;.9852,1.8871,-1.2238;.6438,1.0696,-1.6511;-.7175,2.0847,1.0216;-.7096,2.8709,1.5816;.3603,2.0603,-.4917;-.2121,1.3907,1.5162;-2.1191,-1.1996,-.8028;-2.5682,-.4091,-.4151;-3.1581,1.0262,.3636;-2.317,1.4714,.6175;1.9681,-1.9643,-.6474;1.2387,-2.1529,-.0246;.1621,-.5473,-2.3059;-.6811,-.7555,-1.8552;.8252,-1.0838,-1.8228;-.303,-2.1834,.9954;-1.0302,-1.915,.3886;-.6321,-2.9361,1.5013;.7612,.1122,2.1722;1.5665,.2367,1.6314;.3633,-.7154,1.83; Optimization 9Agua-solo CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 6 7 7 8 9 9 9 9 12 13 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 17 8 11 19 10 11 12 16 25 14 20 23 15 16 18 21 22 20 21 23 24 27 26 27 0.9873 0.9647 1.8485 1.8474 1.7745 0.9652 0.9651 0.9772 0.9836 0.978 1.8097 0.9653 1.8581 0.9907 1.7601 1.7356 0.9884 1.8364 1.7654 1.7362 0.9849 0.9775 1.8609 1.8488 0.9786 0.9803 0.9845 0.9648 1.8153 0.978 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 8 11 11 11 12 16 12 16 16 14 20 23 20 23 23 14 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.904 102.6304 98.5276 129.9041 127.4465 85.7007 97.2483 98.1491 104.5144 118.5828 106.0649 115.1158 95.8214 109.6081 109.5208 106.3584 119.2517 117.9111 112.7796 109.8536 90.1023 110.0542 105.2192 101.4863 104.4463 95.5309 92.0299 104.6451 97.5066 103.8535 105.7472 125.9139 86.2315 106.491 109.5199 121.0037 99.1434 105.215 104.4035 167.2407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 7 7 9 13 9 17 13 17 13 22 1 1 7 7 9 13 9 17 13 17 13 22 2 6 8 11 12 14 16 18 20 21 23 27 2 6 8 11 12 14 16 18 20 21 23 27 7 17 19 9 25 15 15 22 19 19 22 25 7 17 19 9 25 15 15 22 19 19 22 25 12 4 4 5 2 1 8 7 9 2 2 4 12 4 4 5 2 1 8 7 9 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.901 183.5462 175.3933 173.231 172.7573 175.2557 168.3203 176.5443 174.4712 169.1529 178.125 190.612 178.2538 186.2678 170.1343 184.0155 181.9198 174.1748 175.9455 172.5594 188.1888 180.7132 186.7981 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 6 6 26 26 2 2 3 3 26 26 2 3 6 2 2 2 8 8 8 2 2 11 11 10 10 11 11 12 12 10 10 11 11 16 16 5 5 20 20 23 23 5 5 14 14 23 23 5 5 5 14 14 14 20 20 20 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 17 17 17 17 17 17 26 26 26 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 18 21 18 21 18 21 25 25 25 10 12 16 10 12 16 20 21 20 21 4 14 4 14 4 14 26 27 26 27 26 27 4 16 4 16 4 16 8 21 8 21 8 21 18 24 27 18 24 27 18 24 27 8 20 8 20 23 24 27 23 24 27 12 26 12 26 12 26 1 1 139.9387 -115.0645 -0.6023 104.3945 -86.4511 18.5457 -93.0721 -1.2305 142.6873 -125.4711 4.6103 96.452 26.9243 145.9481 -75.2249 90.8488 -19.4411 -131.1779 -171.2442 78.4659 -33.271 106.7257 0.9051 7.5823 -98.2383 73.4756 -172.74 -64.3759 49.4084 -166.9876 -53.2032 -100.4305 152.7617 20.6409 -86.1669 131.9727 25.1649 -66.5433 -176.9011 67.9127 -42.4451 164.1716 53.8138 150.7554 -109.2286 22.6094 122.6254 -87.891 12.125 111.4795 -25.6036 -159.6445 -124.1818 98.7351 -35.3058 -11.1491 -148.2322 77.727 -6.3393 -111.9326 98.1161 -7.4772 106.2425 -129.4003 -2.6304 11.6339 135.9911 -97.2389 106.1946 3.9854 1.4597 -100.7494 -123.9626 133.8282 -40.2165 68.1915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00045 0.00073 0.00092 0.00111 0.00150 0.00171 0.00185 0.00208 0.00263 0.00288 0.00343 0.00365 0.00430 0.00473 0.00479 0.00524 0.00566 0.00628 0.00671 0.00727 0.00759 0.00796 0.00820 0.00880 0.00904 0.00916 0.01007 0.01015 0.01036 0.01120 0.01131 0.01160 0.01192 0.01209 0.01277 0.01292 0.01391 0.01420 0.01504 0.01513 0.01552 0.01635 0.01674 0.01744 0.01785 0.01958 0.02013 0.03631 0.04170 0.04203 0.04368 0.04510 0.04803 0.05119 0.05287 0.05560 0.33034 0.33886 0.35742 0.41133 0.42174 0.43107 0.43742 0.43964 0.44415 0.45080 0.45761 0.47297 0.47792 0.52590 0.52698 0.52722 0.52827 0.52836 Angle between quadratic step and forces= 71.17 degrees. 1 2 3 0.00176198 0.00000364 0.00000000 0.00000994 0.00000271 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.86580 1.82304 3.49314 3.49115 3.35339 1.82404 1.82369 1.84659 1.85865 1.84811 3.41993 1.82415 3.51124 1.87221 3.32606 3.27985 1.86785 3.47026 3.33617 3.28103 1.86128 1.84727 3.51661 3.49369 1.84920 1.85250 1.86040 1.82314 3.43051 1.84818 1.85171 1.86583 1.79124 1.71963 2.26725 2.22436 1.49576 1.69730 1.71303 1.82412 2.06966 1.85118 2.00915 1.67240 1.91302 1.91150 1.85630 2.08134 2.05794 1.96837 1.91731 1.57258 1.92081 1.83642 1.77127 1.82293 1.66733 1.60622 1.82640 1.70181 1.81259 1.84564 2.19761 1.50502 1.85862 1.91148 2.11191 1.73038 1.83635 1.82219 2.91890 2.97293 2.93043 3.20349 3.06119 3.02345 3.01518 3.05879 2.93774 3.08128 3.04510 2.95228 3.10887 3.32681 3.11112 3.25099 2.96940 3.21168 3.17510 3.03992 3.07083 3.01173 3.28451 3.15404 3.26024 2.44239 -2.00826 -0.01051 1.82203 -1.50886 0.32368 -1.62442 -0.02148 2.49036 -2.18988 0.08047 1.68340 0.46992 2.54727 -1.31292 1.58561 -0.33931 -2.28949 -2.98878 1.36949 -0.58069 1.86272 0.01580 0.13234 -1.71458 1.28239 -3.01488 -1.12357 0.86234 -2.91448 -0.92857 -1.75284 2.66619 0.36025 -1.50390 2.30336 0.43921 -1.16140 -3.08751 1.18530 -0.74081 2.86533 0.93923 2.63118 -1.90640 0.39461 2.14022 -1.53399 0.21162 1.94568 -0.44687 -2.78632 -2.16738 1.72325 -0.61620 -0.19459 -2.58714 1.35659 -0.11064 -1.95359 1.71245 -0.13050 1.85428 -2.25846 -0.04591 0.20305 2.37349 -1.69714 1.85345 0.06956 0.02548 -1.75841 -2.16356 2.33574 -0.70191 1.19017 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00000 0.00051 -0.00049 -0.00155 0.00002 0.00001 0.00004 -0.00015 -0.00003 0.00208 0.00000 0.00064 0.00004 -0.00085 -0.00036 0.00010 0.00074 -0.00109 -0.00053 0.00015 0.00003 -0.00259 -0.00023 -0.00011 0.00016 0.00014 -0.00002 0.00051 0.00002 -0.00004 -0.00003 -0.00142 -0.00033 -0.00346 0.00388 0.00131 0.00125 0.00159 0.00003 -0.00039 -0.00000 -0.00132 -0.00007 0.00183 0.00011 0.00000 0.00236 -0.00343 0.00318 -0.00194 -0.00042 -0.00137 0.00006 -0.00028 -0.00012 0.00259 0.00044 -0.00082 -0.00239 -0.00000 -0.00040 0.00058 -0.00050 0.00017 0.00056 -0.00046 0.00037 -0.00153 0.00027 -0.00108 -0.00017 -0.00133 -0.00044 0.00055 -0.00041 -0.00060 -0.00029 -0.00058 -0.00034 0.00108 0.00095 -0.00008 -0.00055 -0.00121 0.00037 -0.00121 0.00064 -0.00045 -0.00020 -0.00015 0.00002 -0.00058 -0.00009 -0.00209 -0.00638 -0.00603 -0.00067 -0.00032 -0.00194 -0.00159 -0.00063 0.00010 0.00469 0.00541 -0.00058 0.00014 0.01038 0.01234 0.01162 0.00064 0.00103 0.00067 0.00211 0.00250 0.00214 0.00005 0.00095 -0.00193 -0.00103 -0.00116 -0.00278 -0.00124 -0.00286 -0.00190 -0.00352 0.00184 0.00184 0.00136 0.00135 0.00319 0.00318 -0.00420 -0.00360 0.00178 0.00238 0.00142 0.00202 0.00509 0.00234 -0.00060 -0.00335 0.00137 -0.00137 0.00217 0.00166 0.00185 -0.00262 -0.00313 -0.00294 0.00057 0.00006 0.00024 -0.00029 0.00088 -0.00034 0.00083 0.00209 0.00241 0.00162 -0.00059 -0.00027 -0.00107 0.00050 0.00001 0.00085 0.00036 0.00096 0.00047 -0.01074 -0.01218 0.00016 0.00000 0.00051 -0.00048 -0.00155 0.00002 0.00001 0.00004 -0.00015 -0.00003 0.00208 0.00000 0.00064 0.00004 -0.00085 -0.00036 0.00010 0.00074 -0.00109 -0.00053 0.00015 0.00003 -0.00259 -0.00024 -0.00011 0.00016 0.00014 -0.00002 0.00051 0.00002 -0.00004 -0.00004 -0.00142 -0.00033 -0.00346 0.00388 0.00132 0.00125 0.00159 0.00003 -0.00039 -0.00000 -0.00132 -0.00006 0.00183 0.00011 -0.00002 0.00235 -0.00343 0.00318 -0.00194 -0.00042 -0.00137 0.00006 -0.00028 -0.00012 0.00259 0.00044 -0.00083 -0.00239 -0.00000 -0.00040 0.00058 -0.00050 0.00017 0.00056 -0.00046 0.00037 -0.00154 0.00027 -0.00109 -0.00017 -0.00133 -0.00044 0.00054 -0.00041 -0.00060 -0.00029 -0.00058 -0.00034 0.00108 0.00095 -0.00008 -0.00056 -0.00121 0.00036 -0.00121 0.00064 -0.00045 -0.00020 -0.00015 0.00002 -0.00058 -0.00008 -0.00209 -0.00638 -0.00604 -0.00067 -0.00032 -0.00194 -0.00159 -0.00062 0.00010 0.00468 0.00540 -0.00059 0.00014 0.01038 0.01234 0.01162 0.00064 0.00103 0.00068 0.00211 0.00250 0.00215 0.00005 0.00094 -0.00192 -0.00103 -0.00116 -0.00278 -0.00124 -0.00286 -0.00190 -0.00352 0.00185 0.00184 0.00136 0.00135 0.00319 0.00318 -0.00420 -0.00360 0.00178 0.00238 0.00142 0.00202 0.00509 0.00234 -0.00060 -0.00335 0.00137 -0.00137 0.00217 0.00166 0.00184 -0.00262 -0.00312 -0.00294 0.00057 0.00006 0.00024 -0.00029 0.00088 -0.00034 0.00083 0.00209 0.00242 0.00162 -0.00059 -0.00027 -0.00107 0.00050 0.00001 0.00085 0.00036 0.00096 0.00048 -0.01074 -0.01219 1.86595 1.82304 3.49365 3.49067 3.35184 1.82405 1.82370 1.84663 1.85850 1.84808 3.42201 1.82415 3.51188 1.87225 3.32522 3.27949 1.86795 3.47100 3.33508 3.28050 1.86142 1.84730 3.51402 3.49345 1.84908 1.85265 1.86055 1.82312 3.43102 1.84821 1.85167 1.86579 1.78982 1.71930 2.26379 2.22824 1.49708 1.69855 1.71461 1.82415 2.06927 1.85118 2.00783 1.67234 1.91485 1.91161 1.85629 2.08369 2.05451 1.97155 1.91536 1.57216 1.91944 1.83648 1.77098 1.82281 1.66992 1.60666 1.82558 1.69942 1.81258 1.84524 2.19820 1.50453 1.85879 1.91205 2.11145 1.73075 1.83481 1.82246 2.91781 2.97276 2.92910 3.20305 3.06173 3.02304 3.01459 3.05850 2.93716 3.08094 3.04618 2.95323 3.10879 3.32625 3.10990 3.25135 2.96820 3.21232 3.17465 3.03972 3.07068 3.01176 3.28394 3.15396 3.25815 2.43601 -2.01429 -0.01118 1.82171 -1.51080 0.32209 -1.62504 -0.02138 2.49504 -2.18448 0.07988 1.68354 0.48030 2.55961 -1.30130 1.58625 -0.33828 -2.28881 -2.98666 1.37199 -0.57854 1.86276 0.01674 0.13041 -1.71561 1.28123 -3.01767 -1.12481 0.85948 -2.91638 -0.93209 -1.75100 2.66803 0.36161 -1.50254 2.30655 0.44239 -1.16560 -3.09111 1.18708 -0.73843 2.86676 0.94125 2.63627 -1.90405 0.39400 2.13687 -1.53261 0.21025 1.94785 -0.44520 -2.78448 -2.17000 1.72013 -0.61914 -0.19402 -2.58708 1.35683 -0.11094 -1.95271 1.71211 -0.12967 1.85637 -2.25605 -0.04429 0.20246 2.37322 -1.69821 1.85394 0.06957 0.02632 -1.75805 -2.16260 2.33622 -0.71265 1.17798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.006336 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.763555e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.0727551546 27 27 27 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) -0.0260925696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987337 0.000000 0.964710 1.568251 0.000000 6.503018 5.864701 7.310792 0.000000 6.261839 5.918206 7.216442 3.561066 0.000000 1.848490 2.278135 2.575949 6.563404 5.309157 0.000000 2.742626 1.774538 3.281302 4.656986 5.266577 3.473342 0.000000 2.974270 2.134662 3.667345 4.460413 4.494222 3.132010 0.983554 0.000000 3.924676 3.402215 4.582414 3.171800 4.895037 4.674076 2.824907 3.166542 0.000000 4.416913 3.927742 4.931859 3.639689 5.780988 5.412683 3.422057 3.940400 0.965298 0.000000 2.999208 2.144162 3.610434 3.959306 5.012254 3.803305 0.977980 1.551119 1.858067 2.469903 0.000000 3.372229 3.078734 4.072780 3.815593 4.888811 4.062243 3.031017 3.296552 0.990729 1.562894 2.192575 0.000000 5.351338 4.998651 6.305618 3.203743 0.965055 4.532736 4.397899 3.674596 4.009949 4.923559 4.107440 3.965388 0.000000 5.517196 5.082640 6.449764 2.257341 1.563849 5.010258 4.307368 3.745880 3.421752 4.266142 3.831458 3.538453 0.988423 0.000000 5.996838 5.472858 6.839890 0.965238 3.195074 5.992682 4.519750 4.302983 2.740434 3.298754 3.765657 3.184398 2.719299 1.736246 0.000000 5.228787 4.692573 6.023966 1.549498 3.723007 5.461981 3.803676 3.751617 1.760078 2.339220 2.957235 2.290146 3.031656 2.160033 0.984945 0.000000 2.811133 3.123844 3.548215 6.599943 4.817969 0.977172 4.016401 3.459211 5.137354 5.959677 4.336658 4.548689 4.160989 4.801127 6.020261 5.636162 0.000000 3.139122 3.444705 3.980236 6.110364 4.232622 1.545004 4.221816 3.658459 4.783109 5.622634 4.329042 4.127457 3.576126 4.205423 5.439584 5.117670 0.977533 0.000000 3.881488 3.372565 4.688905 4.759181 3.410435 3.057405 2.788286 1.809748 4.332807 5.249424 3.182747 4.301620 2.808648 3.323984 4.541585 4.332140 2.831999 2.990217 0.000000 4.312840 3.842304 5.202541 4.049017 2.456748 3.462671 3.187252 2.264563 4.042749 4.996301 3.297303 4.023944 1.836385 2.398931 3.772655 3.708013 3.152515 2.998224 0.978552 0.000000 3.338379 3.059729 4.157185 5.377893 3.761212 2.183663 3.034879 2.167880 4.528776 5.439219 3.445738 4.283430 3.118097 3.735264 5.009933 4.728394 1.860910 2.132468 0.980298 1.542053 0.000000 4.198886 4.381445 5.110114 5.166910 3.344623 3.155070 4.811719 4.299140 4.288176 5.104332 4.545308 3.612958 2.738547 3.204498 4.341919 4.190008 2.811530 1.848780 3.713733 3.210555 3.228647 0.000000 4.565502 4.538705 5.519856 4.396086 2.375522 3.565522 4.595378 3.983824 4.061531 4.942780 4.302482 3.587314 1.765428 2.297602 3.630330 3.629862 3.172641 2.318430 3.248452 2.549631 3.003933 0.984483 0.000000 5.040940 5.299879 5.916181 5.699715 3.646135 3.938498 5.770979 5.254633 5.044320 5.808031 5.469936 4.347169 3.245796 3.715715 4.834743 4.800582 3.510277 2.537953 4.564157 4.002860 4.074787 0.964763 1.561793 0.000000 2.809621 3.051717 3.519241 5.199090 5.240064 3.214253 3.838402 3.943165 2.720494 3.181577 3.324508 1.735622 4.343679 4.248629 4.412184 3.706714 3.703896 3.191324 4.565888 4.364972 4.170675 2.790451 3.240379 3.418054 0.000000 1.847439 2.220096 2.551662 5.650461 5.570461 2.513549 3.348702 3.510033 3.000568 3.481643 3.047621 2.123293 4.644578 4.658465 4.955063 4.199289 3.193583 2.925779 4.253179 4.265291 3.771585 3.123475 3.594115 3.862284 0.978017 0.000000 3.149852 3.387341 3.982554 5.034241 4.493530 2.966436 4.060176 3.922147 3.108346 3.751528 3.618635 2.205726 3.650854 3.705179 4.193328 3.665539 3.205128 2.504456 4.144217 3.830548 3.700274 1.815349 2.336454 2.455709 0.979884 1.547083 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6328,1.1344,.1043;2.0221,1.4132,-.6197;3.4004,1.7174,.0639;-3.808,.7855,-.7226;-2.4238,-2.4929,-.5909;2.539,-.71,.0245;.6598,1.6196,-1.7379;.4911,.6652,-1.9054;-1.1528,2.1363,.3663;-1.3123,3.0377,.6725;-.0193,1.8773,-1.083;-.5543,1.7206,1.0375;-1.855,-1.7348,-.4092;-2.4565,-.9637,-.2652;-3.3302,.4997,.0659;-2.5955,1.1471,.1719;2.2914,-1.6504,-.0714;1.5797,-1.7834,.5854;.3388,-1.1318,-2.0561;-.4732,-1.354,-1.5572;1.0645,-1.3737,-1.443;.0231,-1.804,1.5827;-.7117,-1.8617,.93;-.1884,-2.4265,2.2888;.6015,.8889,2.0299;1.3955,.9995,1.4696;.3752,-.0609,1.9472; 0.8198616 0.6483192 0.5663162 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= 306 RedAO= T EigKep= 2.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330746260079 -688.330746260 1 6.859662607378e+02 -2.849534425591e+03 8.641809038099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.92D+01 1.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.42D+00 1.43D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.48D-02 1.33D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D-05 5.98D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.16D-08 2.72D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.65D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.20D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.456 0.482 100.380 1.867 -0.632 95.766 94.984 1.417 93.556 1.653 -0.972 88.377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4523.500S Fri Sep 30 18:13:32 2022 -19.13022 -19.12965 -19.12931 -19.12791 -19.12488 -19.11506 -19.11241 -19.11202 -19.11157 -1.02951 -1.02193 -1.01996 -1.01441 -1.00661 -1.00383 -0.99869 -0.99585 -0.98715 -0.54559 -0.54224 -0.53888 -0.53706 -0.53076 -0.52460 -0.52276 -0.52096 -0.51704 -0.44623 -0.43190 -0.41888 -0.40736 -0.39945 -0.39211 -0.38593 -0.38240 -0.36566 -0.33242 -0.32989 -0.32792 -0.32587 -0.32357 -0.31840 -0.31691 -0.31506 -0.31060 0.00469 0.03948 0.04441 0.05914 0.07520 0.08338 0.09399 0.10069 0.10594 0.11812 0.12385 0.13163 0.13921 0.14794 0.14955 0.15316 0.15711 0.16944 0.17246 0.18333 0.18760 0.20007 0.20199 0.20782 0.21311 0.21936 0.22377 0.23322 0.24077 0.24473 0.25286 0.25369 0.25761 0.26364 0.26589 0.27329 0.27689 0.28090 0.28749 0.28842 0.29431 0.29761 0.30206 0.31237 0.33557 0.34447 0.36811 0.43666 0.44471 0.45231 0.46148 0.46840 0.48224 0.50427 0.51340 0.52883 0.53869 0.54436 0.55361 0.56036 0.56973 0.57010 0.59106 0.59967 0.60599 0.62040 0.63233 0.64459 0.65138 0.67234 0.67526 0.68698 0.93248 0.94322 0.95490 0.95574 0.97541 0.99678 1.00284 1.01446 1.02546 1.03253 1.04161 1.04437 1.05089 1.05705 1.05932 1.06574 1.07324 1.07873 1.08625 1.08803 1.09217 1.11083 1.11637 1.12506 1.13447 1.14938 1.16341 1.21599 1.22039 1.25412 1.25854 1.28249 1.29126 1.30474 1.31609 1.32519 1.32833 1.33912 1.36342 1.37591 1.37984 1.39290 1.40524 1.41265 1.43311 1.44540 1.45631 1.47078 1.48303 1.49630 1.50680 1.53623 1.54823 1.56587 1.58230 1.58870 1.59935 1.62437 1.62802 1.64164 1.65779 1.68114 1.71448 1.72714 1.72930 1.74987 1.75982 1.77563 1.80305 1.80724 1.81872 1.85101 2.01807 2.04194 2.04889 2.05130 2.05787 2.15510 2.23012 2.26179 2.28962 2.30459 2.33439 2.34664 2.35732 2.38074 2.39297 2.40535 2.43346 2.47258 2.52504 2.55251 2.57103 2.58713 2.61704 2.67190 2.69319 2.70330 2.71033 2.71821 2.72351 2.75925 2.77618 2.78633 2.80001 2.83289 2.85445 2.86571 3.07300 3.07443 3.08881 3.09273 3.09638 3.10124 3.10874 3.11388 3.12527 3.13728 3.14595 3.15468 3.15660 3.16180 3.17407 3.19114 3.21103 3.21509 3.28665 3.30392 3.31670 3.31791 3.32691 3.33886 3.35412 3.36153 3.40300 3.68138 3.68700 3.70811 3.71603 3.72136 3.73634 3.74238 3.75339 3.78263 3.90667 3.91146 3.91329 3.91940 3.93533 3.94109 3.94735 3.95904 3.95999 4.99511 5.00487 5.02069 5.02402 5.02819 5.03480 5.04995 5.07209 5.08562 5.35257 5.38854 5.39358 5.44118 5.44330 5.45375 5.47349 5.52478 5.54363 5.65030 5.65996 5.66252 5.66807 5.67572 5.68381 5.74151 5.76054 5.79257 49.87685 49.90918 49.91441 49.91802 49.92318 49.92789 49.93924 49.94478 49.97983 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 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 -0.780802 0.402052 0.360056 0.318691 0.346288 0.386273 -0.783991 0.401256 -0.750434 0.337555 0.383891 0.413225 -0.767794 0.429452 -0.737621 0.418420 -0.750620 0.376510 -0.777380 0.392272 0.366330 -0.759209 0.404589 0.354204 -0.751674 0.373941 0.394522 -0.00000 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 -0.018694 0.001156 0.000345 0.007947 -0.000509 0.012162 -0.018779 -0.000416 0.016789 -0.00000 -2.10540469e+00 3.76448332e-01 1.30245252e+00 1.02455895e+02 4.81807866e-01 1.00380398e+02 1.86719049e+00 -6.31828950e-01 9.57659574e+01 -7.5562 -5.4997 -0.0009 -0.0007 0.0004 10.8803 31.4727 52.8054 56.2036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3863 52.5793 56.0908 62.6719 67.3424 73.0555 78.5404 103.3085 166.0954 172.9811 174.3133 183.9184 186.9685 193.0527 205.0674 210.2908 220.8694 224.4834 228.1914 233.7337 245.2324 263.1580 266.9085 271.6793 284.6024 294.1896 391.8464 413.7633 445.3045 470.5994 479.9540 492.2577 537.9073 548.5717 564.4995 583.1309 631.7441 655.6966 690.3929 696.4264 719.3683 732.0025 745.4237 757.2102 788.3399 806.9364 864.0945 914.8434 1593.9886 1601.6981 1606.9238 1616.6032 1627.1909 1629.3971 1644.7630 1650.2967 1660.4715 3257.5333 3297.0128 3326.1915 3395.7126 3409.8936 3419.3114 3482.4845 3503.5061 3536.8330 3544.6721 3549.6681 3554.9248 3581.6483 3826.2312 3830.1011 3831.7003 3835.5940 3836.4191 5.4417 6.6351 6.3184 6.7604 6.8941 6.8327 6.6688 7.7099 1.8709 3.2274 4.2200 3.7385 4.1732 7.4195 4.5594 4.1333 5.4244 4.0380 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-0.000002372 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8186,.5392,.3072;2.2763,1.1221,-.2767;3.6813,.9607,.4009;-3.568,1.6106,-.2861;-2.8171,-1.7566,-1.1687;2.385,-1.1533,-.2962;.9852,1.8871,-1.2238;.6438,1.0696,-1.6511;-.7175,2.0847,1.0216;-.7096,2.8709,1.5816;.3603,2.0603,-.4917;-.2121,1.3907,1.5162;-2.1191,-1.1996,-.8028;-2.5682,-.4091,-.4151;-3.1581,1.0262,.3636;-2.317,1.4714,.6175;1.9681,-1.9643,-.6474;1.2387,-2.1529,-.0246;.1621,-.5473,-2.3059;-.6811,-.7555,-1.8552;.8252,-1.0838,-1.8228;-.303,-2.1834,.9954;-1.0302,-1.915,.3886;-.6321,-2.9361,1.5013;.7612,.1122,2.1722;1.5665,.2367,1.6314;.3633,-.7154,1.83; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8186,.5392,.3072;2.2763,1.1221,-.2767;3.6813,.9607,.4009;-3.568,1.6106,-.2861;-2.8171,-1.7566,-1.1687;2.385,-1.1534,-.2962;.9852,1.8871,-1.2238;.6438,1.0696,-1.6511;-.7175,2.0847,1.0216;-.7096,2.8709,1.5816;.3603,2.0603,-.4917;-.2121,1.3907,1.5162;-2.1191,-1.1996,-.8028;-2.5682,-.4091,-.4151;-3.1581,1.0262,.3636;-2.317,1.4714,.6175;1.9681,-1.9643,-.6474;1.2387,-2.1529,-.0246;.1621,-.5473,-2.3059;-.6811,-.7555,-1.8552;.8252,-1.0838,-1.8228;-.303,-2.1834,.9954;-1.0302,-1.915,.3886;-.6321,-2.9361,1.5013;.7612,.1122,2.1722;1.5665,.2367,1.6314;.3633,-.7154,1.83; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.0727551546 27 27 27 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) -0.0260925696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987337 0.000000 0.964710 1.568251 0.000000 6.503018 5.864701 7.310792 0.000000 6.261839 5.918206 7.216442 3.561066 0.000000 1.848490 2.278135 2.575949 6.563404 5.309157 0.000000 2.742626 1.774538 3.281302 4.656986 5.266577 3.473342 0.000000 2.974270 2.134662 3.667345 4.460413 4.494222 3.132010 0.983554 0.000000 3.924676 3.402215 4.582414 3.171800 4.895037 4.674076 2.824907 3.166542 0.000000 4.416913 3.927742 4.931859 3.639689 5.780988 5.412683 3.422057 3.940400 0.965298 0.000000 2.999208 2.144162 3.610434 3.959306 5.012254 3.803305 0.977980 1.551119 1.858067 2.469903 0.000000 3.372229 3.078734 4.072780 3.815593 4.888811 4.062243 3.031017 3.296552 0.990729 1.562894 2.192575 0.000000 5.351338 4.998651 6.305618 3.203743 0.965055 4.532736 4.397899 3.674596 4.009949 4.923559 4.107440 3.965388 0.000000 5.517196 5.082640 6.449764 2.257341 1.563849 5.010258 4.307368 3.745880 3.421752 4.266142 3.831458 3.538453 0.988423 0.000000 5.996838 5.472858 6.839890 0.965238 3.195074 5.992682 4.519750 4.302983 2.740434 3.298754 3.765657 3.184398 2.719299 1.736246 0.000000 5.228787 4.692573 6.023966 1.549498 3.723007 5.461981 3.803676 3.751617 1.760078 2.339220 2.957235 2.290146 3.031656 2.160033 0.984945 0.000000 2.811133 3.123844 3.548215 6.599943 4.817969 0.977172 4.016401 3.459211 5.137354 5.959677 4.336658 4.548689 4.160989 4.801127 6.020261 5.636162 0.000000 3.139122 3.444705 3.980236 6.110364 4.232622 1.545004 4.221816 3.658459 4.783109 5.622634 4.329042 4.127457 3.576126 4.205423 5.439584 5.117670 0.977533 0.000000 3.881488 3.372565 4.688905 4.759181 3.410435 3.057405 2.788286 1.809748 4.332807 5.249424 3.182747 4.301620 2.808648 3.323984 4.541585 4.332140 2.831999 2.990217 0.000000 4.312840 3.842304 5.202541 4.049017 2.456748 3.462671 3.187252 2.264563 4.042749 4.996301 3.297303 4.023944 1.836385 2.398931 3.772655 3.708013 3.152515 2.998224 0.978552 0.000000 3.338379 3.059729 4.157185 5.377893 3.761212 2.183663 3.034879 2.167880 4.528776 5.439219 3.445738 4.283430 3.118097 3.735264 5.009933 4.728394 1.860910 2.132468 0.980298 1.542053 0.000000 4.198886 4.381445 5.110114 5.166910 3.344623 3.155070 4.811719 4.299140 4.288176 5.104332 4.545308 3.612958 2.738547 3.204498 4.341919 4.190008 2.811530 1.848780 3.713733 3.210555 3.228647 0.000000 4.565502 4.538705 5.519856 4.396086 2.375522 3.565522 4.595378 3.983824 4.061531 4.942780 4.302482 3.587314 1.765428 2.297602 3.630330 3.629862 3.172641 2.318430 3.248452 2.549631 3.003933 0.984483 0.000000 5.040940 5.299879 5.916181 5.699715 3.646135 3.938498 5.770979 5.254633 5.044320 5.808031 5.469936 4.347169 3.245796 3.715715 4.834743 4.800582 3.510277 2.537953 4.564157 4.002860 4.074787 0.964763 1.561793 0.000000 2.809621 3.051717 3.519241 5.199090 5.240064 3.214253 3.838402 3.943165 2.720494 3.181577 3.324508 1.735622 4.343679 4.248629 4.412184 3.706714 3.703896 3.191324 4.565888 4.364972 4.170675 2.790451 3.240379 3.418054 0.000000 1.847439 2.220096 2.551662 5.650461 5.570461 2.513549 3.348702 3.510033 3.000568 3.481643 3.047621 2.123293 4.644578 4.658465 4.955063 4.199289 3.193583 2.925779 4.253179 4.265291 3.771585 3.123475 3.594115 3.862284 0.978017 0.000000 3.149852 3.387341 3.982554 5.034241 4.493530 2.966436 4.060176 3.922147 3.108346 3.751528 3.618635 2.205726 3.650854 3.705179 4.193328 3.665539 3.205128 2.504456 4.144217 3.830548 3.700274 1.815349 2.336454 2.455709 0.979884 1.547083 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6328,1.1344,.1043;2.0221,1.4132,-.6197;3.4004,1.7174,.0639;-3.808,.7855,-.7226;-2.4238,-2.4929,-.5909;2.539,-.71,.0245;.6598,1.6196,-1.7379;.4911,.6652,-1.9054;-1.1528,2.1363,.3663;-1.3123,3.0377,.6725;-.0193,1.8773,-1.083;-.5543,1.7206,1.0375;-1.855,-1.7348,-.4092;-2.4565,-.9637,-.2652;-3.3302,.4997,.0659;-2.5955,1.1471,.1719;2.2914,-1.6504,-.0714;1.5797,-1.7834,.5854;.3388,-1.1318,-2.0561;-.4732,-1.354,-1.5572;1.0645,-1.3737,-1.443;.0231,-1.804,1.5827;-.7117,-1.8617,.93;-.1884,-2.4265,2.2888;.6015,.8889,2.0299;1.3955,.9995,1.4696;.3752,-.0609,1.9472; 0.8198616 0.6483192 0.5663162 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= 306 RedAO= T EigKep= 2.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330746260109 -688.330746260 1 6.859662651141e+02 -2.849534426810e+03 8.641809006520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT77.800S Fri Sep 30 18:13:42 2022 -19.13022 -19.12965 -19.12931 -19.12791 -19.12488 -19.11506 -19.11241 -19.11202 -19.11157 -1.02951 -1.02193 -1.01996 -1.01441 -1.00661 -1.00383 -0.99869 -0.99585 -0.98715 -0.54559 -0.54224 -0.53888 -0.53706 -0.53076 -0.52460 -0.52276 -0.52096 -0.51704 -0.44623 -0.43190 -0.41888 -0.40736 -0.39945 -0.39211 -0.38593 -0.38240 -0.36566 -0.33242 -0.32989 -0.32792 -0.32587 -0.32357 -0.31840 -0.31691 -0.31506 -0.31060 0.00469 0.03948 0.04441 0.05914 0.07520 0.08338 0.09399 0.10069 0.10594 0.11812 0.12385 0.13163 0.13921 0.14794 0.14955 0.15316 0.15711 0.16944 0.17246 0.18333 0.18760 0.20007 0.20199 0.20782 0.21311 0.21936 0.22377 0.23322 0.24077 0.24473 0.25286 0.25369 0.25761 0.26364 0.26589 0.27329 0.27689 0.28090 0.28749 0.28842 0.29431 0.29761 0.30206 0.31237 0.33557 0.34447 0.36811 0.43666 0.44471 0.45231 0.46148 0.46840 0.48224 0.50427 0.51340 0.52883 0.53869 0.54436 0.55361 0.56035 0.56973 0.57010 0.59106 0.59967 0.60599 0.62040 0.63233 0.64459 0.65138 0.67234 0.67526 0.68698 0.93248 0.94322 0.95490 0.95574 0.97541 0.99678 1.00284 1.01446 1.02546 1.03253 1.04161 1.04437 1.05089 1.05705 1.05932 1.06574 1.07324 1.07873 1.08625 1.08803 1.09217 1.11083 1.11637 1.12506 1.13447 1.14938 1.16341 1.21599 1.22039 1.25412 1.25854 1.28249 1.29126 1.30474 1.31609 1.32519 1.32833 1.33912 1.36342 1.37591 1.37984 1.39290 1.40524 1.41265 1.43311 1.44540 1.45631 1.47078 1.48303 1.49630 1.50680 1.53623 1.54823 1.56587 1.58230 1.58870 1.59935 1.62437 1.62802 1.64164 1.65779 1.68114 1.71448 1.72714 1.72930 1.74987 1.75982 1.77563 1.80305 1.80724 1.81872 1.85101 2.01807 2.04194 2.04889 2.05130 2.05787 2.15510 2.23012 2.26179 2.28962 2.30459 2.33439 2.34664 2.35732 2.38074 2.39297 2.40535 2.43346 2.47258 2.52504 2.55251 2.57103 2.58713 2.61704 2.67190 2.69319 2.70330 2.71033 2.71821 2.72351 2.75925 2.77618 2.78633 2.80001 2.83289 2.85445 2.86571 3.07300 3.07443 3.08881 3.09273 3.09638 3.10124 3.10874 3.11388 3.12527 3.13728 3.14595 3.15468 3.15660 3.16180 3.17407 3.19114 3.21103 3.21509 3.28665 3.30392 3.31670 3.31791 3.32691 3.33886 3.35412 3.36153 3.40300 3.68138 3.68700 3.70811 3.71603 3.72136 3.73634 3.74238 3.75339 3.78263 3.90667 3.91146 3.91329 3.91940 3.93533 3.94109 3.94735 3.95904 3.95999 4.99511 5.00487 5.02069 5.02402 5.02819 5.03480 5.04995 5.07209 5.08562 5.35257 5.38854 5.39358 5.44118 5.44330 5.45375 5.47349 5.52478 5.54363 5.65030 5.65996 5.66252 5.66807 5.67572 5.68381 5.74151 5.76054 5.79258 49.87685 49.90918 49.91441 49.91802 49.92318 49.92789 49.93924 49.94478 49.97983 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 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 -0.780802 0.402052 0.360056 0.318691 0.346288 0.386272 -0.783991 0.401256 -0.750434 0.337555 0.383891 0.413225 -0.767794 0.429452 -0.737621 0.418420 -0.750620 0.376510 -0.777381 0.392272 0.366330 -0.759210 0.404589 0.354205 -0.751674 0.373940 0.394522 -0.00000 -5.3514 0.9568 3.3105 6.3649 -52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919 6.5392 11.5279 -18.0671 13.1448 8.3058 -5.4919 -14.2191 11.8410 33.2918 -47.3707 36.8730 -29.3747 -20.1375 -24.0670 35.4477 -1.7124 -1104.3607 -694.1756 -765.4230 167.2004 127.7042 71.0517 3.6903 7.2451 -72.5472 -277.0522 -309.0464 -257.5217 -6.8491 10.7894 -6.7015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307463 RMSD=1.674e-09 Dipole=-2.0097989,0.3522771,1.4517009 Quadrupole=8.4618371,6.1629675,-14.6248046,7.7898319,8.1176491,0.8720772 PG=C01 [X(H18O9)] 0 2.8186398866 0.5392386643 0.3072021365 0 2.2762931064 1.1221062567 -0.2767147299 0 3.6813460185 0.9606898785 0.4009146407 0 -3.5680202557 1.6106006065 -0.2860963227 0 -2.8170711058 -1.7566240076 -1.1687410254 0 2.3850246711 -1.1533495614 -0.2961534718 0 0.9852050999 1.8870689817 -1.2237669269 0 0.6437932335 1.0696394982 -1.6511134012 0 -0.7175076102 2.084660968 1.0216346249 0 -0.7095894183 2.8708802499 1.5816312411 0 0.3602908142 2.0602687632 -0.4916957332 0 -0.2120881934 1.3907306109 1.5161602816 0 -2.1190663681 -1.1996474842 -0.8028213682 0 -2.5682259552 -0.409141789 -0.4150896938 0 -3.1581287645 1.0261877467 0.3636225733 0 -2.3170242151 1.4713655658 0.6175443141 0 1.9681032299 -1.9643182635 -0.6473973187 0 1.2386561283 -2.1529096923 -0.0245725949 0 0.1621008676 -0.5472815469 -2.3058844887 0 -0.6811346827 -0.7555121601 -1.855154302 0 0.8252188226 -1.0838052122 -1.8227680896 0 -0.3029728726 -2.1833512457 0.9954480454 0 -1.0302292934 -1.9150223704 0.3885676328 0 -0.6320761573 -2.9360773576 1.5012754282 0 0.7611616065 0.1121658604 2.1722389146 0 1.5664873611 0.2367147127 1.63144732 0 0.3633297529 -0.7153578478 1.8300299354 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8186,.5392,.3072;2.2763,1.1221,-.2767;3.6813,.9607,.4009;-3.568,1.6106,-.2861;-2.8171,-1.7566,-1.1687;2.385,-1.1534,-.2962;.9852,1.8871,-1.2238;.6438,1.0696,-1.6511;-.7175,2.0847,1.0216;-.7096,2.8709,1.5816;.3603,2.0603,-.4917;-.2121,1.3907,1.5162;-2.1191,-1.1996,-.8028;-2.5682,-.4091,-.4151;-3.1581,1.0262,.3636;-2.317,1.4714,.6175;1.9681,-1.9643,-.6474;1.2387,-2.1529,-.0246;.1621,-.5473,-2.3059;-.6811,-.7555,-1.8552;.8252,-1.0838,-1.8228;-.303,-2.1834,.9954;-1.0302,-1.915,.3886;-.6321,-2.9361,1.5013;.7612,.1122,2.1722;1.5665,.2367,1.6314;.3633,-.7154,1.83; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.0727551546 27 27 27 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) -0.0260925696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987337 0.000000 0.964710 1.568251 0.000000 6.503018 5.864701 7.310792 0.000000 6.261839 5.918206 7.216442 3.561066 0.000000 1.848490 2.278135 2.575949 6.563404 5.309157 0.000000 2.742626 1.774538 3.281302 4.656986 5.266577 3.473342 0.000000 2.974270 2.134662 3.667345 4.460413 4.494222 3.132010 0.983554 0.000000 3.924676 3.402215 4.582414 3.171800 4.895037 4.674076 2.824907 3.166542 0.000000 4.416913 3.927742 4.931859 3.639689 5.780988 5.412683 3.422057 3.940400 0.965298 0.000000 2.999208 2.144162 3.610434 3.959306 5.012254 3.803305 0.977980 1.551119 1.858067 2.469903 0.000000 3.372229 3.078734 4.072780 3.815593 4.888811 4.062243 3.031017 3.296552 0.990729 1.562894 2.192575 0.000000 5.351338 4.998651 6.305618 3.203743 0.965055 4.532736 4.397899 3.674596 4.009949 4.923559 4.107440 3.965388 0.000000 5.517196 5.082640 6.449764 2.257341 1.563849 5.010258 4.307368 3.745880 3.421752 4.266142 3.831458 3.538453 0.988423 0.000000 5.996838 5.472858 6.839890 0.965238 3.195074 5.992682 4.519750 4.302983 2.740434 3.298754 3.765657 3.184398 2.719299 1.736246 0.000000 5.228787 4.692573 6.023966 1.549498 3.723007 5.461981 3.803676 3.751617 1.760078 2.339220 2.957235 2.290146 3.031656 2.160033 0.984945 0.000000 2.811133 3.123844 3.548215 6.599943 4.817969 0.977172 4.016401 3.459211 5.137354 5.959677 4.336658 4.548689 4.160989 4.801127 6.020261 5.636162 0.000000 3.139122 3.444705 3.980236 6.110364 4.232622 1.545004 4.221816 3.658459 4.783109 5.622634 4.329042 4.127457 3.576126 4.205423 5.439584 5.117670 0.977533 0.000000 3.881488 3.372565 4.688905 4.759181 3.410435 3.057405 2.788286 1.809748 4.332807 5.249424 3.182747 4.301620 2.808648 3.323984 4.541585 4.332140 2.831999 2.990217 0.000000 4.312840 3.842304 5.202541 4.049017 2.456748 3.462671 3.187252 2.264563 4.042749 4.996301 3.297303 4.023944 1.836385 2.398931 3.772655 3.708013 3.152515 2.998224 0.978552 0.000000 3.338379 3.059729 4.157185 5.377893 3.761212 2.183663 3.034879 2.167880 4.528776 5.439219 3.445738 4.283430 3.118097 3.735264 5.009933 4.728394 1.860910 2.132468 0.980298 1.542053 0.000000 4.198886 4.381445 5.110114 5.166910 3.344623 3.155070 4.811719 4.299140 4.288176 5.104332 4.545308 3.612958 2.738547 3.204498 4.341919 4.190008 2.811530 1.848780 3.713733 3.210555 3.228647 0.000000 4.565502 4.538705 5.519856 4.396086 2.375522 3.565522 4.595378 3.983824 4.061531 4.942780 4.302482 3.587314 1.765428 2.297602 3.630330 3.629862 3.172641 2.318430 3.248452 2.549631 3.003933 0.984483 0.000000 5.040940 5.299879 5.916181 5.699715 3.646135 3.938498 5.770979 5.254633 5.044320 5.808031 5.469936 4.347169 3.245796 3.715715 4.834743 4.800582 3.510277 2.537953 4.564157 4.002860 4.074787 0.964763 1.561793 0.000000 2.809621 3.051717 3.519241 5.199090 5.240064 3.214253 3.838402 3.943165 2.720494 3.181577 3.324508 1.735622 4.343679 4.248629 4.412184 3.706714 3.703896 3.191324 4.565888 4.364972 4.170675 2.790451 3.240379 3.418054 0.000000 1.847439 2.220096 2.551662 5.650461 5.570461 2.513549 3.348702 3.510033 3.000568 3.481643 3.047621 2.123293 4.644578 4.658465 4.955063 4.199289 3.193583 2.925779 4.253179 4.265291 3.771585 3.123475 3.594115 3.862284 0.978017 0.000000 3.149852 3.387341 3.982554 5.034241 4.493530 2.966436 4.060176 3.922147 3.108346 3.751528 3.618635 2.205726 3.650854 3.705179 4.193328 3.665539 3.205128 2.504456 4.144217 3.830548 3.700274 1.815349 2.336454 2.455709 0.979884 1.547083 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6328,1.1344,.1043;2.0221,1.4132,-.6197;3.4004,1.7174,.0639;-3.808,.7855,-.7226;-2.4238,-2.4929,-.5909;2.539,-.71,.0245;.6598,1.6196,-1.7379;.4911,.6652,-1.9054;-1.1528,2.1363,.3663;-1.3123,3.0377,.6725;-.0193,1.8773,-1.083;-.5543,1.7206,1.0375;-1.855,-1.7348,-.4092;-2.4565,-.9637,-.2652;-3.3302,.4997,.0659;-2.5955,1.1471,.1719;2.2914,-1.6504,-.0714;1.5797,-1.7834,.5854;.3388,-1.1318,-2.0561;-.4732,-1.354,-1.5572;1.0645,-1.3737,-1.443;.0231,-1.804,1.5827;-.7117,-1.8617,.93;-.1884,-2.4265,2.2888;.6015,.8889,2.0299;1.3955,.9995,1.4696;.3752,-.0609,1.9472; 0.8198616 0.6483192 0.5663162 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= 306 RedAO= T EigKep= 2.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330746260109 -688.330746260 1 6.859662651141e+02 -2.849534426810e+03 8.641809006520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.7585 159.81 0.0212 0.000 45 46 0.69138 -688.045627854 2 Singlet-A 7.8663 157.61 0.0259 0.000 42 46 -0.20735 44 46 0.65511 3 Singlet-A 7.8978 156.99 0.0223 0.000 43 46 0.68254 4 Singlet-A 7.9400 156.15 0.1126 0.000 42 46 0.64862 44 46 0.19941 5 Singlet-A 8.0167 154.66 0.0547 0.000 41 46 0.66107 41 47 0.15348 6 Singlet-A 8.0748 153.54 0.0277 0.000 39 46 -0.14237 40 46 0.64987 7 Singlet-A 8.1317 152.47 0.0419 0.000 37 46 0.11251 38 46 0.14142 39 46 0.63825 40 46 0.11063 40 47 -0.11153 8 Singlet-A 8.2068 151.08 0.0369 0.000 38 46 0.64781 40 46 -0.11267 40 47 0.11452 9 Singlet-A 8.2786 149.76 0.2510 0.000 37 46 0.65698 39 46 -0.11546 10 Singlet-A 8.7894 141.06 0.0016 0.000 45 47 0.68695 11 Singlet-A 8.8843 139.55 0.0286 0.000 44 46 0.10093 44 47 0.65175 45 48 0.11817 12 Singlet-A 8.9443 138.62 0.0065 0.000 43 47 -0.13151 45 48 0.65179 13 Singlet-A 8.9477 138.57 0.0204 0.000 43 47 0.65978 45 48 0.12008 14 Singlet-A 8.9770 138.11 0.0104 0.000 39 47 -0.10423 40 47 -0.13535 42 47 0.62865 44 47 0.11418 15 Singlet-A 9.0245 137.39 0.0064 0.000 36 46 0.10006 39 48 0.10109 41 46 -0.16263 41 47 0.43376 41 48 0.23009 42 48 0.11400 43 48 -0.19502 44 48 -0.31073 16 Singlet-A 9.0465 137.05 0.0321 0.000 38 47 -0.19278 39 46 0.11393 39 47 0.21965 40 47 0.43461 40 48 -0.11335 41 47 0.11841 42 47 0.20320 42 48 -0.17923 44 47 -0.10621 44 48 0.10906 17 Singlet-A 9.0501 137.00 0.0146 0.000 39 47 -0.14370 40 47 -0.11928 41 47 0.27032 41 48 0.11071 42 47 -0.12287 42 48 -0.25604 44 48 0.46292 18 Singlet-A 9.0872 136.44 0.0123 0.000 36 46 -0.21274 41 47 0.14194 42 48 0.55884 44 48 0.26911 19 Singlet-A 9.1052 136.17 0.0044 0.000 40 47 0.11835 41 47 0.13915 43 48 0.57969 44 48 -0.19530 20 Singlet-A 9.1544 135.44 0.0085 0.000 36 46 0.12672 37 47 0.13952 38 47 -0.16660 38 48 0.14929 39 47 0.28276 39 48 -0.14369 40 46 0.13272 40 47 -0.16055 40 48 0.32394 41 48 0.25827 45 49 0.11738 PT3722.500S Fri Sep 30 18:21:29 2022 -19.13022 -19.12965 -19.12931 -19.12791 -19.12488 -19.11506 -19.11241 -19.11202 -19.11157 -1.02951 -1.02193 -1.01996 -1.01441 -1.00661 -1.00383 -0.99869 -0.99585 -0.98715 -0.54559 -0.54224 -0.53888 -0.53706 -0.53076 -0.52460 -0.52276 -0.52096 -0.51704 -0.44623 -0.43190 -0.41888 -0.40736 -0.39945 -0.39211 -0.38593 -0.38240 -0.36566 -0.33242 -0.32989 -0.32792 -0.32587 -0.32357 -0.31840 -0.31691 -0.31506 -0.31060 0.00469 0.03948 0.04441 0.05914 0.07520 0.08338 0.09399 0.10069 0.10594 0.11812 0.12385 0.13163 0.13921 0.14794 0.14955 0.15316 0.15711 0.16944 0.17246 0.18333 0.18760 0.20007 0.20199 0.20782 0.21311 0.21936 0.22377 0.23322 0.24077 0.24473 0.25286 0.25369 0.25761 0.26364 0.26589 0.27329 0.27689 0.28090 0.28749 0.28842 0.29431 0.29761 0.30206 0.31237 0.33557 0.34447 0.36811 0.43666 0.44471 0.45231 0.46148 0.46840 0.48224 0.50427 0.51340 0.52883 0.53869 0.54436 0.55361 0.56035 0.56973 0.57010 0.59106 0.59967 0.60599 0.62040 0.63233 0.64459 0.65138 0.67234 0.67526 0.68698 0.93248 0.94322 0.95490 0.95574 0.97541 0.99678 1.00284 1.01446 1.02546 1.03253 1.04161 1.04437 1.05089 1.05705 1.05932 1.06574 1.07324 1.07873 1.08625 1.08803 1.09217 1.11083 1.11637 1.12506 1.13447 1.14938 1.16341 1.21599 1.22039 1.25412 1.25854 1.28249 1.29126 1.30474 1.31609 1.32519 1.32833 1.33912 1.36342 1.37591 1.37984 1.39290 1.40524 1.41265 1.43311 1.44540 1.45631 1.47078 1.48303 1.49630 1.50680 1.53623 1.54823 1.56587 1.58230 1.58870 1.59935 1.62437 1.62802 1.64164 1.65779 1.68114 1.71448 1.72714 1.72930 1.74987 1.75982 1.77563 1.80305 1.80724 1.81872 1.85101 2.01807 2.04194 2.04889 2.05130 2.05787 2.15510 2.23012 2.26179 2.28962 2.30459 2.33439 2.34664 2.35732 2.38074 2.39297 2.40535 2.43346 2.47258 2.52504 2.55251 2.57103 2.58713 2.61704 2.67190 2.69319 2.70330 2.71033 2.71821 2.72351 2.75925 2.77618 2.78633 2.80001 2.83289 2.85445 2.86571 3.07300 3.07443 3.08881 3.09273 3.09638 3.10124 3.10874 3.11388 3.12527 3.13728 3.14595 3.15468 3.15660 3.16180 3.17407 3.19114 3.21103 3.21509 3.28665 3.30392 3.31670 3.31791 3.32691 3.33886 3.35412 3.36153 3.40300 3.68138 3.68700 3.70811 3.71603 3.72136 3.73634 3.74238 3.75339 3.78263 3.90667 3.91146 3.91329 3.91940 3.93533 3.94109 3.94735 3.95904 3.95999 4.99511 5.00487 5.02069 5.02402 5.02819 5.03480 5.04995 5.07209 5.08562 5.35257 5.38854 5.39358 5.44118 5.44330 5.45375 5.47349 5.52478 5.54363 5.65030 5.65996 5.66252 5.66807 5.67572 5.68381 5.74151 5.76054 5.79258 49.87685 49.90918 49.91441 49.91802 49.92318 49.92789 49.93924 49.94478 49.97983 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 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 -0.780802 0.402052 0.360056 0.318691 0.346288 0.386272 -0.783991 0.401256 -0.750434 0.337555 0.383891 0.413225 -0.767794 0.429452 -0.737621 0.418420 -0.750620 0.376510 -0.777381 0.392272 0.366330 -0.759210 0.404589 0.354205 -0.751674 0.373940 0.394522 -0.00000 -5.3514 0.9568 3.3105 6.3649 -52.6636 -47.6749 -77.2698 13.1448 8.3058 -5.4919 6.5392 11.5279 -18.0671 13.1448 8.3058 -5.4919 -14.2191 11.8410 33.2918 -47.3707 36.8730 -29.3747 -20.1375 -24.0670 35.4477 -1.7124 -1104.3607 -694.1756 -765.4230 167.2004 127.7042 71.0517 3.6903 7.2451 -72.5472 -277.0522 -309.0464 -257.5217 -6.8491 10.7894 -6.7015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307463 RMSD=1.674e-09 PG=C01 [X(H18O9)] 0 2.8186398866 0.5392386643 0.3072021365 0 2.2762931064 1.1221062567 -0.2767147299 0 3.6813460185 0.9606898785 0.4009146407 0 -3.5680202557 1.6106006065 -0.2860963227 0 -2.8170711058 -1.7566240076 -1.1687410254 0 2.3850246711 -1.1533495614 -0.2961534718 0 0.9852050999 1.8870689817 -1.2237669269 0 0.6437932335 1.0696394982 -1.6511134012 0 -0.7175076102 2.084660968 1.0216346249 0 -0.7095894183 2.8708802499 1.5816312411 0 0.3602908142 2.0602687632 -0.4916957332 0 -0.2120881934 1.3907306109 1.5161602816 0 -2.1190663681 -1.1996474842 -0.8028213682 0 -2.5682259552 -0.409141789 -0.4150896938 0 -3.1581287645 1.0261877467 0.3636225733 0 -2.3170242151 1.4713655658 0.6175443141 0 1.9681032299 -1.9643182635 -0.6473973187 0 1.2386561283 -2.1529096923 -0.0245725949 0 0.1621008676 -0.5472815469 -2.3058844887 0 -0.6811346827 -0.7555121601 -1.855154302 0 0.8252188226 -1.0838052122 -1.8227680896 0 -0.3029728726 -2.1833512457 0.9954480454 0 -1.0302292934 -1.9150223704 0.3885676328 0 -0.6320761573 -2.9360773576 1.5012754282 0 0.7611616065 0.1121658604 2.1722389146 0 1.5664873611 0.2367147127 1.63144732 0 0.3633297529 -0.7153578478 1.8300299354 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8186,.5392,.3072;2.2763,1.1221,-.2767;3.6813,.9607,.4009;-3.568,1.6106,-.2861;-2.8171,-1.7566,-1.1687;2.385,-1.1534,-.2962;.9852,1.8871,-1.2238;.6438,1.0696,-1.6511;-.7175,2.0847,1.0216;-.7096,2.8709,1.5816;.3603,2.0603,-.4917;-.2121,1.3907,1.5162;-2.1191,-1.1996,-.8028;-2.5682,-.4091,-.4151;-3.1581,1.0262,.3636;-2.317,1.4714,.6175;1.9681,-1.9643,-.6474;1.2387,-2.1529,-.0246;.1621,-.5473,-2.3059;-.6811,-.7555,-1.8552;.8252,-1.0838,-1.8228;-.303,-2.1834,.9954;-1.0302,-1.915,.3886;-.6321,-2.9361,1.5013;.7612,.1122,2.1722;1.5665,.2367,1.6314;.3633,-.7154,1.83; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.0727551546 27 27 27 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) -0.0260925696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987337 0.000000 0.964710 1.568251 0.000000 6.503018 5.864701 7.310792 0.000000 6.261839 5.918206 7.216442 3.561066 0.000000 1.848490 2.278135 2.575949 6.563404 5.309157 0.000000 2.742626 1.774538 3.281302 4.656986 5.266577 3.473342 0.000000 2.974270 2.134662 3.667345 4.460413 4.494222 3.132010 0.983554 0.000000 3.924676 3.402215 4.582414 3.171800 4.895037 4.674076 2.824907 3.166542 0.000000 4.416913 3.927742 4.931859 3.639689 5.780988 5.412683 3.422057 3.940400 0.965298 0.000000 2.999208 2.144162 3.610434 3.959306 5.012254 3.803305 0.977980 1.551119 1.858067 2.469903 0.000000 3.372229 3.078734 4.072780 3.815593 4.888811 4.062243 3.031017 3.296552 0.990729 1.562894 2.192575 0.000000 5.351338 4.998651 6.305618 3.203743 0.965055 4.532736 4.397899 3.674596 4.009949 4.923559 4.107440 3.965388 0.000000 5.517196 5.082640 6.449764 2.257341 1.563849 5.010258 4.307368 3.745880 3.421752 4.266142 3.831458 3.538453 0.988423 0.000000 5.996838 5.472858 6.839890 0.965238 3.195074 5.992682 4.519750 4.302983 2.740434 3.298754 3.765657 3.184398 2.719299 1.736246 0.000000 5.228787 4.692573 6.023966 1.549498 3.723007 5.461981 3.803676 3.751617 1.760078 2.339220 2.957235 2.290146 3.031656 2.160033 0.984945 0.000000 2.811133 3.123844 3.548215 6.599943 4.817969 0.977172 4.016401 3.459211 5.137354 5.959677 4.336658 4.548689 4.160989 4.801127 6.020261 5.636162 0.000000 3.139122 3.444705 3.980236 6.110364 4.232622 1.545004 4.221816 3.658459 4.783109 5.622634 4.329042 4.127457 3.576126 4.205423 5.439584 5.117670 0.977533 0.000000 3.881488 3.372565 4.688905 4.759181 3.410435 3.057405 2.788286 1.809748 4.332807 5.249424 3.182747 4.301620 2.808648 3.323984 4.541585 4.332140 2.831999 2.990217 0.000000 4.312840 3.842304 5.202541 4.049017 2.456748 3.462671 3.187252 2.264563 4.042749 4.996301 3.297303 4.023944 1.836385 2.398931 3.772655 3.708013 3.152515 2.998224 0.978552 0.000000 3.338379 3.059729 4.157185 5.377893 3.761212 2.183663 3.034879 2.167880 4.528776 5.439219 3.445738 4.283430 3.118097 3.735264 5.009933 4.728394 1.860910 2.132468 0.980298 1.542053 0.000000 4.198886 4.381445 5.110114 5.166910 3.344623 3.155070 4.811719 4.299140 4.288176 5.104332 4.545308 3.612958 2.738547 3.204498 4.341919 4.190008 2.811530 1.848780 3.713733 3.210555 3.228647 0.000000 4.565502 4.538705 5.519856 4.396086 2.375522 3.565522 4.595378 3.983824 4.061531 4.942780 4.302482 3.587314 1.765428 2.297602 3.630330 3.629862 3.172641 2.318430 3.248452 2.549631 3.003933 0.984483 0.000000 5.040940 5.299879 5.916181 5.699715 3.646135 3.938498 5.770979 5.254633 5.044320 5.808031 5.469936 4.347169 3.245796 3.715715 4.834743 4.800582 3.510277 2.537953 4.564157 4.002860 4.074787 0.964763 1.561793 0.000000 2.809621 3.051717 3.519241 5.199090 5.240064 3.214253 3.838402 3.943165 2.720494 3.181577 3.324508 1.735622 4.343679 4.248629 4.412184 3.706714 3.703896 3.191324 4.565888 4.364972 4.170675 2.790451 3.240379 3.418054 0.000000 1.847439 2.220096 2.551662 5.650461 5.570461 2.513549 3.348702 3.510033 3.000568 3.481643 3.047621 2.123293 4.644578 4.658465 4.955063 4.199289 3.193583 2.925779 4.253179 4.265291 3.771585 3.123475 3.594115 3.862284 0.978017 0.000000 3.149852 3.387341 3.982554 5.034241 4.493530 2.966436 4.060176 3.922147 3.108346 3.751528 3.618635 2.205726 3.650854 3.705179 4.193328 3.665539 3.205128 2.504456 4.144217 3.830548 3.700274 1.815349 2.336454 2.455709 0.979884 1.547083 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6328,1.1344,.1043;2.0221,1.4132,-.6197;3.4004,1.7174,.0639;-3.808,.7855,-.7226;-2.4238,-2.4929,-.5909;2.539,-.71,.0245;.6598,1.6196,-1.7379;.4911,.6652,-1.9054;-1.1528,2.1363,.3663;-1.3123,3.0377,.6725;-.0193,1.8773,-1.083;-.5543,1.7206,1.0375;-1.855,-1.7348,-.4092;-2.4565,-.9637,-.2652;-3.3302,.4997,.0659;-2.5955,1.1471,.1719;2.2914,-1.6504,-.0714;1.5797,-1.7834,.5854;.3388,-1.1318,-2.0561;-.4732,-1.354,-1.5572;1.0645,-1.3737,-1.443;.0231,-1.804,1.5827;-.7117,-1.8617,.93;-.1884,-2.4265,2.2888;.6015,.8889,2.0299;1.3955,.9995,1.4696;.3752,-.0609,1.9472; 0.8198616 0.6483192 0.5663162 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= 513 RedAO= T EigKep= 1.46D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 560 560 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337827914588 -688.354700898268 -0.016872983681 -688.354772334578 -0.000071436310 -688.354785172584 -0.000012838005 -688.354792135392 -0.000006962809 -688.354792190991 -0.000000055599 -688.354792204950 -0.000000013959 -688.354792205283 -0.000000000332 -688.354792205 8 6.859055363208e+02 -2.849729187812e+03 8.644123445026e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1114.400S Fri Sep 30 18:23:49 2022 -19.12993 -19.12944 -19.12891 -19.12755 -19.12476 -19.11501 -19.11241 -19.11185 -19.11139 -1.02864 -1.02104 -1.01904 -1.01352 -1.00556 -1.00282 -0.99762 -0.99480 -0.98602 -0.54463 -0.54116 -0.53787 -0.53605 -0.52975 -0.52355 -0.52170 -0.51988 -0.51589 -0.44632 -0.43189 -0.41898 -0.40733 -0.39966 -0.39230 -0.38603 -0.38256 -0.36590 -0.33270 -0.33013 -0.32810 -0.32613 -0.32380 -0.31864 -0.31708 -0.31534 -0.31084 0.00361 0.03788 0.04250 0.05740 0.07354 0.08175 0.09228 0.09924 0.10533 0.11716 0.12288 0.13049 0.13735 0.14584 0.14807 0.15197 0.15543 0.16786 0.17077 0.18094 0.18556 0.19652 0.19911 0.20425 0.21008 0.21613 0.22029 0.22884 0.23673 0.23878 0.24896 0.25113 0.25571 0.26038 0.26254 0.26800 0.27334 0.27781 0.28305 0.28552 0.28994 0.29490 0.29903 0.30638 0.32307 0.33083 0.36281 0.40969 0.41652 0.42366 0.43946 0.45340 0.45627 0.47630 0.49172 0.49666 0.50341 0.50947 0.51505 0.51991 0.52518 0.53749 0.54214 0.55087 0.55194 0.56768 0.57635 0.58141 0.58699 0.59697 0.60034 0.61358 0.63547 0.64368 0.65830 0.66353 0.67710 0.68335 0.69017 0.69535 0.70539 0.72183 0.73901 0.74941 0.75640 0.77171 0.79781 0.80503 0.80949 0.82398 0.83745 0.84259 0.85164 0.85631 0.86009 0.86184 0.87945 0.88328 0.88813 0.89284 0.90345 0.90691 0.90916 0.91497 0.92656 0.93697 0.94303 0.95376 0.95774 0.96639 0.96696 0.97617 0.99108 1.00509 1.01142 1.01974 1.02375 1.02706 1.03301 1.04202 1.04589 1.05509 1.06205 1.06813 1.07897 1.08550 1.09517 1.09943 1.11286 1.11577 1.12607 1.13738 1.14183 1.15420 1.16797 1.17198 1.18575 1.18816 1.19843 1.22019 1.22366 1.23535 1.24308 1.24416 1.25785 1.25958 1.28388 1.29354 1.30292 1.31456 1.33260 1.35095 1.35957 1.36747 1.37704 1.38401 1.39046 1.40140 1.41218 1.43429 1.43818 1.46214 1.47019 1.50094 1.50208 1.50653 1.52502 1.53878 1.55011 1.56025 1.57077 1.57284 1.58350 1.59368 1.60687 1.62979 1.65505 1.66393 1.69378 1.71477 1.74951 1.75259 1.77129 1.78009 1.79000 1.84310 1.86890 1.88905 1.90685 1.97464 1.99965 2.05186 2.05659 2.08684 2.09839 2.11662 2.15029 2.20163 2.21841 2.23546 2.24242 2.25287 2.28173 2.28548 2.33826 2.35432 2.36426 2.69895 2.71173 2.71821 2.73797 2.74601 2.76025 2.77115 2.77888 2.80678 2.83613 2.84588 2.87651 2.88367 2.89220 2.93666 2.94336 2.98181 3.05007 3.07292 3.11802 3.13775 3.15900 3.17347 3.18544 3.19619 3.22061 3.22970 3.24368 3.25414 3.27386 3.27734 3.29066 3.31368 3.32207 3.33411 3.34495 3.36395 3.37779 3.39869 3.39970 3.41033 3.41355 3.42877 3.43883 3.44276 3.44821 3.46251 3.47476 3.47700 3.48430 3.50154 3.50511 3.51008 3.51889 3.53483 3.53571 3.54854 3.57015 3.58217 3.58888 3.59607 3.61405 3.63796 3.79411 3.83189 3.83538 3.85705 3.88023 3.89051 3.93191 3.95368 4.00015 4.00946 4.02418 4.03314 4.04204 4.05929 4.11353 4.13409 4.14969 4.16663 4.17778 4.18496 4.19393 4.20054 4.21971 4.23563 4.24869 4.26384 4.28999 4.31279 4.33327 4.34875 4.36931 4.38076 4.39329 4.42020 4.42101 4.42334 4.63477 4.64430 4.64523 4.65381 4.66055 4.68873 4.75600 4.77799 4.81489 4.82978 4.84285 4.85954 4.86591 4.88991 4.89488 4.90617 4.92015 4.92829 5.02198 5.03856 5.04426 5.05108 5.05855 5.12484 5.15001 5.16281 5.18526 5.19338 5.20871 5.21297 5.22373 5.23019 5.25009 5.25277 5.26869 5.27769 5.28929 5.29729 5.30561 5.32335 5.32622 5.33311 5.33587 5.35927 5.36662 5.37339 5.38071 5.39647 5.40530 5.41495 5.41749 5.42684 5.43947 5.44438 5.45491 5.46198 5.46523 5.47650 5.48298 5.51980 5.53260 5.55386 5.56693 5.57146 5.58088 5.58317 5.59180 5.59520 5.60254 5.60870 5.62482 5.63210 5.65473 5.67172 5.70036 5.70263 5.70827 5.73760 5.75213 5.76242 5.78331 5.78765 5.81038 5.83452 5.85025 5.88741 5.90008 5.93677 5.94712 5.95889 6.93292 6.95318 6.95761 6.97787 6.98573 6.99803 7.00199 7.01453 7.02034 7.02395 7.03577 7.04755 7.06481 7.07894 7.10788 7.12017 7.13357 7.18108 14.36338 14.37305 14.37899 14.38390 14.38465 14.38501 14.38820 14.39344 14.39654 14.40090 14.40332 14.40773 14.41045 14.42257 14.43364 14.44068 14.44503 14.45307 14.46342 14.46565 14.46992 14.47490 14.48567 14.49344 14.50649 14.51101 14.52043 14.66682 14.67475 14.67648 14.68066 14.68516 14.69478 14.70251 14.71646 14.72425 15.04841 15.05622 15.06427 15.06522 15.07006 15.07760 15.08365 15.08818 15.09158 50.01002 50.01702 50.03481 50.03796 50.04395 50.06800 50.08063 50.08459 50.10595 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 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 -0.746827 0.443313 0.322468 0.296481 0.297729 0.396858 -0.868243 0.443439 -0.783393 0.298227 0.415170 0.491345 -0.764716 0.487595 -0.811647 0.503206 -0.822645 0.407045 -0.837564 0.419302 0.410212 -0.744311 0.449904 0.310273 -0.851584 0.402526 0.435837 -0.00000 -5.2129 0.9146 3.2132 6.1915 -52.0554 -47.3260 -76.0028 12.8321 7.8569 -5.3047 6.4060 11.1354 -17.5414 12.8321 7.8569 -5.3047 -13.7660 11.6090 32.0218 -45.7266 35.3460 -28.6697 -19.3769 -23.2773 34.4254 -1.6038 -1092.7936 -691.3127 -751.6103 164.0585 123.1572 68.3856 2.9645 5.6440 -70.3695 -275.0748 -307.6904 -253.8457 -5.7641 10.0189 -6.0197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3547922 RMSD=7.714e-09 Dipole=-1.9590156,0.3380436,1.4077593 Quadrupole=8.2765172,5.9027263,-14.1792435,7.6371093,7.7501987,0.8716057 PG=C01 [X(H18O9)] 0 2.8186398866 0.5392386643 0.3072021365 0 2.2762931064 1.1221062567 -0.2767147299 0 3.6813460185 0.9606898785 0.4009146407 0 -3.5680202557 1.6106006065 -0.2860963227 0 -2.8170711058 -1.7566240076 -1.1687410254 0 2.3850246711 -1.1533495614 -0.2961534718 0 0.9852050999 1.8870689817 -1.2237669269 0 0.6437932335 1.0696394982 -1.6511134012 0 -0.7175076102 2.084660968 1.0216346249 0 -0.7095894183 2.8708802499 1.5816312411 0 0.3602908142 2.0602687632 -0.4916957332 0 -0.2120881934 1.3907306109 1.5161602816 0 -2.1190663681 -1.1996474842 -0.8028213682 0 -2.5682259552 -0.409141789 -0.4150896938 0 -3.1581287645 1.0261877467 0.3636225733 0 -2.3170242151 1.4713655658 0.6175443141 0 1.9681032299 -1.9643182635 -0.6473973187 0 1.2386561283 -2.1529096923 -0.0245725949 0 0.1621008676 -0.5472815469 -2.3058844887 0 -0.6811346827 -0.7555121601 -1.855154302 0 0.8252188226 -1.0838052122 -1.8227680896 0 -0.3029728726 -2.1833512457 0.9954480454 0 -1.0302292934 -1.9150223704 0.3885676328 0 -0.6320761573 -2.9360773576 1.5012754282 0 0.7611616065 0.1121658604 2.1722389146 0 1.5664873611 0.2367147127 1.63144732 0 0.3633297529 -0.7153578478 1.8300299354