Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF25 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:.3234,-2.6665,-.5497;.6066,-2.6239,.4053;.2343,-3.595,-.7817;1.9961,.1959,-.9919;1.6777,-1.8028,-1.3284;-1.8801,.0657,.8213;-1.7535,-.9054,-.8353;-2.5258,-1.3068,-1.2415;1.6253,1.0631,-.5696;1.4327,.9017,.4031;-1.0675,-1.606,-.7781;.7187,1.301,-1.0523;2.3136,-1.1093,-1.6008;3.202,-1.4662,-1.5273;1.2036,-2.2578,1.8622;.9422,-2.7085,2.6671;-1.6632,.704,1.5213;-1.9869,1.5579,1.2073;.8827,.5294,1.8706;1.2045,1.066,2.6009;-.1173,.639,1.823;-2.2427,3.185,-.1085;-3.1325,3.3529,-.432;-1.9015,4.0426,.1607;-.5601,1.4669,-1.6584;-1.0598,.633,-1.5605;-1.1105,2.165,-1.2665;1.1546,-1.3019,2.0364; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228810/Gau-22439.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228810/" 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/ CONF25 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 R30 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 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9971 0.9612 1.785 1.764 1.6164 1.0334 1.4748 0.9796 1.9245 0.9718 0.9605 0.9822 1.8368 1.0046 1.0543 1.6108 1.4248 0.9602 0.9589 0.973 0.9656 1.5764 0.9617 1.0071 1.8588 0.9615 0.9614 1.914 0.9771 0.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 5 1 7 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 17 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 107.3872 100.467 108.7994 115.6255 118.4516 104.527 163.0135 159.5208 121.4702 110.8378 86.6784 106.7466 119.128 110.8901 109.2469 108.104 108.3423 111.8379 119.7668 108.4295 123.3374 111.4288 107.3201 105.7732 109.2444 115.3024 116.6597 105.7133 105.0106 107.9039 115.6566 104.8753 105.4801 115.9116 115.7694 108.483 114.8675 106.4423 161.3555 164.1825 163.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 1 9 17 1 9 9 1 9 17 2 4 10 11 12 21 2 4 10 11 12 21 15 13 19 7 25 19 15 13 19 7 25 19 4 7 1 4 1 1 4 7 1 4 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.9497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3726 172.9822 172.1881 173.3122 171.9647 179.3136 179.5459 187.1924 185.1022 178.3858 175.5854 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 5 5 5 3 3 5 5 11 11 2 3 11 10 10 12 12 1 1 17 17 17 7 7 6 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 5 5 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 13 13 13 13 13 13 7 7 7 17 17 26 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 16 28 16 28 16 28 13 13 13 5 14 5 14 4 14 8 11 26 18 21 25 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 22 7.8699 -127.698 99.4697 131.4181 -4.1497 -136.9821 -97.3071 127.1251 -5.7073 -43.2095 -173.1773 -163.6621 66.37 89.7782 -40.1896 -64.8664 179.9417 47.8645 47.4763 -80.8186 -67.6273 164.0778 -1.9666 132.2444 -154.5609 78.9659 -32.1395 78.6494 -46.0321 36.7039 161.1966 -74.3497 127.619 -112.8784 -3.8044 -117.9207 1.5818 110.6558 52.4021 170.0278 -63.7888 53.8369 -4.2742 -142.075 59.2165 -174.9285 -49.2949 -57.628 68.227 -166.1395 -42.2267 -172.3289 68.9557 -129.5839 -112.4407 123.2237 41.5441 -82.5771 -73.8062 46.2669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 622.1484113694 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= 2.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00142 0.00283 0.00434 0.00476 0.00528 0.00642 0.00689 0.00809 0.00899 0.01114 0.01350 0.01488 0.01775 0.01979 0.02173 0.02711 0.02999 0.03210 0.03398 0.03512 0.03748 0.03797 0.04235 0.04496 0.04763 0.04910 0.05073 0.05472 0.05631 0.05733 0.05977 0.06266 0.06283 0.06443 0.06608 0.07208 0.07575 0.07656 0.07922 0.08048 0.09417 0.09532 0.09917 0.10236 0.10986 0.11173 0.11941 0.12642 0.13152 0.13882 0.14511 0.14958 0.15614 0.15896 0.18117 0.18868 0.19378 0.36014 0.38569 0.43858 0.44961 0.46165 0.47220 0.48777 0.50037 0.51068 0.52593 0.52743 0.54492 0.55081 0.55165 0.55206 0.55295 0.55441 0.55598 0.59017 0.69458 -4.28714743e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.87582 1.82199 3.41226 3.38852 3.15892 1.93417 2.85654 1.85218 3.63724 1.84111 1.82163 1.86004 3.47519 1.89611 1.98454 3.09760 2.73926 1.81797 1.81756 1.84241 1.83325 3.07165 1.82239 1.89601 3.53018 1.82499 1.82478 3.63180 1.85010 1.83959 1.87172 1.77955 1.86933 2.04646 2.04519 1.82707 2.78185 2.79889 2.09450 1.96541 1.45728 1.85858 2.10270 1.96626 1.91821 1.88870 1.89716 2.01873 2.21536 1.91224 2.26476 2.05792 1.88653 1.84757 1.93752 2.05602 2.07805 1.82366 1.81749 1.88747 2.02169 1.80801 1.83763 2.04831 2.04238 1.89606 2.03198 1.85797 2.81648 2.84067 2.82485 2.89210 2.96843 3.02955 2.98541 3.03433 2.94562 3.08209 3.11658 3.29355 3.23635 3.13159 3.03752 0.19326 -2.16278 1.74365 2.30604 -0.05000 -2.42676 -1.66009 2.26706 -0.10970 -0.32082 -3.01665 -2.48241 1.10494 1.94328 -0.75256 -1.22086 3.02484 0.72498 0.81156 -1.75514 -1.20510 2.51138 0.11439 2.75728 -2.60327 1.47118 -0.48136 1.30437 -0.94605 0.68416 2.79821 -1.26750 2.20463 -1.98730 -0.12018 -2.07203 0.01923 1.88635 0.90950 2.98778 -1.13976 0.93852 -0.03752 -2.81501 1.05596 -2.99178 -0.79761 -1.02191 1.21354 -2.87547 -0.69627 -3.01278 1.20691 -2.31069 -1.94983 2.12262 0.67472 -1.52626 -1.28080 0.83549 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00007 -0.00006 0.00010 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00025 -0.00001 -0.00001 0.00013 -0.00001 -0.00001 0.00000 -0.00007 0.00009 -0.00013 -0.00004 0.00017 -0.00003 -0.00010 0.00020 -0.00010 -0.00002 -0.00002 0.00007 -0.00014 0.00002 0.00003 0.00001 -0.00012 -0.00014 -0.00006 -0.00009 -0.00003 -0.00005 0.00001 0.00011 0.00004 -0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00007 0.00001 0.00005 0.00003 0.00006 0.00009 -0.00004 -0.00002 -0.00023 -0.00024 0.00009 0.00000 0.00002 0.00006 0.00002 -0.00003 0.00010 -0.00004 -0.00006 0.00001 -0.00009 -0.00004 0.00005 -0.00009 -0.00003 0.00009 -0.00005 0.00001 0.00004 -0.00010 -0.00005 -0.00033 0.00014 -0.00011 0.00037 -0.00030 0.00018 -0.00029 -0.00017 -0.00016 0.00000 0.00069 -0.00004 0.00064 0.00020 -0.00037 0.00003 -0.00002 0.00014 -0.00010 -0.00024 0.00012 0.00035 0.00024 -0.00007 -0.00007 0.00000 0.00000 -0.00000 0.00008 0.00004 0.00007 -0.00000 0.00002 -0.00070 -0.00029 0.00010 0.00004 0.00006 -0.00002 -0.00008 -0.00005 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1.88747 2.02162 1.80813 1.83765 2.04837 2.04240 1.89614 2.03197 1.85796 2.81650 2.84044 2.82465 2.89224 2.96838 3.02952 2.98561 3.03443 2.94565 3.08229 3.11651 3.29345 3.23626 3.13142 3.03755 0.19325 -2.16295 1.74354 2.30606 -0.05013 -2.42683 -1.66002 2.26697 -0.10973 -0.32111 -3.01643 -2.48247 1.10538 1.94311 -0.75222 -1.22087 3.02495 0.72497 0.81156 -1.75475 -1.20511 2.51177 0.11441 2.75696 -2.60330 1.47103 -0.48124 1.30437 -0.94622 0.68447 2.79880 -1.26698 2.20459 -1.98736 -0.12013 -2.07211 0.01912 1.88635 0.90961 2.98790 -1.13967 0.93863 -0.03845 -2.81547 1.05609 -2.99167 -0.79750 -1.02189 1.21353 -2.87549 -0.69566 -3.01216 1.20749 -2.31079 -1.94999 2.12237 0.67439 -1.52661 -1.28046 0.83591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000883 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.143585e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9926 0.9642 1.8057 1.7931 1.6716 1.0235 1.5116 0.9801 1.9247 0.9743 0.964 0.9843 1.839 1.0034 1.0502 1.6392 1.4496 0.962 0.9618 0.975 0.9701 1.6254 0.9644 1.0033 1.8681 0.9657 0.9656 1.9219 0.979 0.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 5 1 7 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 17 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 107.2415 101.9609 107.1049 117.2534 117.1809 104.6837 159.3883 160.3647 120.006 112.6099 83.4963 106.4888 120.4761 112.6584 109.9052 108.2146 108.6994 115.6646 126.9305 109.5635 129.7612 117.9101 108.09 105.8581 111.0119 117.8013 119.0636 104.4881 104.1346 108.1438 115.8343 103.5913 105.2883 117.3596 117.02 108.6363 116.4239 106.4539 161.3726 162.7581 161.8519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 1 9 17 1 9 9 1 9 2 4 10 11 12 21 2 4 10 11 12 15 13 19 7 25 19 15 13 19 7 25 4 7 1 4 1 1 4 7 1 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.7049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0787 173.5804 171.0514 173.8541 168.7716 176.591 178.5667 188.7065 185.4289 179.4268 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 3 3 3 5 5 5 3 3 5 5 11 11 2 3 11 10 10 12 12 1 1 17 17 17 7 7 6 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 5 5 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 13 13 13 13 13 13 7 7 7 17 17 26 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 6 8 26 6 8 26 6 8 26 16 28 16 28 16 28 13 13 13 5 14 5 14 4 14 8 11 26 18 21 25 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 11.073 -123.9179 99.9036 132.1265 -2.8645 -139.043 -95.116 129.8931 -6.2854 -18.3817 -172.8415 -142.2318 63.3085 111.3415 -43.1183 -69.9502 173.3104 41.5382 46.4987 -100.5623 -69.0473 143.8917 6.5539 157.9808 -149.1562 84.2922 -27.5799 74.7351 -54.2049 39.1994 160.3259 -72.6223 126.3159 -113.864 -6.886 -118.7183 1.1019 108.0799 52.1104 171.1874 -65.3036 53.7735 -2.1498 -161.2881 60.5021 -171.4165 -45.6996 -58.5509 69.5305 -164.7525 -39.8936 -172.6196 69.1511 -132.3927 -111.7168 121.6174 38.6584 -87.4481 -73.3842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260893538 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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3.63482 3.70001 3.72326 3.73109 3.76374 3.76656 3.76894 3.78269 3.78477 3.80180 3.80887 4.81447 4.82229 4.82862 4.85193 4.85903 4.87998 4.88725 4.91270 4.98945 5.18655 5.20541 5.23834 5.24601 5.27688 5.31230 5.34844 5.36503 5.46022 5.51871 5.52849 5.54008 5.54622 5.56026 5.57022 5.59270 5.63442 5.71454 49.70584 49.72736 49.74796 49.75802 49.77077 49.78528 49.79246 49.79833 49.81720 1-A. -1.4385 2.0167 0.9636 2.6579 -4.4432 -54.0543 -36.3157 0.4648 4.0627 -4.5592 27.1612 -22.4499 -4.7113 0.4648 4.0627 -4.5592 -103.8687 34.4510 29.3566 38.3184 -8.4351 11.2676 2.7111 7.5652 -17.8204 12.0667 -538.2550 -683.1271 -376.4980 -26.6981 64.9957 63.9994 -21.5499 19.4939 -55.4378 -299.5182 -233.5189 -180.3404 28.7457 -9.1018 -19.0646 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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3.186275 3.767804 3.074663 3.357608 3.845210 2.074790 4.769410 5.661518 5.855356 6.687329 3.098198 2.578383 4.124088 4.730981 3.620693 1.921865 2.516386 2.512413 0.973470 1.563984 0.000000 3.152887 2.295787 3.871273 3.524129 3.568263 3.510645 4.119173 4.936430 3.565875 2.769876 3.653987 4.049004 3.916392 4.480441 0.974963 1.567797 3.482821 4.339632 1.868089 2.447420 2.318905 6.020239 6.783365 6.433033 4.922411 4.652552 5.308155 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 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.29D-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 -5.65936834e-01 7.93411759e-01 3.79121524e-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 0.000228824 0.002892832 -0.001271835 0.000091973 -0.001418285 0.000213778 -0.000540757 -0.002912891 -0.000954344 -0.000607168 0.002087487 0.000918994 -0.001100828 -0.002167921 0.000244354 -0.001218599 -0.001799903 -0.002613560 0.001216926 0.004130302 0.001477366 -0.002881636 -0.001632892 -0.001282921 0.001032961 0.000196559 -0.000764171 0.000291156 0.000130318 -0.001037129 0.001012523 -0.002631542 -0.000220439 0.001614951 -0.000429287 0.000941578 -0.000151368 0.001132504 -0.000461232 0.002900371 -0.001533102 -0.000945051 0.000475206 -0.000089565 -0.002262572 -0.000290851 -0.002191495 0.003616699 0.000376927 -0.000914929 0.001758484 -0.001806158 0.003580894 -0.001707346 0.001033902 -0.001844969 -0.000471899 0.001124440 0.001188068 0.002610153 -0.000010983 0.000540400 0.000986933 0.002921724 -0.005349578 0.000380440 -0.003820373 0.000887531 -0.001139522 0.001148412 0.003692996 0.001283668 0.000281242 0.000564988 -0.001666316 -0.001526123 -0.001370449 0.000445905 -0.001982444 0.001788091 0.000715556 0.000185751 0.003473839 0.001204431 0.005349578 0.001783351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661965051329 -688.661965366164 -0.000000314835 -688.661965365481 0.000000000683 -688.661965370761 -0.000000005281 -688.661965370850 -0.000000000089 -688.661965370873 -0.000000000023 -688.661965371 6 6.864519647906e+02 -2.852811363098e+03 8.590764457647e+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) PT18652S Tue Aug 1 12:33:44 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 -0.729104 0.424601 0.321870 0.484127 0.373382 0.328321 -0.707400 0.320467 -0.611176 0.417692 0.375735 0.474360 -0.637255 0.308984 -0.646518 0.313504 -0.591087 0.333431 -0.776458 0.321613 0.448529 -0.620451 0.305695 0.301506 -0.620727 0.344380 0.372337 0.369643 1.00000 -19.31133 -19.29886 -19.28152 -19.27591 -19.27579 -19.27120 -19.26792 -19.25914 -19.25529 -1.21853 -1.18695 -1.17247 -1.17035 -1.16523 -1.15509 -1.15266 -1.14351 -1.14077 -0.72342 -0.71434 -0.70324 -0.69907 -0.69418 -0.68746 -0.68538 -0.68132 -0.67405 -0.66738 -0.59185 -0.58578 -0.57110 -0.55812 -0.54485 -0.53321 -0.52544 -0.52300 -0.51003 -0.48950 -0.48276 -0.47848 -0.47185 -0.46994 -0.46560 -0.45343 -0.45079 -0.13732 -0.11770 -0.09745 -0.08446 -0.07589 -0.05779 -0.04466 -0.03878 -0.03184 -0.01698 -0.01300 -0.00860 -0.00305 0.00521 0.01158 0.01802 0.02311 0.02689 0.03357 0.04230 0.05054 0.06279 0.06940 0.07142 0.07981 0.08191 0.08688 0.09040 0.09540 0.10314 0.10775 0.11197 0.12077 0.13119 0.13409 0.13603 0.13878 0.14491 0.14930 0.15626 0.16004 0.16538 0.17452 0.18323 0.18944 0.21162 0.22510 0.23307 0.24641 0.26173 0.27221 0.29543 0.32520 0.33353 0.34909 0.36305 0.36470 0.38250 0.39013 0.39923 0.40877 0.41782 0.42752 0.43926 0.45239 0.46112 0.47312 0.47557 0.48278 0.48990 0.50264 0.51341 0.52598 0.54586 0.76852 0.78585 0.80714 0.80834 0.81805 0.82759 0.85064 0.86479 0.87638 0.88579 0.88707 0.89733 0.90051 0.90203 0.91757 0.91936 0.92356 0.92658 0.93337 0.94089 0.94508 0.95545 0.96908 0.96971 0.98932 0.99081 1.00358 1.02284 1.08868 1.10349 1.10649 1.11454 1.12489 1.14116 1.15635 1.16225 1.17042 1.19106 1.20266 1.22800 1.23859 1.25113 1.26022 1.27214 1.29790 1.30987 1.31737 1.32344 1.34334 1.36052 1.39447 1.41160 1.41864 1.42420 1.43396 1.45413 1.46877 1.47321 1.48987 1.49370 1.51730 1.52101 1.54673 1.55536 1.56837 1.58654 1.61126 1.61940 1.65330 1.68045 1.72005 1.73952 1.77890 1.81444 1.88078 1.88256 1.89970 1.90423 1.91327 1.93864 1.99898 2.02341 2.06633 2.08389 2.10691 2.13614 2.15745 2.18215 2.20484 2.21106 2.22288 2.24682 2.25786 2.31142 2.34099 2.34501 2.38932 2.40149 2.43938 2.44006 2.45366 2.50029 2.52468 2.55596 2.57726 2.58637 2.61690 2.64508 2.66488 2.68163 2.69709 2.71307 2.93122 2.93442 2.94982 2.95896 2.96379 2.96897 2.98367 2.99509 3.00089 3.00939 3.01579 3.02377 3.03816 3.05132 3.05710 3.09228 3.14195 3.14775 3.15889 3.16100 3.16540 3.17669 3.18794 3.20226 3.20644 3.21747 3.48053 3.52661 3.54977 3.56218 3.58301 3.58396 3.60460 3.61101 3.62733 3.69119 3.71823 3.72371 3.76206 3.76514 3.76712 3.78000 3.78836 3.79543 3.80290 4.81431 4.82095 4.82873 4.84763 4.85995 4.88514 4.89185 4.91629 4.97113 5.18958 5.21225 5.24300 5.25823 5.27151 5.30257 5.34341 5.35751 5.44660 5.51739 5.52276 5.52300 5.53617 5.54284 5.55455 5.59569 5.61036 5.68073 49.70143 49.72555 49.75033 49.75876 49.77132 49.78045 49.79155 49.79856 49.81699 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 -0.712791 0.421006 0.324286 0.483358 0.369301 0.330453 -0.706854 0.317364 -0.597307 0.428149 0.376242 0.468610 -0.667077 0.332595 -0.684035 0.327011 -0.611979 0.345437 -0.759970 0.327154 0.434843 -0.624496 0.306882 0.302999 -0.623603 0.345251 0.371344 0.375828 1.00000 -4.28193670e-01 5.38300995e-01 3.75681345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0884 1.3682 0.9549 1.9921 -1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408 27.8532 -20.4543 -7.3989 -0.7669 3.4321 -7.1408 -97.0014 34.6635 31.9490 45.1866 -11.5971 13.7110 5.2030 0.8526 -22.0326 14.9816 -487.9719 -640.4720 -411.9887 -28.8668 52.0933 45.3314 -32.5599 16.9070 -66.3523 -272.9789 -233.9333 -170.9873 16.5352 -13.0358 -23.0606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6619654 4.192E-9 9.388E-6 -0.9257615,13.3000506,-12.3742891,-12.9490431,5.3891347,4.2473222 C01 [X(H19O9)] -0.6527606 0.07314 0.427561 -0.000003391 -0.000011680 -0.000012589 0.000000625 0.000008353 0.000005849 0.000004984 0.000002538 0.000004095 -0.000006618 -0.000000628 -0.000004771 -0.000012635 0.000003764 0.000003621 0.000003432 0.000007917 0.000007899 -0.000022932 -0.000032461 -0.000018654 0.000006127 0.000007505 0.000000895 -0.000005400 0.000012585 0.000013613 -0.000000645 0.000000199 -0.000003086 0.000014330 0.000022761 0.000012430 0.000016671 -0.000009054 -0.000003197 0.000005424 -0.000005067 0.000002684 0.000001145 0.000000909 -0.000001290 0.000012300 -0.000005587 -0.000017435 0.000001360 0.000001421 0.000000762 0.000006465 0.000006173 -0.000000778 -0.000006864 -0.000015266 -0.000000415 0.000010247 -0.000005985 -0.000000678 -0.000004367 -0.000004104 0.000002036 -0.000002266 0.000004801 -0.000002863 -0.000001035 0.000013618 0.000005589 0.000004264 -0.000004315 0.000004223 -0.000000098 -0.000003898 -0.000004123 -0.000004395 -0.000019281 -0.000004480 0.000001141 0.000016483 0.000006527 0.000002061 0.000005593 -0.000009880 -0.000019931 0.000002706 0.000014014 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:.3323,-2.7315,-.5803;.5741,-2.6951,.3818;.2111,-3.6601,-.8096;2.0217,.2027,-.9423;1.7179,-1.8643,-1.3475;-1.8493,.1,.7672;-1.74,-.9196,-.8617;-2.536,-1.3097,-1.2406;1.6539,1.0582,-.5176;1.4765,.9062,.4583;-1.0716,-1.6404,-.8128;.7475,1.2964,-.9914;2.3112,-1.1266,-1.6013;3.1742,-1.4759,-1.8434;1.0842,-2.2307,1.9044;1.0735,-2.7197,2.7325;-1.6503,.7712,1.4447;-1.989,1.61,1.0944;.9048,.5741,1.9582;1.2238,1.0921,2.7064;-.0867,.7094,1.8845;-2.2868,3.1806,-.1194;-3.1871,3.3335,-.4335;-1.9736,4.0418,.1851;-.5435,1.4757,-1.6258;-1.0497,.6414,-1.5463;-1.111,2.1782,-1.2624;1.0845,-1.2787,2.1149; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF25 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:.3323,-2.7315,-.5803;.5741,-2.6951,.3818;.2111,-3.6601,-.8096;2.0217,.2027,-.9423;1.7179,-1.8643,-1.3475;-1.8493,.1,.7672;-1.74,-.9196,-.8617;-2.536,-1.3097,-1.2406;1.6539,1.0582,-.5176;1.4765,.9062,.4583;-1.0716,-1.6404,-.8128;.7475,1.2964,-.9914;2.3112,-1.1266,-1.6013;3.1742,-1.4759,-1.8434;1.0842,-2.2307,1.9044;1.0735,-2.7197,2.7325;-1.6503,.7712,1.4447;-1.989,1.61,1.0944;.9048,.5741,1.9582;1.2238,1.0921,2.7064;-.0867,.7094,1.8845;-2.2868,3.1806,-.1194;-3.1871,3.3335,-.4335;-1.9736,4.0418,.1851;-.5435,1.4757,-1.6258;-1.0497,.6414,-1.5463;-1.111,2.1782,-1.2624;1.0845,-1.2787,2.1149; Optimization basicity/ CONF25 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/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9926 0.9642 1.8057 1.7931 1.6716 1.0235 1.5116 0.9801 1.9247 0.9743 0.964 0.9843 1.839 1.0034 1.0502 1.6392 1.4496 0.962 0.9618 0.975 0.9701 1.6254 0.9644 1.0033 1.8681 0.9657 0.9656 1.9219 0.979 0.9735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 5 1 7 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 17 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 107.2415 101.9609 107.1049 117.2534 117.1809 104.6837 159.3883 160.3647 120.006 112.6099 83.4963 106.4888 120.4761 112.6584 109.9052 108.2146 108.6994 115.6646 126.9305 109.5635 129.7612 117.9101 108.09 105.8581 111.0119 117.8013 119.0636 104.4881 104.1346 108.1438 115.8343 103.5913 105.2883 117.3596 117.02 108.6363 116.4239 106.4539 161.3726 162.7581 161.8519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 1 9 17 1 9 9 1 9 17 2 4 10 11 12 21 2 4 10 11 12 21 15 13 19 7 25 19 15 13 19 7 25 19 4 7 1 4 1 1 4 7 1 4 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.7049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0787 173.5804 171.0514 173.8541 168.7716 176.591 178.5667 188.7065 185.4289 179.4268 174.0369 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 5 5 5 3 3 5 5 11 11 2 3 11 10 10 12 12 1 1 17 17 17 7 7 6 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 5 5 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 13 13 13 13 13 13 7 7 7 17 17 26 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 16 28 16 28 16 28 13 13 13 5 14 5 14 4 14 8 11 26 18 21 25 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 22 11.073 -123.9179 99.9036 132.1265 -2.8645 -139.043 -95.116 129.8931 -6.2854 -18.3817 -172.8415 -142.2318 63.3085 111.3415 -43.1183 -69.9502 173.3104 41.5382 46.4987 -100.5623 -69.0473 143.8917 6.5539 157.9808 -149.1562 84.2922 -27.5799 74.7351 -54.2049 39.1994 160.3259 -72.6223 126.3159 -113.864 -6.886 -118.7183 1.1019 108.0799 52.1104 171.1874 -65.3036 53.7735 -2.1498 -161.2881 60.5021 -171.4165 -45.6996 -58.5509 69.5305 -164.7525 -39.8936 -172.6196 69.1511 -132.3927 -111.7168 121.6174 38.6584 -87.4481 -73.3842 47.8702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00032 0.00039 0.00047 0.00053 0.00063 0.00094 0.00133 0.00242 0.00294 0.00444 0.00499 0.00525 0.00576 0.00626 0.00667 0.00712 0.00726 0.00796 0.00850 0.00882 0.00980 0.00988 0.01036 0.01107 0.01212 0.01281 0.01430 0.01439 0.01504 0.01583 0.01648 0.01694 0.01720 0.01824 0.01902 0.02029 0.02199 0.02311 0.02500 0.02578 0.02623 0.03040 0.03130 0.03321 0.03907 0.04191 0.04406 0.05030 0.05426 0.05675 0.05879 0.06107 0.06639 0.08294 0.08503 0.10184 0.13149 0.24816 0.30506 0.33306 0.37940 0.39337 0.41502 0.44420 0.44669 0.46714 0.47486 0.48703 0.49823 0.50826 0.52744 0.53025 0.53188 0.53267 0.53361 0.54103 0.54157 Angle between quadratic step and forces= 79.42 degrees. 1 2 3 0.00103399 0.00000175 0.00000000 0.00000191 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.87582 1.82199 3.41226 3.38852 3.15892 1.93417 2.85654 1.85218 3.63724 1.84111 1.82163 1.86004 3.47519 1.89611 1.98454 3.09760 2.73926 1.81797 1.81756 1.84241 1.83325 3.07165 1.82239 1.89601 3.53018 1.82499 1.82478 3.63180 1.85010 1.83959 1.87172 1.77955 1.86933 2.04646 2.04519 1.82707 2.78185 2.79889 2.09450 1.96541 1.45728 1.85858 2.10270 1.96626 1.91821 1.88870 1.89716 2.01873 2.21536 1.91224 2.26476 2.05792 1.88653 1.84757 1.93752 2.05602 2.07805 1.82366 1.81749 1.88747 2.02169 1.80801 1.83763 2.04831 2.04238 1.89606 2.03198 1.85797 2.81648 2.84067 2.82485 2.89210 2.96843 3.02955 2.98541 3.03433 2.94562 3.08209 3.11658 3.29355 3.23635 3.13159 3.03752 0.19326 -2.16278 1.74365 2.30604 -0.05000 -2.42676 -1.66009 2.26706 -0.10970 -0.32082 -3.01665 -2.48241 1.10494 1.94328 -0.75256 -1.22086 3.02484 0.72498 0.81156 -1.75514 -1.20510 2.51138 0.11439 2.75728 -2.60327 1.47118 -0.48136 1.30437 -0.94605 0.68416 2.79821 -1.26750 2.20463 -1.98730 -0.12018 -2.07203 0.01923 1.88635 0.90950 2.98778 -1.13976 0.93852 -0.03752 -2.81501 1.05596 -2.99178 -0.79761 -1.02191 1.21354 -2.87547 -0.69627 -3.01278 1.20691 -2.31069 -1.94983 2.12262 0.67472 -1.52626 -1.28080 0.83549 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00056 0.00007 -0.00036 0.00009 -0.00026 0.00003 0.00061 -0.00003 -0.00003 -0.00003 0.00012 -0.00001 -0.00016 0.00010 0.00044 -0.00000 0.00001 0.00003 -0.00001 -0.00024 -0.00000 0.00002 -0.00047 -0.00001 -0.00001 0.00108 -0.00003 -0.00003 -0.00001 -0.00062 0.00031 0.00019 0.00017 -0.00013 0.00028 -0.00038 0.00069 -0.00032 -0.00028 0.00009 0.00021 -0.00051 0.00004 -0.00028 0.00009 -0.00022 -0.00002 0.00003 -0.00038 -0.00019 -0.00002 -0.00001 0.00012 0.00012 0.00015 -0.00023 -0.00019 -0.00007 -0.00038 0.00084 0.00001 0.00023 -0.00023 0.00029 -0.00009 0.00003 0.00035 -0.00114 -0.00018 0.00012 -0.00014 -0.00000 0.00063 0.00001 0.00006 0.00046 -0.00022 -0.00008 -0.00058 0.00000 0.00010 -0.00041 -0.00111 -0.00075 -0.00007 -0.00077 -0.00041 0.00011 -0.00059 -0.00024 0.00147 0.00270 0.00180 0.00303 0.00202 0.00326 0.00125 0.00159 0.00131 0.00001 0.00037 0.00006 0.00042 -0.00131 -0.00167 -0.00078 -0.00123 -0.00056 0.00034 0.00011 0.00255 0.00324 0.00303 -0.00015 -0.00031 0.00048 -0.00041 -0.00057 0.00023 0.00103 0.00127 0.00108 0.00132 -0.00880 -0.00735 0.00072 0.00073 0.00078 0.00053 0.00054 0.00059 0.00640 0.00667 0.00638 -0.00013 -0.00176 -0.00177 -0.00289 -0.00297 0.00160 0.00194 0.00005 -0.00001 -0.00056 0.00007 -0.00036 0.00009 -0.00026 0.00003 0.00061 -0.00003 -0.00003 -0.00003 0.00012 -0.00001 -0.00016 0.00010 0.00044 -0.00000 0.00001 0.00003 -0.00001 -0.00024 -0.00000 0.00002 -0.00047 -0.00001 -0.00001 0.00108 -0.00003 -0.00003 -0.00001 -0.00062 0.00031 0.00019 0.00017 -0.00013 0.00028 -0.00038 0.00069 -0.00032 -0.00028 0.00009 0.00021 -0.00051 0.00004 -0.00028 0.00009 -0.00022 -0.00002 0.00002 -0.00038 -0.00019 -0.00002 -0.00001 0.00012 0.00012 0.00015 -0.00023 -0.00019 -0.00007 -0.00038 0.00084 0.00001 0.00023 -0.00023 0.00029 -0.00009 0.00003 0.00035 -0.00114 -0.00018 0.00012 -0.00014 -0.00000 0.00063 0.00001 0.00006 0.00046 -0.00022 -0.00008 -0.00058 0.00000 0.00010 -0.00041 -0.00111 -0.00075 -0.00007 -0.00077 -0.00041 0.00011 -0.00059 -0.00024 0.00147 0.00270 0.00180 0.00303 0.00202 0.00326 0.00125 0.00159 0.00131 0.00001 0.00037 0.00006 0.00042 -0.00131 -0.00167 -0.00078 -0.00123 -0.00056 0.00034 0.00011 0.00255 0.00324 0.00303 -0.00015 -0.00031 0.00048 -0.00041 -0.00057 0.00022 0.00102 0.00127 0.00108 0.00132 -0.00880 -0.00735 0.00072 0.00073 0.00078 0.00053 0.00054 0.00059 0.00640 0.00667 0.00638 -0.00013 -0.00176 -0.00177 -0.00289 -0.00297 0.00160 0.00194 1.87587 1.82198 3.41170 3.38859 3.15855 1.93426 2.85627 1.85221 3.63785 1.84108 1.82160 1.86001 3.47531 1.89610 1.98437 3.09770 2.73970 1.81797 1.81757 1.84244 1.83325 3.07141 1.82239 1.89603 3.52970 1.82498 1.82477 3.63288 1.85007 1.83956 1.87170 1.77893 1.86964 2.04665 2.04537 1.82695 2.78213 2.79851 2.09519 1.96509 1.45701 1.85867 2.10291 1.96575 1.91825 1.88842 1.89725 2.01851 2.21534 1.91227 2.26438 2.05773 1.88651 1.84757 1.93764 2.05614 2.07820 1.82343 1.81730 1.88740 2.02131 1.80885 1.83764 2.04854 2.04216 1.89635 2.03189 1.85800 2.81684 2.83952 2.82467 2.89221 2.96830 3.02955 2.98604 3.03434 2.94568 3.08255 3.11636 3.29347 3.23576 3.13159 3.03762 0.19285 -2.16389 1.74289 2.30597 -0.05077 -2.42717 -1.65998 2.26647 -0.10994 -0.31935 -3.01395 -2.48061 1.10797 1.94530 -0.74930 -1.21962 3.02643 0.72629 0.81157 -1.75477 -1.20504 2.51181 0.11307 2.75562 -2.60405 1.46995 -0.48192 1.30471 -0.94595 0.68670 2.80145 -1.26447 2.20448 -1.98761 -0.11971 -2.07243 0.01866 1.88657 0.91052 2.98905 -1.13869 0.93984 -0.04632 -2.82235 1.05668 -2.99105 -0.79683 -1.02138 1.21408 -2.87488 -0.68987 -3.00611 1.21330 -2.31082 -1.95159 2.12085 0.67183 -1.52923 -1.27919 0.83744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.007421 0.001034 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.033588e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.6466560624 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) -0.0256688910 0.000000 0.992642 0.000000 0.964158 1.575527 0.000000 3.405098 3.499421 4.268154 0.000000 1.805693 2.233561 2.405120 2.128142 0.000000 3.819938 3.719377 4.568315 4.232948 4.588573 0.000000 2.767057 3.170788 3.364545 3.926427 3.617406 1.924746 0.000000 3.268662 3.771436 3.640956 4.811322 4.291171 2.547468 0.963963 0.000000 4.014018 4.007754 4.942605 1.023518 3.038737 3.852446 3.943191 4.866674 0.000000 3.952305 3.713455 4.905095 1.659416 3.315828 3.436099 3.927090 4.888379 1.003380 0.000000 1.793128 2.290782 2.392572 3.603163 2.849088 2.475920 0.984289 1.560978 3.846864 3.820234 0.000000 4.070080 4.224699 4.988794 1.680003 3.325469 3.356729 3.333955 4.199402 1.050172 1.668918 3.459244 0.000000 2.744856 3.067606 3.384649 1.511614 0.980131 4.942020 4.123346 4.863974 2.525799 3.011723 3.511269 2.947537 0.000000 3.353876 3.632960 3.823521 2.226656 1.586704 5.876590 5.042106 5.744286 3.238989 3.722151 4.372200 3.781645 0.962029 0.000000 2.643836 1.671627 3.189245 3.860509 3.333222 3.915459 4.164949 4.883116 4.123952 3.476377 3.518424 4.575967 3.874793 4.357016 0.000000 3.394738 2.403346 3.764912 4.789946 4.218216 4.511762 4.906631 5.549945 5.017218 4.299073 4.282034 5.486652 4.780340 5.186435 0.961813 0.000000 4.505479 4.253517 5.308717 4.416361 5.107469 0.974276 2.861160 3.510724 3.853601 3.281466 3.353667 3.458285 5.345291 6.255907 4.086512 4.611218 0.000000 5.200113 5.060735 6.019930 4.713197 5.636872 1.551412 3.207367 3.778366 4.021600 3.592985 3.878729 3.455007 5.765986 6.694173 4.985113 5.550542 0.970116 0.000000 4.206928 3.644448 5.105874 3.130171 4.187379 3.037823 4.144604 5.061542 2.631483 1.639178 4.060625 3.040799 4.188040 4.879017 2.811004 3.387803 2.613542 3.192628 0.000000 5.120245 4.490983 5.997592 3.839361 5.041677 3.766860 5.055966 5.956780 3.252730 2.269961 5.012071 3.733992 4.965987 5.576720 3.421013 3.814830 3.155174 3.631629 0.964368 0.000000 4.253284 3.779619 5.141930 3.562688 4.508452 2.174156 3.595702 4.454448 2.986825 2.125198 3.710479 3.051450 4.612054 5.413529 3.164708 3.718047 1.625447 2.248139 1.003324 1.593511 0.000000 6.482596 6.554332 7.315087 5.301708 6.557143 3.235377 4.202506 4.634807 4.493533 4.434958 5.019921 3.676554 6.472121 7.380873 6.688877 7.364675 2.942287 2.007183 4.614779 4.967055 3.868215 0.000000 7.013671 7.152302 7.784591 6.098615 7.204972 3.699619 4.512874 4.757576 5.349726 5.332600 5.418430 4.465658 7.175454 8.098449 7.393932 8.050964 3.529215 2.596261 5.484354 5.860006 4.676764 0.965746 0.000000 7.195808 7.205192 8.067285 5.654410 7.131453 3.986489 5.075939 5.566571 4.749132 4.670095 5.839257 4.040475 6.947099 7.814080 7.186776 7.841667 3.519667 2.596237 4.842900 5.028061 4.189664 0.965634 1.535220 0.000000 4.422678 4.761782 5.254685 2.944163 4.043102 3.053529 2.784355 3.446222 2.496193 2.957701 3.263433 1.449554 3.862812 4.751892 5.371083 6.261845 3.339045 3.083323 3.969259 4.694539 3.621897 2.866151 3.444108 3.451006 0.000000 3.770848 4.181662 4.542613 3.160832 3.738649 2.506929 1.838992 2.471698 2.922542 3.235729 2.396946 1.991663 3.797897 4.734179 4.970867 5.840647 3.053453 2.965416 4.013166 4.843286 3.564049 3.164430 3.613074 3.926030 0.979032 0.000000 5.162652 5.412165 6.003210 3.717376 4.934711 2.997208 3.186275 3.767804 3.074663 3.357608 3.845210 2.074790 4.769410 5.661518 5.855356 6.687329 3.098198 2.578383 4.124088 4.730981 3.620693 1.921865 2.516386 2.512413 0.973470 1.563984 0.000000 3.152887 2.295787 3.871273 3.524129 3.568263 3.510645 4.119173 4.936430 3.565875 2.769876 3.653987 4.049004 3.916392 4.480441 0.974963 1.567797 3.482821 4.339632 1.868089 2.447420 2.318905 6.020239 6.783365 6.433033 4.922411 4.652552 5.308155 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:2.4062,-.3359,1.4212;2.5408,.548,.9899;3.0858,-.4296,2.0988;.9915,-1.3583,-1.5025;2.4868,-1.4577,.0086;-1.1316,1.0907,1.2201;-.2787,-.4009,2.0874;-.4329,-.5664,3.0244;.0922,-.9684,-1.7971;.1368,.034,-1.7934;.6973,-.4052,1.9599;-.6398,-1.2754,-1.1095;2.2249,-1.9069,-.8223;3.0046,-2.2755,-1.2487;2.4966,1.8753,-.0253;2.9086,2.7388,.0729;-1.5454,1.6343,.5255;-2.4333,1.266,.3944;.1118,1.6457,-1.4955;-.106,2.2515,-2.2135;-.5761,1.7568,-.7735;-3.9139,-.0338,.011;-4.5691,-.1769,.706;-4.4252,.1024,-.7967;-1.5511,-1.6551,-.0481;-1.1645,-1.382,.8088;-2.4434,-1.2676,-.084;1.7275,1.9723,-.6165; 0.9315270 0.5397285 0.5067063 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= 2.29D-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 -688.661965370883 -688.661965371 1 6.864519673824e+02 -2.852811378917e+03 8.590764589925e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.34D+00 1.53D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.25D-02 1.83D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.24D-05 9.88D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.03D-08 3.23D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.54D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.29D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.979 -0.516 72.031 0.098 -1.741 73.202 92.850 -0.544 83.873 0.841 -2.590 89.479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8203.200S Tue Aug 1 12:50:54 2023 -19.31133 -19.29886 -19.28152 -19.27591 -19.27579 -19.27120 -19.26792 -19.25914 -19.25529 -1.21853 -1.18695 -1.17247 -1.17035 -1.16523 -1.15509 -1.15266 -1.14351 -1.14077 -0.72342 -0.71434 -0.70324 -0.69907 -0.69418 -0.68746 -0.68538 -0.68132 -0.67405 -0.66738 -0.59185 -0.58578 -0.57110 -0.55812 -0.54485 -0.53321 -0.52544 -0.52300 -0.51003 -0.48950 -0.48276 -0.47848 -0.47185 -0.46994 -0.46560 -0.45343 -0.45079 -0.13732 -0.11770 -0.09745 -0.08446 -0.07589 -0.05779 -0.04466 -0.03878 -0.03184 -0.01698 -0.01300 -0.00860 -0.00305 0.00521 0.01158 0.01802 0.02311 0.02689 0.03357 0.04230 0.05054 0.06279 0.06940 0.07142 0.07981 0.08191 0.08688 0.09040 0.09540 0.10314 0.10775 0.11197 0.12077 0.13119 0.13409 0.13603 0.13878 0.14491 0.14930 0.15626 0.16004 0.16538 0.17452 0.18323 0.18944 0.21162 0.22510 0.23307 0.24641 0.26173 0.27221 0.29543 0.32520 0.33353 0.34909 0.36305 0.36470 0.38250 0.39013 0.39923 0.40877 0.41782 0.42752 0.43926 0.45239 0.46112 0.47312 0.47557 0.48278 0.48990 0.50264 0.51341 0.52598 0.54586 0.76852 0.78585 0.80714 0.80834 0.81805 0.82759 0.85064 0.86479 0.87638 0.88579 0.88707 0.89733 0.90051 0.90203 0.91757 0.91936 0.92356 0.92658 0.93337 0.94089 0.94508 0.95545 0.96908 0.96971 0.98932 0.99081 1.00358 1.02284 1.08868 1.10349 1.10649 1.11454 1.12489 1.14116 1.15635 1.16225 1.17042 1.19106 1.20266 1.22800 1.23859 1.25113 1.26022 1.27214 1.29790 1.30987 1.31737 1.32344 1.34334 1.36052 1.39447 1.41160 1.41864 1.42420 1.43396 1.45413 1.46877 1.47321 1.48987 1.49370 1.51730 1.52101 1.54673 1.55536 1.56837 1.58654 1.61126 1.61940 1.65330 1.68045 1.72005 1.73952 1.77890 1.81444 1.88078 1.88256 1.89970 1.90423 1.91327 1.93864 1.99898 2.02341 2.06633 2.08389 2.10691 2.13614 2.15745 2.18215 2.20484 2.21106 2.22288 2.24682 2.25786 2.31142 2.34099 2.34501 2.38932 2.40149 2.43938 2.44006 2.45366 2.50029 2.52468 2.55596 2.57726 2.58637 2.61690 2.64508 2.66488 2.68163 2.69709 2.71307 2.93122 2.93442 2.94982 2.95896 2.96379 2.96897 2.98367 2.99509 3.00089 3.00939 3.01579 3.02377 3.03816 3.05132 3.05710 3.09228 3.14195 3.14775 3.15889 3.16100 3.16540 3.17669 3.18794 3.20226 3.20644 3.21747 3.48053 3.52661 3.54977 3.56218 3.58301 3.58396 3.60460 3.61101 3.62733 3.69119 3.71823 3.72371 3.76206 3.76514 3.76712 3.78000 3.78836 3.79543 3.80290 4.81431 4.82095 4.82873 4.84763 4.85995 4.88514 4.89185 4.91629 4.97113 5.18958 5.21225 5.24300 5.25823 5.27151 5.30257 5.34341 5.35751 5.44660 5.51739 5.52276 5.52300 5.53617 5.54284 5.55455 5.59569 5.61036 5.68073 49.70143 49.72555 49.75033 49.75876 49.77132 49.78045 49.79155 49.79856 49.81699 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 -0.712791 0.421006 0.324286 0.483358 0.369301 0.330452 -0.706854 0.317364 -0.597308 0.428149 0.376242 0.468611 -0.667077 0.332595 -0.684035 0.327011 -0.611979 0.345437 -0.759970 0.327154 0.434843 -0.624496 0.306882 0.302999 -0.623603 0.345251 0.371344 0.375828 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 0.032501 -0.013248 0.782810 0.034819 0.018805 0.063910 0.002027 -0.014615 0.092991 1.00000 -4.28193445e-01 5.38301313e-01 3.75681414e-01 8.29793081e+01 -5.15528997e-01 7.20306155e+01 9.83006856e-02 -1.74086440e+00 7.32024680e+01 -4.0121 -1.4791 -0.0004 0.0007 0.0009 1.5723 42.8931 51.6028 55.7848 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 42.8921 51.6024 55.7846 63.6857 73.7598 82.0846 92.1850 103.0548 115.3942 136.7474 158.7514 160.6872 186.3521 194.0923 201.8518 205.0201 225.2707 255.1616 264.3720 280.4591 309.0738 312.4600 329.7168 341.0559 354.6107 378.1017 395.7320 412.2145 427.0503 480.5738 509.8607 514.0457 520.5343 541.1998 562.6480 615.2255 635.4846 660.2262 687.3569 714.5866 730.7998 802.0902 821.6341 830.0944 927.3489 948.2873 1046.0233 1094.2021 1384.5522 1624.5371 1645.4320 1646.1555 1658.2749 1674.9004 1676.6548 1683.4763 1714.3611 1750.1101 1793.2315 2319.3704 2771.8722 3049.2924 3159.8738 3287.1319 3438.6829 3533.6501 3550.5140 3616.4487 3641.5403 3661.4577 3735.5365 3790.3606 3847.1010 3850.2423 3855.0716 3873.5521 3883.7597 3887.1572 5.3443 5.2231 4.0536 5.0550 5.4099 5.5020 6.0387 5.9664 6.3250 4.7215 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C1[X(H19O9)] 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 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:.3323,-2.7315,-.5803;.5741,-2.6951,.3818;.2111,-3.6601,-.8096;2.0217,.2027,-.9423;1.7179,-1.8643,-1.3475;-1.8493,.1,.7672;-1.74,-.9196,-.8617;-2.536,-1.3097,-1.2406;1.6539,1.0582,-.5176;1.4765,.9062,.4583;-1.0716,-1.6404,-.8128;.7475,1.2964,-.9914;2.3112,-1.1266,-1.6013;3.1742,-1.4759,-1.8434;1.0842,-2.2307,1.9044;1.0735,-2.7197,2.7325;-1.6503,.7712,1.4447;-1.989,1.61,1.0944;.9048,.5741,1.9582;1.2238,1.0921,2.7064;-.0867,.7094,1.8845;-2.2868,3.1806,-.1194;-3.1871,3.3335,-.4335;-1.9736,4.0418,.1851;-.5435,1.4757,-1.6258;-1.0497,.6414,-1.5463;-1.111,2.1782,-1.2624;1.0845,-1.2787,2.1149; 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/ CONF25 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 45 618.6466560624 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) -0.0256688910 0.000000 0.992642 0.000000 0.964158 1.575527 0.000000 3.405098 3.499421 4.268154 0.000000 1.805693 2.233561 2.405120 2.128142 0.000000 3.819938 3.719377 4.568315 4.232948 4.588573 0.000000 2.767057 3.170788 3.364545 3.926427 3.617406 1.924746 0.000000 3.268662 3.771436 3.640956 4.811322 4.291171 2.547468 0.963963 0.000000 4.014018 4.007754 4.942605 1.023518 3.038737 3.852446 3.943191 4.866674 0.000000 3.952305 3.713455 4.905095 1.659416 3.315828 3.436099 3.927090 4.888379 1.003380 0.000000 1.793128 2.290782 2.392572 3.603163 2.849088 2.475920 0.984289 1.560978 3.846864 3.820234 0.000000 4.070080 4.224699 4.988794 1.680003 3.325469 3.356729 3.333955 4.199402 1.050172 1.668918 3.459244 0.000000 2.744856 3.067606 3.384649 1.511614 0.980131 4.942020 4.123346 4.863974 2.525799 3.011723 3.511269 2.947537 0.000000 3.353876 3.632960 3.823521 2.226656 1.586704 5.876590 5.042106 5.744286 3.238989 3.722151 4.372200 3.781645 0.962029 0.000000 2.643836 1.671627 3.189245 3.860509 3.333222 3.915459 4.164949 4.883116 4.123952 3.476377 3.518424 4.575967 3.874793 4.357016 0.000000 3.394738 2.403346 3.764912 4.789946 4.218216 4.511762 4.906631 5.549945 5.017218 4.299073 4.282034 5.486652 4.780340 5.186435 0.961813 0.000000 4.505479 4.253517 5.308717 4.416361 5.107469 0.974276 2.861160 3.510724 3.853601 3.281466 3.353667 3.458285 5.345291 6.255907 4.086512 4.611218 0.000000 5.200113 5.060735 6.019930 4.713197 5.636872 1.551412 3.207367 3.778366 4.021600 3.592985 3.878729 3.455007 5.765986 6.694173 4.985113 5.550542 0.970116 0.000000 4.206928 3.644448 5.105874 3.130171 4.187379 3.037823 4.144604 5.061542 2.631483 1.639178 4.060625 3.040799 4.188040 4.879017 2.811004 3.387803 2.613542 3.192628 0.000000 5.120245 4.490983 5.997592 3.839361 5.041677 3.766860 5.055966 5.956780 3.252730 2.269961 5.012071 3.733992 4.965987 5.576720 3.421013 3.814830 3.155174 3.631629 0.964368 0.000000 4.253284 3.779619 5.141930 3.562688 4.508452 2.174156 3.595702 4.454448 2.986825 2.125198 3.710479 3.051450 4.612054 5.413529 3.164708 3.718047 1.625447 2.248139 1.003324 1.593511 0.000000 6.482596 6.554332 7.315087 5.301708 6.557143 3.235377 4.202506 4.634807 4.493533 4.434958 5.019921 3.676554 6.472121 7.380873 6.688877 7.364675 2.942287 2.007183 4.614779 4.967055 3.868215 0.000000 7.013671 7.152302 7.784591 6.098615 7.204972 3.699619 4.512874 4.757576 5.349726 5.332600 5.418430 4.465658 7.175454 8.098449 7.393932 8.050964 3.529215 2.596261 5.484354 5.860006 4.676764 0.965746 0.000000 7.195808 7.205192 8.067285 5.654410 7.131453 3.986489 5.075939 5.566571 4.749132 4.670095 5.839257 4.040475 6.947099 7.814080 7.186776 7.841667 3.519667 2.596237 4.842900 5.028061 4.189664 0.965634 1.535220 0.000000 4.422678 4.761782 5.254685 2.944163 4.043102 3.053529 2.784355 3.446222 2.496193 2.957701 3.263433 1.449554 3.862812 4.751892 5.371083 6.261845 3.339045 3.083323 3.969259 4.694539 3.621897 2.866151 3.444108 3.451006 0.000000 3.770848 4.181662 4.542613 3.160832 3.738649 2.506929 1.838992 2.471698 2.922542 3.235729 2.396946 1.991663 3.797897 4.734179 4.970867 5.840647 3.053453 2.965416 4.013166 4.843286 3.564049 3.164430 3.613074 3.926030 0.979032 0.000000 5.162652 5.412165 6.003210 3.717376 4.934711 2.997208 3.186275 3.767804 3.074663 3.357608 3.845210 2.074790 4.769410 5.661518 5.855356 6.687329 3.098198 2.578383 4.124088 4.730981 3.620693 1.921865 2.516386 2.512413 0.973470 1.563984 0.000000 3.152887 2.295787 3.871273 3.524129 3.568263 3.510645 4.119173 4.936430 3.565875 2.769876 3.653987 4.049004 3.916392 4.480441 0.974963 1.567797 3.482821 4.339632 1.868089 2.447420 2.318905 6.020239 6.783365 6.433033 4.922411 4.652552 5.308155 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:2.4062,-.3359,1.4212;2.5408,.548,.9899;3.0858,-.4296,2.0988;.9915,-1.3583,-1.5025;2.4868,-1.4577,.0086;-1.1316,1.0907,1.2201;-.2787,-.4009,2.0874;-.4329,-.5664,3.0244;.0922,-.9684,-1.7971;.1368,.034,-1.7934;.6973,-.4052,1.9599;-.6398,-1.2754,-1.1095;2.2249,-1.9069,-.8223;3.0046,-2.2755,-1.2487;2.4966,1.8753,-.0253;2.9086,2.7388,.0729;-1.5454,1.6343,.5255;-2.4333,1.266,.3944;.1118,1.6457,-1.4955;-.106,2.2515,-2.2135;-.5761,1.7568,-.7735;-3.9139,-.0338,.011;-4.5691,-.1769,.706;-4.4252,.1024,-.7967;-1.5511,-1.6551,-.0481;-1.1645,-1.382,.8088;-2.4434,-1.2676,-.084;1.7275,1.9723,-.6165; 0.9315270 0.5397285 0.5067063 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= 2.29D-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 -688.661965370888 -688.661965371 1 6.864519638141e+02 -2.852811377736e+03 8.590764613796e+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. PT93.900S Tue Aug 1 12:51:07 2023 -19.31133 -19.29886 -19.28152 -19.27591 -19.27579 -19.27120 -19.26792 -19.25914 -19.25529 -1.21853 -1.18695 -1.17247 -1.17035 -1.16523 -1.15509 -1.15266 -1.14351 -1.14077 -0.72342 -0.71434 -0.70324 -0.69907 -0.69418 -0.68746 -0.68538 -0.68132 -0.67405 -0.66738 -0.59185 -0.58578 -0.57110 -0.55812 -0.54485 -0.53321 -0.52544 -0.52300 -0.51003 -0.48950 -0.48276 -0.47848 -0.47185 -0.46994 -0.46560 -0.45343 -0.45079 -0.13732 -0.11770 -0.09745 -0.08446 -0.07589 -0.05779 -0.04466 -0.03878 -0.03184 -0.01698 -0.01300 -0.00860 -0.00305 0.00521 0.01158 0.01802 0.02311 0.02689 0.03357 0.04230 0.05054 0.06279 0.06940 0.07142 0.07981 0.08191 0.08688 0.09040 0.09540 0.10314 0.10775 0.11197 0.12077 0.13119 0.13409 0.13603 0.13878 0.14491 0.14930 0.15626 0.16004 0.16538 0.17452 0.18323 0.18944 0.21162 0.22510 0.23307 0.24641 0.26173 0.27221 0.29543 0.32520 0.33353 0.34909 0.36305 0.36470 0.38250 0.39013 0.39923 0.40877 0.41782 0.42752 0.43926 0.45239 0.46112 0.47312 0.47557 0.48278 0.48990 0.50264 0.51341 0.52598 0.54586 0.76852 0.78585 0.80714 0.80834 0.81805 0.82759 0.85064 0.86479 0.87638 0.88579 0.88707 0.89733 0.90051 0.90203 0.91757 0.91936 0.92356 0.92658 0.93337 0.94089 0.94508 0.95545 0.96908 0.96971 0.98932 0.99081 1.00358 1.02284 1.08868 1.10349 1.10649 1.11454 1.12489 1.14116 1.15635 1.16225 1.17042 1.19106 1.20266 1.22800 1.23859 1.25113 1.26022 1.27214 1.29790 1.30987 1.31737 1.32344 1.34334 1.36052 1.39447 1.41160 1.41864 1.42420 1.43396 1.45413 1.46877 1.47321 1.48987 1.49370 1.51730 1.52101 1.54673 1.55536 1.56837 1.58654 1.61126 1.61940 1.65330 1.68045 1.72005 1.73952 1.77890 1.81444 1.88078 1.88256 1.89970 1.90423 1.91327 1.93864 1.99898 2.02341 2.06633 2.08389 2.10691 2.13614 2.15745 2.18215 2.20484 2.21106 2.22288 2.24682 2.25786 2.31142 2.34099 2.34501 2.38932 2.40149 2.43938 2.44006 2.45366 2.50029 2.52468 2.55596 2.57726 2.58637 2.61690 2.64508 2.66488 2.68163 2.69709 2.71307 2.93122 2.93442 2.94982 2.95896 2.96379 2.96897 2.98367 2.99509 3.00089 3.00939 3.01579 3.02377 3.03816 3.05132 3.05710 3.09228 3.14195 3.14775 3.15889 3.16100 3.16540 3.17669 3.18794 3.20226 3.20644 3.21747 3.48053 3.52661 3.54977 3.56218 3.58301 3.58396 3.60460 3.61101 3.62733 3.69119 3.71823 3.72371 3.76206 3.76514 3.76712 3.78000 3.78836 3.79543 3.80290 4.81431 4.82095 4.82873 4.84763 4.85995 4.88514 4.89185 4.91629 4.97113 5.18958 5.21225 5.24300 5.25823 5.27151 5.30257 5.34341 5.35751 5.44660 5.51739 5.52276 5.52300 5.53617 5.54284 5.55455 5.59569 5.61036 5.68073 49.70143 49.72555 49.75033 49.75876 49.77132 49.78045 49.79155 49.79856 49.81699 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 -0.712791 0.421006 0.324286 0.483358 0.369301 0.330453 -0.706854 0.317364 -0.597307 0.428149 0.376242 0.468610 -0.667077 0.332595 -0.684034 0.327011 -0.611979 0.345437 -0.759970 0.327154 0.434843 -0.624496 0.306882 0.302999 -0.623603 0.345251 0.371344 0.375828 1.00000 -1.0884 1.3682 0.9549 1.9921 -1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408 27.8532 -20.4543 -7.3989 -0.7669 3.4321 -7.1408 -97.0015 34.6635 31.9490 45.1866 -11.5971 13.7110 5.2030 0.8526 -22.0326 14.9816 -487.9719 -640.4721 -411.9887 -28.8668 52.0933 45.3314 -32.5599 16.9070 -66.3524 -272.9789 -233.9333 -170.9873 16.5352 -13.0358 -23.0606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF25 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6619654 RMSD=1.803e-09 Dipole=-0.6527606,0.0731401,0.4275608 Quadrupole=-0.9257622,13.3000511,-12.3742889,-12.9490427,5.3891344,4.2473223 PG=C01 [X(H19O9)] 0 0.3322520704 -2.73146972 -0.5802932389 0 0.5740732919 -2.695097781 0.3817557024 0 0.2110967868 -3.6600934252 -0.8095950839 0 2.0217255088 0.2026989682 -0.9422637456 0 1.7178722673 -1.8642926349 -1.3474873197 0 -1.8493390294 0.0999510707 0.7671652352 0 -1.7400388324 -0.9195619209 -0.8617278384 0 -2.5359645982 -1.3096777657 -1.2405908927 0 1.653883151 1.0582134593 -0.5175557647 0 1.4765106967 0.9062217484 0.4582564256 0 -1.0716322024 -1.640441375 -0.8128300996 0 0.7474772502 1.2964481522 -0.9914054624 0 2.3111601312 -1.1265529153 -1.6012733119 0 3.174182513 -1.4759162436 -1.8434243622 0 1.084225848 -2.2306621286 1.904378947 0 1.0734913434 -2.7197081874 2.7325106894 0 -1.6502571937 0.7711515754 1.4447119714 0 -1.9889651678 1.610015292 1.0944113355 0 0.9047661073 0.5740916752 1.9581572536 0 1.2237959987 1.0920706999 2.7064377003 0 -0.086660382 0.7094067584 1.8845197219 0 -2.2867918315 3.1805744806 -0.1194360374 0 -3.1871467023 3.3335003199 -0.4335053595 0 -1.9736461301 4.0417597761 0.1851097592 0 -0.5435079006 1.4756746477 -1.6257886594 0 -1.0496809519 0.6414252893 -1.5462836906 0 -1.1109771335 2.1781992185 -1.2623578853 0 1.0845004284 -1.2787092858 2.1149447877 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:.3323,-2.7315,-.5803;.5741,-2.6951,.3818;.2111,-3.6601,-.8096;2.0217,.2027,-.9423;1.7179,-1.8643,-1.3475;-1.8493,.1,.7672;-1.74,-.9196,-.8617;-2.536,-1.3097,-1.2406;1.6539,1.0582,-.5176;1.4765,.9062,.4583;-1.0716,-1.6404,-.8128;.7475,1.2964,-.9914;2.3112,-1.1266,-1.6013;3.1742,-1.4759,-1.8434;1.0842,-2.2307,1.9044;1.0735,-2.7197,2.7325;-1.6503,.7712,1.4447;-1.989,1.61,1.0944;.9048,.5741,1.9582;1.2238,1.0921,2.7064;-.0867,.7094,1.8845;-2.2868,3.1806,-.1194;-3.1871,3.3335,-.4335;-1.9736,4.0418,.1851;-.5435,1.4757,-1.6258;-1.0497,.6414,-1.5463;-1.111,2.1782,-1.2624;1.0845,-1.2787,2.1149; 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/ CONF25 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 45 618.6466560624 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) -0.0256688910 0.000000 0.992642 0.000000 0.964158 1.575527 0.000000 3.405098 3.499421 4.268154 0.000000 1.805693 2.233561 2.405120 2.128142 0.000000 3.819938 3.719377 4.568315 4.232948 4.588573 0.000000 2.767057 3.170788 3.364545 3.926427 3.617406 1.924746 0.000000 3.268662 3.771436 3.640956 4.811322 4.291171 2.547468 0.963963 0.000000 4.014018 4.007754 4.942605 1.023518 3.038737 3.852446 3.943191 4.866674 0.000000 3.952305 3.713455 4.905095 1.659416 3.315828 3.436099 3.927090 4.888379 1.003380 0.000000 1.793128 2.290782 2.392572 3.603163 2.849088 2.475920 0.984289 1.560978 3.846864 3.820234 0.000000 4.070080 4.224699 4.988794 1.680003 3.325469 3.356729 3.333955 4.199402 1.050172 1.668918 3.459244 0.000000 2.744856 3.067606 3.384649 1.511614 0.980131 4.942020 4.123346 4.863974 2.525799 3.011723 3.511269 2.947537 0.000000 3.353876 3.632960 3.823521 2.226656 1.586704 5.876590 5.042106 5.744286 3.238989 3.722151 4.372200 3.781645 0.962029 0.000000 2.643836 1.671627 3.189245 3.860509 3.333222 3.915459 4.164949 4.883116 4.123952 3.476377 3.518424 4.575967 3.874793 4.357016 0.000000 3.394738 2.403346 3.764912 4.789946 4.218216 4.511762 4.906631 5.549945 5.017218 4.299073 4.282034 5.486652 4.780340 5.186435 0.961813 0.000000 4.505479 4.253517 5.308717 4.416361 5.107469 0.974276 2.861160 3.510724 3.853601 3.281466 3.353667 3.458285 5.345291 6.255907 4.086512 4.611218 0.000000 5.200113 5.060735 6.019930 4.713197 5.636872 1.551412 3.207367 3.778366 4.021600 3.592985 3.878729 3.455007 5.765986 6.694173 4.985113 5.550542 0.970116 0.000000 4.206928 3.644448 5.105874 3.130171 4.187379 3.037823 4.144604 5.061542 2.631483 1.639178 4.060625 3.040799 4.188040 4.879017 2.811004 3.387803 2.613542 3.192628 0.000000 5.120245 4.490983 5.997592 3.839361 5.041677 3.766860 5.055966 5.956780 3.252730 2.269961 5.012071 3.733992 4.965987 5.576720 3.421013 3.814830 3.155174 3.631629 0.964368 0.000000 4.253284 3.779619 5.141930 3.562688 4.508452 2.174156 3.595702 4.454448 2.986825 2.125198 3.710479 3.051450 4.612054 5.413529 3.164708 3.718047 1.625447 2.248139 1.003324 1.593511 0.000000 6.482596 6.554332 7.315087 5.301708 6.557143 3.235377 4.202506 4.634807 4.493533 4.434958 5.019921 3.676554 6.472121 7.380873 6.688877 7.364675 2.942287 2.007183 4.614779 4.967055 3.868215 0.000000 7.013671 7.152302 7.784591 6.098615 7.204972 3.699619 4.512874 4.757576 5.349726 5.332600 5.418430 4.465658 7.175454 8.098449 7.393932 8.050964 3.529215 2.596261 5.484354 5.860006 4.676764 0.965746 0.000000 7.195808 7.205192 8.067285 5.654410 7.131453 3.986489 5.075939 5.566571 4.749132 4.670095 5.839257 4.040475 6.947099 7.814080 7.186776 7.841667 3.519667 2.596237 4.842900 5.028061 4.189664 0.965634 1.535220 0.000000 4.422678 4.761782 5.254685 2.944163 4.043102 3.053529 2.784355 3.446222 2.496193 2.957701 3.263433 1.449554 3.862812 4.751892 5.371083 6.261845 3.339045 3.083323 3.969259 4.694539 3.621897 2.866151 3.444108 3.451006 0.000000 3.770848 4.181662 4.542613 3.160832 3.738649 2.506929 1.838992 2.471698 2.922542 3.235729 2.396946 1.991663 3.797897 4.734179 4.970867 5.840647 3.053453 2.965416 4.013166 4.843286 3.564049 3.164430 3.613074 3.926030 0.979032 0.000000 5.162652 5.412165 6.003210 3.717376 4.934711 2.997208 3.186275 3.767804 3.074663 3.357608 3.845210 2.074790 4.769410 5.661518 5.855356 6.687329 3.098198 2.578383 4.124088 4.730981 3.620693 1.921865 2.516386 2.512413 0.973470 1.563984 0.000000 3.152887 2.295787 3.871273 3.524129 3.568263 3.510645 4.119173 4.936430 3.565875 2.769876 3.653987 4.049004 3.916392 4.480441 0.974963 1.567797 3.482821 4.339632 1.868089 2.447420 2.318905 6.020239 6.783365 6.433033 4.922411 4.652552 5.308155 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:2.4062,-.3359,1.4212;2.5408,.548,.9899;3.0858,-.4296,2.0988;.9915,-1.3583,-1.5025;2.4868,-1.4577,.0086;-1.1316,1.0907,1.2201;-.2787,-.4009,2.0874;-.4329,-.5664,3.0244;.0922,-.9684,-1.7971;.1368,.034,-1.7934;.6973,-.4052,1.9599;-.6398,-1.2754,-1.1095;2.2249,-1.9069,-.8223;3.0046,-2.2755,-1.2487;2.4966,1.8753,-.0253;2.9086,2.7388,.0729;-1.5454,1.6343,.5255;-2.4333,1.266,.3944;.1118,1.6457,-1.4955;-.106,2.2515,-2.2135;-.5761,1.7568,-.7735;-3.9139,-.0338,.011;-4.5691,-.1769,.706;-4.4252,.1024,-.7967;-1.5511,-1.6551,-.0481;-1.1645,-1.382,.8088;-2.4434,-1.2676,-.084;1.7275,1.9723,-.6165; 0.9315270 0.5397285 0.5067063 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= 2.29D-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 -688.661965370888 -688.661965371 1 6.864519638141e+02 -2.852811377736e+03 8.590764613796e+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. PT2104.400S Tue Aug 1 12:56:11 2023 -19.31133 -19.29886 -19.28152 -19.27591 -19.27579 -19.27120 -19.26792 -19.25914 -19.25529 -1.21853 -1.18695 -1.17247 -1.17035 -1.16523 -1.15509 -1.15266 -1.14351 -1.14077 -0.72342 -0.71434 -0.70324 -0.69907 -0.69418 -0.68746 -0.68538 -0.68132 -0.67405 -0.66738 -0.59185 -0.58578 -0.57110 -0.55812 -0.54485 -0.53321 -0.52544 -0.52300 -0.51003 -0.48950 -0.48276 -0.47848 -0.47185 -0.46994 -0.46560 -0.45343 -0.45079 -0.13732 -0.11770 -0.09745 -0.08446 -0.07589 -0.05779 -0.04466 -0.03878 -0.03184 -0.01698 -0.01300 -0.00860 -0.00305 0.00521 0.01158 0.01802 0.02311 0.02689 0.03357 0.04230 0.05054 0.06279 0.06940 0.07142 0.07981 0.08191 0.08688 0.09040 0.09540 0.10314 0.10775 0.11197 0.12077 0.13119 0.13409 0.13603 0.13878 0.14491 0.14930 0.15626 0.16004 0.16538 0.17452 0.18323 0.18944 0.21162 0.22510 0.23307 0.24641 0.26173 0.27221 0.29543 0.32520 0.33353 0.34909 0.36305 0.36470 0.38250 0.39013 0.39923 0.40877 0.41782 0.42752 0.43926 0.45239 0.46112 0.47312 0.47557 0.48278 0.48990 0.50264 0.51341 0.52598 0.54586 0.76852 0.78585 0.80714 0.80834 0.81805 0.82759 0.85064 0.86479 0.87638 0.88579 0.88707 0.89733 0.90051 0.90203 0.91757 0.91936 0.92356 0.92658 0.93337 0.94089 0.94508 0.95545 0.96908 0.96971 0.98932 0.99081 1.00358 1.02284 1.08868 1.10349 1.10649 1.11454 1.12489 1.14116 1.15635 1.16225 1.17042 1.19106 1.20266 1.22800 1.23859 1.25113 1.26022 1.27214 1.29790 1.30987 1.31737 1.32344 1.34334 1.36052 1.39447 1.41160 1.41864 1.42420 1.43396 1.45413 1.46877 1.47321 1.48987 1.49370 1.51730 1.52101 1.54673 1.55536 1.56837 1.58654 1.61126 1.61940 1.65330 1.68045 1.72005 1.73952 1.77890 1.81444 1.88078 1.88256 1.89970 1.90423 1.91327 1.93864 1.99898 2.02341 2.06633 2.08389 2.10691 2.13614 2.15745 2.18215 2.20484 2.21106 2.22288 2.24682 2.25786 2.31142 2.34099 2.34501 2.38932 2.40149 2.43938 2.44006 2.45366 2.50029 2.52468 2.55596 2.57726 2.58637 2.61690 2.64508 2.66488 2.68163 2.69709 2.71307 2.93122 2.93442 2.94982 2.95896 2.96379 2.96897 2.98367 2.99509 3.00089 3.00939 3.01579 3.02377 3.03816 3.05132 3.05710 3.09228 3.14195 3.14775 3.15889 3.16100 3.16540 3.17669 3.18794 3.20226 3.20644 3.21747 3.48053 3.52661 3.54977 3.56218 3.58301 3.58396 3.60460 3.61101 3.62733 3.69119 3.71823 3.72371 3.76206 3.76514 3.76712 3.78000 3.78836 3.79543 3.80290 4.81431 4.82095 4.82873 4.84763 4.85995 4.88514 4.89185 4.91629 4.97113 5.18958 5.21225 5.24300 5.25823 5.27151 5.30257 5.34341 5.35751 5.44660 5.51739 5.52276 5.52300 5.53617 5.54284 5.55455 5.59569 5.61036 5.68073 49.70143 49.72555 49.75033 49.75876 49.77132 49.78045 49.79155 49.79856 49.81699 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 -0.712791 0.421006 0.324286 0.483358 0.369301 0.330453 -0.706854 0.317364 -0.597307 0.428149 0.376242 0.468610 -0.667077 0.332595 -0.684034 0.327011 -0.611979 0.345437 -0.759970 0.327154 0.434843 -0.624496 0.306882 0.302999 -0.623603 0.345251 0.371344 0.375828 1.00000 -1.0884 1.3682 0.9549 1.9921 -1.8579 -50.1653 -37.1100 -0.7669 3.4321 -7.1408 27.8532 -20.4543 -7.3989 -0.7669 3.4321 -7.1408 -97.0015 34.6635 31.9490 45.1866 -11.5971 13.7110 5.2030 0.8526 -22.0326 14.9816 -487.9719 -640.4721 -411.9887 -28.8668 52.0933 45.3314 -32.5599 16.9070 -66.3524 -272.9789 -233.9333 -170.9873 16.5352 -13.0358 -23.0606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF25 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6619654 RMSD=1.803e-09 Dipole=-0.6527606,0.0731401,0.4275608 Quadrupole=-0.9257622,13.3000511,-12.3742889,-12.9490427,5.3891344,4.2473223 PG=C01 [X(H19O9)] 0 0.3322520704 -2.73146972 -0.5802932389 0 0.5740732919 -2.695097781 0.3817557024 0 0.2110967868 -3.6600934252 -0.8095950839 0 2.0217255088 0.2026989682 -0.9422637456 0 1.7178722673 -1.8642926349 -1.3474873197 0 -1.8493390294 0.0999510707 0.7671652352 0 -1.7400388324 -0.9195619209 -0.8617278384 0 -2.5359645982 -1.3096777657 -1.2405908927 0 1.653883151 1.0582134593 -0.5175557647 0 1.4765106967 0.9062217484 0.4582564256 0 -1.0716322024 -1.640441375 -0.8128300996 0 0.7474772502 1.2964481522 -0.9914054624 0 2.3111601312 -1.1265529153 -1.6012733119 0 3.174182513 -1.4759162436 -1.8434243622 0 1.084225848 -2.2306621286 1.904378947 0 1.0734913434 -2.7197081874 2.7325106894 0 -1.6502571937 0.7711515754 1.4447119714 0 -1.9889651678 1.610015292 1.0944113355 0 0.9047661073 0.5740916752 1.9581572536 0 1.2237959987 1.0920706999 2.7064377003 0 -0.086660382 0.7094067584 1.8845197219 0 -2.2867918315 3.1805744806 -0.1194360374 0 -3.1871467023 3.3335003199 -0.4335053595 0 -1.9736461301 4.0417597761 0.1851097592 0 -0.5435079006 1.4756746477 -1.6257886594 0 -1.0496809519 0.6414252893 -1.5462836906 0 -1.1109771335 2.1781992185 -1.2623578853 0 1.0845004284 -1.2787092858 2.1149447877 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:.3323,-2.7315,-.5803;.5741,-2.6951,.3818;.2111,-3.6601,-.8096;2.0217,.2027,-.9423;1.7179,-1.8643,-1.3475;-1.8493,.1,.7672;-1.74,-.9196,-.8617;-2.536,-1.3097,-1.2406;1.6539,1.0582,-.5176;1.4765,.9062,.4583;-1.0716,-1.6404,-.8128;.7475,1.2964,-.9914;2.3112,-1.1266,-1.6013;3.1742,-1.4759,-1.8434;1.0842,-2.2307,1.9044;1.0735,-2.7197,2.7325;-1.6503,.7712,1.4447;-1.989,1.61,1.0944;.9048,.5741,1.9582;1.2238,1.0921,2.7064;-.0867,.7094,1.8845;-2.2868,3.1806,-.1194;-3.1871,3.3335,-.4335;-1.9736,4.0418,.1851;-.5435,1.4757,-1.6258;-1.0497,.6414,-1.5463;-1.111,2.1782,-1.2624;1.0845,-1.2787,2.1149; 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/ CONF25 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 45 618.6466560624 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) -0.0256688910 0.000000 0.992642 0.000000 0.964158 1.575527 0.000000 3.405098 3.499421 4.268154 0.000000 1.805693 2.233561 2.405120 2.128142 0.000000 3.819938 3.719377 4.568315 4.232948 4.588573 0.000000 2.767057 3.170788 3.364545 3.926427 3.617406 1.924746 0.000000 3.268662 3.771436 3.640956 4.811322 4.291171 2.547468 0.963963 0.000000 4.014018 4.007754 4.942605 1.023518 3.038737 3.852446 3.943191 4.866674 0.000000 3.952305 3.713455 4.905095 1.659416 3.315828 3.436099 3.927090 4.888379 1.003380 0.000000 1.793128 2.290782 2.392572 3.603163 2.849088 2.475920 0.984289 1.560978 3.846864 3.820234 0.000000 4.070080 4.224699 4.988794 1.680003 3.325469 3.356729 3.333955 4.199402 1.050172 1.668918 3.459244 0.000000 2.744856 3.067606 3.384649 1.511614 0.980131 4.942020 4.123346 4.863974 2.525799 3.011723 3.511269 2.947537 0.000000 3.353876 3.632960 3.823521 2.226656 1.586704 5.876590 5.042106 5.744286 3.238989 3.722151 4.372200 3.781645 0.962029 0.000000 2.643836 1.671627 3.189245 3.860509 3.333222 3.915459 4.164949 4.883116 4.123952 3.476377 3.518424 4.575967 3.874793 4.357016 0.000000 3.394738 2.403346 3.764912 4.789946 4.218216 4.511762 4.906631 5.549945 5.017218 4.299073 4.282034 5.486652 4.780340 5.186435 0.961813 0.000000 4.505479 4.253517 5.308717 4.416361 5.107469 0.974276 2.861160 3.510724 3.853601 3.281466 3.353667 3.458285 5.345291 6.255907 4.086512 4.611218 0.000000 5.200113 5.060735 6.019930 4.713197 5.636872 1.551412 3.207367 3.778366 4.021600 3.592985 3.878729 3.455007 5.765986 6.694173 4.985113 5.550542 0.970116 0.000000 4.206928 3.644448 5.105874 3.130171 4.187379 3.037823 4.144604 5.061542 2.631483 1.639178 4.060625 3.040799 4.188040 4.879017 2.811004 3.387803 2.613542 3.192628 0.000000 5.120245 4.490983 5.997592 3.839361 5.041677 3.766860 5.055966 5.956780 3.252730 2.269961 5.012071 3.733992 4.965987 5.576720 3.421013 3.814830 3.155174 3.631629 0.964368 0.000000 4.253284 3.779619 5.141930 3.562688 4.508452 2.174156 3.595702 4.454448 2.986825 2.125198 3.710479 3.051450 4.612054 5.413529 3.164708 3.718047 1.625447 2.248139 1.003324 1.593511 0.000000 6.482596 6.554332 7.315087 5.301708 6.557143 3.235377 4.202506 4.634807 4.493533 4.434958 5.019921 3.676554 6.472121 7.380873 6.688877 7.364675 2.942287 2.007183 4.614779 4.967055 3.868215 0.000000 7.013671 7.152302 7.784591 6.098615 7.204972 3.699619 4.512874 4.757576 5.349726 5.332600 5.418430 4.465658 7.175454 8.098449 7.393932 8.050964 3.529215 2.596261 5.484354 5.860006 4.676764 0.965746 0.000000 7.195808 7.205192 8.067285 5.654410 7.131453 3.986489 5.075939 5.566571 4.749132 4.670095 5.839257 4.040475 6.947099 7.814080 7.186776 7.841667 3.519667 2.596237 4.842900 5.028061 4.189664 0.965634 1.535220 0.000000 4.422678 4.761782 5.254685 2.944163 4.043102 3.053529 2.784355 3.446222 2.496193 2.957701 3.263433 1.449554 3.862812 4.751892 5.371083 6.261845 3.339045 3.083323 3.969259 4.694539 3.621897 2.866151 3.444108 3.451006 0.000000 3.770848 4.181662 4.542613 3.160832 3.738649 2.506929 1.838992 2.471698 2.922542 3.235729 2.396946 1.991663 3.797897 4.734179 4.970867 5.840647 3.053453 2.965416 4.013166 4.843286 3.564049 3.164430 3.613074 3.926030 0.979032 0.000000 5.162652 5.412165 6.003210 3.717376 4.934711 2.997208 3.186275 3.767804 3.074663 3.357608 3.845210 2.074790 4.769410 5.661518 5.855356 6.687329 3.098198 2.578383 4.124088 4.730981 3.620693 1.921865 2.516386 2.512413 0.973470 1.563984 0.000000 3.152887 2.295787 3.871273 3.524129 3.568263 3.510645 4.119173 4.936430 3.565875 2.769876 3.653987 4.049004 3.916392 4.480441 0.974963 1.567797 3.482821 4.339632 1.868089 2.447420 2.318905 6.020239 6.783365 6.433033 4.922411 4.652552 5.308155 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:2.4062,-.3359,1.4212;2.5408,.548,.9899;3.0858,-.4296,2.0988;.9915,-1.3583,-1.5025;2.4868,-1.4577,.0086;-1.1316,1.0907,1.2201;-.2787,-.4009,2.0874;-.4329,-.5664,3.0244;.0922,-.9684,-1.7971;.1368,.034,-1.7934;.6973,-.4052,1.9599;-.6398,-1.2754,-1.1095;2.2249,-1.9069,-.8223;3.0046,-2.2755,-1.2487;2.4966,1.8753,-.0253;2.9086,2.7388,.0729;-1.5454,1.6343,.5255;-2.4333,1.266,.3944;.1118,1.6457,-1.4955;-.106,2.2515,-2.2135;-.5761,1.7568,-.7735;-3.9139,-.0338,.011;-4.5691,-.1769,.706;-4.4252,.1024,-.7967;-1.5511,-1.6551,-.0481;-1.1645,-1.382,.8088;-2.4434,-1.2676,-.084;1.7275,1.9723,-.6165; 0.9315270 0.5397285 0.5067063 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= 1.25D-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 -688.669888615478 -688.688473814993 -0.018585199515 -688.688567217221 -0.000093402228 -688.688613084064 -0.000045866843 -688.688623228113 -0.000010144050 -688.688623416926 -0.000000188813 -688.688623471418 -0.000000054492 -688.688623473521 -0.000000002103 -688.688623473548 -0.000000000027 -688.688623474 9 6.863825512853e+02 -2.852859788758e+03 8.591676268274e+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. PT2393.200S Tue Aug 1 13:01:13 2023 -19.31144 -19.29737 -19.28039 -19.27508 -19.27474 -19.27153 -19.26805 -19.25868 -19.25490 -1.21761 -1.18472 -1.17095 -1.16873 -1.16398 -1.15399 -1.15145 -1.14200 -1.13913 -0.72243 -0.71345 -0.70091 -0.69753 -0.69246 -0.68605 -0.68428 -0.67992 -0.67255 -0.66589 -0.59122 -0.58557 -0.57058 -0.55737 -0.54456 -0.53331 -0.52598 -0.52287 -0.51021 -0.48887 -0.48212 -0.47814 -0.47174 -0.47069 -0.46645 -0.45387 -0.45107 -0.13753 -0.11779 -0.09829 -0.08544 -0.07692 -0.05839 -0.04592 -0.03931 -0.03200 -0.01810 -0.01246 -0.00907 -0.00337 0.00339 0.01053 0.01685 0.02219 0.02541 0.03250 0.04096 0.04818 0.06062 0.06634 0.06874 0.07547 0.07937 0.08222 0.08760 0.09273 0.10071 0.10303 0.10725 0.11523 0.12721 0.13169 0.13314 0.13542 0.14129 0.14409 0.15240 0.15664 0.16121 0.16914 0.17871 0.18140 0.20291 0.21618 0.22602 0.23624 0.24958 0.26355 0.28381 0.31181 0.31839 0.33015 0.33182 0.34059 0.34934 0.36025 0.36871 0.37655 0.38175 0.38844 0.40495 0.40632 0.41420 0.42266 0.42625 0.43552 0.44219 0.45164 0.45494 0.46218 0.46763 0.47573 0.49330 0.50083 0.51094 0.51713 0.51916 0.52980 0.55335 0.56291 0.57004 0.58210 0.60829 0.61668 0.62669 0.63872 0.64862 0.66193 0.67344 0.68147 0.68717 0.69307 0.70971 0.71570 0.72149 0.73405 0.73853 0.74431 0.74804 0.75270 0.76253 0.77116 0.78115 0.78403 0.79535 0.80223 0.81623 0.81829 0.82292 0.83176 0.83360 0.84744 0.85044 0.85822 0.86236 0.87215 0.87872 0.88259 0.89039 0.89924 0.90491 0.92130 0.92414 0.93077 0.94060 0.95646 0.95982 0.97652 0.98053 0.98521 0.99233 1.00562 1.01215 1.02035 1.02599 1.03343 1.05296 1.05626 1.05838 1.06783 1.08026 1.08799 1.09402 1.10682 1.10867 1.12218 1.13741 1.14641 1.15041 1.15574 1.15969 1.18081 1.18821 1.20030 1.20428 1.22030 1.24365 1.25994 1.26436 1.27109 1.28737 1.29293 1.31100 1.32994 1.34166 1.35602 1.36614 1.37562 1.38275 1.39532 1.40238 1.41468 1.42342 1.43093 1.44308 1.46569 1.48228 1.50232 1.50923 1.51992 1.53877 1.55658 1.57485 1.57862 1.60183 1.61072 1.62466 1.63341 1.66181 1.69531 1.70956 1.73393 1.74584 1.79533 1.81395 1.81741 1.86690 1.89707 1.92859 1.98820 1.99493 2.03793 2.04363 2.08373 2.08878 2.10802 2.14540 2.16759 2.18252 2.54606 2.57714 2.58891 2.60940 2.61327 2.62727 2.63737 2.64548 2.67098 2.68768 2.70909 2.72360 2.73643 2.74656 2.77469 2.79944 2.85270 2.85802 2.89800 2.93987 2.96780 2.97934 2.98919 3.01864 3.02441 3.03980 3.07868 3.08617 3.10324 3.10897 3.13599 3.14543 3.16319 3.16490 3.17699 3.18559 3.19595 3.20404 3.20970 3.22455 3.24638 3.24711 3.25554 3.26706 3.27769 3.28876 3.29422 3.30012 3.30316 3.31250 3.32579 3.32871 3.33655 3.35186 3.36200 3.37024 3.38572 3.39839 3.40736 3.42295 3.44604 3.46501 3.47216 3.52142 3.54738 3.63872 3.65314 3.67812 3.70505 3.72822 3.74815 3.75832 3.81769 3.83131 3.85617 3.86563 3.86744 3.87875 3.89457 3.91199 3.94947 3.96370 3.97874 3.99583 3.99874 4.01061 4.01672 4.02655 4.06235 4.07020 4.07335 4.11972 4.14006 4.16869 4.20606 4.21140 4.23041 4.23093 4.25382 4.26225 4.28796 4.31716 4.41046 4.47800 4.49197 4.50559 4.50926 4.52140 4.52754 4.55057 4.60014 4.64608 4.65850 4.68467 4.70243 4.71897 4.73116 4.74038 4.76090 4.77034 4.79515 4.90505 4.91860 4.92896 4.96388 4.97781 5.00028 5.01086 5.02229 5.02899 5.03753 5.05656 5.06092 5.07023 5.08205 5.09456 5.09661 5.10383 5.10612 5.11450 5.13455 5.13977 5.14646 5.15243 5.17105 5.18054 5.20140 5.21872 5.22471 5.23679 5.24563 5.26457 5.27647 5.28379 5.30493 5.32259 5.32581 5.32975 5.33387 5.34177 5.35218 5.35793 5.38407 5.39514 5.41403 5.41949 5.42249 5.42557 5.42899 5.44477 5.44962 5.45440 5.47142 5.47434 5.48892 5.50309 5.52837 5.55805 5.57302 5.59132 5.60143 5.60417 5.62298 5.65540 5.65735 5.67807 5.68451 5.69142 5.70214 5.72609 5.75698 5.76993 6.55445 6.62459 6.76541 6.79281 6.80047 6.82969 6.84055 6.85006 6.86113 6.86581 6.88315 6.88625 6.90395 6.91375 6.92963 6.95228 6.97300 6.97743 7.00187 14.20501 14.21574 14.21793 14.23064 14.23882 14.24603 14.24750 14.25180 14.25876 14.26413 14.26854 14.27204 14.27776 14.28568 14.29234 14.29942 14.30993 14.31588 14.31962 14.32810 14.34094 14.34544 14.34965 14.36022 14.36715 14.38858 14.39822 14.50141 14.53010 14.53847 14.54087 14.54799 14.55978 14.56779 14.57033 14.69972 14.75067 14.86796 14.89553 14.91000 14.91711 14.91735 14.93091 14.95544 14.95908 49.81218 49.85134 49.86052 49.87493 49.89601 49.91008 49.92947 49.93214 49.95039 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 -0.715152 0.458625 0.278827 0.525633 0.379746 0.322463 -0.668729 0.272013 -0.732800 0.484196 0.408136 0.582779 -0.613914 0.258202 -0.622040 0.256130 -0.631445 0.329279 -0.793441 0.287241 0.510502 -0.527742 0.265493 0.263223 -0.648655 0.346185 0.350592 0.374656 1.00000 -1.0623 1.1978 0.8267 1.8018 -2.5805 -49.4299 -36.9239 -0.8209 3.3338 -6.7779 27.0643 -19.7851 -7.2792 -0.8209 3.3338 -6.7779 -94.4197 32.7973 30.4304 43.8736 -11.2843 13.4468 5.0150 0.3767 -22.0401 14.6029 -506.5072 -634.9425 -410.2167 -27.1594 50.9551 42.9724 -29.9024 16.5499 -64.6894 -272.5494 -234.2734 -170.1149 16.4425 -13.0163 -22.9744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF25 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6886235 RMSD=6.715e-09 Dipole=-0.5936017,0.101172,0.3740737 Quadrupole=-0.8869549,12.9067962,-12.0198414,-12.5922095,5.0937255,4.0923722 PG=C01 [X(H19O9)] 0 0.3322520704 -2.73146972 -0.5802932389 0 0.5740732919 -2.695097781 0.3817557024 0 0.2110967868 -3.6600934252 -0.8095950839 0 2.0217255088 0.2026989682 -0.9422637456 0 1.7178722673 -1.8642926349 -1.3474873197 0 -1.8493390294 0.0999510707 0.7671652352 0 -1.7400388324 -0.9195619209 -0.8617278384 0 -2.5359645982 -1.3096777657 -1.2405908927 0 1.653883151 1.0582134593 -0.5175557647 0 1.4765106967 0.9062217484 0.4582564256 0 -1.0716322024 -1.640441375 -0.8128300996 0 0.7474772502 1.2964481522 -0.9914054624 0 2.3111601312 -1.1265529153 -1.6012733119 0 3.174182513 -1.4759162436 -1.8434243622 0 1.084225848 -2.2306621286 1.904378947 0 1.0734913434 -2.7197081874 2.7325106894 0 -1.6502571937 0.7711515754 1.4447119714 0 -1.9889651678 1.610015292 1.0944113355 0 0.9047661073 0.5740916752 1.9581572536 0 1.2237959987 1.0920706999 2.7064377003 0 -0.086660382 0.7094067584 1.8845197219 0 -2.2867918315 3.1805744806 -0.1194360374 0 -3.1871467023 3.3335003199 -0.4335053595 0 -1.9736461301 4.0417597761 0.1851097592 0 -0.5435079006 1.4756746477 -1.6257886594 0 -1.0496809519 0.6414252893 -1.5462836906 0 -1.1109771335 2.1781992185 -1.2623578853 0 1.0845004284 -1.2787092858 2.1149447877