Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF3 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7776,1.06,-1.6163;-.4127,1.471,-.7759;-1.1993,1.765,-2.1108;3.1631,-.2196,.2582;.338,-2.0522,1.0549;.1042,-1.7383,1.9322;-2.0612,-.9665,.057;-1.8005,-.3654,-.6556;1.0618,-1.4668,.7733;-1.2781,-1.5256,.2157;2.2139,-.1687,.1359;2.0453,-.2126,-.8384;1.4504,-.2436,-2.4057;1.1744,-1.1279,-2.6551;.6194,.2659,-2.2832;-1.4174,.4627,2.2214;-2.1503,.8542,2.698;-1.8082,-.0497,1.4722;.2466,1.9039,.6181;1.0632,1.3827,.6348;-.3264,1.5032,1.3065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071349/Gau-33339.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071349/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF3/o #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 7H2O-solo/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 1.0042 0.9588 1.7398 1.6017 0.9584 0.9606 0.9726 1.8957 0.968 0.9751 1.7051 1.8489 0.9897 1.6768 0.9593 0.9823 0.9579 0.9882 1.7636 0.9688 0.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 5 4 4 9 12 12 14 1 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 16 16 19 19 19 3 15 15 9 10 10 10 18 18 7 9 12 12 14 15 15 13 18 21 21 20 21 21 106.8845 102.4645 119.4111 104.415 96.0841 109.823 105.0515 103.7166 93.1013 156.3309 122.4025 106.9771 101.6647 111.2281 100.0202 105.498 164.5158 106.6529 119.3576 99.0469 102.5072 105.0616 105.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 11 7 16 1 5 11 7 16 2 9 12 18 21 2 9 12 18 21 19 11 13 16 19 19 11 13 16 19 5 1 2 2 8 5 1 2 2 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.5503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7322 170.2142 170.8514 165.7513 178.0887 177.5605 185.2571 191.9206 184.5987 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 3 3 15 15 2 3 6 6 10 10 6 9 8 18 8 8 10 10 4 4 9 9 12 14 17 17 18 18 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 16 16 19 19 19 19 15 15 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 15 15 19 19 19 19 20 21 20 21 13 13 4 12 4 12 7 7 5 5 17 21 17 21 14 15 14 15 1 1 2 20 2 20 -141.124 110.4766 -13.9533 -122.3527 40.327 158.1067 90.0528 -150.2403 -169.9522 -50.2453 33.9114 -73.8195 94.5885 -10.5097 105.2131 -19.3476 -149.6419 85.7974 98.3615 -152.3738 -32.1802 77.0845 -18.3739 97.129 -101.3842 154.1179 11.4256 -93.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 396.3588792134 21 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= 238 RedAO= T EigKep= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00235 0.00335 0.00375 0.00533 0.00576 0.01120 0.01387 0.01488 0.01665 0.01722 0.02022 0.02597 0.02796 0.03078 0.03443 0.03566 0.03849 0.04756 0.05020 0.05227 0.05527 0.05654 0.06403 0.06792 0.07505 0.07671 0.07863 0.08642 0.09059 0.09734 0.09837 0.10166 0.10988 0.12040 0.12739 0.13625 0.14743 0.16738 0.18551 0.20779 0.41655 0.46981 0.48272 0.49936 0.50180 0.51083 0.52231 0.53495 0.54081 0.55274 0.55333 0.55707 0.55966 0.55971 0.58667 0.86463 -4.67663258e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.88969 1.81763 3.36969 3.13233 1.81725 1.82839 1.83795 3.63747 1.83602 1.84621 3.29714 3.59922 1.86726 3.25808 1.81766 1.85559 1.81629 1.87060 3.50661 1.83972 1.84589 1.87297 1.78724 2.13107 1.82665 1.61570 1.98196 1.83767 1.87076 1.59961 2.62641 2.21224 1.87243 1.77370 2.07597 1.81739 1.85645 2.86003 1.88047 2.25195 1.73154 1.83154 1.88370 1.84459 2.94197 2.85670 2.91861 2.93751 2.82498 3.08776 3.08740 3.23097 3.48978 3.24437 -2.43032 1.92623 -0.15171 -2.07835 0.43748 2.52916 1.73695 -2.39159 -2.87751 -0.72286 0.25652 -1.61473 1.78170 -0.10886 2.06593 -0.35224 -2.39472 1.47030 1.70337 -2.57233 -0.68441 1.32308 -0.15375 2.05314 -1.92047 2.49128 0.15276 -1.71868 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00009 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00018 0.00012 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00002 0.00004 -0.00000 0.00001 -0.00003 -0.00002 -0.00018 -0.00002 -0.00006 -0.00012 -0.00003 0.00006 0.00000 0.00001 -0.00007 -0.00007 0.00009 0.00010 -0.00010 0.00002 0.00007 -0.00006 -0.00023 0.00018 0.00013 0.00005 -0.00001 0.00006 0.00027 0.00009 -0.00006 -0.00022 -0.00003 -0.00010 -0.00010 -0.00001 0.00009 0.00006 -0.00001 -0.00020 -0.00028 -0.00098 -0.00115 0.00014 0.00010 0.00007 0.00003 0.00021 0.00029 -0.00017 -0.00023 -0.00005 0.00013 -0.00009 0.00010 -0.00064 -0.00061 -0.00057 -0.00053 0.00131 0.00138 -0.00002 -0.00013 -0.00007 -0.00018 0.00002 0.00002 -0.00019 -0.00000 0.00002 0.00001 0.00002 -0.00022 0.00001 0.00002 0.00030 -0.00028 -0.00001 0.00034 0.00001 0.00004 0.00002 -0.00001 -0.00014 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00007 -0.00004 -0.00003 0.00006 -0.00004 0.00008 -0.00013 -0.00003 0.00001 0.00009 -0.00002 -0.00000 0.00001 -0.00007 -0.00006 -0.00012 -0.00003 0.00004 -0.00001 0.00015 0.00012 -0.00003 0.00010 0.00006 0.00002 0.00014 0.00001 0.00020 -0.00006 0.00014 0.00013 0.00012 0.00011 0.00001 -0.00002 0.00008 -0.00010 0.00019 0.00001 -0.00010 -0.00011 0.00029 0.00024 -0.00014 -0.00000 -0.00020 -0.00006 -0.00024 -0.00022 -0.00007 -0.00005 -0.00012 -0.00002 0.00002 0.00002 -0.00025 -0.00025 0.00003 0.00003 -0.00029 0.00001 0.00003 0.00001 0.00003 -0.00017 0.00003 0.00003 0.00012 -0.00015 0.00001 0.00031 0.00001 0.00007 0.00004 0.00002 -0.00010 0.00001 0.00003 -0.00007 -0.00000 -0.00017 -0.00004 0.00001 -0.00015 -0.00006 0.00012 -0.00004 0.00009 -0.00019 -0.00010 0.00010 0.00019 -0.00013 0.00002 0.00008 -0.00012 -0.00029 0.00006 0.00011 0.00009 -0.00002 0.00021 0.00039 0.00006 0.00003 -0.00016 -0.00002 0.00004 -0.00009 0.00019 0.00003 0.00020 0.00011 -0.00008 -0.00017 -0.00097 -0.00117 0.00022 0.00000 0.00026 0.00004 0.00012 0.00018 0.00012 0.00001 -0.00020 0.00013 -0.00029 0.00003 -0.00089 -0.00083 -0.00064 -0.00058 0.00119 0.00136 -0.00000 -0.00011 -0.00032 -0.00043 1.88972 1.81766 3.36941 3.13234 1.81728 1.82840 1.83798 3.63729 1.83604 1.84624 3.29726 3.59907 1.86727 3.25839 1.81767 1.85566 1.81633 1.87062 3.50651 1.83973 1.84591 1.87290 1.78724 2.13090 1.82661 1.61572 1.98180 1.83761 1.87089 1.59957 2.62650 2.21205 1.87233 1.77380 2.07617 1.81726 1.85647 2.86011 1.88035 2.25166 1.73160 1.83165 1.88379 1.84457 2.94218 2.85708 2.91867 2.93755 2.82483 3.08774 3.08744 3.23088 3.48996 3.24440 -2.43013 1.92634 -0.15179 -2.07851 0.43651 2.52799 1.73717 -2.39159 -2.87725 -0.72282 0.25664 -1.61455 1.78181 -0.10885 2.06573 -0.35211 -2.39501 1.47033 1.70248 -2.57316 -0.68505 1.32250 -0.15256 2.05450 -1.92047 2.49117 0.15244 -1.71911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001450 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.338298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 1.0 0.9618 1.7832 1.6576 0.9616 0.9675 0.9726 1.9249 0.9716 0.977 1.7448 1.9046 0.9881 1.7241 0.9619 0.9819 0.9611 0.9899 1.8556 0.9735 0.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 5 4 4 9 12 12 14 1 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 16 16 19 19 19 3 15 15 9 10 10 10 18 18 7 9 12 12 14 15 15 13 18 21 21 20 21 21 107.3134 102.4014 122.1014 104.6593 92.573 113.5579 105.291 107.1868 91.6508 150.4819 126.7521 107.2822 101.6256 118.9446 104.1286 106.3665 163.8678 107.7431 129.0271 99.2099 104.9396 107.9278 105.687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 5 11 7 16 1 5 11 7 2 9 12 18 21 2 9 12 18 19 11 13 16 19 19 11 13 16 5 1 2 2 8 5 1 2 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 168.5624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.6766 167.2242 168.3072 161.8595 176.9156 176.8951 185.1209 199.9494 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 3 3 15 15 2 3 6 6 10 10 6 9 8 18 8 8 10 10 4 4 9 9 12 14 17 17 18 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 16 19 19 19 19 15 15 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 15 15 19 19 19 20 21 20 21 13 13 4 12 4 12 7 7 5 5 17 21 17 21 14 15 14 15 1 1 2 20 2 -139.2472 110.3647 -8.6925 -119.0806 25.0657 144.9101 99.52 -137.0279 -164.8692 -41.4171 14.6974 -92.5173 102.0838 -6.2371 118.369 -20.182 -137.2073 84.2418 97.5957 -147.3837 -39.2138 75.8068 -8.8094 117.6362 -110.0347 142.7399 8.7523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188696903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7776,1.06,-1.6163;-.4127,1.4711,-.7759;-1.1993,1.765,-2.1108;3.1631,-.2196,.2582;.338,-2.0522,1.0549;.1042,-1.7383,1.9321;-2.0612,-.9665,.057;-1.8005,-.3654,-.6556;1.0618,-1.4668,.7733;-1.2781,-1.5256,.2157;2.2139,-.1687,.1359;2.0453,-.2126,-.8384;1.4504,-.2436,-2.4057;1.1745,-1.1279,-2.6551;.6194,.2659,-2.2832;-1.4174,.4627,2.2214;-2.1503,.8542,2.698;-1.8082,-.0497,1.4722;.2466,1.9039,.6181;1.0632,1.3827,.6348;-.3264,1.5032,1.3065; 0.000000 1.004205 0.000000 0.958841 1.577063 0.000000 4.547591 4.088285 5.346181 0.000000 4.250398 4.040869 5.191932 3.460391 0.000000 4.604317 4.230921 5.506155 3.803397 0.960568 0.000000 2.924737 3.058227 3.592088 5.281250 2.816166 2.966597 0.000000 2.000251 2.304989 2.649056 5.049195 3.216341 3.494202 0.968013 0.000000 3.934289 3.633894 4.886252 2.497253 0.972560 1.527644 3.242932 3.383528 0.000000 3.208138 3.272959 4.030742 4.629526 1.895704 2.214133 0.975150 1.542153 2.406244 0.000000 3.678174 3.227863 4.520703 0.958449 2.812610 3.184501 4.349555 4.096425 1.848907 3.747234 0.000000 3.192740 2.979986 4.007187 1.565898 3.143810 3.711026 4.270039 3.853239 2.266685 3.725659 0.989683 0.000000 2.699301 3.011170 3.337975 3.167135 4.060084 4.781570 4.349483 3.694043 3.428336 3.994978 2.654852 1.676763 0.000000 3.110674 3.578364 3.781495 3.642418 3.913829 4.749809 4.224954 3.664672 3.446962 3.796636 3.128862 2.212841 0.959314 0.000000 1.739848 2.188538 2.363239 3.628363 4.073799 4.695916 3.765732 2.983928 3.541241 3.613123 2.929710 2.085598 0.982337 1.545601 0.000000 3.936289 3.318162 4.528989 5.029988 3.281247 2.691309 2.672416 3.018222 3.459227 2.827675 4.234894 4.669973 5.489355 5.746961 4.947638 0.000000 4.532113 3.932906 4.985834 5.944559 4.163945 3.519983 3.209071 3.585587 4.405566 3.547726 5.163022 5.589904 6.341734 6.605900 5.729751 0.957895 0.000000 3.439846 3.051898 4.062237 5.120237 2.964869 2.592343 1.705131 2.151115 3.276241 2.009553 4.239950 4.496111 5.068926 5.205106 4.482881 0.988201 1.560975 0.000000 2.598838 1.601674 3.091439 3.625569 3.981176 3.874636 3.725592 3.311016 3.471344 3.774738 2.898030 3.136275 3.899267 4.557021 3.352601 2.723366 3.342586 2.961135 0.000000 2.925792 2.043548 3.578178 2.668174 3.535656 3.513351 3.951479 3.594692 2.852878 3.757123 1.995053 2.383280 3.469842 4.139943 3.155843 3.084945 3.855136 3.316281 0.968827 0.000000 2.990475 2.084442 3.536738 4.030315 3.625651 3.329294 3.266536 3.084563 3.321464 3.357021 3.258624 3.628951 4.470852 4.986892 3.913006 1.763551 2.384127 2.152841 0.981207 1.548036 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7063,-1.9251,-.3849;-.3408,-1.6029,.4932;-.8084,-2.8757,-.312;-1.9312,2.0239,1.5088;.6073,2.0913,-.8419;1.405,2.166,-.312;1.4506,-.4539,-1.703;.7315,-1.0599,-1.4736;-.1036,1.958,-.1918;1.0574,.4369,-1.6507;-1.3854,1.4054,1.0207;-1.992,.8773,.444;-2.7514,-.1784,-.6144;-2.7261,.1537,-1.5141;-2.1166,-.9277,-.5933;2.5806,-.0409,.6833;3.4149,-.4866,.8345;2.3028,-.2648,-.2382;.236,-.8686,1.7945;-.2858,-.0528,1.8238;1.1416,-.5838,1.5463; 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0.000000 0.999982 0.000000 0.961849 1.580378 0.000000 4.659794 4.170782 5.433961 0.000000 4.278219 3.987708 5.219450 3.569312 0.000000 4.431922 3.980678 5.318366 3.913818 0.967541 0.000000 2.886997 3.023157 3.584116 5.378444 2.816466 2.865242 0.000000 1.959635 2.271622 2.637766 5.155279 3.256930 3.383066 0.971579 0.000000 4.076992 3.706029 5.024005 2.596964 0.972600 1.535703 3.327697 3.515852 0.000000 3.169423 3.216171 4.016542 4.701979 1.924865 2.192818 0.976974 1.548902 2.479422 0.000000 3.810693 3.331858 4.637571 0.961648 2.850271 3.196370 4.428701 4.198975 1.904624 3.787966 0.000000 3.333389 3.090173 4.142947 1.570256 3.159508 3.672747 4.281160 3.903824 2.315697 3.688054 0.988110 0.000000 2.740053 3.032515 3.403536 3.230211 4.050993 4.673578 4.192843 3.574412 3.485397 3.804947 2.694229 1.724100 0.000000 3.212179 3.666090 3.885873 3.809904 4.080924 4.829072 4.160995 3.637257 3.662687 3.720839 3.278829 2.345820 0.961866 0.000000 1.783165 2.223854 2.434695 3.715994 4.064980 4.552248 3.617059 2.858017 3.626554 3.439204 3.014266 2.182480 0.981937 1.556170 0.000000 4.032333 3.431041 4.658173 5.126570 2.957949 2.174232 2.685925 3.084702 3.323422 2.771162 4.315305 4.720472 5.461298 5.797206 4.963107 0.000000 4.771260 4.185130 5.291377 6.026294 3.779777 2.935265 3.296219 3.761699 4.222381 3.521764 5.244709 5.675542 6.392856 6.717781 5.850243 0.961141 0.000000 3.520586 3.142539 4.158661 5.299511 2.820436 2.280632 1.744773 2.233833 3.305068 2.024085 4.402878 4.612644 5.064745 5.288042 4.501223 0.989879 1.575925 0.000000 2.644294 1.657558 3.168872 3.567369 3.713739 3.426530 3.681686 3.295283 3.314774 3.660351 2.848941 3.117950 3.876502 4.603212 3.376203 2.797195 3.536247 3.019100 0.000000 2.994435 2.127745 3.665410 2.601897 3.285468 3.139904 3.915875 3.590508 2.680459 3.648147 1.922086 2.342168 3.442733 4.184037 3.182541 3.158324 3.997976 3.400899 0.973539 0.000000 3.069039 2.167583 3.641655 4.016375 3.344308 2.846382 3.283955 3.135254 3.168072 3.298945 3.251071 3.636309 4.455476 5.055806 3.945093 1.855616 2.571616 2.238559 0.976801 1.554400 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7996,-2.0019,.242;-.4272,-1.418,.9634;-.9541,-2.8695,.6274;-1.9458,2.466,.9033;.8167,1.6811,-1.2162;1.5694,1.6457,-.6093;1.3311,-1.0762,-1.472;.6012,-1.5648,-1.0568;.0529,1.884,-.6493;.9732,-.1861,-1.6568;-1.396,1.7467,.5792;-1.9909,1.1087,.115;-2.701,-.2523,-.6698;-2.7468,-.2641,-1.6305;-2.1261,-1.0051,-.411;2.6063,.1333,.5591;3.5254,-.0565,.7664;2.3363,-.46,-.1859;.1853,-.209,1.9177;-.3163,.5869,1.6672;1.1054,-.0408,1.6363; 1.4109172 1.0067945 0.9067457 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -3.64714955e-01 -2.36554739e-01 3.51800170e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000446399 -0.002838981 0.000065077 -0.000361442 0.001624731 0.000169279 -0.001773013 0.002256121 -0.001922798 0.003453562 -0.000071188 0.000723733 -0.002865573 -0.001962014 -0.002569828 -0.000502379 0.000910430 0.004011784 -0.001475482 -0.000022968 0.001893513 0.000835884 0.001640583 -0.003575560 0.003030384 0.001860759 -0.000187155 0.001975237 -0.002102913 -0.000916198 -0.003397661 0.000998451 0.002073449 0.001299197 0.000158728 -0.001682562 0.001992219 0.000755973 0.000814811 -0.000629212 -0.002957783 -0.002293832 -0.002237649 0.000567013 -0.000596290 0.003086839 0.000239848 0.000150232 -0.002651585 0.000925379 0.002791675 -0.002339159 -0.001284088 -0.000956726 -0.000404896 0.001011280 -0.000737549 0.003216740 -0.001737607 0.000919916 0.000194388 0.000028247 0.001825029 0.004011784 0.001844720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324320364773 -535.324320996563 -0.000000631790 -535.324320989533 0.000000007030 -535.324321008319 -0.000000018785 -535.324321008439 -0.000000000120 -535.324321008458 -0.000000000020 -535.324321008 6 5.336074875251e+02 -2.059530558827e+03 5.939429824464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5497.200S Mon Apr 24 07:51:31 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 O H H H O H O H H H O H O H H O H H O H H -0.751645 0.398370 0.291433 0.304655 -0.617594 0.265253 -0.662543 0.352807 0.373948 0.345764 -0.764662 0.420006 -0.628961 0.263569 0.378796 -0.716459 0.286371 0.388919 -0.622119 0.315169 0.378923 -0.00000 -19.14633 -19.14445 -19.14140 -19.13518 -19.12184 -19.11349 -19.11331 -1.04372 -1.03342 -1.02813 -1.02255 -1.00872 -1.00285 -0.99648 -0.56888 -0.55971 -0.55545 -0.54897 -0.53458 -0.52608 -0.51832 -0.45265 -0.42873 -0.42202 -0.40083 -0.39229 -0.38776 -0.36743 -0.34366 -0.34288 -0.33787 -0.33385 -0.32323 -0.31689 -0.30309 -0.00776 0.02511 0.02697 0.04421 0.07269 0.08443 0.09446 0.10456 0.11249 0.12672 0.13804 0.14179 0.14614 0.15935 0.16382 0.16777 0.17822 0.18276 0.19862 0.20478 0.21068 0.21252 0.22312 0.23055 0.23569 0.24623 0.25117 0.25443 0.26087 0.26261 0.26622 0.26985 0.27406 0.28633 0.30550 0.31545 0.33817 0.41334 0.42368 0.43879 0.44601 0.47237 0.48521 0.50356 0.51460 0.53353 0.53615 0.54645 0.55327 0.57184 0.58901 0.60266 0.61209 0.63120 0.64202 0.65818 0.89818 0.90903 0.92420 0.94355 0.96389 0.97561 0.98166 1.00169 1.00898 1.01372 1.02467 1.03149 1.03912 1.04724 1.05231 1.05904 1.06537 1.08791 1.09267 1.11280 1.13267 1.18954 1.24007 1.26030 1.27487 1.27715 1.28943 1.30682 1.32483 1.33432 1.35414 1.36091 1.37098 1.38764 1.41156 1.44815 1.45722 1.47665 1.48464 1.49003 1.53176 1.54631 1.56203 1.58025 1.61427 1.63063 1.64812 1.66847 1.71224 1.71664 1.74195 1.76055 1.77019 1.79078 1.81771 1.84131 2.00049 2.01595 2.02531 2.03197 2.08000 2.16562 2.20020 2.24933 2.27423 2.28944 2.30402 2.32115 2.38370 2.42074 2.46961 2.48027 2.49760 2.51532 2.57124 2.64115 2.64779 2.66430 2.68387 2.70273 2.73781 2.76077 2.81022 2.83392 3.04881 3.06255 3.06936 3.09621 3.10811 3.11299 3.13190 3.13756 3.14593 3.15673 3.17695 3.18698 3.21362 3.21694 3.29028 3.29759 3.30387 3.32075 3.33490 3.34817 3.35759 3.65865 3.67138 3.68555 3.71459 3.72349 3.75356 3.75752 3.88639 3.88986 3.89820 3.90690 3.91932 3.93129 3.94732 4.97331 4.98151 4.99068 4.99494 5.02025 5.05550 5.07295 5.33629 5.36410 5.38557 5.40271 5.41062 5.45172 5.48595 5.62012 5.63554 5.63989 5.64556 5.67247 5.68444 5.71421 49.86131 49.88863 49.89819 49.90544 49.91724 49.94350 49.95254 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 O H H H O H O H H H O H O H H O H H O H H -0.739486 0.390755 0.294780 0.309562 -0.627546 0.291394 -0.650052 0.355906 0.356186 0.334099 -0.749405 0.409869 -0.640553 0.268496 0.378428 -0.727404 0.306791 0.372532 -0.627204 0.331086 0.361764 -0.00000 -4.58624544e-01 -1.94107040e-01 4.89645366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1657 -0.4934 1.2446 1.7752 -39.7791 -40.3476 -53.9334 -2.2709 6.7189 1.8076 4.9076 4.3391 -9.2466 -2.2709 6.7189 1.8076 43.3924 -14.5921 -8.1557 -25.2584 9.1223 8.0030 -19.8889 0.4984 24.2923 -6.1030 -726.8701 -407.0254 -441.3478 -38.2098 57.3494 -10.9886 7.0591 38.8163 11.0404 -195.2178 -177.6459 -161.0759 1.7837 -6.4100 3.3935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.324321 8.68E-9 1.357E-5 2.6902383,-6.5715759,3.8813376,-5.4185173,-0.8118659,1.5288348 C01 [X(H14O7)] 0.3074125 0.5491832 -0.3027573 0.000013581 -0.000021717 -0.000019876 0.000012662 0.000010536 0.000022124 -0.000004038 0.000012787 -0.000006113 0.000015464 -0.000004903 0.000001180 -0.000012645 -0.000026842 -0.000001019 -0.000003668 0.000007707 0.000006290 -0.000015807 -0.000012903 0.000005026 0.000004187 0.000004124 -0.000016459 0.000012899 0.000018600 -0.000011334 0.000019338 0.000009649 0.000003609 -0.000018762 -0.000001340 0.000008148 0.000007161 0.000004912 0.000012068 0.000025081 -0.000009391 -0.000009695 -0.000003580 -0.000002143 -0.000013107 -0.000046564 0.000004731 0.000010822 0.000029247 0.000001766 -0.000000218 -0.000016702 0.000002599 0.000009912 -0.000005984 0.000007820 0.000001259 -0.000015380 0.000010798 -0.000016066 0.000011915 -0.000006264 0.000000004 -0.000008405 -0.000010525 0.000013443 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8071,1.1263,-1.6601;-.4273,1.5049,-.8161;-1.1994,1.8554,-2.1497;3.2597,-.141,.229;.2866,-1.8597,1.2018;-.0482,-1.3379,1.9446;-2.0525,-.9302,-.0619;-1.7967,-.3068,-.7619;1.0931,-1.3958,.9187;-1.2518,-1.4609,.1157;2.303,-.1525,.1325;2.1063,-.2643,-.8294;1.3838,-.3473,-2.3926;1.1211,-1.2054,-2.7389;.5598,.1794,-2.3041;-1.4348,.3108,2.2386;-2.1041,.5304,2.8926;-1.8947,-.0904,1.4593;.3024,1.8113,.6403;1.1113,1.2695,.6346;-.2616,1.4363,1.3441; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF3 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8071,1.1263,-1.6601;-.4273,1.5049,-.8161;-1.1994,1.8554,-2.1497;3.2597,-.141,.229;.2866,-1.8597,1.2018;-.0482,-1.3379,1.9446;-2.0525,-.9302,-.0619;-1.7967,-.3068,-.7619;1.0931,-1.3958,.9187;-1.2518,-1.4609,.1157;2.303,-.1525,.1325;2.1063,-.2643,-.8294;1.3838,-.3473,-2.3926;1.1211,-1.2054,-2.7389;.5598,.1794,-2.3041;-1.4348,.3108,2.2386;-2.1041,.5304,2.8926;-1.8947,-.0904,1.4593;.3024,1.8113,.6403;1.1113,1.2695,.6346;-.2616,1.4363,1.3441; Optimization 7H2O-solo/ CONF3 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF3/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 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 1.0 0.9618 1.7832 1.6576 0.9616 0.9675 0.9726 1.9249 0.9716 0.977 1.7448 1.9046 0.9881 1.7241 0.9619 0.9819 0.9611 0.9899 1.8556 0.9735 0.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 5 4 4 9 12 12 14 1 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 16 16 19 19 19 3 15 15 9 10 10 10 18 18 7 9 12 12 14 15 15 13 18 21 21 20 21 21 107.3134 102.4014 122.1014 104.6593 92.573 113.5579 105.291 107.1868 91.6508 150.4819 126.7521 107.2822 101.6256 118.9446 104.1286 106.3665 163.8678 107.7431 129.0271 99.2099 104.9396 107.9278 105.687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 11 7 16 1 5 11 7 16 2 9 12 18 21 2 9 12 18 21 19 11 13 16 19 19 11 13 16 19 5 1 2 2 8 5 1 2 2 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.5624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.6766 167.2242 168.3072 161.8595 176.9156 176.8951 185.1209 199.9494 185.8887 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 3 3 15 15 2 3 6 6 10 10 6 9 8 18 8 8 10 10 4 4 9 9 12 14 17 17 18 18 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 16 16 19 19 19 19 15 15 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 15 15 19 19 19 19 20 21 20 21 13 13 4 12 4 12 7 7 5 5 17 21 17 21 14 15 14 15 1 1 2 20 2 20 -139.2472 110.3647 -8.6925 -119.0806 25.0657 144.9101 99.52 -137.0279 -164.8692 -41.4171 14.6974 -92.5173 102.0838 -6.2371 118.369 -20.182 -137.2073 84.2418 97.5957 -147.3837 -39.2138 75.8068 -8.8094 117.6362 -110.0347 142.7399 8.7523 -98.4731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00121 0.00198 0.00204 0.00254 0.00374 0.00529 0.00615 0.00634 0.00685 0.00927 0.00956 0.01072 0.01160 0.01370 0.01429 0.01464 0.01623 0.01685 0.01769 0.01909 0.02037 0.02137 0.02316 0.02418 0.02482 0.02544 0.03131 0.03206 0.03357 0.04109 0.04806 0.05789 0.06236 0.06498 0.07626 0.07854 0.08756 0.09853 0.10416 0.13646 0.38741 0.40679 0.43439 0.44788 0.45229 0.46543 0.48072 0.48785 0.49123 0.51243 0.53117 0.53917 0.54094 0.54179 0.54346 0.55893 Angle between quadratic step and forces= 77.54 degrees. 1 2 3 0.00097984 0.00000225 0.00000000 0.00000121 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.88969 1.81763 3.36969 3.13233 1.81725 1.82839 1.83795 3.63747 1.83602 1.84621 3.29714 3.59922 1.86726 3.25808 1.81766 1.85559 1.81629 1.87060 3.50661 1.83972 1.84589 1.87297 1.78724 2.13107 1.82665 1.61570 1.98196 1.83767 1.87076 1.59961 2.62641 2.21224 1.87243 1.77370 2.07597 1.81739 1.85645 2.86003 1.88047 2.25195 1.73154 1.83154 1.88370 1.84459 2.94197 2.85670 2.91861 2.93751 2.82498 3.08776 3.08740 3.23097 3.48978 3.24437 -2.43032 1.92623 -0.15171 -2.07835 0.43748 2.52916 1.73695 -2.39159 -2.87751 -0.72286 0.25652 -1.61473 1.78170 -0.10886 2.06593 -0.35224 -2.39472 1.47030 1.70337 -2.57233 -0.68441 1.32308 -0.15375 2.05314 -1.92047 2.49128 0.15276 -1.71868 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00124 -0.00039 0.00003 0.00001 0.00008 -0.00133 -0.00000 0.00007 0.00045 -0.00103 -0.00005 0.00075 -0.00000 0.00013 0.00004 -0.00001 -0.00067 0.00001 0.00006 -0.00005 0.00037 -0.00030 -0.00004 0.00021 -0.00115 0.00002 0.00068 -0.00025 0.00084 -0.00089 -0.00005 0.00031 0.00152 -0.00005 0.00015 0.00028 -0.00010 -0.00011 -0.00061 -0.00001 0.00053 -0.00003 0.00022 0.00093 -0.00029 0.00011 0.00025 0.00002 0.00014 -0.00018 0.00034 -0.00004 0.00090 0.00073 0.00070 0.00054 -0.00563 -0.00556 -0.00019 -0.00066 -0.00006 -0.00053 -0.00130 -0.00114 0.00226 0.00162 -0.00079 -0.00015 -0.00088 -0.00025 -0.00306 -0.00218 -0.00226 -0.00138 0.00594 0.00777 0.00045 0.00027 -0.00043 -0.00061 0.00009 0.00003 -0.00124 -0.00039 0.00003 0.00001 0.00008 -0.00133 -0.00000 0.00007 0.00045 -0.00103 -0.00005 0.00075 -0.00000 0.00013 0.00004 -0.00001 -0.00067 0.00001 0.00006 -0.00005 0.00037 -0.00030 -0.00004 0.00021 -0.00115 0.00003 0.00068 -0.00025 0.00084 -0.00089 -0.00005 0.00031 0.00152 -0.00005 0.00015 0.00027 -0.00010 -0.00011 -0.00061 -0.00001 0.00053 -0.00003 0.00022 0.00093 -0.00029 0.00011 0.00025 0.00002 0.00014 -0.00018 0.00034 -0.00005 0.00090 0.00073 0.00070 0.00054 -0.00563 -0.00556 -0.00019 -0.00066 -0.00006 -0.00053 -0.00130 -0.00114 0.00226 0.00162 -0.00079 -0.00015 -0.00088 -0.00025 -0.00306 -0.00218 -0.00226 -0.00138 0.00594 0.00776 0.00045 0.00027 -0.00043 -0.00061 1.88978 1.81766 3.36845 3.13194 1.81728 1.82840 1.83803 3.63613 1.83602 1.84629 3.29760 3.59819 1.86721 3.25883 1.81766 1.85572 1.81633 1.87059 3.50594 1.83973 1.84594 1.87293 1.78761 2.13077 1.82661 1.61591 1.98081 1.83770 1.87145 1.59936 2.62725 2.21135 1.87238 1.77401 2.07749 1.81734 1.85660 2.86031 1.88038 2.25184 1.73092 1.83153 1.88422 1.84455 2.94219 2.85763 2.91832 2.93762 2.82523 3.08778 3.08754 3.23079 3.49012 3.24432 -2.42943 1.92696 -0.15101 -2.07781 0.43185 2.52360 1.73676 -2.39224 -2.87757 -0.72339 0.25522 -1.61588 1.78396 -0.10724 2.06514 -0.35240 -2.39560 1.47005 1.70030 -2.57451 -0.68667 1.32170 -0.14782 2.06090 -1.92002 2.49155 0.15233 -1.71929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.005375 0.000981 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.142471e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.6747519283 21 21 21 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) -0.0189840813 0.000000 0.999982 0.000000 0.961849 1.580378 0.000000 4.659794 4.170782 5.433961 0.000000 4.278219 3.987708 5.219450 3.569312 0.000000 4.431922 3.980678 5.318366 3.913818 0.967541 0.000000 2.886997 3.023157 3.584116 5.378444 2.816466 2.865242 0.000000 1.959635 2.271622 2.637766 5.155279 3.256930 3.383066 0.971579 0.000000 4.076992 3.706029 5.024005 2.596964 0.972600 1.535703 3.327697 3.515852 0.000000 3.169423 3.216171 4.016542 4.701979 1.924865 2.192818 0.976974 1.548902 2.479422 0.000000 3.810693 3.331858 4.637571 0.961648 2.850271 3.196370 4.428701 4.198975 1.904624 3.787966 0.000000 3.333389 3.090173 4.142947 1.570256 3.159508 3.672747 4.281160 3.903824 2.315697 3.688054 0.988110 0.000000 2.740053 3.032515 3.403536 3.230211 4.050993 4.673578 4.192843 3.574412 3.485397 3.804947 2.694229 1.724100 0.000000 3.212179 3.666090 3.885873 3.809904 4.080924 4.829072 4.160995 3.637257 3.662687 3.720839 3.278829 2.345820 0.961866 0.000000 1.783165 2.223854 2.434695 3.715994 4.064980 4.552248 3.617059 2.858017 3.626554 3.439204 3.014266 2.182480 0.981937 1.556170 0.000000 4.032333 3.431041 4.658173 5.126570 2.957949 2.174232 2.685925 3.084702 3.323422 2.771162 4.315305 4.720472 5.461298 5.797206 4.963107 0.000000 4.771260 4.185130 5.291377 6.026294 3.779777 2.935265 3.296219 3.761699 4.222381 3.521764 5.244709 5.675542 6.392856 6.717781 5.850243 0.961141 0.000000 3.520586 3.142539 4.158661 5.299511 2.820436 2.280632 1.744773 2.233833 3.305068 2.024085 4.402878 4.612644 5.064745 5.288042 4.501223 0.989879 1.575925 0.000000 2.644294 1.657558 3.168872 3.567369 3.713739 3.426530 3.681686 3.295283 3.314774 3.660351 2.848941 3.117950 3.876502 4.603212 3.376203 2.797195 3.536247 3.019100 0.000000 2.994435 2.127745 3.665410 2.601897 3.285468 3.139904 3.915875 3.590508 2.680459 3.648147 1.922086 2.342168 3.442733 4.184037 3.182541 3.158324 3.997976 3.400899 0.973539 0.000000 3.069039 2.167583 3.641655 4.016375 3.344308 2.846382 3.283955 3.135254 3.168072 3.298945 3.251071 3.636309 4.455476 5.055806 3.945093 1.855616 2.571616 2.238559 0.976801 1.554400 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7996,-2.0019,.242;-.4272,-1.418,.9634;-.9541,-2.8695,.6274;-1.9458,2.466,.9033;.8167,1.6811,-1.2162;1.5694,1.6457,-.6093;1.3311,-1.0762,-1.472;.6012,-1.5648,-1.0568;.0529,1.884,-.6493;.9732,-.1861,-1.6568;-1.396,1.7467,.5792;-1.9909,1.1087,.115;-2.701,-.2523,-.6698;-2.7468,-.2641,-1.6305;-2.1261,-1.0051,-.411;2.6063,.1333,.5591;3.5254,-.0565,.7664;2.3363,-.46,-.1859;.1853,-.209,1.9177;-.3163,.5869,1.6672;1.1054,-.0408,1.6363; 1.4109172 1.0067945 0.9067457 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= 238 RedAO= T EigKep= 3.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.324321008460 -535.324321008 1 5.336074841104e+02 -2.059530544941e+03 5.939429719750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.05D+01 1.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.85D+00 2.45D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.48D-02 2.15D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.04D-05 1.38D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.86D-08 2.47D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.80D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.66D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.104 0.194 62.142 1.949 1.058 57.692 73.365 -0.358 73.183 2.380 1.330 69.148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1741.300S Mon Apr 24 07:55:10 2023 -19.14633 -19.14445 -19.14140 -19.13518 -19.12184 -19.11349 -19.11331 -1.04372 -1.03342 -1.02813 -1.02255 -1.00872 -1.00285 -0.99648 -0.56888 -0.55971 -0.55545 -0.54897 -0.53458 -0.52608 -0.51832 -0.45265 -0.42873 -0.42202 -0.40083 -0.39229 -0.38776 -0.36743 -0.34366 -0.34288 -0.33787 -0.33385 -0.32323 -0.31689 -0.30309 -0.00776 0.02511 0.02697 0.04421 0.07269 0.08443 0.09446 0.10456 0.11249 0.12672 0.13804 0.14179 0.14614 0.15935 0.16382 0.16777 0.17822 0.18276 0.19862 0.20478 0.21068 0.21252 0.22312 0.23055 0.23569 0.24623 0.25117 0.25443 0.26087 0.26261 0.26622 0.26985 0.27406 0.28633 0.30550 0.31545 0.33817 0.41334 0.42368 0.43879 0.44601 0.47237 0.48521 0.50356 0.51460 0.53353 0.53615 0.54645 0.55327 0.57184 0.58901 0.60266 0.61209 0.63120 0.64202 0.65818 0.89818 0.90903 0.92420 0.94355 0.96389 0.97561 0.98166 1.00169 1.00898 1.01372 1.02467 1.03149 1.03912 1.04724 1.05231 1.05904 1.06537 1.08791 1.09267 1.11280 1.13267 1.18954 1.24007 1.26030 1.27487 1.27715 1.28943 1.30682 1.32483 1.33432 1.35414 1.36091 1.37098 1.38764 1.41156 1.44815 1.45722 1.47665 1.48464 1.49003 1.53176 1.54631 1.56203 1.58025 1.61427 1.63063 1.64812 1.66847 1.71224 1.71664 1.74195 1.76055 1.77019 1.79078 1.81771 1.84131 2.00049 2.01595 2.02531 2.03197 2.08000 2.16562 2.20020 2.24933 2.27423 2.28944 2.30402 2.32115 2.38370 2.42074 2.46961 2.48027 2.49760 2.51532 2.57124 2.64115 2.64779 2.66430 2.68387 2.70273 2.73781 2.76077 2.81022 2.83392 3.04881 3.06255 3.06936 3.09621 3.10811 3.11299 3.13190 3.13756 3.14593 3.15673 3.17695 3.18698 3.21362 3.21694 3.29028 3.29759 3.30387 3.32075 3.33490 3.34817 3.35759 3.65865 3.67138 3.68555 3.71459 3.72349 3.75356 3.75752 3.88639 3.88986 3.89820 3.90690 3.91932 3.93129 3.94732 4.97331 4.98151 4.99068 4.99494 5.02025 5.05550 5.07295 5.33629 5.36410 5.38557 5.40271 5.41062 5.45172 5.48595 5.62012 5.63554 5.63989 5.64556 5.67247 5.68444 5.71421 49.86131 49.88863 49.89819 49.90544 49.91724 49.94350 49.95254 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 O H H H O H O H H H O H O H H O H H O H H -0.739486 0.390755 0.294780 0.309562 -0.627546 0.291394 -0.650052 0.355906 0.356186 0.334099 -0.749405 0.409869 -0.640553 0.268496 0.378428 -0.727403 0.306791 0.372532 -0.627204 0.331086 0.361764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.053951 0.020034 0.039953 -0.029973 0.006371 -0.048080 0.065646 0.00000 -4.58624165e-01 -1.94106825e-01 4.89645137e-01 6.41037376e+01 1.93786475e-01 6.21418532e+01 1.94944177e+00 1.05776220e+00 5.76924550e+01 -4.8681 -3.2430 -0.4164 -0.0007 0.0007 0.0011 42.6608 63.2412 78.8601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6544 63.2402 78.8592 86.0597 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8071,1.1263,-1.6601;-.4273,1.5049,-.8161;-1.1994,1.8554,-2.1497;3.2597,-.141,.229;.2866,-1.8597,1.2018;-.0482,-1.3379,1.9446;-2.0525,-.9302,-.0619;-1.7967,-.3068,-.7619;1.0931,-1.3958,.9187;-1.2518,-1.4609,.1157;2.303,-.1525,.1325;2.1063,-.2643,-.8294;1.3838,-.3473,-2.3926;1.1211,-1.2054,-2.7389;.5598,.1794,-2.3041;-1.4348,.3108,2.2386;-2.1041,.5304,2.8926;-1.8947,-.0904,1.4593;.3024,1.8113,.6403;1.1113,1.2695,.6346;-.2616,1.4363,1.3441; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8071,1.1263,-1.6601;-.4273,1.5049,-.8161;-1.1994,1.8554,-2.1497;3.2597,-.141,.229;.2866,-1.8597,1.2018;-.0482,-1.3379,1.9446;-2.0525,-.9302,-.0619;-1.7967,-.3068,-.7619;1.0931,-1.3958,.9187;-1.2518,-1.4609,.1157;2.303,-.1525,.1325;2.1063,-.2643,-.8294;1.3838,-.3473,-2.3926;1.1211,-1.2054,-2.7389;.5598,.1794,-2.3041;-1.4348,.3108,2.2386;-2.1041,.5304,2.8926;-1.8947,-.0904,1.4593;.3024,1.8113,.6403;1.1113,1.2695,.6346;-.2616,1.4363,1.3441; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF3 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.6747519283 21 21 21 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) -0.0189840813 0.000000 0.999982 0.000000 0.961849 1.580378 0.000000 4.659794 4.170782 5.433961 0.000000 4.278219 3.987708 5.219450 3.569312 0.000000 4.431922 3.980678 5.318366 3.913818 0.967541 0.000000 2.886997 3.023157 3.584116 5.378444 2.816466 2.865242 0.000000 1.959635 2.271622 2.637766 5.155279 3.256930 3.383066 0.971579 0.000000 4.076992 3.706029 5.024005 2.596964 0.972600 1.535703 3.327697 3.515852 0.000000 3.169423 3.216171 4.016542 4.701979 1.924865 2.192818 0.976974 1.548902 2.479422 0.000000 3.810693 3.331858 4.637571 0.961648 2.850271 3.196370 4.428701 4.198975 1.904624 3.787966 0.000000 3.333389 3.090173 4.142947 1.570256 3.159508 3.672747 4.281160 3.903824 2.315697 3.688054 0.988110 0.000000 2.740053 3.032515 3.403536 3.230211 4.050993 4.673578 4.192843 3.574412 3.485397 3.804947 2.694229 1.724100 0.000000 3.212179 3.666090 3.885873 3.809904 4.080924 4.829072 4.160995 3.637257 3.662687 3.720839 3.278829 2.345820 0.961866 0.000000 1.783165 2.223854 2.434695 3.715994 4.064980 4.552248 3.617059 2.858017 3.626554 3.439204 3.014266 2.182480 0.981937 1.556170 0.000000 4.032333 3.431041 4.658173 5.126570 2.957949 2.174232 2.685925 3.084702 3.323422 2.771162 4.315305 4.720472 5.461298 5.797206 4.963107 0.000000 4.771260 4.185130 5.291377 6.026294 3.779777 2.935265 3.296219 3.761699 4.222381 3.521764 5.244709 5.675542 6.392856 6.717781 5.850243 0.961141 0.000000 3.520586 3.142539 4.158661 5.299511 2.820436 2.280632 1.744773 2.233833 3.305068 2.024085 4.402878 4.612644 5.064745 5.288042 4.501223 0.989879 1.575925 0.000000 2.644294 1.657558 3.168872 3.567369 3.713739 3.426530 3.681686 3.295283 3.314774 3.660351 2.848941 3.117950 3.876502 4.603212 3.376203 2.797195 3.536247 3.019100 0.000000 2.994435 2.127745 3.665410 2.601897 3.285468 3.139904 3.915875 3.590508 2.680459 3.648147 1.922086 2.342168 3.442733 4.184037 3.182541 3.158324 3.997976 3.400899 0.973539 0.000000 3.069039 2.167583 3.641655 4.016375 3.344308 2.846382 3.283955 3.135254 3.168072 3.298945 3.251071 3.636309 4.455476 5.055806 3.945093 1.855616 2.571616 2.238559 0.976801 1.554400 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7996,-2.0019,.242;-.4272,-1.418,.9634;-.9541,-2.8695,.6274;-1.9458,2.466,.9033;.8167,1.6811,-1.2162;1.5694,1.6457,-.6093;1.3311,-1.0762,-1.472;.6012,-1.5648,-1.0568;.0529,1.884,-.6493;.9732,-.1861,-1.6568;-1.396,1.7467,.5792;-1.9909,1.1087,.115;-2.701,-.2523,-.6698;-2.7468,-.2641,-1.6305;-2.1261,-1.0051,-.411;2.6063,.1333,.5591;3.5254,-.0565,.7664;2.3363,-.46,-.1859;.1853,-.209,1.9177;-.3163,.5869,1.6672;1.1054,-.0408,1.6363; 1.4109172 1.0067945 0.9067457 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= 238 RedAO= T EigKep= 3.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.324321008467 -535.324321008 1 5.336074889599e+02 -2.059530546780e+03 5.939429689650e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT46.100S Mon Apr 24 07:55:17 2023 -19.14633 -19.14445 -19.14140 -19.13518 -19.12184 -19.11349 -19.11331 -1.04372 -1.03342 -1.02813 -1.02255 -1.00872 -1.00285 -0.99648 -0.56888 -0.55971 -0.55545 -0.54897 -0.53458 -0.52608 -0.51832 -0.45265 -0.42873 -0.42202 -0.40083 -0.39229 -0.38776 -0.36743 -0.34366 -0.34288 -0.33787 -0.33385 -0.32323 -0.31689 -0.30309 -0.00776 0.02511 0.02697 0.04421 0.07269 0.08443 0.09446 0.10456 0.11249 0.12672 0.13804 0.14179 0.14614 0.15935 0.16382 0.16777 0.17822 0.18276 0.19862 0.20478 0.21068 0.21252 0.22312 0.23055 0.23569 0.24623 0.25117 0.25443 0.26087 0.26261 0.26622 0.26985 0.27406 0.28633 0.30550 0.31545 0.33817 0.41334 0.42368 0.43879 0.44601 0.47237 0.48521 0.50356 0.51460 0.53353 0.53615 0.54645 0.55327 0.57184 0.58901 0.60266 0.61209 0.63120 0.64202 0.65818 0.89818 0.90903 0.92420 0.94355 0.96389 0.97561 0.98166 1.00169 1.00898 1.01372 1.02467 1.03149 1.03912 1.04724 1.05231 1.05904 1.06537 1.08791 1.09267 1.11280 1.13267 1.18954 1.24007 1.26030 1.27487 1.27715 1.28943 1.30682 1.32483 1.33432 1.35414 1.36091 1.37098 1.38764 1.41156 1.44815 1.45722 1.47665 1.48464 1.49003 1.53176 1.54631 1.56203 1.58025 1.61427 1.63063 1.64812 1.66847 1.71224 1.71664 1.74195 1.76055 1.77019 1.79078 1.81771 1.84131 2.00049 2.01595 2.02531 2.03197 2.08000 2.16562 2.20020 2.24933 2.27423 2.28944 2.30402 2.32115 2.38370 2.42074 2.46961 2.48027 2.49760 2.51532 2.57124 2.64115 2.64779 2.66430 2.68387 2.70273 2.73781 2.76077 2.81022 2.83392 3.04881 3.06255 3.06936 3.09621 3.10811 3.11299 3.13190 3.13756 3.14593 3.15673 3.17695 3.18698 3.21362 3.21694 3.29028 3.29759 3.30387 3.32075 3.33490 3.34817 3.35759 3.65865 3.67138 3.68555 3.71459 3.72349 3.75356 3.75752 3.88639 3.88986 3.89820 3.90690 3.91932 3.93129 3.94732 4.97331 4.98151 4.99068 4.99494 5.02025 5.05550 5.07295 5.33629 5.36410 5.38557 5.40271 5.41062 5.45172 5.48595 5.62012 5.63554 5.63989 5.64556 5.67247 5.68444 5.71421 49.86131 49.88863 49.89819 49.90544 49.91724 49.94350 49.95254 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 O H H H O H O H H H O H O H H O H H O H H -0.739487 0.390755 0.294780 0.309563 -0.627546 0.291394 -0.650052 0.355905 0.356186 0.334099 -0.749405 0.409869 -0.640553 0.268496 0.378428 -0.727404 0.306791 0.372532 -0.627204 0.331086 0.361764 -0.00000 -1.1657 -0.4934 1.2446 1.7752 -39.7791 -40.3476 -53.9334 -2.2709 6.7189 1.8076 4.9076 4.3391 -9.2466 -2.2709 6.7189 1.8076 43.3924 -14.5921 -8.1557 -25.2584 9.1223 8.0030 -19.8889 0.4984 24.2923 -6.1030 -726.8701 -407.0254 -441.3478 -38.2098 57.3494 -10.9886 7.0591 38.8163 11.0404 -195.2178 -177.6459 -161.0759 1.7837 -6.4100 3.3935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.324321 RMSD=2.243e-09 Dipole=0.3074125,0.5491831,-0.3027572 Quadrupole=2.6902394,-6.5715762,3.8813368,-5.4185181,-0.8118668,1.5288346 PG=C01 [X(H14O7)] 0 -0.8070548493 1.1263110072 -1.6601407786 0 -0.4273316541 1.5048518211 -0.8160547435 0 -1.1994471362 1.8553703887 -2.1496848621 0 3.2597267309 -0.1410162274 0.2289999069 0 0.2865695487 -1.8597369961 1.201791564 0 -0.048196755 -1.3378626965 1.9445669068 0 -2.0525439245 -0.9301945293 -0.061924849 0 -1.7967160019 -0.3068087823 -0.7618598186 0 1.0931216107 -1.3957568603 0.9186899078 0 -1.2517683326 -1.4609327056 0.1157089844 0 2.3030008459 -0.1524921492 0.1325102669 0 2.106292311 -0.2642563511 -0.829350809 0 1.3837890465 -0.3473463098 -2.3925546194 0 1.1210603482 -1.2053545411 -2.7389378931 0 0.55984136 0.179421772 -2.3040911222 0 -1.434837878 0.3107828022 2.2386423859 0 -2.1041094582 0.5303568183 2.8925957016 0 -1.8947473344 -0.0904433327 1.4593080686 0 0.3024500018 1.8112780857 0.6403174014 0 1.1113204943 1.2695457008 0.6346274568 0 -0.2616385768 1.43626251 1.3440978108 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8071,1.1263,-1.6601;-.4273,1.5049,-.8161;-1.1994,1.8554,-2.1497;3.2597,-.141,.229;.2866,-1.8597,1.2018;-.0482,-1.3379,1.9446;-2.0525,-.9302,-.0619;-1.7967,-.3068,-.7619;1.0931,-1.3958,.9187;-1.2518,-1.4609,.1157;2.303,-.1525,.1325;2.1063,-.2643,-.8294;1.3838,-.3473,-2.3926;1.1211,-1.2054,-2.7389;.5598,.1794,-2.3041;-1.4348,.3108,2.2386;-2.1041,.5304,2.8926;-1.8947,-.0904,1.4593;.3024,1.8113,.6403;1.1113,1.2695,.6346;-.2616,1.4363,1.3441; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF3 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.6747519283 21 21 21 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) -0.0189840813 0.000000 0.999982 0.000000 0.961849 1.580378 0.000000 4.659794 4.170782 5.433961 0.000000 4.278219 3.987708 5.219450 3.569312 0.000000 4.431922 3.980678 5.318366 3.913818 0.967541 0.000000 2.886997 3.023157 3.584116 5.378444 2.816466 2.865242 0.000000 1.959635 2.271622 2.637766 5.155279 3.256930 3.383066 0.971579 0.000000 4.076992 3.706029 5.024005 2.596964 0.972600 1.535703 3.327697 3.515852 0.000000 3.169423 3.216171 4.016542 4.701979 1.924865 2.192818 0.976974 1.548902 2.479422 0.000000 3.810693 3.331858 4.637571 0.961648 2.850271 3.196370 4.428701 4.198975 1.904624 3.787966 0.000000 3.333389 3.090173 4.142947 1.570256 3.159508 3.672747 4.281160 3.903824 2.315697 3.688054 0.988110 0.000000 2.740053 3.032515 3.403536 3.230211 4.050993 4.673578 4.192843 3.574412 3.485397 3.804947 2.694229 1.724100 0.000000 3.212179 3.666090 3.885873 3.809904 4.080924 4.829072 4.160995 3.637257 3.662687 3.720839 3.278829 2.345820 0.961866 0.000000 1.783165 2.223854 2.434695 3.715994 4.064980 4.552248 3.617059 2.858017 3.626554 3.439204 3.014266 2.182480 0.981937 1.556170 0.000000 4.032333 3.431041 4.658173 5.126570 2.957949 2.174232 2.685925 3.084702 3.323422 2.771162 4.315305 4.720472 5.461298 5.797206 4.963107 0.000000 4.771260 4.185130 5.291377 6.026294 3.779777 2.935265 3.296219 3.761699 4.222381 3.521764 5.244709 5.675542 6.392856 6.717781 5.850243 0.961141 0.000000 3.520586 3.142539 4.158661 5.299511 2.820436 2.280632 1.744773 2.233833 3.305068 2.024085 4.402878 4.612644 5.064745 5.288042 4.501223 0.989879 1.575925 0.000000 2.644294 1.657558 3.168872 3.567369 3.713739 3.426530 3.681686 3.295283 3.314774 3.660351 2.848941 3.117950 3.876502 4.603212 3.376203 2.797195 3.536247 3.019100 0.000000 2.994435 2.127745 3.665410 2.601897 3.285468 3.139904 3.915875 3.590508 2.680459 3.648147 1.922086 2.342168 3.442733 4.184037 3.182541 3.158324 3.997976 3.400899 0.973539 0.000000 3.069039 2.167583 3.641655 4.016375 3.344308 2.846382 3.283955 3.135254 3.168072 3.298945 3.251071 3.636309 4.455476 5.055806 3.945093 1.855616 2.571616 2.238559 0.976801 1.554400 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7996,-2.0019,.242;-.4272,-1.418,.9634;-.9541,-2.8695,.6274;-1.9458,2.466,.9033;.8167,1.6811,-1.2162;1.5694,1.6457,-.6093;1.3311,-1.0762,-1.472;.6012,-1.5648,-1.0568;.0529,1.884,-.6493;.9732,-.1861,-1.6568;-1.396,1.7467,.5792;-1.9909,1.1087,.115;-2.701,-.2523,-.6698;-2.7468,-.2641,-1.6305;-2.1261,-1.0051,-.411;2.6063,.1333,.5591;3.5254,-.0565,.7664;2.3363,-.46,-.1859;.1853,-.209,1.9177;-.3163,.5869,1.6672;1.1054,-.0408,1.6363; 1.4109172 1.0067945 0.9067457 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= 238 RedAO= T EigKep= 3.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.324321008467 -535.324321008 1 5.336074889599e+02 -2.059530546780e+03 5.939429689650e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2255 171.59 0.0414 0.000 35 36 0.69749 -535.058789391 2 Singlet-A 7.5794 163.58 0.0641 0.000 34 36 0.69103 3 Singlet-A 7.7234 160.53 0.0230 0.000 33 36 0.69220 4 Singlet-A 7.9445 156.06 0.0382 0.000 31 36 0.56211 31 37 -0.14802 32 36 0.33039 5 Singlet-A 7.9782 155.40 0.0091 0.000 30 36 0.10454 31 36 -0.33346 32 36 0.51052 32 37 0.23506 35 37 0.15397 6 Singlet-A 8.0950 153.16 0.0374 0.000 30 36 0.54572 30 38 0.13974 31 36 0.13432 32 36 -0.13052 35 37 0.30860 35 38 -0.12811 7 Singlet-A 8.1303 152.50 0.0816 0.000 29 36 0.52879 29 38 -0.11657 30 36 0.13292 35 37 -0.36294 35 38 0.13843 8 Singlet-A 8.1706 151.74 0.0646 0.000 29 36 0.35621 30 36 -0.32288 30 38 -0.11909 32 36 -0.13572 35 37 0.44481 9 Singlet-A 8.2847 149.65 0.0003 0.000 35 37 0.19495 35 38 0.65633 10 Singlet-A 8.4995 145.87 0.0210 0.000 32 36 0.13488 32 37 -0.10270 34 37 0.62160 34 38 -0.24650 11 Singlet-A 8.5836 144.44 0.0065 0.000 33 37 0.12266 33 38 0.19115 34 37 0.23788 34 38 0.59560 35 39 -0.13647 12 Singlet-A 8.6509 143.32 0.0057 0.000 32 36 0.20724 32 37 -0.36355 32 38 0.10792 33 37 0.47569 33 38 -0.15033 34 37 -0.14536 13 Singlet-A 8.7013 142.49 0.0068 0.000 28 36 0.11756 33 37 0.20374 33 38 0.47476 35 39 0.43158 14 Singlet-A 8.7274 142.06 0.0115 0.000 32 36 -0.15182 32 37 0.42971 32 38 -0.12417 33 37 0.42515 33 38 -0.21755 15 Singlet-A 8.7951 140.97 0.0041 0.000 28 36 -0.10226 33 37 -0.12420 33 38 -0.32366 34 38 0.22599 35 39 0.52584 35 40 0.10869 16 Singlet-A 8.8808 139.61 0.0012 0.000 28 36 0.61407 31 38 0.13896 31 39 0.12258 33 38 -0.18442 17 Singlet-A 8.9761 138.13 0.0092 0.000 27 36 0.10344 28 36 -0.10260 29 36 0.20645 29 37 0.24517 29 38 0.34702 29 39 0.15166 30 38 0.13259 31 37 0.15581 31 38 0.32521 32 38 0.18599 18 Singlet-A 9.0082 137.64 0.0073 0.000 29 38 -0.14357 30 36 -0.20343 30 38 0.49487 30 39 -0.21723 31 37 0.12943 31 39 -0.17962 32 38 -0.13042 19 Singlet-A 9.0302 137.30 0.0047 0.000 28 36 0.18428 29 38 0.17192 30 38 -0.11114 30 39 0.14401 31 36 0.19470 31 37 0.35814 31 38 -0.28394 31 39 -0.32611 20 Singlet-A 9.0999 136.25 0.0091 0.000 29 37 -0.15556 29 38 -0.23206 30 38 -0.14057 31 37 0.33611 31 38 0.45461 34 39 -0.20037 PT1628.600S Mon Apr 24 07:58:42 2023 -19.14633 -19.14445 -19.14140 -19.13518 -19.12184 -19.11349 -19.11331 -1.04372 -1.03342 -1.02813 -1.02255 -1.00872 -1.00285 -0.99648 -0.56888 -0.55971 -0.55545 -0.54897 -0.53458 -0.52608 -0.51832 -0.45265 -0.42873 -0.42202 -0.40083 -0.39229 -0.38776 -0.36743 -0.34366 -0.34288 -0.33787 -0.33385 -0.32323 -0.31689 -0.30309 -0.00776 0.02511 0.02697 0.04421 0.07269 0.08443 0.09446 0.10456 0.11249 0.12672 0.13804 0.14179 0.14614 0.15935 0.16382 0.16777 0.17822 0.18276 0.19862 0.20478 0.21068 0.21252 0.22312 0.23055 0.23569 0.24623 0.25117 0.25443 0.26087 0.26261 0.26622 0.26985 0.27406 0.28633 0.30550 0.31545 0.33817 0.41334 0.42368 0.43879 0.44601 0.47237 0.48521 0.50356 0.51460 0.53353 0.53615 0.54645 0.55327 0.57184 0.58901 0.60266 0.61209 0.63120 0.64202 0.65818 0.89818 0.90903 0.92420 0.94355 0.96389 0.97561 0.98166 1.00169 1.00898 1.01372 1.02467 1.03149 1.03912 1.04724 1.05231 1.05904 1.06537 1.08791 1.09267 1.11280 1.13267 1.18954 1.24007 1.26030 1.27487 1.27715 1.28943 1.30682 1.32483 1.33432 1.35414 1.36091 1.37098 1.38764 1.41156 1.44815 1.45722 1.47665 1.48464 1.49003 1.53176 1.54631 1.56203 1.58025 1.61427 1.63063 1.64812 1.66847 1.71224 1.71664 1.74195 1.76055 1.77019 1.79078 1.81771 1.84131 2.00049 2.01595 2.02531 2.03197 2.08000 2.16562 2.20020 2.24933 2.27423 2.28944 2.30402 2.32115 2.38370 2.42074 2.46961 2.48027 2.49760 2.51532 2.57124 2.64115 2.64779 2.66430 2.68387 2.70273 2.73781 2.76077 2.81022 2.83392 3.04881 3.06255 3.06936 3.09621 3.10811 3.11299 3.13190 3.13756 3.14593 3.15673 3.17695 3.18698 3.21362 3.21694 3.29028 3.29759 3.30387 3.32075 3.33490 3.34817 3.35759 3.65865 3.67138 3.68555 3.71459 3.72349 3.75356 3.75752 3.88639 3.88986 3.89820 3.90690 3.91932 3.93129 3.94732 4.97331 4.98151 4.99068 4.99494 5.02025 5.05550 5.07295 5.33629 5.36410 5.38557 5.40271 5.41062 5.45172 5.48595 5.62012 5.63554 5.63989 5.64556 5.67247 5.68444 5.71421 49.86131 49.88863 49.89819 49.90544 49.91724 49.94350 49.95254 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 O H H H O H O H H H O H O H H O H H O H H -0.739487 0.390755 0.294780 0.309563 -0.627546 0.291394 -0.650052 0.355905 0.356186 0.334099 -0.749405 0.409869 -0.640553 0.268496 0.378428 -0.727404 0.306791 0.372532 -0.627204 0.331086 0.361764 -0.00000 -1.1657 -0.4934 1.2446 1.7752 -39.7791 -40.3476 -53.9334 -2.2709 6.7189 1.8076 4.9076 4.3391 -9.2466 -2.2709 6.7189 1.8076 43.3924 -14.5921 -8.1557 -25.2584 9.1223 8.0030 -19.8889 0.4984 24.2923 -6.1030 -726.8701 -407.0254 -441.3478 -38.2098 57.3494 -10.9886 7.0591 38.8163 11.0404 -195.2178 -177.6459 -161.0759 1.7837 -6.4100 3.3935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF3gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.324321 RMSD=2.243e-09 PG=C01 [X(H14O7)] 0 -0.8070548493 1.1263110072 -1.6601407786 0 -0.4273316541 1.5048518211 -0.8160547435 0 -1.1994471362 1.8553703887 -2.1496848621 0 3.2597267309 -0.1410162274 0.2289999069 0 0.2865695487 -1.8597369961 1.201791564 0 -0.048196755 -1.3378626965 1.9445669068 0 -2.0525439245 -0.9301945293 -0.061924849 0 -1.7967160019 -0.3068087823 -0.7618598186 0 1.0931216107 -1.3957568603 0.9186899078 0 -1.2517683326 -1.4609327056 0.1157089844 0 2.3030008459 -0.1524921492 0.1325102669 0 2.106292311 -0.2642563511 -0.829350809 0 1.3837890465 -0.3473463098 -2.3925546194 0 1.1210603482 -1.2053545411 -2.7389378931 0 0.55984136 0.179421772 -2.3040911222 0 -1.434837878 0.3107828022 2.2386423859 0 -2.1041094582 0.5303568183 2.8925957016 0 -1.8947473344 -0.0904433327 1.4593080686 0 0.3024500018 1.8112780857 0.6403174014 0 1.1113204943 1.2695457008 0.6346274568 0 -0.2616385768 1.43626251 1.3440978108 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8071,1.1263,-1.6601;-.4273,1.5049,-.8161;-1.1994,1.8554,-2.1497;3.2597,-.141,.229;.2866,-1.8597,1.2018;-.0482,-1.3379,1.9446;-2.0525,-.9302,-.0619;-1.7967,-.3068,-.7619;1.0931,-1.3958,.9187;-1.2518,-1.4609,.1157;2.303,-.1525,.1325;2.1063,-.2643,-.8294;1.3838,-.3473,-2.3926;1.1211,-1.2054,-2.7389;.5598,.1794,-2.3041;-1.4348,.3108,2.2386;-2.1041,.5304,2.8926;-1.8947,-.0904,1.4593;.3024,1.8113,.6403;1.1113,1.2695,.6346;-.2616,1.4363,1.3441; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF3 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 396.6747519283 21 21 21 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) -0.0189840813 0.000000 0.999982 0.000000 0.961849 1.580378 0.000000 4.659794 4.170782 5.433961 0.000000 4.278219 3.987708 5.219450 3.569312 0.000000 4.431922 3.980678 5.318366 3.913818 0.967541 0.000000 2.886997 3.023157 3.584116 5.378444 2.816466 2.865242 0.000000 1.959635 2.271622 2.637766 5.155279 3.256930 3.383066 0.971579 0.000000 4.076992 3.706029 5.024005 2.596964 0.972600 1.535703 3.327697 3.515852 0.000000 3.169423 3.216171 4.016542 4.701979 1.924865 2.192818 0.976974 1.548902 2.479422 0.000000 3.810693 3.331858 4.637571 0.961648 2.850271 3.196370 4.428701 4.198975 1.904624 3.787966 0.000000 3.333389 3.090173 4.142947 1.570256 3.159508 3.672747 4.281160 3.903824 2.315697 3.688054 0.988110 0.000000 2.740053 3.032515 3.403536 3.230211 4.050993 4.673578 4.192843 3.574412 3.485397 3.804947 2.694229 1.724100 0.000000 3.212179 3.666090 3.885873 3.809904 4.080924 4.829072 4.160995 3.637257 3.662687 3.720839 3.278829 2.345820 0.961866 0.000000 1.783165 2.223854 2.434695 3.715994 4.064980 4.552248 3.617059 2.858017 3.626554 3.439204 3.014266 2.182480 0.981937 1.556170 0.000000 4.032333 3.431041 4.658173 5.126570 2.957949 2.174232 2.685925 3.084702 3.323422 2.771162 4.315305 4.720472 5.461298 5.797206 4.963107 0.000000 4.771260 4.185130 5.291377 6.026294 3.779777 2.935265 3.296219 3.761699 4.222381 3.521764 5.244709 5.675542 6.392856 6.717781 5.850243 0.961141 0.000000 3.520586 3.142539 4.158661 5.299511 2.820436 2.280632 1.744773 2.233833 3.305068 2.024085 4.402878 4.612644 5.064745 5.288042 4.501223 0.989879 1.575925 0.000000 2.644294 1.657558 3.168872 3.567369 3.713739 3.426530 3.681686 3.295283 3.314774 3.660351 2.848941 3.117950 3.876502 4.603212 3.376203 2.797195 3.536247 3.019100 0.000000 2.994435 2.127745 3.665410 2.601897 3.285468 3.139904 3.915875 3.590508 2.680459 3.648147 1.922086 2.342168 3.442733 4.184037 3.182541 3.158324 3.997976 3.400899 0.973539 0.000000 3.069039 2.167583 3.641655 4.016375 3.344308 2.846382 3.283955 3.135254 3.168072 3.298945 3.251071 3.636309 4.455476 5.055806 3.945093 1.855616 2.571616 2.238559 0.976801 1.554400 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7996,-2.0019,.242;-.4272,-1.418,.9634;-.9541,-2.8695,.6274;-1.9458,2.466,.9033;.8167,1.6811,-1.2162;1.5694,1.6457,-.6093;1.3311,-1.0762,-1.472;.6012,-1.5648,-1.0568;.0529,1.884,-.6493;.9732,-.1861,-1.6568;-1.396,1.7467,.5792;-1.9909,1.1087,.115;-2.701,-.2523,-.6698;-2.7468,-.2641,-1.6305;-2.1261,-1.0051,-.411;2.6063,.1333,.5591;3.5254,-.0565,.7664;2.3363,-.46,-.1859;.1853,-.209,1.9177;-.3163,.5869,1.6672;1.1054,-.0408,1.6363; 1.4109172 1.0067945 0.9067457 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= 399 RedAO= T EigKep= 1.95D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.329927570735 -535.346534396431 -0.016606825696 -535.346654342259 -0.000119945828 -535.346733574614 -0.000079232355 -535.346747732949 -0.000014158335 -535.346748127362 -0.000000394413 -535.346748182930 -0.000000055568 -535.346748189637 -0.000000006708 -535.346748189667 -0.000000000029 -535.346748190 9 5.335464892146e+02 -2.059634715372e+03 5.940857101208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT507.300S Mon Apr 24 07:59:46 2023 -19.14441 -19.14227 -19.14015 -19.13303 -19.12070 -19.11266 -19.11263 -1.04096 -1.03051 -1.02523 -1.01970 -1.00615 -1.00021 -0.99393 -0.56595 -0.55661 -0.55220 -0.54618 -0.53215 -0.52357 -0.51596 -0.45137 -0.42739 -0.42101 -0.39992 -0.39197 -0.38761 -0.36734 -0.34249 -0.34133 -0.33713 -0.33240 -0.32246 -0.31633 -0.30291 -0.00755 0.02459 0.02638 0.04361 0.07181 0.08371 0.09381 0.10473 0.11232 0.12631 0.13779 0.14119 0.14557 0.15795 0.16275 0.16608 0.17673 0.18095 0.19621 0.20156 0.20832 0.20908 0.22063 0.22868 0.23333 0.24367 0.24836 0.25216 0.25684 0.25986 0.26438 0.26844 0.27032 0.28394 0.29701 0.30927 0.32670 0.39587 0.40846 0.41518 0.42452 0.43528 0.46587 0.46955 0.48998 0.49966 0.50538 0.51085 0.51883 0.52704 0.53528 0.54023 0.56374 0.57646 0.58370 0.59575 0.60388 0.63160 0.64069 0.64466 0.65972 0.67717 0.69628 0.70894 0.72495 0.72804 0.74131 0.76137 0.76666 0.79876 0.80950 0.82577 0.83436 0.84548 0.84885 0.86661 0.87536 0.88125 0.89031 0.89121 0.90339 0.90776 0.92986 0.93403 0.93775 0.95107 0.95897 0.97177 0.98064 0.99676 1.00389 1.00454 1.01142 1.02687 1.03000 1.04180 1.05284 1.06351 1.07303 1.08408 1.09251 1.10312 1.11451 1.12296 1.13711 1.14268 1.15454 1.18265 1.18319 1.19961 1.20884 1.21862 1.23566 1.24494 1.26648 1.27912 1.29506 1.30420 1.31188 1.31947 1.34993 1.35286 1.38201 1.39626 1.41571 1.41628 1.43776 1.43833 1.45665 1.46548 1.50659 1.51530 1.52701 1.53294 1.54843 1.55947 1.58092 1.58892 1.62033 1.66219 1.68750 1.69282 1.71334 1.76269 1.77191 1.79220 1.82693 1.87709 1.88899 1.89781 1.98432 2.02993 2.04530 2.06194 2.07426 2.13683 2.15172 2.17181 2.20918 2.29194 2.30095 2.66500 2.68073 2.70291 2.70742 2.72832 2.75527 2.76786 2.79400 2.82469 2.85769 2.86603 2.95353 2.98541 2.99569 3.09252 3.11299 3.13514 3.15288 3.16964 3.17983 3.20813 3.23898 3.24292 3.24976 3.28473 3.31478 3.32657 3.33812 3.36214 3.36715 3.40090 3.40729 3.41806 3.42396 3.42887 3.44369 3.45454 3.45699 3.46389 3.47476 3.49058 3.49985 3.50954 3.52372 3.53149 3.53539 3.57518 3.59511 3.60648 3.74839 3.76516 3.80544 3.81079 3.82250 3.87052 3.91908 3.99195 4.02419 4.03573 4.05580 4.11838 4.13098 4.16614 4.17446 4.17866 4.19438 4.22277 4.23343 4.28380 4.30100 4.30787 4.31840 4.33038 4.35124 4.37777 4.38554 4.39940 4.61490 4.61936 4.63502 4.64200 4.66442 4.72080 4.72792 4.81417 4.82534 4.83418 4.85421 4.87059 4.88103 4.88505 5.02708 5.05047 5.06948 5.08925 5.10065 5.10991 5.11699 5.15726 5.17292 5.17919 5.18296 5.21916 5.22229 5.23217 5.23688 5.25885 5.26475 5.28088 5.28207 5.31645 5.32490 5.33734 5.34125 5.34701 5.37232 5.38112 5.39509 5.40646 5.41767 5.43056 5.44393 5.45874 5.47325 5.49825 5.51401 5.52116 5.54561 5.56662 5.58042 5.58937 5.59418 5.61352 5.63820 5.64331 5.65692 5.67686 5.73568 5.74012 5.75418 5.76501 5.78049 5.79175 5.79696 5.80119 5.83570 5.87667 6.90835 6.93364 6.94209 6.96772 6.98984 7.00139 7.01020 7.02317 7.03851 7.04204 7.07624 7.09312 7.09673 7.16181 14.34251 14.34448 14.34600 14.36384 14.37358 14.37968 14.38204 14.38855 14.40180 14.40907 14.42184 14.42294 14.42614 14.44007 14.46150 14.46857 14.47159 14.47432 14.49692 14.50247 14.51306 14.65122 14.65896 14.67088 14.67696 14.68921 14.70384 14.72467 15.02411 15.04519 15.05038 15.05221 15.07472 15.08697 15.10958 49.99055 50.00083 50.00375 50.02609 50.03985 50.06332 50.07923 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 O H H H O H O H H H O H O H H O H H O H H -0.740801 0.469512 0.255996 0.261037 -0.589472 0.254699 -0.663254 0.336816 0.342870 0.323338 -0.693021 0.444326 -0.657342 0.231889 0.415495 -0.663331 0.259010 0.398833 -0.650298 0.311823 0.351875 -0.00000 -1.1492 -0.4728 1.1709 1.7074 -39.5214 -40.1876 -53.0249 -2.2362 6.3401 1.6999 4.7232 4.0570 -8.7803 -2.2362 6.3401 1.6999 41.1369 -14.5778 -8.1205 -24.4446 9.0081 7.6565 -18.6881 0.6206 23.2062 -5.6632 -722.0958 -407.0506 -434.0476 -37.2566 56.0220 -11.2234 7.1705 36.4033 8.9382 -195.3971 -176.6350 -158.8752 2.3954 -7.4414 2.7462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3467482 RMSD=9.474e-09 Dipole=0.3002648,0.5192678,-0.3024215 Quadrupole=2.611785,-6.2390284,3.6272434,-5.1321923,-0.8276023,1.4581221 PG=C01 [X(H14O7)] 0 -0.8070548493 1.1263110072 -1.6601407786 0 -0.4273316541 1.5048518211 -0.8160547435 0 -1.1994471362 1.8553703887 -2.1496848621 0 3.2597267309 -0.1410162274 0.2289999069 0 0.2865695487 -1.8597369961 1.201791564 0 -0.048196755 -1.3378626965 1.9445669068 0 -2.0525439245 -0.9301945293 -0.061924849 0 -1.7967160019 -0.3068087823 -0.7618598186 0 1.0931216107 -1.3957568603 0.9186899078 0 -1.2517683326 -1.4609327056 0.1157089844 0 2.3030008459 -0.1524921492 0.1325102669 0 2.106292311 -0.2642563511 -0.829350809 0 1.3837890465 -0.3473463098 -2.3925546194 0 1.1210603482 -1.2053545411 -2.7389378931 0 0.55984136 0.179421772 -2.3040911222 0 -1.434837878 0.3107828022 2.2386423859 0 -2.1041094582 0.5303568183 2.8925957016 0 -1.8947473344 -0.0904433327 1.4593080686 0 0.3024500018 1.8112780857 0.6403174014 0 1.1113204943 1.2695457008 0.6346274568 0 -0.2616385768 1.43626251 1.3440978108