Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF137 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7952,.2057,-2.3498;-2.1177,-.598,-2.8202;-1.7905,.9123,-3.0015;2.0531,1.6017,.8535;-2.0491,-2.4374,-4.2955;2.0921,-1.5157,1.8441;-2.8827,.7739,.1474;-3.5965,1.4127,.1029;1.1339,1.7453,.3299;.379,1.6137,.9667;-2.5983,.5924,-.768;1.0118,.9993,-.3863;-2.5913,-1.9964,-3.6377;-3.5003,-2.2416,-3.8231;3.1796,1.3069,1.6037;4.0244,1.564,1.2247;3.0091,-1.2482,2.0294;3.2583,-1.6416,2.8676;-.8871,.9113,1.8026;-1.7008,.9131,1.2228;-1.1361,1.279,2.655;.3158,-1.5763,1.322;-.2056,-2.3604,1.5091;-.1835,-.8137,1.6671;.7086,-.165,-1.2238;-.1423,-.0704,-1.6973;.6101,-.915,-.6183;3.2151,.3314,1.8142; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228821/Gau-18282.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228821/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF137 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 25 25 2 3 11 26 13 9 15 13 17 22 8 11 20 10 12 19 25 14 16 28 18 28 20 21 24 23 24 26 27 0.9854 0.9612 1.8157 1.7984 1.6877 1.0675 1.3852 0.9597 0.9731 1.8525 0.959 0.9756 1.604 0.9963 1.0413 1.6719 1.466 0.9596 0.9609 0.9986 0.9589 1.6074 0.9992 0.9611 1.8679 0.96 0.9746 0.9783 0.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 11 8 8 11 4 4 10 9 2 2 5 4 4 16 6 6 18 10 10 10 20 20 21 6 6 23 19 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 24 25 25 25 3 11 26 11 26 26 11 20 20 10 12 12 19 5 14 14 16 28 28 18 28 28 20 21 24 21 24 24 23 24 24 22 26 27 27 106.1166 116.4113 110.4116 115.8575 110.7507 97.0734 107.3026 121.4541 115.4942 108.7328 109.9884 104.8446 161.595 123.6543 124.8334 106.5793 116.3848 110.548 108.2543 107.3705 111.4368 119.1392 109.0174 118.6113 93.8068 107.6438 105.4437 121.0104 119.5059 111.4598 106.9737 160.2606 112.3095 106.1862 106.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 17 1 9 7 1 15 1 9 17 1 9 7 1 15 2 4 6 11 12 20 26 28 2 4 6 11 12 20 26 28 13 15 22 7 25 19 25 17 13 15 22 7 25 19 25 17 23 6 4 4 6 25 19 1 23 6 4 4 6 25 19 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5613 165.1027 171.0702 174.1489 171.9642 171.8702 169.9344 182.7167 182.7371 179.4525 183.5064 172.4248 182.7788 180.9392 182.5644 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 2 2 3 3 26 26 3 3 11 11 26 26 2 2 3 3 11 11 8 8 8 11 11 11 10 10 12 12 4 4 10 10 4 4 16 16 18 18 28 28 4 12 9 9 9 10 20 21 6 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 9 9 10 10 10 19 19 19 22 22 7 7 7 7 7 7 13 13 13 13 13 13 25 25 25 25 25 25 19 19 19 19 19 19 15 15 15 15 25 25 25 25 17 17 17 17 22 22 22 22 10 10 19 19 19 24 24 24 24 24 8 20 8 20 8 20 5 14 5 14 5 14 12 27 12 27 12 27 10 21 24 10 21 24 16 28 16 28 26 27 26 27 6 18 6 18 23 24 23 24 19 19 20 21 24 22 22 22 19 19 -96.8662 124.88 31.9898 -106.264 147.6892 9.4354 69.6191 -82.4035 -158.6396 49.3378 -49.6811 158.2963 -171.6626 -58.3822 69.2118 -177.5078 -50.8017 62.4786 -97.1979 34.6148 165.3508 35.3888 167.2014 -62.0626 -166.8653 69.2113 80.6813 -43.2421 178.324 64.0599 64.0725 -50.1916 -16.8446 -141.373 -143.8872 91.5844 -35.9313 90.8831 -166.1631 -39.3488 -98.7835 18.8164 -77.7492 158.6641 30.0223 -27.559 83.3688 -154.4257 83.8355 -143.8432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 588.6179467399 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.13D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00092 0.00146 0.00185 0.00257 0.00302 0.00354 0.00403 0.00424 0.00585 0.00756 0.00822 0.00895 0.01064 0.01305 0.01473 0.01633 0.01874 0.02076 0.02266 0.02599 0.02801 0.02995 0.03120 0.03695 0.03946 0.04085 0.04301 0.04522 0.04764 0.05370 0.05444 0.05707 0.06261 0.06618 0.07241 0.07335 0.07450 0.07546 0.07583 0.08664 0.08978 0.09139 0.09501 0.10020 0.10772 0.10998 0.11790 0.12235 0.12929 0.13474 0.13812 0.14524 0.15470 0.15608 0.15828 0.16123 0.17999 0.26470 0.36787 0.38903 0.45876 0.46826 0.47371 0.50443 0.50829 0.51289 0.52120 0.52797 0.53738 0.55207 0.55282 0.55322 0.55532 0.55561 0.55628 0.55733 0.75350 -1.96434468e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.86163 1.82270 3.44697 3.42972 3.26511 1.97767 2.73119 1.82051 1.84123 3.55990 1.81753 1.84813 3.15320 1.87812 1.97789 3.24341 2.75616 1.82026 1.81890 1.87035 1.81752 3.18784 1.87855 1.82176 3.52845 1.82131 1.84994 1.85069 1.84175 1.85009 2.04701 1.97876 2.02067 1.97682 1.58730 1.87962 2.20807 2.14760 1.91173 1.92438 1.82827 2.76736 2.18731 2.21361 1.85998 2.13193 1.93008 1.90513 1.88276 2.04800 2.21254 1.87175 2.08592 1.65630 1.87911 1.80851 2.13034 2.05284 1.94519 1.86535 2.74832 2.01324 1.87143 1.88368 3.11878 3.02509 2.85507 2.97241 3.04478 2.93622 2.97165 2.87593 3.16807 3.19663 3.11418 3.21856 3.02222 3.18503 3.20833 3.24873 -1.19393 2.24348 1.07260 -1.77317 3.07713 0.23137 1.35215 -1.54338 -2.62730 0.76035 -0.82053 2.56713 -3.06782 -1.03792 1.06311 3.09300 -0.98190 1.04799 -2.20398 0.09802 2.38696 0.58897 2.89097 -1.10327 -2.76353 1.24258 1.55751 -0.71957 -2.98013 1.24194 1.28814 -0.77298 -0.29042 -2.78102 -2.64873 1.14385 -0.29130 1.89997 -2.92194 -0.73067 -1.91999 0.14390 -1.17931 2.96167 0.66911 -0.48340 1.42040 -2.74493 1.44204 -2.57623 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 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 0.00001 -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 -0.00004 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00005 0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00005 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00000 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00004 0.00002 0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00028 0.00006 0.00029 0.00007 0.00031 0.00009 -0.00009 0.00000 -0.00004 0.00005 -0.00013 -0.00003 -0.00008 -0.00005 -0.00010 -0.00007 -0.00008 -0.00005 -0.00036 -0.00035 -0.00035 -0.00010 -0.00009 -0.00009 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00010 0.00008 0.00006 -0.00006 -0.00004 -0.00006 0.00004 0.00008 0.00000 -0.00000 -0.00000 0.00004 -0.00010 0.00003 -0.00009 -0.00000 0.00000 -0.00015 -0.00001 -0.00001 0.00008 0.00002 -0.00002 -0.00019 0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00014 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00008 0.00003 0.00004 0.00000 0.00003 0.00005 -0.00005 0.00003 -0.00008 -0.00005 0.00010 0.00001 -0.00003 -0.00001 -0.00008 0.00006 -0.00001 -0.00000 -0.00008 -0.00003 0.00010 -0.00002 -0.00002 -0.00002 -0.00006 0.00002 0.00005 0.00009 -0.00002 0.00006 -0.00000 -0.00003 -0.00000 0.00012 0.00003 -0.00005 0.00001 -0.00012 0.00000 0.00005 -0.00002 0.00018 -0.00011 -0.00015 -0.00004 -0.00001 0.00002 -0.00011 -0.00024 -0.00011 -0.00020 -0.00009 -0.00017 -0.00003 -0.00011 -0.00014 0.00013 -0.00008 0.00019 -0.00007 0.00020 0.00008 0.00005 0.00011 0.00008 0.00006 0.00003 -0.00008 -0.00003 -0.00006 0.00003 0.00008 0.00005 -0.00039 -0.00032 -0.00033 -0.00026 -0.00013 -0.00009 -0.00007 -0.00004 -0.00003 0.00009 0.00013 0.00025 -0.00012 0.00004 0.00001 0.00017 0.00009 -0.00002 0.00012 0.00007 0.00007 -0.00002 0.00007 0.00001 0.00003 0.00016 0.00001 -0.00000 -0.00004 0.00004 -0.00012 0.00002 -0.00008 -0.00000 -0.00000 -0.00016 -0.00001 -0.00001 0.00007 0.00003 -0.00004 -0.00023 0.00018 -0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00015 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00009 0.00003 0.00008 -0.00005 0.00006 0.00010 -0.00006 0.00004 -0.00009 -0.00007 0.00013 0.00000 -0.00005 -0.00001 -0.00007 0.00008 -0.00003 0.00002 -0.00009 -0.00003 0.00013 -0.00002 -0.00003 -0.00002 -0.00011 0.00005 0.00007 0.00012 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00006 0.00003 -0.00005 0.00004 -0.00014 0.00001 0.00007 -0.00002 0.00022 -0.00009 -0.00009 -0.00006 -0.00004 0.00000 -0.00010 -0.00023 0.00016 -0.00014 0.00020 -0.00010 0.00028 -0.00002 -0.00023 0.00013 -0.00012 0.00025 -0.00020 0.00017 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00044 -0.00038 -0.00041 -0.00007 -0.00001 -0.00004 -0.00039 -0.00033 -0.00030 -0.00024 -0.00013 -0.00011 -0.00006 -0.00004 -0.00002 0.00008 0.00012 0.00022 -0.00014 0.00003 0.00001 0.00018 0.00009 -0.00004 0.00022 0.00015 0.00012 -0.00008 0.00003 -0.00006 0.00008 0.00024 1.86164 1.82270 3.44693 3.42977 3.26499 1.97769 2.73110 1.82051 1.84123 3.55974 1.81751 1.84812 3.15328 1.87815 1.97785 3.24318 2.75634 1.82026 1.81891 1.87036 1.81751 3.18779 1.87853 1.82176 3.52830 1.82131 1.84996 1.85068 1.84176 1.85010 2.04703 1.97867 2.02069 1.97689 1.58725 1.87967 2.20817 2.14753 1.91176 1.92429 1.82820 2.76750 2.18732 2.21356 1.85997 2.13186 1.93016 1.90510 1.88277 2.04791 2.21250 1.87188 2.08589 1.65627 1.87909 1.80840 2.13039 2.05291 1.94531 1.86532 2.74837 2.01323 1.87141 1.88369 3.11884 3.02512 2.85502 2.97246 3.04464 2.93623 2.97172 2.87591 3.16829 3.19653 3.11410 3.21850 3.02219 3.18503 3.20823 3.24850 -1.19377 2.24335 1.07280 -1.77327 3.07741 0.23134 1.35191 -1.54325 -2.62742 0.76060 -0.82073 2.56730 -3.06781 -1.03792 1.06312 3.09301 -0.98193 1.04797 -2.20443 0.09764 2.38655 0.58890 2.89096 -1.10331 -2.76392 1.24224 1.55721 -0.71981 -2.98026 1.24182 1.28808 -0.77302 -0.29044 -2.78094 -2.64862 1.14408 -0.29144 1.90000 -2.92192 -0.73048 -1.91990 0.14386 -1.17909 2.96182 0.66923 -0.48349 1.42044 -2.74499 1.44211 -2.57599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001280 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.821984e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 25 25 2 3 11 26 13 9 15 13 17 22 8 11 20 10 12 19 25 14 16 28 18 28 20 21 24 23 24 26 27 0.9851 0.9645 1.8241 1.8149 1.7278 1.0465 1.4453 0.9634 0.9743 1.8838 0.9618 0.978 1.6686 0.9939 1.0467 1.7163 1.4585 0.9632 0.9625 0.9897 0.9618 1.6869 0.9941 0.964 1.8672 0.9638 0.9789 0.9793 0.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 11 8 8 11 4 4 10 9 2 2 5 4 4 16 6 6 18 10 10 10 20 20 21 6 6 23 19 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 24 25 25 25 3 11 26 11 26 26 11 20 20 10 12 12 19 5 14 14 16 28 28 18 28 28 20 21 24 21 24 24 23 24 24 22 26 27 27 106.0026 117.285 113.3744 115.7758 113.2633 90.9454 107.694 126.513 123.0481 109.5339 110.2589 104.7522 158.5583 125.3238 126.8306 106.5692 122.1506 110.5854 109.1561 107.8739 117.342 126.7691 107.2432 119.5142 94.8989 107.665 103.62 122.0597 117.6188 111.4514 106.8765 157.4673 115.3503 107.225 107.9269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 17 1 9 7 1 15 1 9 17 1 9 7 1 2 4 6 11 12 20 26 28 2 4 6 11 12 20 26 13 15 22 7 25 19 25 17 13 15 22 7 25 19 25 23 6 4 4 6 25 19 1 23 6 4 4 6 25 19 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3249 163.5837 170.3066 174.453 168.2329 170.2628 164.7786 181.5172 183.1532 178.4296 184.41 173.1605 182.4885 183.8236 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 2 2 3 3 26 26 3 3 11 11 26 26 2 2 3 3 11 11 8 8 8 11 11 11 10 10 12 12 4 4 10 10 4 4 16 16 18 18 28 28 4 12 9 9 9 10 20 21 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 9 9 10 10 10 19 19 19 22 7 7 7 7 7 7 13 13 13 13 13 13 25 25 25 25 25 25 19 19 19 19 19 19 15 15 15 15 25 25 25 25 17 17 17 17 22 22 22 22 10 10 19 19 19 24 24 24 24 8 20 8 20 8 20 5 14 5 14 5 14 12 27 12 27 12 27 10 21 24 10 21 24 16 28 16 28 26 27 26 27 6 18 6 18 23 24 23 24 19 19 20 21 24 22 22 22 19 -68.4073 128.5421 61.4554 -101.5951 176.3068 13.2563 77.4724 -88.4292 -150.5333 43.5651 -47.0129 147.0855 -175.7729 -59.4684 60.9116 177.2161 -56.2589 60.0456 -126.279 5.6162 136.7629 33.7453 165.6405 -63.2128 -158.3386 71.1944 89.2388 -41.2282 -170.7489 71.1577 73.805 -44.2884 -16.6399 -159.3407 -151.7613 65.5379 -16.6905 108.8602 -167.4148 -41.8642 -110.0072 8.2451 -67.5695 169.6913 38.3371 -27.697 81.3832 -157.2732 82.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0236919665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.000000 6.666302 7.150675 7.247796 3.240651 8.341865 0.974339 6.415741 7.339112 3.871236 3.976165 6.484291 3.769728 8.179180 8.961000 2.651165 3.215029 0.000000 7.524077 7.958734 8.144312 4.132535 9.026647 1.565127 7.180648 8.084802 4.797576 4.837969 7.296412 4.723791 8.892928 9.649597 3.371639 3.840616 0.961791 0.000000 4.513668 5.243037 5.062958 3.231305 7.317041 3.843579 2.648979 3.359284 2.666282 1.716338 3.236953 2.885986 6.671938 7.196973 4.218212 5.136737 4.451604 5.149735 0.000000 3.834332 4.543666 4.390804 3.840470 6.695698 4.515861 1.668604 2.370459 3.064433 2.223857 2.349589 3.088713 5.975297 6.431840 4.990149 5.870752 5.200360 5.930225 0.994084 0.000000 5.360438 6.089098 5.876374 3.784216 8.186481 4.390983 3.180657 3.693268 3.338726 2.346365 3.925842 3.741432 7.502303 7.967218 4.620665 5.541447 4.940752 5.540456 0.964033 1.580878 0.000000 4.686670 5.055219 5.485644 3.729967 6.374283 1.883819 4.051181 4.932848 3.572652 3.231646 4.179604 3.120776 6.012266 6.645052 4.222984 5.068345 2.831621 3.395337 2.796662 3.162028 3.486026 0.000000 5.041136 5.257864 5.918935 4.691005 6.344134 2.482149 4.315347 5.113417 4.503903 4.099033 4.479474 4.016917 5.987646 6.528310 5.136084 5.975841 3.455081 3.823921 3.373068 3.612295 3.958275 0.963793 0.000000 4.608675 5.100659 5.366900 3.501056 6.712252 2.419910 3.446494 4.292931 3.221409 2.641877 3.762645 2.981492 6.226910 6.808586 4.152956 5.071220 3.273033 3.874498 1.867175 2.312729 2.515276 0.978944 1.560462 0.000000 2.783799 3.341156 3.286640 3.030411 4.914304 3.514910 3.730728 4.654794 2.498035 2.844499 3.266956 1.458497 4.641517 5.494869 4.060146 4.622295 4.003153 4.897443 3.540048 3.505155 4.495021 2.821493 3.528824 3.027173 0.000000 1.814931 2.383936 2.367928 3.779809 4.148628 4.376380 3.255009 4.104845 3.053574 3.292520 2.594303 2.075918 3.789824 4.629110 4.938693 5.498726 4.938931 5.815050 3.779522 3.478342 4.733977 3.366553 3.925808 3.474328 0.979341 0.000000 3.218328 3.633350 3.908918 3.297555 5.029197 2.859413 3.711173 4.657224 2.890731 2.993679 3.398364 1.979631 4.747648 5.543144 4.152231 4.819802 3.518250 4.334922 3.297952 3.341598 4.234336 1.933085 2.578151 2.319150 0.974610 1.580049 0.000000 6.624906 7.287258 7.019026 2.018502 8.785300 2.303243 6.378201 7.279522 2.946470 3.263246 6.443131 3.206198 8.565133 9.388790 0.989748 1.590994 1.686932 2.390227 4.277307 5.077439 4.715982 3.689804 4.537570 3.790797 3.984455 4.927889 3.870889 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8554,-.0141,-.9392;-3.5733,-.5651,-.55;-3.115,.1543,-1.8527;2.3396,.338,-1.4772;-4.8876,-2.5203,-.0134;2.5407,-1.3136,1.3994;-1.8594,2.14,.5299;-2.4777,2.868,.6425;1.3681,.7269,-1.4632;1.284,1.3846,-.7229;-2.3111,1.4438,.0123;.6795,-.0262,-1.2303;-4.7932,-1.5743,.142;-5.601,-1.2859,.5802;3.6691,-.2042,-1.3122;4.1439,-.6255,-2.0358;3.3482,-1.5862,.9274;3.9763,-1.9102,1.5797;.7762,2.0441,.7781;-.2022,2.2075,.7123;1.1865,2.853,1.1046;.8805,-.5405,1.8413;.536,-.6982,2.7274;.8906,.4293,1.7087;-.264,-1.0017,-.6961;-1.2097,-.7644,-.7883;-.0706,-1.0999,.2541;3.7105,-.7873,-.5135; 1.0326972 0.3735876 0.3488285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -1.62365025e+00 1.74924421e-01 5.96247571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001293544 -0.000057826 0.003270643 -0.000627778 -0.000791570 -0.001084739 -0.000377771 0.002457775 -0.002414995 -0.001975527 0.000507331 -0.001114705 0.002324135 -0.002131410 -0.002563333 -0.003156361 -0.001872033 -0.000415819 0.001464874 -0.001029007 0.001131719 -0.003474166 0.001795715 -0.000098841 0.000158307 0.000710552 -0.000516231 0.000514084 0.000310388 -0.000145408 0.000278874 -0.000686546 -0.003316977 0.000255740 0.001578584 0.001680637 0.000990060 0.002055420 0.002302733 -0.003896044 -0.001307109 -0.000443315 0.000584419 0.000234253 0.000328444 0.002828891 0.001319311 -0.000004812 0.000792422 0.001789184 -0.001656617 0.001456003 -0.002442946 0.003048172 0.002307579 -0.001396395 -0.000419151 -0.000874496 0.000043473 0.000784137 -0.000830907 0.000859693 0.002794352 0.004303524 0.001419467 -0.003481230 -0.001779337 -0.003066746 0.000763836 -0.002577808 0.002566196 0.001385185 0.001105565 0.000468632 -0.000649034 -0.001595398 -0.000723217 -0.001363985 -0.000404719 -0.002943449 0.002117028 0.000912291 0.000332281 0.000082306 0.004303524 0.001765801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657954301368 -688.657954577748 -0.000000276380 -688.657954579988 -0.000000002241 -688.657954580374 -0.000000000386 -688.657954580570 -0.000000000196 -688.657954581 5 6.864524282339e+02 -2.785567988951e+03 8.258138939997e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20444.100S Tue Aug 1 12:40:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.784193 0.490045 0.302510 0.509114 0.306235 0.383314 -0.676925 0.304548 -0.576748 0.370546 0.405835 0.431376 -0.616506 0.312275 -0.680512 0.309819 -0.652835 0.303317 -0.748453 0.444362 0.331146 -0.670853 0.322186 0.350751 -0.624444 0.401634 0.312616 0.439839 1.00000 -19.30245 -19.27818 -19.27446 -19.27385 -19.27309 -19.25983 -19.25945 -19.25814 -19.24683 -1.21021 -1.17026 -1.16806 -1.16072 -1.15784 -1.15182 -1.14303 -1.14187 -1.13167 -0.71489 -0.70218 -0.69397 -0.68695 -0.68446 -0.68378 -0.67853 -0.67698 -0.67147 -0.66250 -0.58282 -0.57486 -0.56059 -0.54853 -0.53233 -0.52851 -0.52644 -0.50908 -0.50141 -0.48065 -0.47072 -0.47000 -0.46571 -0.45927 -0.45732 -0.45301 -0.44139 -0.12949 -0.10909 -0.08903 -0.07692 -0.07643 -0.05970 -0.04970 -0.03465 -0.02204 -0.01728 -0.00977 0.00138 0.00593 0.01005 0.01225 0.02141 0.02453 0.02918 0.03554 0.04236 0.05226 0.06010 0.06494 0.06781 0.07689 0.07769 0.08340 0.09276 0.09547 0.10040 0.10493 0.11473 0.12229 0.12591 0.12926 0.13479 0.14238 0.14639 0.15042 0.15380 0.16011 0.17049 0.17573 0.17981 0.18888 0.19316 0.20635 0.21627 0.24389 0.25217 0.25825 0.29506 0.31926 0.32339 0.33630 0.36766 0.37678 0.38734 0.39463 0.40174 0.40374 0.41480 0.41749 0.43774 0.44675 0.46179 0.47126 0.47656 0.48162 0.49515 0.50866 0.50970 0.52492 0.55054 0.77017 0.78235 0.78514 0.80772 0.81587 0.84297 0.84590 0.84865 0.85434 0.87014 0.87877 0.88886 0.89394 0.90788 0.91778 0.92685 0.92836 0.93623 0.94378 0.94678 0.95420 0.96353 0.97042 0.97515 0.98575 0.99719 1.00554 1.06917 1.09451 1.10478 1.11875 1.12422 1.13823 1.15262 1.15818 1.16592 1.17211 1.18467 1.20026 1.21158 1.23045 1.24098 1.26479 1.28149 1.29037 1.29486 1.31608 1.32594 1.33869 1.35844 1.36473 1.38918 1.40482 1.40719 1.42530 1.43493 1.45453 1.46133 1.47645 1.50186 1.51563 1.52276 1.53191 1.56287 1.57517 1.57703 1.62097 1.63437 1.65081 1.70847 1.70928 1.73020 1.78568 1.84246 1.88505 1.89382 1.89963 1.90877 1.91483 1.91973 1.94609 2.01939 2.06218 2.10453 2.10813 2.13317 2.15914 2.17585 2.18753 2.21128 2.21385 2.24202 2.24428 2.26926 2.33362 2.34055 2.37281 2.39169 2.42014 2.42271 2.43051 2.50088 2.51172 2.54849 2.56014 2.58696 2.59817 2.62418 2.63208 2.67850 2.71036 2.73303 2.93877 2.94432 2.95503 2.96249 2.97763 2.98665 2.99153 2.99230 3.00123 3.01595 3.02515 3.02732 3.04064 3.05429 3.07918 3.11255 3.12912 3.14044 3.15652 3.16854 3.17305 3.18094 3.19065 3.20167 3.20805 3.25225 3.46187 3.54773 3.55340 3.56732 3.58551 3.59674 3.60305 3.60907 3.61714 3.69790 3.72203 3.73804 3.75991 3.77129 3.77669 3.78338 3.79425 3.80030 3.81019 4.79467 4.81674 4.81858 4.83944 4.86921 4.87323 4.89698 4.90714 4.97152 5.17091 5.22962 5.24033 5.25066 5.28010 5.30978 5.32490 5.35679 5.48056 5.51796 5.52559 5.53068 5.53714 5.54480 5.55170 5.57099 5.60576 5.71560 49.71636 49.72190 49.75020 49.75526 49.75875 49.77746 49.78792 49.79823 49.82365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.779971 0.485677 0.302666 0.511191 0.308141 0.377318 -0.710227 0.324135 -0.559255 0.368369 0.413013 0.431790 -0.621954 0.310956 -0.681119 0.315668 -0.673694 0.317568 -0.728189 0.427265 0.338074 -0.658377 0.320283 0.344844 -0.657215 0.421840 0.325844 0.425361 1.00000 -1.57047682e+00 1.12427837e-01 8.12451331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9918 0.2858 2.0650 4.5034 12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347 34.3001 -15.4150 -18.8851 3.0092 2.0298 0.6347 -165.9648 32.2985 14.4748 -37.0479 -93.6397 -1.9024 23.4500 -12.5899 25.4373 1.1316 -770.9653 -473.0547 -355.1294 170.3538 -132.3345 74.7571 44.1474 21.8262 -17.0676 -227.7594 -324.5338 -168.5679 -22.7222 21.3236 -48.9329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6579546 8.5E-9 6.515E-6 5.5742016,-12.1391476,6.564946,3.7638746,18.4419333,5.6453879 C01 [X(H19O9)] -1.5209218 -0.7555494 -0.5050313 0.000000434 0.000008095 -0.000006268 -0.000002702 -0.000007093 0.000001442 -0.000001666 -0.000002553 -0.000000064 0.000009277 -0.000004520 -0.000000307 -0.000002309 -0.000000158 0.000000262 -0.000007367 -0.000002349 0.000002805 -0.000004056 0.000001522 -0.000003026 0.000003640 -0.000001995 -0.000005779 -0.000001046 0.000021342 0.000001666 -0.000009350 -0.000015006 0.000006743 -0.000005197 0.000001166 0.000005705 0.000005404 -0.000002450 0.000008559 0.000004369 0.000003939 0.000002106 0.000001100 0.000000956 -0.000000974 -0.000001618 -0.000013280 0.000000617 -0.000003353 0.000001799 -0.000003565 0.000010147 0.000001049 -0.000001452 -0.000006696 -0.000003129 -0.000001999 0.000004501 0.000001303 -0.000011776 0.000010172 -0.000003961 0.000015427 -0.000001452 0.000004407 -0.000001861 0.000015240 -0.000004889 0.000001692 -0.000003239 -0.000000126 -0.000000683 -0.000008190 0.000012301 -0.000004614 -0.000006814 0.000000808 -0.000017342 0.000005484 -0.000003832 0.000003390 -0.000001485 -0.000005565 0.000009116 -0.000003228 0.000012219 0.000000180 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7428,.1954,-2.4557;-2.1035,-.5733,-2.9552;-1.6853,.9207,-3.0888;2.0707,1.6534,.8204;-2.1619,-2.4998,-4.4123;2.0728,-1.4938,1.8875;-2.7841,.7744,.0683;-3.6923,1.0909,.064;1.1325,1.7525,.3673;.4202,1.6586,1.054;-2.5267,.597,-.8584;.9664,.9624,-.2988;-2.6868,-1.9509,-3.8197;-3.6074,-2.1969,-3.9606;3.291,1.3795,1.5446;4.1497,1.6852,1.2354;2.997,-1.2129,2.0155;3.3962,-1.7986,2.6656;-.8897,.9549,1.9111;-1.6752,.9562,1.3018;-1.1695,1.3389,2.7499;.2513,-1.5489,1.4104;-.2451,-2.3444,1.6333;-.2408,-.7916,1.7882;.6261,-.2353,-1.0584;-.1673,-.1595,-1.6274;.4667,-.9496,-.4148;3.3516,.4185,1.7737; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF137 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7428,.1954,-2.4556;-2.1035,-.5733,-2.9552;-1.6853,.9207,-3.0888;2.0707,1.6534,.8204;-2.1619,-2.4998,-4.4123;2.0728,-1.4938,1.8875;-2.7841,.7744,.0683;-3.6923,1.0909,.064;1.1325,1.7525,.3673;.4202,1.6586,1.054;-2.5267,.597,-.8584;.9664,.9624,-.2988;-2.6868,-1.9509,-3.8197;-3.6074,-2.1969,-3.9606;3.291,1.3795,1.5446;4.1497,1.6852,1.2354;2.997,-1.2129,2.0155;3.3962,-1.7986,2.6656;-.8897,.9549,1.9111;-1.6752,.9562,1.3018;-1.1695,1.3389,2.7499;.2513,-1.5489,1.4104;-.2451,-2.3444,1.6333;-.2408,-.7916,1.7882;.6261,-.2353,-1.0584;-.1673,-.1595,-1.6274;.4667,-.9496,-.4148;3.3516,.4185,1.7737; Optimization basicity/ CONF137 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF137/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 25 25 2 3 11 26 13 9 15 13 17 22 8 11 20 10 12 19 25 14 16 28 18 28 20 21 24 23 24 26 27 0.9851 0.9645 1.8241 1.8149 1.7278 1.0465 1.4453 0.9634 0.9743 1.8838 0.9618 0.978 1.6686 0.9939 1.0467 1.7163 1.4585 0.9632 0.9625 0.9897 0.9618 1.6869 0.9941 0.964 1.8672 0.9638 0.9789 0.9793 0.9746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 11 8 8 11 4 4 10 9 2 2 5 4 4 16 6 6 18 10 10 10 20 20 21 6 6 23 19 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 24 25 25 25 3 11 26 11 26 26 11 20 20 10 12 12 19 5 14 14 16 28 28 18 28 28 20 21 24 21 24 24 23 24 24 22 26 27 27 106.0026 117.285 113.3744 115.7758 113.2633 90.9454 107.694 126.513 123.0481 109.5339 110.2589 104.7522 158.5583 125.3238 126.8306 106.5692 122.1506 110.5854 109.1561 107.8739 117.342 126.7691 107.2432 119.5142 94.8989 107.665 103.62 122.0597 117.6188 111.4514 106.8765 157.4673 115.3503 107.225 107.9269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 17 1 9 7 1 15 1 9 17 1 9 7 1 15 2 4 6 11 12 20 26 28 2 4 6 11 12 20 26 28 13 15 22 7 25 19 25 17 13 15 22 7 25 19 25 17 23 6 4 4 6 25 19 1 23 6 4 4 6 25 19 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.6932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3249 163.5837 170.3066 174.453 168.2329 170.2628 164.7786 181.5172 183.1532 178.4296 184.41 173.1605 182.4885 183.8236 186.1384 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 2 2 3 3 26 26 3 3 11 11 26 26 2 2 3 3 11 11 8 8 8 11 11 11 10 10 12 12 4 4 10 10 4 4 16 16 18 18 28 28 4 12 9 9 9 10 20 21 6 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 9 9 10 10 10 19 19 19 22 22 7 7 7 7 7 7 13 13 13 13 13 13 25 25 25 25 25 25 19 19 19 19 19 19 15 15 15 15 25 25 25 25 17 17 17 17 22 22 22 22 10 10 19 19 19 24 24 24 24 24 8 20 8 20 8 20 5 14 5 14 5 14 12 27 12 27 12 27 10 21 24 10 21 24 16 28 16 28 26 27 26 27 6 18 6 18 23 24 23 24 19 19 20 21 24 22 22 22 19 19 -68.4073 128.5421 61.4554 -101.5951 176.3068 13.2563 77.4724 -88.4292 -150.5333 43.5651 -47.0129 147.0855 -175.7729 -59.4684 60.9116 177.2161 -56.2589 60.0456 -126.279 5.6162 136.7629 33.7453 165.6405 -63.2128 -158.3386 71.1944 89.2388 -41.2282 -170.7489 71.1577 73.805 -44.2884 -16.6399 -159.3407 -151.7613 65.5379 -16.6905 108.8602 -167.4148 -41.8642 -110.0072 8.2451 -67.5695 169.6913 38.3371 -27.697 81.3832 -157.2732 82.6226 -147.607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00036 0.00041 0.00060 0.00068 0.00073 0.00100 0.00117 0.00223 0.00287 0.00407 0.00452 0.00515 0.00602 0.00662 0.00678 0.00752 0.00806 0.00926 0.00970 0.01034 0.01130 0.01152 0.01291 0.01351 0.01383 0.01418 0.01473 0.01510 0.01573 0.01612 0.01687 0.01722 0.01795 0.01984 0.02042 0.02128 0.02155 0.02214 0.02257 0.02511 0.02703 0.03090 0.03493 0.03926 0.04049 0.04924 0.04999 0.05589 0.05983 0.06528 0.06864 0.07348 0.07592 0.08110 0.08658 0.10007 0.10333 0.21286 0.31293 0.32497 0.40610 0.42477 0.43756 0.46115 0.46693 0.47347 0.47912 0.48044 0.49004 0.53149 0.53350 0.53438 0.53472 0.53897 0.53934 0.54148 0.54154 Angle between quadratic step and forces= 66.87 degrees. 1 2 0.00078441 0.00000034 0.00000024 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.86163 1.82270 3.44697 3.42972 3.26511 1.97767 2.73119 1.82051 1.84123 3.55990 1.81753 1.84813 3.15320 1.87812 1.97789 3.24341 2.75616 1.82026 1.81890 1.87035 1.81752 3.18784 1.87855 1.82176 3.52845 1.82131 1.84994 1.85069 1.84175 1.85009 2.04701 1.97876 2.02067 1.97682 1.58730 1.87962 2.20807 2.14760 1.91173 1.92438 1.82827 2.76736 2.18731 2.21361 1.85998 2.13193 1.93008 1.90513 1.88276 2.04800 2.21254 1.87175 2.08592 1.65630 1.87911 1.80851 2.13034 2.05284 1.94519 1.86535 2.74832 2.01324 1.87143 1.88368 3.11878 3.02509 2.85507 2.97241 3.04478 2.93622 2.97165 2.87593 3.16807 3.19663 3.11418 3.21856 3.02222 3.18503 3.20833 3.24873 -1.19393 2.24348 1.07260 -1.77317 3.07713 0.23137 1.35215 -1.54338 -2.62730 0.76035 -0.82053 2.56713 -3.06782 -1.03792 1.06311 3.09300 -0.98190 1.04799 -2.20398 0.09802 2.38696 0.58897 2.89097 -1.10327 -2.76353 1.24258 1.55751 -0.71957 -2.98013 1.24194 1.28814 -0.77298 -0.29042 -2.78102 -2.64873 1.14385 -0.29130 1.89997 -2.92194 -0.73067 -1.91999 0.14390 -1.17931 2.96167 0.66911 -0.48340 1.42040 -2.74493 1.44204 -2.57623 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 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 0.00001 -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 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-0.00019 -0.00027 -0.00001 -0.00035 0.00042 0.00016 0.00032 -0.00004 0.00029 0.00012 -0.00013 -0.00003 0.00009 0.00013 0.00004 0.00006 -0.00017 -0.00009 0.00000 -0.00002 0.00025 -0.00015 -0.00029 -0.00014 -0.00016 0.00012 -0.00028 -0.00013 0.00002 -0.00019 0.00028 0.00007 0.00054 0.00033 0.00044 0.00117 0.00081 0.00154 0.00053 0.00126 -0.00008 -0.00022 0.00007 -0.00007 -0.00009 -0.00022 -0.00100 -0.00090 -0.00067 -0.00070 -0.00060 -0.00037 -0.00060 -0.00038 -0.00043 -0.00020 -0.00030 -0.00018 -0.00015 -0.00003 -0.00036 0.00013 0.00010 0.00058 -0.00008 0.00039 0.00012 0.00058 0.00009 -0.00020 0.00071 0.00052 0.00032 0.00009 0.00037 0.00032 -0.00012 0.00029 1.86164 1.82269 3.44706 3.42995 3.26492 1.97780 2.73084 1.82051 1.84126 3.55936 1.81752 1.84812 3.15343 1.87820 1.97771 3.24256 2.75682 1.82026 1.81890 1.87035 1.81752 3.18780 1.87851 1.82176 3.52815 1.82131 1.84996 1.85066 1.84175 1.85009 2.04716 1.97831 2.02080 1.97705 1.58720 1.87954 2.20821 2.14759 1.91179 1.92417 1.82814 2.76792 2.18732 2.21350 1.85997 2.13157 1.93021 1.90514 1.88269 2.04766 2.21269 1.87215 2.08573 1.65603 1.87910 1.80816 2.13076 2.05299 1.94552 1.86530 2.74861 2.01336 1.87129 1.88365 3.11887 3.02522 2.85512 2.97248 3.04461 2.93613 2.97165 2.87591 3.16832 3.19648 3.11390 3.21843 3.02206 3.18514 3.20805 3.24860 -1.19391 2.24329 1.07288 -1.77310 3.07767 0.23170 1.35259 -1.54221 -2.62649 0.76189 -0.82000 2.56839 -3.06790 -1.03814 1.06318 3.09294 -0.98199 1.04777 -2.20498 0.09712 2.38629 0.58827 2.89037 -1.10364 -2.76413 1.24220 1.55708 -0.71977 -2.98043 1.24176 1.28799 -0.77301 -0.29078 -2.78089 -2.64864 1.14443 -0.29138 1.90036 -2.92182 -0.73008 -1.91989 0.14370 -1.17860 2.96219 0.66943 -0.48331 1.42077 -2.74462 1.44192 -2.57594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003254 0.000784 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.236300e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 584.6670853886 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0233732517 0.000000 0.985133 0.000000 0.964532 1.557147 0.000000 5.234560 6.052855 5.470515 0.000000 3.356831 2.416259 3.698502 7.908546 0.000000 6.022841 6.460705 6.687078 3.323097 7.657168 0.000000 2.791067 3.379479 3.346066 4.990670 5.584234 5.660696 0.000000 3.309265 3.795920 3.741247 5.839525 5.939095 6.575892 0.961793 0.000000 4.319845 5.188477 4.536197 1.046536 7.195857 3.705851 4.047956 4.879395 0.000000 4.374609 5.236808 4.705405 1.666898 7.337607 3.655576 3.467123 4.267909 0.993860 0.000000 1.824059 2.438272 2.405749 5.007007 4.727981 5.750355 0.977989 1.566296 4.028344 3.669958 0.000000 3.546877 4.340472 3.849438 1.717348 6.220526 3.469354 3.773133 4.674593 1.046653 1.616479 3.556518 0.000000 2.712589 1.727820 3.127799 7.560055 0.963373 7.445427 4.749001 5.034518 6.770013 6.814292 3.909795 5.850660 0.000000 3.385934 2.430749 3.764787 8.361984 1.544403 8.182857 5.073322 5.197533 7.536260 7.498842 4.312472 6.656582 0.963241 0.000000 6.537867 7.291313 6.814977 1.445281 8.959296 3.139598 6.281146 7.144398 2.486857 2.925792 6.342950 2.995972 8.694928 9.522941 0.000000 7.110940 7.859115 7.302876 2.120340 9.447148 3.852860 7.090114 7.951280 3.140347 3.734030 7.081196 3.606887 9.247360 10.111506 0.962521 0.000000 6.666302 7.150675 7.247796 3.240651 8.341865 0.974339 6.415741 7.339112 3.871236 3.976165 6.484291 3.769728 8.179180 8.961000 2.651165 3.215029 0.000000 7.524077 7.958734 8.144312 4.132535 9.026647 1.565127 7.180648 8.084802 4.797576 4.837969 7.296412 4.723791 8.892928 9.649597 3.371639 3.840616 0.961791 0.000000 4.513668 5.243037 5.062958 3.231305 7.317041 3.843579 2.648979 3.359284 2.666282 1.716338 3.236953 2.885986 6.671938 7.196973 4.218212 5.136737 4.451604 5.149735 0.000000 3.834332 4.543666 4.390804 3.840470 6.695698 4.515861 1.668604 2.370459 3.064433 2.223857 2.349589 3.088713 5.975297 6.431840 4.990149 5.870752 5.200360 5.930225 0.994084 0.000000 5.360438 6.089098 5.876374 3.784216 8.186481 4.390983 3.180657 3.693268 3.338726 2.346365 3.925842 3.741432 7.502303 7.967218 4.620665 5.541447 4.940752 5.540456 0.964033 1.580878 0.000000 4.686670 5.055219 5.485644 3.729967 6.374283 1.883819 4.051181 4.932848 3.572652 3.231646 4.179604 3.120776 6.012266 6.645052 4.222984 5.068345 2.831621 3.395337 2.796662 3.162028 3.486026 0.000000 5.041136 5.257864 5.918935 4.691005 6.344134 2.482149 4.315347 5.113417 4.503903 4.099033 4.479474 4.016917 5.987646 6.528310 5.136084 5.975841 3.455081 3.823921 3.373068 3.612295 3.958275 0.963793 0.000000 4.608675 5.100659 5.366900 3.501056 6.712252 2.419910 3.446494 4.292931 3.221409 2.641877 3.762645 2.981492 6.226910 6.808586 4.152956 5.071220 3.273033 3.874498 1.867175 2.312729 2.515276 0.978944 1.560462 0.000000 2.783799 3.341156 3.286640 3.030411 4.914304 3.514910 3.730728 4.654794 2.498035 2.844499 3.266956 1.458497 4.641517 5.494869 4.060146 4.622295 4.003153 4.897443 3.540048 3.505155 4.495021 2.821493 3.528824 3.027173 0.000000 1.814931 2.383936 2.367928 3.779809 4.148628 4.376380 3.255009 4.104845 3.053574 3.292520 2.594303 2.075918 3.789824 4.629110 4.938693 5.498726 4.938931 5.815050 3.779522 3.478342 4.733977 3.366553 3.925808 3.474328 0.979341 0.000000 3.218328 3.633350 3.908918 3.297555 5.029197 2.859413 3.711173 4.657224 2.890731 2.993679 3.398364 1.979631 4.747648 5.543144 4.152231 4.819802 3.518250 4.334922 3.297952 3.341598 4.234336 1.933085 2.578151 2.319150 0.974610 1.580049 0.000000 6.624906 7.287258 7.019026 2.018502 8.785300 2.303243 6.378201 7.279522 2.946470 3.263246 6.443131 3.206198 8.565133 9.388790 0.989748 1.590994 1.686932 2.390227 4.277307 5.077439 4.715982 3.689804 4.537570 3.790797 3.984455 4.927889 3.870889 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8554,-.0141,-.9392;-3.5733,-.5651,-.55;-3.115,.1543,-1.8527;2.3396,.338,-1.4772;-4.8876,-2.5203,-.0134;2.5407,-1.3136,1.3994;-1.8594,2.14,.5299;-2.4777,2.868,.6425;1.3681,.7269,-1.4632;1.284,1.3846,-.7229;-2.3111,1.4438,.0123;.6795,-.0262,-1.2303;-4.7932,-1.5743,.142;-5.601,-1.2859,.5802;3.6691,-.2042,-1.3122;4.1439,-.6255,-2.0358;3.3482,-1.5862,.9274;3.9763,-1.9102,1.5797;.7762,2.0441,.7781;-.2022,2.2075,.7123;1.1865,2.853,1.1046;.8805,-.5405,1.8413;.536,-.6982,2.7274;.8906,.4293,1.7087;-.264,-1.0017,-.6961;-1.2097,-.7644,-.7883;-.0706,-1.0999,.2541;3.7105,-.7873,-.5135; 1.0326972 0.3735876 0.3488285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657954580573 -688.657954581 1 6.864524221496e+02 -2.785567992667e+03 8.258139038000e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.63D+01 1.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.29D+00 1.87D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.01D-02 9.75D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.68D-05 4.22D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.78D-08 2.23D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.16D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.04D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.639 -0.441 72.614 -1.775 -0.424 70.837 91.416 -0.478 85.997 -2.191 -0.090 85.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7035.300S Tue Aug 1 12:55:55 2023 -19.30245 -19.27818 -19.27446 -19.27385 -19.27309 -19.25983 -19.25945 -19.25814 -19.24683 -1.21021 -1.17026 -1.16806 -1.16072 -1.15784 -1.15182 -1.14303 -1.14187 -1.13167 -0.71489 -0.70218 -0.69397 -0.68695 -0.68446 -0.68378 -0.67853 -0.67698 -0.67147 -0.66250 -0.58282 -0.57486 -0.56059 -0.54853 -0.53233 -0.52851 -0.52644 -0.50908 -0.50141 -0.48065 -0.47072 -0.47000 -0.46571 -0.45927 -0.45732 -0.45301 -0.44139 -0.12949 -0.10909 -0.08903 -0.07692 -0.07643 -0.05970 -0.04970 -0.03465 -0.02204 -0.01728 -0.00977 0.00138 0.00593 0.01005 0.01225 0.02141 0.02453 0.02918 0.03554 0.04236 0.05226 0.06010 0.06494 0.06781 0.07689 0.07769 0.08340 0.09276 0.09547 0.10040 0.10493 0.11473 0.12229 0.12591 0.12926 0.13479 0.14238 0.14639 0.15042 0.15380 0.16011 0.17049 0.17573 0.17981 0.18888 0.19316 0.20635 0.21627 0.24389 0.25217 0.25825 0.29506 0.31926 0.32339 0.33630 0.36766 0.37678 0.38734 0.39463 0.40174 0.40374 0.41480 0.41749 0.43774 0.44675 0.46179 0.47126 0.47656 0.48162 0.49515 0.50866 0.50970 0.52492 0.55054 0.77017 0.78235 0.78514 0.80772 0.81587 0.84297 0.84590 0.84865 0.85434 0.87014 0.87877 0.88886 0.89394 0.90788 0.91778 0.92685 0.92836 0.93623 0.94378 0.94678 0.95420 0.96353 0.97042 0.97515 0.98575 0.99719 1.00554 1.06917 1.09451 1.10478 1.11875 1.12422 1.13823 1.15262 1.15818 1.16592 1.17211 1.18467 1.20026 1.21158 1.23045 1.24098 1.26479 1.28149 1.29037 1.29486 1.31608 1.32594 1.33869 1.35844 1.36473 1.38918 1.40482 1.40719 1.42530 1.43493 1.45453 1.46134 1.47645 1.50186 1.51563 1.52276 1.53191 1.56287 1.57517 1.57703 1.62097 1.63437 1.65081 1.70847 1.70928 1.73020 1.78568 1.84246 1.88505 1.89382 1.89963 1.90877 1.91483 1.91973 1.94609 2.01939 2.06218 2.10453 2.10813 2.13317 2.15914 2.17585 2.18753 2.21128 2.21385 2.24202 2.24428 2.26926 2.33362 2.34055 2.37281 2.39169 2.42014 2.42271 2.43051 2.50088 2.51172 2.54849 2.56014 2.58696 2.59817 2.62418 2.63208 2.67850 2.71036 2.73303 2.93877 2.94432 2.95503 2.96249 2.97763 2.98665 2.99153 2.99230 3.00123 3.01595 3.02515 3.02732 3.04064 3.05429 3.07918 3.11255 3.12912 3.14044 3.15652 3.16854 3.17305 3.18094 3.19065 3.20167 3.20805 3.25225 3.46187 3.54773 3.55340 3.56732 3.58551 3.59674 3.60305 3.60907 3.61714 3.69790 3.72203 3.73804 3.75991 3.77129 3.77669 3.78338 3.79425 3.80030 3.81019 4.79467 4.81674 4.81858 4.83944 4.86921 4.87323 4.89698 4.90714 4.97152 5.17091 5.22962 5.24033 5.25066 5.28010 5.30978 5.32490 5.35679 5.48056 5.51796 5.52559 5.53068 5.53714 5.54480 5.55170 5.57099 5.60576 5.71560 49.71636 49.72190 49.75020 49.75526 49.75875 49.77746 49.78792 49.79823 49.82365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.779971 0.485677 0.302665 0.511191 0.308141 0.377318 -0.710228 0.324135 -0.559254 0.368369 0.413013 0.431789 -0.621955 0.310956 -0.681119 0.315668 -0.673694 0.317568 -0.728189 0.427265 0.338073 -0.658378 0.320283 0.344844 -0.657214 0.421840 0.325844 0.425361 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.008372 0.026920 0.752095 -0.002857 0.059910 0.021192 0.037149 0.006749 0.090470 1.00000 -1.57047696e+00 1.12428421e-01 8.12449608e-01 8.46386214e+01 -4.40963794e-01 7.26138800e+01 -1.77528886e+00 -4.23844135e-01 7.08372318e+01 -2.4637 -0.0002 0.0003 0.0004 2.1788 3.8642 19.2061 26.9867 37.5502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2029 26.9839 37.5501 43.6068 58.0513 59.3360 73.2750 85.9693 95.4410 105.1102 116.8119 162.8314 175.4259 179.3713 184.2472 185.8236 206.6323 214.0682 221.2739 255.3414 269.6004 291.1382 299.1689 310.6958 321.0059 371.8735 377.0928 388.2538 401.5310 407.8764 443.4884 457.3000 487.1664 491.9367 543.9142 582.0752 626.7058 655.2735 696.5094 725.8716 755.0329 786.6824 811.9248 848.6787 873.0521 920.0328 941.2520 1154.7948 1441.5234 1632.2067 1634.9232 1640.0861 1646.3475 1651.8893 1671.4797 1683.6715 1685.4637 1734.8771 1784.9420 2282.5831 2515.7213 3236.8198 3320.3309 3352.3757 3431.6685 3522.0573 3552.7131 3579.9498 3623.6473 3663.6251 3813.2526 3846.2974 3852.8767 3860.0561 3873.6268 3884.6211 3887.5954 3908.9966 5.1063 4.5513 4.9150 5.0588 6.0235 4.7994 5.9599 5.2912 5.6338 1.0399 5.7166 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF137 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 584.6670853886 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0233732517 0.000000 0.985133 0.000000 0.964532 1.557147 0.000000 5.234560 6.052855 5.470515 0.000000 3.356831 2.416259 3.698502 7.908546 0.000000 6.022841 6.460705 6.687078 3.323097 7.657168 0.000000 2.791067 3.379479 3.346066 4.990670 5.584234 5.660696 0.000000 3.309265 3.795920 3.741247 5.839525 5.939095 6.575892 0.961793 0.000000 4.319845 5.188477 4.536197 1.046536 7.195857 3.705851 4.047956 4.879395 0.000000 4.374609 5.236808 4.705405 1.666898 7.337607 3.655576 3.467123 4.267909 0.993860 0.000000 1.824059 2.438272 2.405749 5.007007 4.727981 5.750355 0.977989 1.566296 4.028344 3.669958 0.000000 3.546877 4.340472 3.849438 1.717348 6.220526 3.469354 3.773133 4.674593 1.046653 1.616479 3.556518 0.000000 2.712589 1.727820 3.127799 7.560055 0.963373 7.445427 4.749001 5.034518 6.770013 6.814292 3.909795 5.850660 0.000000 3.385934 2.430749 3.764787 8.361984 1.544403 8.182857 5.073322 5.197533 7.536260 7.498842 4.312472 6.656582 0.963241 0.000000 6.537867 7.291313 6.814977 1.445281 8.959296 3.139598 6.281146 7.144398 2.486857 2.925792 6.342950 2.995972 8.694928 9.522941 0.000000 7.110940 7.859115 7.302876 2.120340 9.447148 3.852860 7.090114 7.951280 3.140347 3.734030 7.081196 3.606887 9.247360 10.111506 0.962521 0.000000 6.666302 7.150675 7.247796 3.240651 8.341865 0.974339 6.415741 7.339112 3.871236 3.976165 6.484291 3.769728 8.179180 8.961000 2.651165 3.215029 0.000000 7.524077 7.958734 8.144312 4.132535 9.026647 1.565127 7.180648 8.084802 4.797576 4.837969 7.296412 4.723791 8.892928 9.649597 3.371639 3.840616 0.961791 0.000000 4.513668 5.243037 5.062958 3.231305 7.317041 3.843579 2.648979 3.359284 2.666282 1.716338 3.236953 2.885986 6.671938 7.196973 4.218212 5.136737 4.451604 5.149735 0.000000 3.834332 4.543666 4.390804 3.840470 6.695698 4.515861 1.668604 2.370459 3.064433 2.223857 2.349589 3.088713 5.975297 6.431840 4.990149 5.870752 5.200360 5.930225 0.994084 0.000000 5.360438 6.089098 5.876374 3.784216 8.186481 4.390983 3.180657 3.693268 3.338726 2.346365 3.925842 3.741432 7.502303 7.967218 4.620665 5.541447 4.940752 5.540456 0.964033 1.580878 0.000000 4.686670 5.055219 5.485644 3.729967 6.374283 1.883819 4.051181 4.932848 3.572652 3.231646 4.179604 3.120776 6.012266 6.645052 4.222984 5.068345 2.831621 3.395337 2.796662 3.162028 3.486026 0.000000 5.041136 5.257864 5.918935 4.691005 6.344134 2.482149 4.315347 5.113417 4.503903 4.099033 4.479474 4.016917 5.987646 6.528310 5.136084 5.975841 3.455081 3.823921 3.373068 3.612295 3.958275 0.963793 0.000000 4.608675 5.100659 5.366900 3.501056 6.712252 2.419910 3.446494 4.292931 3.221409 2.641877 3.762645 2.981492 6.226910 6.808586 4.152956 5.071220 3.273033 3.874498 1.867175 2.312729 2.515276 0.978944 1.560462 0.000000 2.783799 3.341156 3.286640 3.030411 4.914304 3.514910 3.730728 4.654794 2.498035 2.844499 3.266956 1.458497 4.641517 5.494869 4.060146 4.622295 4.003153 4.897443 3.540048 3.505155 4.495021 2.821493 3.528824 3.027173 0.000000 1.814931 2.383936 2.367928 3.779809 4.148628 4.376380 3.255009 4.104845 3.053574 3.292520 2.594303 2.075918 3.789824 4.629110 4.938693 5.498726 4.938931 5.815050 3.779522 3.478342 4.733977 3.366553 3.925808 3.474328 0.979341 0.000000 3.218328 3.633350 3.908918 3.297555 5.029197 2.859413 3.711173 4.657224 2.890731 2.993679 3.398364 1.979631 4.747648 5.543144 4.152231 4.819802 3.518250 4.334922 3.297952 3.341598 4.234336 1.933085 2.578151 2.319150 0.974610 1.580049 0.000000 6.624906 7.287258 7.019026 2.018502 8.785300 2.303243 6.378201 7.279522 2.946470 3.263246 6.443131 3.206198 8.565133 9.388790 0.989748 1.590994 1.686932 2.390227 4.277307 5.077439 4.715982 3.689804 4.537570 3.790797 3.984455 4.927889 3.870889 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8554,-.0141,-.9392;-3.5733,-.5651,-.55;-3.115,.1543,-1.8527;2.3396,.338,-1.4772;-4.8876,-2.5203,-.0134;2.5407,-1.3136,1.3994;-1.8594,2.14,.5299;-2.4777,2.868,.6425;1.3681,.7269,-1.4632;1.284,1.3846,-.7229;-2.3111,1.4438,.0123;.6795,-.0262,-1.2303;-4.7932,-1.5743,.142;-5.601,-1.2859,.5802;3.6691,-.2042,-1.3122;4.1439,-.6255,-2.0358;3.3482,-1.5862,.9274;3.9763,-1.9102,1.5797;.7762,2.0441,.7781;-.2022,2.2075,.7123;1.1865,2.853,1.1046;.8805,-.5405,1.8413;.536,-.6982,2.7274;.8906,.4293,1.7087;-.264,-1.0017,-.6961;-1.2097,-.7644,-.7883;-.0706,-1.0999,.2541;3.7105,-.7873,-.5135; 1.0326972 0.3735876 0.3488285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657954580572 -688.657954580593 -0.000000000020 -688.657954581 2 6.864524263990e+02 -2.785567996959e+03 8.258139038424e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT147.800S Tue Aug 1 12:56:14 2023 -19.30245 -19.27818 -19.27446 -19.27385 -19.27309 -19.25983 -19.25945 -19.25814 -19.24683 -1.21021 -1.17026 -1.16806 -1.16072 -1.15784 -1.15182 -1.14303 -1.14187 -1.13167 -0.71489 -0.70218 -0.69397 -0.68695 -0.68446 -0.68378 -0.67853 -0.67698 -0.67147 -0.66250 -0.58282 -0.57486 -0.56059 -0.54853 -0.53233 -0.52851 -0.52644 -0.50908 -0.50141 -0.48065 -0.47072 -0.47000 -0.46571 -0.45927 -0.45732 -0.45301 -0.44139 -0.12949 -0.10909 -0.08903 -0.07692 -0.07643 -0.05970 -0.04970 -0.03465 -0.02204 -0.01728 -0.00977 0.00138 0.00593 0.01005 0.01225 0.02141 0.02453 0.02918 0.03554 0.04236 0.05226 0.06010 0.06494 0.06781 0.07689 0.07769 0.08340 0.09276 0.09547 0.10040 0.10493 0.11473 0.12229 0.12591 0.12926 0.13479 0.14238 0.14639 0.15042 0.15380 0.16011 0.17049 0.17573 0.17981 0.18888 0.19316 0.20635 0.21627 0.24389 0.25217 0.25825 0.29506 0.31926 0.32339 0.33630 0.36766 0.37678 0.38734 0.39463 0.40174 0.40374 0.41480 0.41749 0.43774 0.44675 0.46179 0.47126 0.47656 0.48162 0.49515 0.50866 0.50970 0.52492 0.55054 0.77017 0.78235 0.78514 0.80772 0.81587 0.84297 0.84590 0.84865 0.85434 0.87014 0.87877 0.88886 0.89394 0.90788 0.91778 0.92685 0.92836 0.93623 0.94378 0.94678 0.95420 0.96353 0.97042 0.97515 0.98575 0.99719 1.00554 1.06917 1.09451 1.10478 1.11875 1.12422 1.13823 1.15262 1.15818 1.16592 1.17211 1.18467 1.20026 1.21158 1.23045 1.24098 1.26479 1.28149 1.29037 1.29486 1.31608 1.32594 1.33869 1.35844 1.36473 1.38918 1.40482 1.40719 1.42530 1.43493 1.45453 1.46133 1.47645 1.50186 1.51563 1.52276 1.53191 1.56287 1.57517 1.57703 1.62097 1.63437 1.65081 1.70847 1.70928 1.73020 1.78568 1.84246 1.88505 1.89382 1.89963 1.90877 1.91483 1.91973 1.94609 2.01939 2.06218 2.10453 2.10813 2.13317 2.15914 2.17585 2.18753 2.21128 2.21385 2.24202 2.24428 2.26926 2.33362 2.34055 2.37281 2.39169 2.42014 2.42271 2.43051 2.50088 2.51172 2.54849 2.56014 2.58696 2.59817 2.62418 2.63208 2.67850 2.71036 2.73303 2.93877 2.94432 2.95503 2.96249 2.97763 2.98665 2.99153 2.99230 3.00123 3.01595 3.02515 3.02732 3.04064 3.05429 3.07918 3.11255 3.12912 3.14044 3.15652 3.16854 3.17305 3.18094 3.19065 3.20167 3.20805 3.25225 3.46187 3.54773 3.55340 3.56732 3.58551 3.59674 3.60305 3.60907 3.61714 3.69790 3.72203 3.73804 3.75991 3.77129 3.77669 3.78338 3.79425 3.80030 3.81019 4.79467 4.81674 4.81858 4.83944 4.86921 4.87323 4.89698 4.90714 4.97152 5.17091 5.22962 5.24033 5.25066 5.28010 5.30978 5.32490 5.35679 5.48056 5.51796 5.52559 5.53068 5.53714 5.54480 5.55170 5.57099 5.60576 5.71560 49.71636 49.72190 49.75020 49.75526 49.75875 49.77746 49.78792 49.79823 49.82365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.779971 0.485677 0.302665 0.511191 0.308141 0.377318 -0.710228 0.324135 -0.559255 0.368369 0.413013 0.431790 -0.621955 0.310956 -0.681119 0.315668 -0.673694 0.317568 -0.728189 0.427265 0.338073 -0.658377 0.320283 0.344844 -0.657214 0.421840 0.325844 0.425361 1.00000 -3.9918 0.2858 2.0650 4.5034 12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347 34.3001 -15.4150 -18.8851 3.0092 2.0298 0.6347 -165.9648 32.2985 14.4748 -37.0479 -93.6397 -1.9024 23.4500 -12.5899 25.4373 1.1316 -770.9654 -473.0546 -355.1295 170.3538 -132.3345 74.7570 44.1474 21.8262 -17.0676 -227.7593 -324.5338 -168.5679 -22.7222 21.3236 -48.9329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF137 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6579546 RMSD=6.444e-09 Dipole=-1.5209217,-0.7555488,-0.5050316 Quadrupole=5.5742003,-12.139146,6.5649457,3.7638742,18.441933,5.6453876 PG=C01 [X(H19O9)] 0 -1.7427639619 0.1953698833 -2.4556504042 0 -2.1035467519 -0.5732581 -2.955183561 0 -1.6853479699 0.9207159942 -3.0888151734 0 2.0706649511 1.6533532541 0.8204234241 0 -2.1619093576 -2.4998371151 -4.4123026249 0 2.072841471 -1.4937749538 1.8874545966 0 -2.7840804991 0.7743871563 0.0683250355 0 -3.6922802003 1.0909311779 0.0639901404 0 1.1325327702 1.7524992304 0.3673051134 0 0.4202223748 1.6585967231 1.0540027916 0 -2.5267098524 0.5969703284 -0.8583602166 0 0.9664441866 0.9623980478 -0.2987553373 0 -2.6868048814 -1.9508805863 -3.8196646052 0 -3.6073764916 -2.1968784758 -3.9606151064 0 3.2910441097 1.3794703895 1.5446480235 0 4.1497469436 1.6851998545 1.2354458703 0 2.9970047302 -1.212931909 2.0154641996 0 3.3961687154 -1.7986426036 2.6655820828 0 -0.8897115336 0.9548617321 1.9111184209 0 -1.6751879629 0.956189546 1.301834024 0 -1.1694756939 1.3389414662 2.749912028 0 0.2512624343 -1.5488901007 1.4103929731 0 -0.2451261768 -2.3443711329 1.6333413266 0 -0.2408299039 -0.7916142646 1.7881619964 0 0.6261272522 -0.2352710657 -1.0583525585 0 -0.1673241776 -0.1595319198 -1.6273936837 0 0.4666607718 -0.9495891881 -0.4147812223 0 3.3516047209 0.4184863393 1.7736533217 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7428,.1954,-2.4556;-2.1035,-.5733,-2.9552;-1.6853,.9207,-3.0888;2.0707,1.6534,.8204;-2.1619,-2.4998,-4.4123;2.0728,-1.4938,1.8875;-2.7841,.7744,.0683;-3.6923,1.0909,.064;1.1325,1.7525,.3673;.4202,1.6586,1.054;-2.5267,.597,-.8584;.9664,.9624,-.2988;-2.6868,-1.9509,-3.8197;-3.6074,-2.1969,-3.9606;3.291,1.3795,1.5446;4.1497,1.6852,1.2354;2.997,-1.2129,2.0155;3.3962,-1.7986,2.6656;-.8897,.9549,1.9111;-1.6752,.9562,1.3018;-1.1695,1.3389,2.7499;.2513,-1.5489,1.4104;-.2451,-2.3444,1.6333;-.2408,-.7916,1.7882;.6261,-.2353,-1.0584;-.1673,-.1595,-1.6274;.4667,-.9496,-.4148;3.3516,.4185,1.7737; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF137 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 584.6670853886 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0233732517 0.000000 0.985133 0.000000 0.964532 1.557147 0.000000 5.234560 6.052855 5.470515 0.000000 3.356831 2.416259 3.698502 7.908546 0.000000 6.022841 6.460705 6.687078 3.323097 7.657168 0.000000 2.791067 3.379479 3.346066 4.990670 5.584234 5.660696 0.000000 3.309265 3.795920 3.741247 5.839525 5.939095 6.575892 0.961793 0.000000 4.319845 5.188477 4.536197 1.046536 7.195857 3.705851 4.047956 4.879395 0.000000 4.374609 5.236808 4.705405 1.666898 7.337607 3.655576 3.467123 4.267909 0.993860 0.000000 1.824059 2.438272 2.405749 5.007007 4.727981 5.750355 0.977989 1.566296 4.028344 3.669958 0.000000 3.546877 4.340472 3.849438 1.717348 6.220526 3.469354 3.773133 4.674593 1.046653 1.616479 3.556518 0.000000 2.712589 1.727820 3.127799 7.560055 0.963373 7.445427 4.749001 5.034518 6.770013 6.814292 3.909795 5.850660 0.000000 3.385934 2.430749 3.764787 8.361984 1.544403 8.182857 5.073322 5.197533 7.536260 7.498842 4.312472 6.656582 0.963241 0.000000 6.537867 7.291313 6.814977 1.445281 8.959296 3.139598 6.281146 7.144398 2.486857 2.925792 6.342950 2.995972 8.694928 9.522941 0.000000 7.110940 7.859115 7.302876 2.120340 9.447148 3.852860 7.090114 7.951280 3.140347 3.734030 7.081196 3.606887 9.247360 10.111506 0.962521 0.000000 6.666302 7.150675 7.247796 3.240651 8.341865 0.974339 6.415741 7.339112 3.871236 3.976165 6.484291 3.769728 8.179180 8.961000 2.651165 3.215029 0.000000 7.524077 7.958734 8.144312 4.132535 9.026647 1.565127 7.180648 8.084802 4.797576 4.837969 7.296412 4.723791 8.892928 9.649597 3.371639 3.840616 0.961791 0.000000 4.513668 5.243037 5.062958 3.231305 7.317041 3.843579 2.648979 3.359284 2.666282 1.716338 3.236953 2.885986 6.671938 7.196973 4.218212 5.136737 4.451604 5.149735 0.000000 3.834332 4.543666 4.390804 3.840470 6.695698 4.515861 1.668604 2.370459 3.064433 2.223857 2.349589 3.088713 5.975297 6.431840 4.990149 5.870752 5.200360 5.930225 0.994084 0.000000 5.360438 6.089098 5.876374 3.784216 8.186481 4.390983 3.180657 3.693268 3.338726 2.346365 3.925842 3.741432 7.502303 7.967218 4.620665 5.541447 4.940752 5.540456 0.964033 1.580878 0.000000 4.686670 5.055219 5.485644 3.729967 6.374283 1.883819 4.051181 4.932848 3.572652 3.231646 4.179604 3.120776 6.012266 6.645052 4.222984 5.068345 2.831621 3.395337 2.796662 3.162028 3.486026 0.000000 5.041136 5.257864 5.918935 4.691005 6.344134 2.482149 4.315347 5.113417 4.503903 4.099033 4.479474 4.016917 5.987646 6.528310 5.136084 5.975841 3.455081 3.823921 3.373068 3.612295 3.958275 0.963793 0.000000 4.608675 5.100659 5.366900 3.501056 6.712252 2.419910 3.446494 4.292931 3.221409 2.641877 3.762645 2.981492 6.226910 6.808586 4.152956 5.071220 3.273033 3.874498 1.867175 2.312729 2.515276 0.978944 1.560462 0.000000 2.783799 3.341156 3.286640 3.030411 4.914304 3.514910 3.730728 4.654794 2.498035 2.844499 3.266956 1.458497 4.641517 5.494869 4.060146 4.622295 4.003153 4.897443 3.540048 3.505155 4.495021 2.821493 3.528824 3.027173 0.000000 1.814931 2.383936 2.367928 3.779809 4.148628 4.376380 3.255009 4.104845 3.053574 3.292520 2.594303 2.075918 3.789824 4.629110 4.938693 5.498726 4.938931 5.815050 3.779522 3.478342 4.733977 3.366553 3.925808 3.474328 0.979341 0.000000 3.218328 3.633350 3.908918 3.297555 5.029197 2.859413 3.711173 4.657224 2.890731 2.993679 3.398364 1.979631 4.747648 5.543144 4.152231 4.819802 3.518250 4.334922 3.297952 3.341598 4.234336 1.933085 2.578151 2.319150 0.974610 1.580049 0.000000 6.624906 7.287258 7.019026 2.018502 8.785300 2.303243 6.378201 7.279522 2.946470 3.263246 6.443131 3.206198 8.565133 9.388790 0.989748 1.590994 1.686932 2.390227 4.277307 5.077439 4.715982 3.689804 4.537570 3.790797 3.984455 4.927889 3.870889 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8554,-.0141,-.9392;-3.5733,-.5651,-.55;-3.115,.1543,-1.8527;2.3396,.338,-1.4772;-4.8876,-2.5203,-.0134;2.5407,-1.3136,1.3994;-1.8594,2.14,.5299;-2.4777,2.868,.6425;1.3681,.7269,-1.4632;1.284,1.3846,-.7229;-2.3111,1.4438,.0123;.6795,-.0262,-1.2303;-4.7932,-1.5743,.142;-5.601,-1.2859,.5802;3.6691,-.2042,-1.3122;4.1439,-.6255,-2.0358;3.3482,-1.5862,.9274;3.9763,-1.9102,1.5797;.7762,2.0441,.7781;-.2022,2.2075,.7123;1.1865,2.853,1.1046;.8805,-.5405,1.8413;.536,-.6982,2.7274;.8906,.4293,1.7087;-.264,-1.0017,-.6961;-1.2097,-.7644,-.7883;-.0706,-1.0999,.2541;3.7105,-.7873,-.5135; 1.0326972 0.3735876 0.3488285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657954580573 -688.657954580595 -0.000000000022 -688.657954581 2 6.864524263990e+02 -2.785567996959e+03 8.258139038424e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1989.500S Tue Aug 1 13:00:56 2023 -19.30245 -19.27818 -19.27446 -19.27385 -19.27309 -19.25983 -19.25945 -19.25814 -19.24683 -1.21021 -1.17026 -1.16806 -1.16072 -1.15784 -1.15182 -1.14303 -1.14187 -1.13167 -0.71489 -0.70218 -0.69397 -0.68695 -0.68446 -0.68378 -0.67853 -0.67698 -0.67147 -0.66250 -0.58282 -0.57486 -0.56059 -0.54853 -0.53233 -0.52851 -0.52644 -0.50908 -0.50141 -0.48065 -0.47072 -0.47000 -0.46571 -0.45927 -0.45732 -0.45301 -0.44139 -0.12949 -0.10909 -0.08903 -0.07692 -0.07643 -0.05970 -0.04970 -0.03465 -0.02204 -0.01728 -0.00977 0.00138 0.00593 0.01005 0.01225 0.02141 0.02453 0.02918 0.03554 0.04236 0.05226 0.06010 0.06494 0.06781 0.07689 0.07769 0.08340 0.09276 0.09547 0.10040 0.10493 0.11473 0.12229 0.12591 0.12926 0.13479 0.14238 0.14639 0.15042 0.15380 0.16011 0.17049 0.17573 0.17981 0.18888 0.19316 0.20635 0.21627 0.24389 0.25217 0.25825 0.29506 0.31926 0.32339 0.33630 0.36766 0.37678 0.38734 0.39463 0.40174 0.40374 0.41480 0.41749 0.43774 0.44675 0.46179 0.47126 0.47656 0.48162 0.49515 0.50866 0.50970 0.52492 0.55054 0.77017 0.78235 0.78514 0.80772 0.81587 0.84297 0.84590 0.84865 0.85434 0.87014 0.87877 0.88886 0.89394 0.90788 0.91778 0.92685 0.92836 0.93623 0.94378 0.94678 0.95420 0.96353 0.97042 0.97515 0.98575 0.99719 1.00554 1.06917 1.09451 1.10478 1.11875 1.12422 1.13823 1.15262 1.15818 1.16592 1.17211 1.18467 1.20026 1.21158 1.23045 1.24098 1.26479 1.28149 1.29037 1.29486 1.31608 1.32594 1.33869 1.35844 1.36473 1.38918 1.40482 1.40719 1.42530 1.43493 1.45453 1.46133 1.47645 1.50186 1.51563 1.52276 1.53191 1.56287 1.57517 1.57703 1.62097 1.63437 1.65081 1.70847 1.70928 1.73020 1.78568 1.84246 1.88505 1.89382 1.89963 1.90877 1.91483 1.91973 1.94609 2.01939 2.06218 2.10453 2.10813 2.13317 2.15914 2.17585 2.18753 2.21128 2.21385 2.24202 2.24428 2.26926 2.33362 2.34055 2.37281 2.39169 2.42014 2.42271 2.43051 2.50088 2.51172 2.54849 2.56014 2.58696 2.59817 2.62418 2.63208 2.67850 2.71036 2.73303 2.93877 2.94432 2.95503 2.96249 2.97763 2.98665 2.99153 2.99230 3.00123 3.01595 3.02515 3.02732 3.04064 3.05429 3.07918 3.11255 3.12912 3.14044 3.15652 3.16854 3.17305 3.18094 3.19065 3.20167 3.20805 3.25225 3.46187 3.54773 3.55340 3.56732 3.58551 3.59674 3.60305 3.60907 3.61714 3.69790 3.72203 3.73804 3.75991 3.77129 3.77669 3.78338 3.79425 3.80030 3.81019 4.79467 4.81674 4.81858 4.83944 4.86921 4.87323 4.89698 4.90714 4.97152 5.17091 5.22962 5.24033 5.25066 5.28010 5.30978 5.32490 5.35679 5.48056 5.51796 5.52559 5.53068 5.53714 5.54480 5.55170 5.57099 5.60576 5.71560 49.71636 49.72190 49.75020 49.75526 49.75875 49.77746 49.78792 49.79823 49.82365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.779971 0.485677 0.302665 0.511191 0.308141 0.377318 -0.710228 0.324135 -0.559255 0.368369 0.413013 0.431790 -0.621955 0.310956 -0.681119 0.315668 -0.673694 0.317568 -0.728189 0.427265 0.338073 -0.658377 0.320283 0.344844 -0.657214 0.421840 0.325844 0.425361 1.00000 -3.9918 0.2858 2.0650 4.5034 12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347 34.3001 -15.4150 -18.8851 3.0092 2.0298 0.6347 -165.9648 32.2985 14.4748 -37.0479 -93.6397 -1.9024 23.4500 -12.5899 25.4373 1.1316 -770.9654 -473.0546 -355.1295 170.3538 -132.3345 74.7570 44.1474 21.8262 -17.0676 -227.7593 -324.5338 -168.5679 -22.7222 21.3236 -48.9329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF137 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6579546 RMSD=6.444e-09 Dipole=-1.5209217,-0.7555488,-0.5050316 Quadrupole=5.5742003,-12.139146,6.5649457,3.7638742,18.441933,5.6453876 PG=C01 [X(H19O9)] 0 -1.7427639619 0.1953698833 -2.4556504042 0 -2.1035467519 -0.5732581 -2.955183561 0 -1.6853479699 0.9207159942 -3.0888151734 0 2.0706649511 1.6533532541 0.8204234241 0 -2.1619093576 -2.4998371151 -4.4123026249 0 2.072841471 -1.4937749538 1.8874545966 0 -2.7840804991 0.7743871563 0.0683250355 0 -3.6922802003 1.0909311779 0.0639901404 0 1.1325327702 1.7524992304 0.3673051134 0 0.4202223748 1.6585967231 1.0540027916 0 -2.5267098524 0.5969703284 -0.8583602166 0 0.9664441866 0.9623980478 -0.2987553373 0 -2.6868048814 -1.9508805863 -3.8196646052 0 -3.6073764916 -2.1968784758 -3.9606151064 0 3.2910441097 1.3794703895 1.5446480235 0 4.1497469436 1.6851998545 1.2354458703 0 2.9970047302 -1.212931909 2.0154641996 0 3.3961687154 -1.7986426036 2.6655820828 0 -0.8897115336 0.9548617321 1.9111184209 0 -1.6751879629 0.956189546 1.301834024 0 -1.1694756939 1.3389414662 2.749912028 0 0.2512624343 -1.5488901007 1.4103929731 0 -0.2451261768 -2.3443711329 1.6333413266 0 -0.2408299039 -0.7916142646 1.7881619964 0 0.6261272522 -0.2352710657 -1.0583525585 0 -0.1673241776 -0.1595319198 -1.6273936837 0 0.4666607718 -0.9495891881 -0.4147812223 0 3.3516047209 0.4184863393 1.7736533217 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7428,.1954,-2.4556;-2.1035,-.5733,-2.9552;-1.6853,.9207,-3.0888;2.0707,1.6534,.8204;-2.1619,-2.4998,-4.4123;2.0728,-1.4938,1.8875;-2.7841,.7744,.0683;-3.6923,1.0909,.064;1.1325,1.7525,.3673;.4202,1.6586,1.054;-2.5267,.597,-.8584;.9664,.9624,-.2988;-2.6868,-1.9509,-3.8197;-3.6074,-2.1969,-3.9606;3.291,1.3795,1.5446;4.1497,1.6852,1.2354;2.997,-1.2129,2.0155;3.3962,-1.7986,2.6656;-.8897,.9549,1.9111;-1.6752,.9562,1.3018;-1.1695,1.3389,2.7499;.2513,-1.5489,1.4104;-.2451,-2.3444,1.6333;-.2408,-.7916,1.7882;.6261,-.2353,-1.0584;-.1673,-.1595,-1.6274;.4667,-.9496,-.4148;3.3516,.4185,1.7737; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF137 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 584.6670853886 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0233732517 0.000000 0.985133 0.000000 0.964532 1.557147 0.000000 5.234560 6.052855 5.470515 0.000000 3.356831 2.416259 3.698502 7.908546 0.000000 6.022841 6.460705 6.687078 3.323097 7.657168 0.000000 2.791067 3.379479 3.346066 4.990670 5.584234 5.660696 0.000000 3.309265 3.795920 3.741247 5.839525 5.939095 6.575892 0.961793 0.000000 4.319845 5.188477 4.536197 1.046536 7.195857 3.705851 4.047956 4.879395 0.000000 4.374609 5.236808 4.705405 1.666898 7.337607 3.655576 3.467123 4.267909 0.993860 0.000000 1.824059 2.438272 2.405749 5.007007 4.727981 5.750355 0.977989 1.566296 4.028344 3.669958 0.000000 3.546877 4.340472 3.849438 1.717348 6.220526 3.469354 3.773133 4.674593 1.046653 1.616479 3.556518 0.000000 2.712589 1.727820 3.127799 7.560055 0.963373 7.445427 4.749001 5.034518 6.770013 6.814292 3.909795 5.850660 0.000000 3.385934 2.430749 3.764787 8.361984 1.544403 8.182857 5.073322 5.197533 7.536260 7.498842 4.312472 6.656582 0.963241 0.000000 6.537867 7.291313 6.814977 1.445281 8.959296 3.139598 6.281146 7.144398 2.486857 2.925792 6.342950 2.995972 8.694928 9.522941 0.000000 7.110940 7.859115 7.302876 2.120340 9.447148 3.852860 7.090114 7.951280 3.140347 3.734030 7.081196 3.606887 9.247360 10.111506 0.962521 0.000000 6.666302 7.150675 7.247796 3.240651 8.341865 0.974339 6.415741 7.339112 3.871236 3.976165 6.484291 3.769728 8.179180 8.961000 2.651165 3.215029 0.000000 7.524077 7.958734 8.144312 4.132535 9.026647 1.565127 7.180648 8.084802 4.797576 4.837969 7.296412 4.723791 8.892928 9.649597 3.371639 3.840616 0.961791 0.000000 4.513668 5.243037 5.062958 3.231305 7.317041 3.843579 2.648979 3.359284 2.666282 1.716338 3.236953 2.885986 6.671938 7.196973 4.218212 5.136737 4.451604 5.149735 0.000000 3.834332 4.543666 4.390804 3.840470 6.695698 4.515861 1.668604 2.370459 3.064433 2.223857 2.349589 3.088713 5.975297 6.431840 4.990149 5.870752 5.200360 5.930225 0.994084 0.000000 5.360438 6.089098 5.876374 3.784216 8.186481 4.390983 3.180657 3.693268 3.338726 2.346365 3.925842 3.741432 7.502303 7.967218 4.620665 5.541447 4.940752 5.540456 0.964033 1.580878 0.000000 4.686670 5.055219 5.485644 3.729967 6.374283 1.883819 4.051181 4.932848 3.572652 3.231646 4.179604 3.120776 6.012266 6.645052 4.222984 5.068345 2.831621 3.395337 2.796662 3.162028 3.486026 0.000000 5.041136 5.257864 5.918935 4.691005 6.344134 2.482149 4.315347 5.113417 4.503903 4.099033 4.479474 4.016917 5.987646 6.528310 5.136084 5.975841 3.455081 3.823921 3.373068 3.612295 3.958275 0.963793 0.000000 4.608675 5.100659 5.366900 3.501056 6.712252 2.419910 3.446494 4.292931 3.221409 2.641877 3.762645 2.981492 6.226910 6.808586 4.152956 5.071220 3.273033 3.874498 1.867175 2.312729 2.515276 0.978944 1.560462 0.000000 2.783799 3.341156 3.286640 3.030411 4.914304 3.514910 3.730728 4.654794 2.498035 2.844499 3.266956 1.458497 4.641517 5.494869 4.060146 4.622295 4.003153 4.897443 3.540048 3.505155 4.495021 2.821493 3.528824 3.027173 0.000000 1.814931 2.383936 2.367928 3.779809 4.148628 4.376380 3.255009 4.104845 3.053574 3.292520 2.594303 2.075918 3.789824 4.629110 4.938693 5.498726 4.938931 5.815050 3.779522 3.478342 4.733977 3.366553 3.925808 3.474328 0.979341 0.000000 3.218328 3.633350 3.908918 3.297555 5.029197 2.859413 3.711173 4.657224 2.890731 2.993679 3.398364 1.979631 4.747648 5.543144 4.152231 4.819802 3.518250 4.334922 3.297952 3.341598 4.234336 1.933085 2.578151 2.319150 0.974610 1.580049 0.000000 6.624906 7.287258 7.019026 2.018502 8.785300 2.303243 6.378201 7.279522 2.946470 3.263246 6.443131 3.206198 8.565133 9.388790 0.989748 1.590994 1.686932 2.390227 4.277307 5.077439 4.715982 3.689804 4.537570 3.790797 3.984455 4.927889 3.870889 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8554,-.0141,-.9392;-3.5733,-.5651,-.55;-3.115,.1543,-1.8527;2.3396,.338,-1.4772;-4.8876,-2.5203,-.0134;2.5407,-1.3136,1.3994;-1.8594,2.14,.5299;-2.4777,2.868,.6425;1.3681,.7269,-1.4632;1.284,1.3846,-.7229;-2.3111,1.4438,.0123;.6795,-.0262,-1.2303;-4.7932,-1.5743,.142;-5.601,-1.2859,.5802;3.6691,-.2042,-1.3122;4.1439,-.6255,-2.0358;3.3482,-1.5862,.9274;3.9763,-1.9102,1.5797;.7762,2.0441,.7781;-.2022,2.2075,.7123;1.1865,2.853,1.1046;.8805,-.5405,1.8413;.536,-.6982,2.7274;.8906,.4293,1.7087;-.264,-1.0017,-.6961;-1.2097,-.7644,-.7883;-.0706,-1.0999,.2541;3.7105,-.7873,-.5135; 1.0326972 0.3735876 0.3488285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.33D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665880630028 -688.684598833666 -0.018718203639 -688.684686618811 -0.000087785145 -688.684729937530 -0.000043318719 -688.684741878975 -0.000011941445 -688.684741998277 -0.000000119303 -688.684742053691 -0.000000055413 -688.684742054680 -0.000000000989 -688.684742054793 -0.000000000113 -688.684742055 9 6.863832786867e+02 -2.785584171509e+03 8.258724386300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2080.300S Tue Aug 1 13:05:17 2023 -19.30282 -19.27745 -19.27349 -19.27304 -19.27247 -19.26066 -19.26017 -19.25756 -19.24708 -1.20955 -1.16890 -1.16660 -1.15931 -1.15630 -1.15138 -1.14231 -1.14036 -1.13089 -0.71408 -0.70160 -0.69257 -0.68569 -0.68320 -0.68182 -0.67803 -0.67572 -0.67040 -0.66166 -0.58291 -0.57444 -0.56069 -0.54833 -0.53265 -0.52908 -0.52634 -0.50923 -0.50237 -0.48050 -0.47068 -0.46989 -0.46588 -0.46080 -0.45851 -0.45336 -0.44258 -0.13030 -0.10959 -0.09003 -0.07849 -0.07689 -0.06068 -0.05097 -0.03582 -0.02308 -0.01798 -0.01033 0.00074 0.00491 0.00893 0.01167 0.02031 0.02353 0.02873 0.03449 0.04003 0.04908 0.05747 0.06273 0.06501 0.07322 0.07698 0.08150 0.08968 0.09242 0.09644 0.10167 0.11224 0.11758 0.12169 0.12588 0.13072 0.13851 0.14313 0.14619 0.14912 0.15695 0.16677 0.17167 0.17531 0.18361 0.18759 0.19950 0.20782 0.23673 0.24321 0.25215 0.27913 0.30607 0.31002 0.32252 0.34956 0.35587 0.36003 0.36621 0.37466 0.37828 0.38025 0.38378 0.39474 0.39613 0.41679 0.42653 0.43263 0.44368 0.44995 0.45787 0.46444 0.46760 0.47860 0.48044 0.48543 0.49212 0.49980 0.50795 0.52654 0.54778 0.55420 0.56729 0.58257 0.59611 0.60982 0.61366 0.62237 0.62478 0.63434 0.65891 0.66129 0.66752 0.67251 0.68189 0.68639 0.70384 0.71401 0.72055 0.72493 0.73389 0.74108 0.75019 0.75266 0.76137 0.77322 0.78153 0.79119 0.80156 0.80768 0.81800 0.82170 0.82340 0.83003 0.84423 0.84805 0.85442 0.86386 0.86773 0.87679 0.88534 0.89072 0.90363 0.90680 0.92329 0.92999 0.93712 0.95347 0.95745 0.96345 0.96729 0.98298 0.99051 0.99874 1.00158 1.00822 1.01113 1.02583 1.03075 1.04082 1.04116 1.04269 1.05240 1.05515 1.07150 1.08657 1.08989 1.10380 1.11244 1.13491 1.14987 1.15216 1.15974 1.16447 1.17705 1.18821 1.20030 1.20906 1.21159 1.21548 1.22003 1.23083 1.24913 1.25947 1.26973 1.27416 1.28332 1.29994 1.34448 1.34965 1.36078 1.37091 1.37806 1.39143 1.39938 1.40995 1.41541 1.42755 1.43596 1.44288 1.45666 1.47698 1.49057 1.50677 1.52494 1.54460 1.55856 1.56952 1.58060 1.59059 1.61614 1.62326 1.64820 1.66236 1.69010 1.74524 1.76963 1.80345 1.85641 1.86517 1.88791 1.89857 1.96347 1.97508 1.99004 2.04475 2.06722 2.08380 2.09410 2.10867 2.20272 2.20454 2.55563 2.57487 2.59185 2.59597 2.60454 2.61037 2.62130 2.63601 2.66814 2.68511 2.69529 2.70344 2.72893 2.74418 2.79106 2.82457 2.84751 2.85698 2.87566 2.91476 2.97078 2.97546 3.00454 3.01276 3.02415 3.04047 3.06326 3.07294 3.09437 3.10926 3.13167 3.13819 3.15328 3.15493 3.16426 3.17515 3.18768 3.19417 3.20193 3.21258 3.22334 3.23509 3.24218 3.25276 3.26516 3.27942 3.28399 3.29957 3.31175 3.31504 3.32366 3.32896 3.34447 3.35259 3.36297 3.37465 3.38059 3.39596 3.40400 3.41532 3.43974 3.45022 3.46451 3.49774 3.55783 3.63888 3.64184 3.67204 3.68501 3.71781 3.73755 3.78346 3.79400 3.81257 3.83696 3.85856 3.86032 3.86465 3.86809 3.88234 3.90487 3.93142 3.97099 3.98091 3.99713 4.00453 4.01956 4.03107 4.05338 4.07118 4.09540 4.11383 4.13540 4.16329 4.17338 4.19342 4.21664 4.24953 4.26392 4.27723 4.29622 4.32983 4.44006 4.45077 4.49538 4.50095 4.51454 4.52568 4.53153 4.54237 4.58519 4.65062 4.67604 4.69876 4.70262 4.71516 4.72870 4.73571 4.75025 4.75964 4.78990 4.86706 4.91280 4.92706 4.94193 4.97150 4.99076 4.99337 5.00445 5.02094 5.02622 5.05163 5.05717 5.06795 5.07636 5.08653 5.08949 5.09622 5.10041 5.11020 5.11783 5.12856 5.13196 5.15296 5.17906 5.18753 5.19551 5.21770 5.22554 5.23965 5.24388 5.25793 5.27942 5.28600 5.29960 5.30603 5.31449 5.31999 5.32217 5.33866 5.35285 5.35512 5.37065 5.39099 5.40546 5.42212 5.42846 5.43856 5.44599 5.44767 5.45102 5.45613 5.46449 5.47300 5.49221 5.50574 5.52740 5.54590 5.55701 5.59484 5.60559 5.62323 5.63607 5.64451 5.65152 5.66933 5.67344 5.69476 5.70160 5.73886 5.74446 5.78389 6.54176 6.65948 6.78947 6.81066 6.82786 6.83726 6.85088 6.86406 6.87021 6.87168 6.87705 6.88875 6.89699 6.90826 6.92678 6.92930 6.95252 6.97848 7.01960 14.19409 14.20978 14.21732 14.22174 14.22649 14.23353 14.24325 14.24768 14.24999 14.25695 14.26496 14.27503 14.28458 14.29110 14.29612 14.29974 14.30653 14.31286 14.32120 14.32836 14.34433 14.34940 14.35577 14.35979 14.38144 14.38938 14.40879 14.52777 14.53204 14.53316 14.54835 14.55771 14.56632 14.56886 14.57799 14.67307 14.78946 14.89422 14.90582 14.91267 14.92093 14.92543 14.95357 14.96146 14.96349 49.83562 49.84547 49.85651 49.86761 49.89496 49.90828 49.91869 49.92319 49.94768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.749055 0.485809 0.262848 0.590592 0.252638 0.375302 -0.653461 0.251361 -0.721552 0.400068 0.419979 0.571305 -0.507797 0.254040 -0.673971 0.256340 -0.615937 0.253342 -0.689593 0.454242 0.286176 -0.618813 0.276676 0.352826 -0.709524 0.435949 0.315775 0.444435 1.00000 -3.7325 0.2478 1.8811 4.1871 11.4771 -37.2834 -40.6891 2.9696 1.6153 0.6290 33.6422 -15.1182 -18.5240 2.9696 1.6153 0.6290 -158.0139 31.2601 13.0551 -35.0392 -90.7013 -2.6978 23.0459 -12.0462 24.8400 0.7334 -804.7698 -474.0947 -354.6116 161.9872 -133.9402 71.9015 44.3102 19.6425 -17.2815 -233.3691 -325.8830 -168.0120 -22.4477 20.9397 -47.5064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF137 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6847421 RMSD=6.832e-09 Dipole=-1.4104556,-0.6976863,-0.4873681 Quadrupole=5.6121697,-11.8440767,6.231907,3.8604384,18.0335199,5.6503314 PG=C01 [X(H19O9)] 0 -1.7427639619 0.1953698833 -2.4556504042 0 -2.1035467519 -0.5732581 -2.955183561 0 -1.6853479699 0.9207159942 -3.0888151734 0 2.0706649511 1.6533532541 0.8204234241 0 -2.1619093576 -2.4998371151 -4.4123026249 0 2.072841471 -1.4937749538 1.8874545966 0 -2.7840804991 0.7743871563 0.0683250355 0 -3.6922802003 1.0909311779 0.0639901404 0 1.1325327702 1.7524992304 0.3673051134 0 0.4202223748 1.6585967231 1.0540027916 0 -2.5267098524 0.5969703284 -0.8583602166 0 0.9664441866 0.9623980478 -0.2987553373 0 -2.6868048814 -1.9508805863 -3.8196646052 0 -3.6073764916 -2.1968784758 -3.9606151064 0 3.2910441097 1.3794703895 1.5446480235 0 4.1497469436 1.6851998545 1.2354458703 0 2.9970047302 -1.212931909 2.0154641996 0 3.3961687154 -1.7986426036 2.6655820828 0 -0.8897115336 0.9548617321 1.9111184209 0 -1.6751879629 0.956189546 1.301834024 0 -1.1694756939 1.3389414662 2.749912028 0 0.2512624343 -1.5488901007 1.4103929731 0 -0.2451261768 -2.3443711329 1.6333413266 0 -0.2408299039 -0.7916142646 1.7881619964 0 0.6261272522 -0.2352710657 -1.0583525585 0 -0.1673241776 -0.1595319198 -1.6273936837 0 0.4666607718 -0.9495891881 -0.4147812223 0 3.3516047209 0.4184863393 1.7736533217