Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF10 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:-.6805,-1.4634,-1.8989;-.6849,-2.0755,-2.6395;-.5094,-1.9859,-1.0894;.7659,1.1719,-.3905;3.3276,-1.8594,.7782;-3.6565,-.0539,-1.4415;2.246,.5447,2.551;2.2975,.5326,3.5092;.1636,1.729,.2585;-.4026,1.0539,.7984;2.2065,1.4673,2.2873;-.4984,2.2605,-.3174;2.4825,-1.4027,.7565;2.4931,-.7303,1.476;1.506,.2803,-1.2635;.8695,-.2789,-1.7403;-2.7805,.2076,-1.148;-2.1437,-.3984,-1.573;-1.3223,.0144,1.3698;-.9306,-.8739,1.3049;-2.0942,.0017,.7838;-.0189,-2.3966,.5917;-.18,-3.2515,.9993;.9348,-2.1905,.71;-1.5943,2.7068,-1.2586;-2.1112,3.4967,-1.0833;-2.208,1.9539,-1.354;2.0497,-.3241,-.7271; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228761/Gau-8019.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228761/" 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/ CONF10 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 3 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 20 22 22 25 25 2 3 16 18 22 9 15 13 17 8 11 14 10 12 19 25 14 24 28 16 28 18 27 20 21 22 23 24 26 27 0.9608 0.9785 1.9572 1.8389 1.7987 1.0461 1.4509 0.9608 0.9601 0.9596 0.9603 1.6859 1.0334 1.0259 1.501 1.512 0.9849 1.7373 1.8846 0.9722 0.974 0.9764 1.8493 0.973 0.9693 1.9127 0.9607 0.9828 0.9601 0.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 2 2 2 3 3 16 1 8 8 11 4 4 10 5 5 5 14 14 24 4 4 16 1 6 6 18 1 10 10 20 19 3 3 3 20 20 23 13 12 12 26 17 13 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 22 22 22 24 25 25 25 27 28 3 16 18 16 18 18 22 11 14 14 10 12 12 14 24 28 24 28 28 16 28 28 15 18 27 27 17 20 21 21 22 20 23 24 23 24 24 22 26 27 27 25 15 107.3619 116.8472 120.1282 96.7556 107.5606 105.3804 160.5207 106.7651 128.2632 123.8834 106.9533 107.407 106.151 107.3658 124.6574 119.4586 109.8021 100.7658 91.9425 108.338 109.5554 106.1844 155.0024 107.0389 120.3702 109.6097 162.8584 111.115 105.4823 105.561 160.6509 92.1068 123.6429 109.2273 118.0459 104.5236 107.3476 164.3064 121.2951 106.7916 108.2995 155.818 156.4748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 7 9 9 9 7 4 10 12 14 4 10 12 14 15 19 25 13 15 19 25 13 6 1 1 4 6 1 1 4 -1 -1 -1 -1 -2 -2 -2 -2 175.3646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1506 166.5703 169.4069 184.0939 184.91 175.8795 183.9595 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 2 16 18 2 3 18 2 3 16 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 14 28 5 14 24 4 28 4 16 6 27 6 18 10 21 19 19 19 3 20 23 12 26 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 20 20 20 22 22 22 25 25 3 3 3 16 16 16 18 18 18 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 24 24 24 28 28 28 16 16 28 28 18 18 27 27 20 20 22 22 22 24 24 24 27 27 22 22 22 15 15 15 17 17 17 20 23 24 5 24 28 5 24 28 16 28 16 28 20 21 20 21 26 27 26 27 22 22 22 15 15 15 1 1 13 13 1 1 25 25 22 22 3 23 24 13 13 13 17 17 157.9148 37.0167 -71.5025 -153.7413 -40.3659 69.9804 166.8122 43.751 -58.6656 45.2704 171.4017 -60.9065 -59.5554 81.2498 174.7631 111.4553 -107.7395 -14.2263 54.3231 -59.7384 -57.88 -171.9415 20.6092 -91.4253 132.6097 20.5752 -156.6882 80.5713 92.7643 -29.9762 -160.0234 70.5875 -31.5853 -178.7395 -61.5891 48.9893 -48.0006 69.6045 34.0324 -82.7595 -146.148 81.743 175.6416 -59.6561 -43.9096 69.955 -28.6288 -159.0009 81.8554 53.3048 -44.1978 -170.3384 -9.1058 -141.2713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 627.7044421599 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= 2.15D-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 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00093 0.00268 0.00343 0.00510 0.00604 0.00642 0.00708 0.00842 0.00881 0.01112 0.01196 0.01616 0.02052 0.02165 0.02432 0.02753 0.02934 0.03231 0.03669 0.03993 0.04366 0.04797 0.04904 0.05278 0.05433 0.05605 0.05889 0.06159 0.06294 0.06596 0.06647 0.06810 0.07170 0.07361 0.07630 0.08136 0.08344 0.09117 0.09318 0.09842 0.10252 0.10261 0.10849 0.11826 0.12039 0.12439 0.12819 0.13632 0.14433 0.14858 0.15143 0.15757 0.16071 0.16288 0.17433 0.18950 0.19878 0.21027 0.36198 0.40203 0.41820 0.47337 0.49317 0.50233 0.50309 0.51297 0.51358 0.51537 0.52838 0.53514 0.55251 0.55314 0.55385 0.55462 0.55485 0.55631 0.58752 -1.34358796e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.82254 1.85452 3.61269 3.51731 3.46308 1.98534 2.74759 1.82158 1.82180 1.81978 1.82457 3.27766 1.98091 1.91006 2.77170 2.98967 1.86298 3.37074 3.54025 1.84406 1.84626 1.85092 3.59876 1.84508 1.84368 3.57170 1.82211 1.86030 1.81753 1.84247 1.87107 2.04877 2.08198 1.70119 1.91519 1.80689 2.75786 1.86843 2.23137 2.14554 1.83150 1.86527 1.82885 1.87457 2.16176 2.10709 1.92322 1.75504 1.59430 1.92957 1.91076 1.85519 2.73727 1.86787 2.07917 1.98452 2.77955 1.96345 1.85948 1.85527 2.79291 1.57788 2.15314 1.92449 2.05810 1.85269 1.86886 2.83162 2.32608 1.96124 1.91266 2.65112 2.69300 3.06954 3.01428 2.80839 2.88749 3.24120 3.21121 3.02387 3.23891 2.77715 0.65217 -1.22087 -2.65340 -0.66682 1.29570 2.95300 0.78602 -1.01517 0.78054 2.95218 -1.09407 -0.54815 1.91336 -2.76199 2.31821 -1.50347 0.10437 0.81908 -1.18920 -1.09648 -3.10476 0.52076 -1.47252 2.44916 0.45588 -2.30840 1.34178 2.11430 -0.51870 -2.76418 1.26593 -0.51021 -3.01194 -0.95780 0.97655 -0.87394 1.19825 0.52292 -1.56160 -2.53378 1.41660 2.97339 -1.08213 -0.75641 1.27237 -0.61731 -2.86478 1.32461 0.88302 -0.80282 -3.01580 -0.13882 -2.91303 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00020 -0.00001 0.00001 -0.00008 0.00016 -0.00001 -0.00001 -0.00001 -0.00001 -0.00026 -0.00007 0.00001 0.00013 -0.00005 0.00002 -0.00006 -0.00011 -0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00003 -0.00017 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00011 0.00000 0.00017 -0.00007 -0.00007 0.00001 -0.00001 -0.00009 0.00008 0.00007 0.00004 -0.00001 -0.00008 0.00008 -0.00008 0.00005 0.00007 -0.00011 0.00012 -0.00006 0.00019 0.00000 -0.00007 0.00012 0.00005 -0.00007 -0.00003 0.00003 0.00008 -0.00013 0.00006 -0.00001 0.00007 -0.00000 -0.00001 0.00024 -0.00010 -0.00001 -0.00002 -0.00013 -0.00034 0.00002 -0.00001 0.00004 0.00009 -0.00002 0.00001 0.00004 -0.00005 -0.00017 -0.00021 -0.00017 -0.00036 -0.00032 -0.00016 -0.00040 -0.00050 -0.00052 0.00042 0.00044 0.00047 0.00121 0.00098 0.00107 0.00068 0.00044 0.00054 -0.00027 -0.00021 -0.00037 -0.00031 -0.00006 -0.00004 0.00005 0.00006 -0.00038 0.00002 -0.00050 -0.00010 0.00043 0.00062 0.00055 -0.00021 -0.00014 -0.00020 0.00049 0.00054 0.00003 0.00013 0.00036 0.00036 0.00027 0.00033 0.00070 0.00065 -0.00076 -0.00078 -0.00081 -0.00073 -0.00059 -0.00066 -0.00013 0.00017 -0.00003 -0.00006 -0.00012 -0.00032 0.00015 -0.00004 -0.00010 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00009 0.00004 -0.00002 -0.00036 -0.00002 0.00001 0.00016 -0.00003 -0.00004 0.00000 -0.00035 -0.00001 -0.00007 0.00010 -0.00003 -0.00005 0.00000 0.00003 0.00014 -0.00003 -0.00011 -0.00007 0.00002 0.00006 0.00003 0.00006 -0.00023 0.00003 0.00010 -0.00001 0.00005 0.00003 0.00007 0.00011 -0.00021 0.00000 -0.00004 -0.00000 0.00007 0.00014 0.00003 0.00002 0.00004 -0.00005 -0.00000 0.00001 0.00009 -0.00011 0.00005 0.00003 -0.00016 0.00001 -0.00003 -0.00002 0.00017 0.00008 -0.00008 -0.00005 -0.00019 0.00013 -0.00008 -0.00008 -0.00006 0.00001 -0.00013 -0.00004 -0.00001 0.00009 0.00047 -0.00006 -0.00004 -0.00008 -0.00009 0.00002 0.00004 0.00019 0.00006 0.00010 0.00002 -0.00008 0.00003 -0.00017 -0.00036 -0.00044 -0.00046 -0.00065 -0.00073 0.00021 0.00001 0.00013 -0.00007 -0.00034 -0.00025 -0.00031 -0.00022 -0.00074 0.00025 -0.00087 0.00011 -0.00007 0.00005 0.00009 -0.00026 -0.00015 -0.00037 -0.00005 0.00011 0.00038 0.00027 -0.00011 -0.00014 0.00048 0.00049 0.00034 0.00039 -0.00018 0.00002 -0.00017 -0.00007 -0.00009 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0.00063 -0.00047 -0.00029 -0.00058 0.00043 0.00065 0.00041 0.00040 0.00025 0.00021 0.00075 0.00082 0.00104 0.00104 -0.00094 -0.00076 -0.00098 -0.00080 -0.00068 -0.00080 -0.00075 0.00024 1.82250 1.85445 3.61238 3.51698 3.46324 1.98522 2.74765 1.82156 1.82177 1.81975 1.82453 3.27741 1.98075 1.91011 2.77181 2.98926 1.86297 3.37069 3.54030 1.84403 1.84623 1.85091 3.59845 1.84507 1.84359 3.57163 1.82208 1.86026 1.81753 1.84250 1.87123 2.04877 2.08176 1.70112 1.91538 1.80688 2.75782 1.86850 2.23113 2.14548 1.83168 1.86533 1.82895 1.87459 2.16175 2.10728 1.92294 1.75509 1.59433 1.92946 1.91095 1.85526 2.73749 1.86789 2.07914 1.98459 2.77959 1.96339 1.85954 1.85520 2.79304 1.57778 2.15303 1.92448 2.05814 1.85267 1.86902 2.83194 2.32590 1.96117 1.91245 2.65112 2.69257 3.06948 3.01420 2.80844 2.88744 3.24114 3.21122 3.02400 3.23933 2.77693 0.65192 -1.22112 -2.65385 -0.66713 1.29557 2.95279 0.78558 -1.01559 0.78097 2.95253 -1.09356 -0.54711 1.91397 -2.76135 2.31843 -1.50368 0.10418 0.81902 -1.18940 -1.09672 -3.10514 0.52036 -1.47282 2.44890 0.45572 -2.30952 1.34204 2.11294 -0.51869 -2.76381 1.26659 -0.50958 -3.01240 -0.95809 0.97597 -0.87351 1.19890 0.52333 -1.56120 -2.53353 1.41681 2.97414 -1.08131 -0.75537 1.27341 -0.61824 -2.86554 1.32363 0.88223 -0.80349 -3.01660 -0.13957 -2.91280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.001015 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.717850e-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 3 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 20 22 22 25 25 2 3 16 18 22 9 15 13 17 8 11 14 10 12 19 25 14 24 28 16 28 18 27 20 21 22 23 24 26 27 0.9644 0.9814 1.9118 1.8613 1.8326 1.0506 1.454 0.9639 0.9641 0.963 0.9655 1.7345 1.0483 1.0108 1.4667 1.5821 0.9858 1.7837 1.8734 0.9758 0.977 0.9795 1.9044 0.9764 0.9756 1.8901 0.9642 0.9844 0.9618 0.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 2 2 2 3 3 16 1 8 8 11 4 4 10 5 5 5 14 14 24 4 4 16 1 6 6 18 1 10 10 20 19 3 3 3 20 20 23 13 12 12 26 17 13 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 22 22 22 24 25 25 25 27 28 3 16 18 16 18 18 22 11 14 14 10 12 12 14 24 28 24 28 28 16 28 28 15 18 27 27 17 20 21 21 22 20 23 24 23 24 24 22 26 27 27 25 15 107.2045 117.3861 119.2886 97.4707 109.7323 103.5272 158.014 107.0533 127.8483 122.9304 104.937 106.8723 104.7855 107.4048 123.8598 120.7275 110.1926 100.5565 91.3468 110.5563 109.4785 106.2944 156.834 107.0213 119.1277 113.7044 159.2562 112.4976 106.5401 106.2993 160.0217 90.4061 123.3656 110.2649 117.9206 106.1515 107.0778 162.2398 133.2748 112.3706 109.5875 151.8979 154.2975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 9 9 9 7 9 9 9 4 10 12 14 4 10 12 15 19 25 13 15 19 25 6 1 1 4 6 1 1 -1 -1 -1 -1 -2 -2 -2 175.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7053 160.9088 165.4408 185.7072 183.9889 173.255 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 16 18 2 3 18 2 3 16 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 14 28 5 14 24 4 28 4 16 6 27 6 18 10 21 19 19 19 3 20 23 12 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 20 20 20 22 22 22 25 3 3 3 16 16 16 18 18 18 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 24 24 24 28 28 28 16 16 28 28 18 18 27 27 20 20 22 22 22 24 24 24 27 22 22 22 15 15 15 17 17 17 20 23 24 5 24 28 5 24 28 16 28 16 28 20 21 20 21 26 27 26 27 22 22 22 15 15 15 1 1 13 13 1 1 25 25 22 22 3 23 24 13 13 13 17 159.1192 37.3663 -69.9508 -152.0284 -38.2061 74.2379 169.1944 45.0358 -58.165 44.7215 169.1472 -62.6854 -31.4066 109.6274 -158.2504 132.8237 -86.1422 5.9799 46.9297 -68.1363 -62.8235 -177.8894 29.8372 -84.3694 140.3265 26.1199 -132.2616 76.8781 121.1407 -29.7196 -158.3758 72.5322 -29.233 -172.5712 -54.8779 55.9522 -50.0732 68.6548 29.9609 -89.4732 -145.1748 81.1654 170.3628 -62.0015 -43.3391 72.9017 -35.3691 -164.1396 75.8943 50.5935 -45.9981 -172.7927 -7.9538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269678131 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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3.70519 3.74199 3.75002 3.75923 3.76395 3.77405 3.78233 3.78576 3.79535 3.80952 4.81637 4.81914 4.83974 4.85823 4.86773 4.87599 4.88363 4.90155 5.04597 5.19310 5.20703 5.23015 5.27327 5.30721 5.31372 5.33288 5.35418 5.48940 5.50731 5.51430 5.52044 5.52898 5.53808 5.55157 5.56310 5.62770 5.67579 49.72061 49.73315 49.75536 49.76329 49.76763 49.77191 49.78358 49.80339 49.82935 1-A. 1.1384 2.3089 -1.6507 3.0581 -10.0830 -26.7625 -57.2328 -2.0469 0.9022 3.1214 21.2764 4.5969 -25.8734 -2.0469 0.9022 3.1214 6.8168 13.0702 -8.6992 -0.0334 -16.5292 -25.0469 13.3157 20.0378 -8.0688 6.3610 -792.2303 -538.3926 -494.2028 7.4511 58.6191 -16.3985 27.5873 -10.9330 6.8100 -152.3921 -259.3612 -160.7680 41.8734 -54.5659 -22.3458 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:-.6794,-1.4954,-1.9103;-.6806,-2.0824,-2.6756;-.5108,-2.0507,-1.1189;.7889,1.1313,-.3063;3.3635,-1.8531,.7957;-3.6482,-.0055,-1.3983;2.1329,.6545,2.4587;2.4596,.8482,3.3436;.2401,1.6752,.4055;-.3944,.9711,.8532;1.762,1.4742,2.1081;-.3773,2.2898,-.1071;2.5109,-1.4049,.7585;2.5112,-.7121,1.4599;1.4613,.2358,-1.2337;.8118,-.3161,-1.7089;-2.7485,.2245,-1.1394;-2.1491,-.3951,-1.6044;-1.3451,-.0598,1.283;-.965,-.9583,1.2434;-2.08,-.0448,.6415;-.0115,-2.4568,.597;-.1799,-3.3116,1.01;.9422,-2.2535,.7318;-1.5555,2.7587,-1.0531;-1.9719,3.6105,-1.2148;-2.1929,2.0436,-1.2343;2.0324,-.3806,-.7353; 0.000000 0.964447 0.000000 0.981370 1.566253 0.000000 3.409993 4.254427 3.531859 0.000000 4.878010 5.334460 4.326000 4.092611 0.000000 3.360929 3.840788 3.755553 4.708747 7.575656 0.000000 5.623091 6.462721 5.206340 3.111054 3.250898 6.980871 0.000000 6.553569 7.394549 6.094278 4.024083 3.821756 7.779433 0.962984 0.000000 4.032550 4.945737 4.095097 1.050597 4.728296 4.604068 2.973160 3.773910 0.000000 3.715050 4.675199 3.610192 1.664425 4.701219 4.075483 3.010856 3.789867 1.048250 0.000000 5.561201 6.441999 5.291872 2.625664 3.918961 6.614753 0.965521 1.550776 2.292481 2.545285 0.000000 4.203623 5.079831 4.458795 1.655838 5.654367 4.199308 3.944356 4.693973 1.010759 1.631333 3.185748 0.000000 4.160380 4.736828 3.615554 3.245165 0.963937 6.674169 2.697154 3.429500 3.842910 3.754361 3.266694 4.768773 0.000000 4.706551 5.400664 4.192140 3.079588 1.571486 6.826879 1.734461 2.446497 3.459588 3.412317 2.400279 4.450838 0.985844 0.000000 2.835015 3.469926 3.021617 1.453960 3.478618 5.117792 3.776279 4.724791 2.500045 2.887805 3.576604 2.977963 2.786162 3.042497 0.000000 1.911754 2.506230 2.259593 2.015596 3.891823 4.481538 4.478377 5.440432 2.960221 3.110604 4.321769 3.281809 3.187523 3.617453 0.975832 0.000000 2.798832 3.457975 3.191243 3.745557 6.739203 0.964057 6.079371 6.900043 3.663753 3.173198 5.696748 3.309613 5.823914 5.941170 4.210800 3.645795 0.000000 1.861278 2.480096 2.379256 3.556191 6.186662 1.562555 5.995482 6.875238 3.746238 3.314352 5.707378 3.548185 5.321541 5.586481 3.683753 2.963744 0.979465 0.000000 3.563910 4.494755 3.229342 2.915213 5.061982 3.535081 3.740133 4.421095 2.508621 1.466719 3.562037 2.896478 4.117378 3.914998 3.781141 3.697165 2.814007 3.016013 0.000000 3.211815 4.086878 2.641928 3.137541 4.442625 3.884020 3.698032 4.404850 3.014952 2.049517 3.755254 3.566413 3.537890 3.491618 3.667292 3.505012 3.202719 3.135174 0.976376 0.000000 3.252354 4.136811 3.095952 3.242220 5.738023 2.573256 4.641054 5.357861 2.897766 1.979365 4.383998 2.984932 4.789548 4.711015 4.016942 3.736332 1.921238 2.274166 0.975634 1.562007 0.000000 2.767083 3.361171 1.832583 3.785575 3.434289 4.818218 4.212449 4.957134 4.144068 3.458689 4.569644 4.812391 2.737752 3.186284 3.573621 3.252234 4.206559 3.696770 2.827429 1.890061 3.177751 0.000000 3.475114 3.917325 2.496342 4.733971 3.837796 5.362765 4.814369 5.451299 5.040862 4.290943 5.280254 5.715094 3.307508 3.768516 4.506928 4.165177 4.870477 4.383985 3.464991 2.491737 3.797105 0.964221 0.000000 3.191353 3.777923 2.361604 3.543635 2.454954 5.537342 3.585578 4.329466 4.004214 3.492711 4.057321 4.804736 1.783721 2.316790 3.213902 3.118789 4.823129 4.297389 3.216745 2.361484 3.744309 0.984431 1.567269 0.000000 4.427189 5.180161 4.921977 2.949966 6.991640 3.484178 5.510332 6.253142 2.554532 2.859597 4.759095 1.582063 6.095298 5.907567 3.936782 3.935556 2.802319 3.256177 3.666858 4.408939 3.317611 5.683995 6.557240 5.877569 0.000000 5.312657 6.017452 5.847433 3.820188 7.896788 3.989824 6.251490 6.931644 3.356150 3.705556 5.435791 2.348215 7.010216 6.777672 4.814058 4.838507 3.474696 4.028326 4.483655 5.284917 4.101056 6.628503 7.488405 6.831299 0.961796 0.000000 3.907939 4.624674 4.427807 3.253382 7.083657 2.518606 5.854890 6.635662 2.957073 2.956705 5.209364 2.151202 6.163495 6.081181 4.076849 3.849849 1.904379 2.466934 3.388221 4.081408 2.809409 5.325877 6.145479 5.670849 0.974991 1.582532 0.000000 3.158641 3.744423 3.066568 2.003968 2.506851 5.731389 3.359036 4.281339 2.956333 3.199943 3.405646 3.651268 1.873419 2.271191 0.977000 1.562616 4.835874 4.270836 3.947606 3.637770 4.349690 3.203605 4.065891 2.616953 4.777928 5.673836 4.896745 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:-.9217,2.1849,.8638;-1.0758,2.9979,1.3593;-.2062,2.3698,.218;.0654,-1.0784,.9325;3.735,.7337,.928;-3.5905,1.2245,-.9393;2.6367,-1.9131,-.6071;3.2512,-2.4752,-1.0905;-.23,-1.7248,.1588;-.2669,-1.1218,-.6978;1.8746,-2.4594,-.3766;-1.1921,-1.977,.3384;2.873,.5062,.5615;2.9573,-.3797,.1373;.484,-.0577,1.8796;-.062,.7451,1.7818;-2.831,.7444,-.5898;-2.3496,1.36,.0006;-.4462,-.1527,-1.7841;.165,.6054,-1.7131;-1.3462,.2111,-1.6861;1.162,2.0179,-.9493;1.5358,2.6793,-1.5431;1.9148,1.5966,-.4752;-2.7571,-1.829,.5172;-3.4768,-2.4641,.5772;-3.0934,-.9867,.1593;1.403,.2104,1.6846; 0.9253163 0.6298510 0.5074662 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.82D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 4.47886659e-01 9.08397713e-01 -6.49438147e-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 0.000112435 0.004721093 0.000390717 -0.000202936 -0.002059714 -0.002707312 0.000502797 -0.002406094 0.002148890 -0.001166453 0.001112119 0.001255746 0.002697879 -0.001729499 -0.000062756 -0.003380993 -0.000880536 -0.001047346 -0.000897246 -0.001948769 -0.002080115 0.000311161 -0.000347919 0.003816693 0.001133679 0.001787268 0.000538362 0.000997681 0.001163006 -0.001015006 -0.000289657 0.003816894 -0.001098082 0.001818236 -0.001070369 0.001467293 -0.001883268 0.001137624 -0.002142332 0.000935664 0.000282636 0.001491154 0.000760442 0.001233838 -0.000485559 -0.001473848 -0.001889990 -0.001602067 0.002424161 0.003387749 0.003424299 0.001587871 -0.002778128 -0.001840113 0.000620960 0.000961947 0.001182141 0.000440850 -0.002886103 0.000044988 -0.002984104 -0.000293930 -0.002025624 -0.002435133 0.003018327 -0.001001774 -0.000637283 -0.002937896 0.001295636 0.002410040 -0.000609660 0.000498648 0.001207301 0.000053917 0.000255312 -0.001644466 0.003088283 -0.000782925 -0.002363420 -0.001790487 -0.000423706 0.001397651 -0.002135610 0.000504835 0.004721093 0.001827054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661615848489 -688.661617488562 -0.000001640073 -688.661617467797 0.000000020765 -688.661617523334 -0.000000055536 -688.661617523717 -0.000000000384 -688.661617523813 -0.000000000095 -688.661617523832 -0.000000000019 -688.661617524 7 6.864461881862e+02 -2.876982929505e+03 8.710222617653e+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) PT10898.700S Tue Aug 1 12:15:35 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 -0.684630 0.328922 0.367663 0.471351 0.334577 0.332883 -0.613356 0.322384 -0.671574 0.438852 0.303706 0.483168 -0.752421 0.435571 -0.591418 0.326054 -0.681090 0.354895 -0.577272 0.339671 0.322353 -0.718377 0.340754 0.390142 -0.628189 0.314362 0.365165 0.345855 1.00000 -19.31125 -19.28688 -19.28516 -19.28042 -19.28001 -19.27439 -19.27043 -19.27023 -19.26930 -1.21921 -1.18241 -1.17450 -1.16918 -1.16774 -1.16066 -1.15921 -1.15356 -1.15081 -0.71908 -0.70802 -0.70442 -0.70064 -0.69520 -0.69033 -0.68683 -0.68371 -0.68043 -0.67854 -0.59189 -0.58541 -0.56672 -0.55937 -0.55205 -0.54302 -0.53577 -0.52833 -0.51809 -0.48598 -0.48225 -0.47923 -0.47662 -0.46944 -0.46578 -0.46538 -0.46381 -0.13894 -0.11036 -0.10067 -0.08246 -0.07562 -0.07139 -0.04733 -0.03543 -0.02248 -0.01941 -0.01436 -0.00070 0.00205 0.00785 0.01503 0.02133 0.02570 0.02830 0.03778 0.04496 0.05100 0.05634 0.05904 0.06633 0.07358 0.08141 0.09154 0.09347 0.09714 0.10616 0.11287 0.11388 0.11741 0.12148 0.12563 0.12818 0.13329 0.13544 0.14535 0.15076 0.15971 0.16613 0.17650 0.19024 0.20148 0.20998 0.22121 0.22876 0.26636 0.28270 0.29565 0.30994 0.31665 0.32364 0.35950 0.36987 0.37834 0.38257 0.39595 0.40075 0.40892 0.41722 0.42722 0.42852 0.44321 0.46240 0.46427 0.46821 0.48145 0.49809 0.50707 0.53156 0.54339 0.55310 0.75079 0.76873 0.77747 0.78861 0.80670 0.82003 0.83182 0.84519 0.85929 0.86389 0.87507 0.88204 0.89173 0.89944 0.90115 0.90389 0.91122 0.92042 0.92288 0.93563 0.94080 0.94650 0.96916 0.98163 0.98806 1.00031 1.01466 1.05467 1.07891 1.11078 1.11804 1.13330 1.13961 1.14325 1.14996 1.16277 1.17852 1.19741 1.20706 1.23290 1.24806 1.25380 1.27607 1.28458 1.29798 1.32398 1.33355 1.35475 1.37107 1.38810 1.39280 1.40817 1.42714 1.43795 1.44542 1.45690 1.46031 1.46692 1.46881 1.50123 1.51166 1.52297 1.54394 1.57731 1.59649 1.61908 1.62380 1.64754 1.66254 1.66866 1.68314 1.71258 1.77956 1.86607 1.88160 1.88545 1.89166 1.89685 1.89960 2.00771 2.03019 2.04990 2.06244 2.08833 2.10135 2.12730 2.15036 2.16211 2.18300 2.19161 2.20832 2.22519 2.29194 2.33105 2.33299 2.37315 2.38192 2.39844 2.40187 2.46624 2.48260 2.50461 2.51058 2.52670 2.52778 2.58814 2.64083 2.64994 2.68178 2.72718 2.73922 2.76132 2.92678 2.92926 2.94358 2.95866 2.95981 2.96425 2.98475 2.98993 3.00065 3.00661 3.01121 3.01603 3.03153 3.05538 3.06670 3.07303 3.13601 3.13912 3.14632 3.16620 3.16942 3.18553 3.18945 3.19621 3.20274 3.23065 3.40030 3.53575 3.53866 3.55841 3.57278 3.57878 3.58583 3.59763 3.61696 3.68941 3.74102 3.74835 3.75218 3.75599 3.76584 3.77672 3.78800 3.79978 3.83930 4.81173 4.81238 4.83218 4.86317 4.86591 4.87480 4.88601 4.89806 5.07607 5.19789 5.20192 5.24279 5.25946 5.29438 5.31190 5.33249 5.35306 5.49077 5.49558 5.50426 5.50555 5.51408 5.52673 5.54513 5.55735 5.59127 5.64910 49.72703 49.74069 49.74724 49.75549 49.76228 49.77017 49.77916 49.80485 49.82608 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 -0.686005 0.333144 0.363612 0.485956 0.338534 0.334189 -0.642206 0.342215 -0.714453 0.462597 0.320988 0.489045 -0.730618 0.409150 -0.600263 0.335840 -0.682659 0.356221 -0.583885 0.340949 0.327789 -0.711168 0.340621 0.383051 -0.664667 0.350585 0.362628 0.338813 1.00000 1.29150775e-01 9.73988901e-01 -3.01069961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3283 2.4756 -0.7652 2.6119 -9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445 21.5310 5.3954 -26.9264 -1.0628 -0.8964 1.3445 -3.4004 13.7070 -5.0523 -1.1229 -17.1728 -10.2191 7.2614 21.1702 -5.1686 10.9673 -670.0392 -563.4519 -474.5678 19.2419 42.0980 -17.9618 26.3847 -8.4660 0.3752 -145.9402 -257.4059 -157.4117 8.9443 -77.7696 -9.1479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6616175 1.919E-9 2.046E-5 3.3360191,3.8810633,-7.2170823,-6.1712721,15.999406,2.3272791 C01 [X(H19O9)] -0.2589657 -0.9931 -0.0516398 0.000006994 -0.000033241 0.000019427 -0.000007166 0.000022754 0.000001935 -0.000010480 0.000025300 -0.000021639 0.000008185 0.000002464 -0.000011384 -0.000007892 -0.000004190 0.000005374 0.000008635 0.000001801 0.000004661 -0.000013992 0.000036147 0.000003775 0.000006469 -0.000018059 -0.000007546 -0.000008808 -0.000038855 0.000002338 0.000007869 0.000011479 0.000003491 0.000002739 -0.000019192 -0.000003279 -0.000018687 0.000012010 -0.000017816 0.000009055 -0.000018561 0.000001802 0.000001939 -0.000002332 -0.000005138 -0.000019975 -0.000045901 0.000021009 -0.000007056 0.000011635 0.000006217 -0.000008394 0.000009987 -0.000008634 0.000006410 -0.000014204 -0.000014247 0.000015538 0.000035408 -0.000006205 -0.000030461 -0.000012535 -0.000020047 0.000018931 -0.000013520 0.000025987 0.000061716 -0.000024764 0.000039107 -0.000026655 0.000015037 -0.000018636 -0.000025470 0.000034308 -0.000000059 0.000069278 0.000000726 0.000018775 -0.000018162 -0.000015024 -0.000008902 -0.000029791 -0.000000878 0.000006111 0.000009232 0.000042200 -0.000016479 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:-.6794,-1.4954,-1.9103;-.6806,-2.0824,-2.6756;-.5108,-2.0507,-1.1189;.7889,1.1313,-.3063;3.3635,-1.8531,.7957;-3.6482,-.0055,-1.3983;2.1329,.6545,2.4587;2.4596,.8482,3.3436;.2401,1.6752,.4055;-.3944,.9711,.8532;1.762,1.4742,2.1081;-.3773,2.2898,-.1071;2.5109,-1.4049,.7585;2.5112,-.7121,1.4599;1.4613,.2358,-1.2337;.8118,-.3161,-1.7089;-2.7485,.2245,-1.1394;-2.1491,-.3951,-1.6044;-1.3451,-.0598,1.283;-.965,-.9583,1.2434;-2.08,-.0448,.6415;-.0115,-2.4568,.597;-.1799,-3.3116,1.01;.9422,-2.2535,.7318;-1.5555,2.7587,-1.0531;-1.9719,3.6105,-1.2148;-2.1929,2.0436,-1.2343;2.0324,-.3806,-.7353; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF10 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:-.6794,-1.4954,-1.9103;-.6806,-2.0824,-2.6756;-.5108,-2.0507,-1.1189;.7889,1.1313,-.3063;3.3635,-1.8531,.7957;-3.6482,-.0055,-1.3983;2.1329,.6545,2.4587;2.4596,.8482,3.3436;.2401,1.6752,.4055;-.3944,.9711,.8532;1.762,1.4742,2.1081;-.3773,2.2898,-.1071;2.5109,-1.4049,.7585;2.5112,-.7121,1.4599;1.4613,.2358,-1.2337;.8118,-.3161,-1.7089;-2.7485,.2245,-1.1394;-2.1491,-.3951,-1.6044;-1.3451,-.0598,1.283;-.965,-.9583,1.2434;-2.08,-.0448,.6415;-.0115,-2.4568,.597;-.1799,-3.3116,1.01;.9422,-2.2535,.7318;-1.5555,2.7587,-1.0531;-1.9719,3.6105,-1.2148;-2.1929,2.0436,-1.2343;2.0324,-.3806,-.7353; Optimization basicity/ CONF10 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/CONF10/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 3 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 20 22 22 25 25 2 3 16 18 22 9 15 13 17 8 11 14 10 12 19 25 14 24 28 16 28 18 27 20 21 22 23 24 26 27 0.9644 0.9814 1.9118 1.8613 1.8326 1.0506 1.454 0.9639 0.9641 0.963 0.9655 1.7345 1.0483 1.0108 1.4667 1.5821 0.9858 1.7837 1.8734 0.9758 0.977 0.9795 1.9044 0.9764 0.9756 1.8901 0.9642 0.9844 0.9618 0.975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 2 2 2 3 3 16 1 8 8 11 4 4 10 5 5 5 14 14 24 4 4 16 1 6 6 18 1 10 10 20 19 3 3 3 20 20 23 13 12 12 26 17 13 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 22 22 22 24 25 25 25 27 28 3 16 18 16 18 18 22 11 14 14 10 12 12 14 24 28 24 28 28 16 28 28 15 18 27 27 17 20 21 21 22 20 23 24 23 24 24 22 26 27 27 25 15 107.2045 117.3861 119.2886 97.4707 109.7323 103.5272 158.014 107.0533 127.8483 122.9304 104.937 106.8723 104.7855 107.4048 123.8598 120.7275 110.1926 100.5565 91.3468 110.5563 109.4785 106.2944 156.834 107.0213 119.1277 113.7044 159.2562 112.4976 106.5401 106.2993 160.0217 90.4061 123.3656 110.2649 117.9206 106.1515 107.0778 162.2398 133.2748 112.3706 109.5875 151.8979 154.2975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 7 9 9 9 7 4 10 12 14 4 10 12 14 15 19 25 13 15 19 25 13 6 1 1 4 6 1 1 4 -1 -1 -1 -1 -2 -2 -2 -2 175.8719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7053 160.9088 165.4408 185.7072 183.9889 173.255 185.5757 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 2 16 18 2 3 18 2 3 16 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 14 28 5 14 24 4 28 4 16 6 27 6 18 10 21 19 19 19 3 20 23 12 26 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 20 20 20 22 22 22 25 25 3 3 3 16 16 16 18 18 18 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 24 24 24 28 28 28 16 16 28 28 18 18 27 27 20 20 22 22 22 24 24 24 27 27 22 22 22 15 15 15 17 17 17 20 23 24 5 24 28 5 24 28 16 28 16 28 20 21 20 21 26 27 26 27 22 22 22 15 15 15 1 1 13 13 1 1 25 25 22 22 3 23 24 13 13 13 17 17 159.1192 37.3663 -69.9508 -152.0284 -38.2061 74.2379 169.1944 45.0358 -58.165 44.7215 169.1472 -62.6854 -31.4066 109.6274 -158.2504 132.8237 -86.1422 5.9799 46.9297 -68.1363 -62.8235 -177.8894 29.8372 -84.3694 140.3265 26.1199 -132.2616 76.8781 121.1407 -29.7196 -158.3758 72.5322 -29.233 -172.5712 -54.8779 55.9522 -50.0732 68.6548 29.9609 -89.4732 -145.1748 81.1654 170.3628 -62.0015 -43.3391 72.9017 -35.3691 -164.1396 75.8943 50.5935 -45.9981 -172.7927 -7.9538 -166.9044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00046 0.00049 0.00056 0.00059 0.00063 0.00074 0.00095 0.00126 0.00153 0.00401 0.00490 0.00548 0.00619 0.00658 0.00665 0.00711 0.00774 0.00841 0.00883 0.00925 0.01071 0.01119 0.01169 0.01242 0.01282 0.01350 0.01423 0.01461 0.01499 0.01593 0.01713 0.01842 0.01932 0.02033 0.02136 0.02267 0.02280 0.02504 0.02598 0.02866 0.03303 0.03537 0.04029 0.04286 0.04623 0.05284 0.05493 0.06098 0.06190 0.06260 0.06322 0.06602 0.08155 0.08536 0.09768 0.10413 0.14164 0.15118 0.29683 0.30650 0.38150 0.41875 0.44473 0.45836 0.46070 0.46388 0.47004 0.47584 0.48133 0.48561 0.52507 0.53184 0.53283 0.53374 0.53407 0.53842 0.54210 Angle between quadratic step and forces= 77.13 degrees. 1 2 3 0.00086993 0.00000177 0.00000000 0.00000388 0.00000082 0.00000082 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 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 1.82254 1.85452 3.61269 3.51731 3.46308 1.98534 2.74759 1.82158 1.82180 1.81978 1.82457 3.27766 1.98091 1.91006 2.77170 2.98967 1.86298 3.37074 3.54025 1.84406 1.84626 1.85092 3.59876 1.84508 1.84368 3.57170 1.82211 1.86030 1.81753 1.84247 1.87107 2.04877 2.08198 1.70119 1.91519 1.80689 2.75786 1.86843 2.23137 2.14554 1.83150 1.86527 1.82885 1.87457 2.16176 2.10709 1.92322 1.75504 1.59430 1.92957 1.91076 1.85519 2.73727 1.86787 2.07917 1.98452 2.77955 1.96345 1.85948 1.85527 2.79291 1.57788 2.15314 1.92449 2.05810 1.85269 1.86886 2.83162 2.32608 1.96124 1.91266 2.65112 2.69300 3.06954 3.01428 2.80839 2.88749 3.24120 3.21121 3.02387 3.23891 2.77715 0.65217 -1.22087 -2.65340 -0.66682 1.29570 2.95300 0.78602 -1.01517 0.78054 2.95218 -1.09407 -0.54815 1.91336 -2.76199 2.31821 -1.50347 0.10437 0.81908 -1.18920 -1.09648 -3.10476 0.52076 -1.47252 2.44916 0.45588 -2.30840 1.34178 2.11430 -0.51870 -2.76418 1.26593 -0.51021 -3.01194 -0.95780 0.97655 -0.87394 1.19825 0.52292 -1.56160 -2.53378 1.41660 2.97339 -1.08213 -0.75641 1.27237 -0.61731 -2.86478 1.32461 0.88302 -0.80282 -3.01580 -0.13882 -2.91303 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 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0.00482 0.00498 -0.00455 -0.00362 -0.00422 -0.00299 -0.00312 -0.00337 -0.00314 -0.00081 -0.00003 -0.00007 -0.00184 -0.00053 0.00034 0.00008 -0.00055 -0.00002 -0.00002 -0.00002 -0.00003 0.00018 -0.00022 0.00021 0.00030 -0.00117 -0.00002 -0.00110 0.00225 0.00002 -0.00015 0.00003 -0.00180 0.00004 -0.00013 -0.00086 -0.00005 0.00002 0.00001 0.00012 0.00026 -0.00024 -0.00051 -0.00039 0.00016 0.00075 -0.00055 0.00016 -0.00079 0.00033 0.00023 -0.00014 -0.00002 0.00007 -0.00036 0.00135 -0.00061 -0.00059 0.00004 -0.00024 0.00064 0.00035 0.00110 0.00004 0.00043 -0.00039 0.00013 -0.00007 0.00030 -0.00026 0.00008 -0.00009 -0.00068 0.00031 -0.00011 0.00029 0.00033 0.00123 -0.00039 -0.00037 -0.00033 0.00083 -0.00195 -0.00023 0.00004 0.00007 -0.00001 -0.00040 0.00011 0.00033 0.00060 -0.00012 0.00023 -0.00047 -0.00226 -0.00229 -0.00206 0.00121 0.00111 0.00117 0.00080 0.00028 0.00048 0.00367 0.00226 0.00213 0.00259 0.00118 0.00105 -0.00077 -0.00147 -0.00075 -0.00145 -0.00123 -0.00106 -0.00132 -0.00115 -0.00171 0.00135 -0.00197 0.00109 0.00125 0.00221 0.00289 -0.00350 -0.00315 -0.00382 0.00261 0.00345 0.00329 0.00303 -0.00122 -0.00151 0.00289 0.00295 0.00482 0.00498 -0.00455 -0.00362 -0.00422 -0.00299 -0.00312 -0.00337 -0.00314 -0.00081 1.82251 1.85445 3.61086 3.51678 3.46342 1.98542 2.74704 1.82156 1.82178 1.81976 1.82454 3.27783 1.98068 1.91027 2.77200 2.98850 1.86296 3.36964 3.54250 1.84408 1.84611 1.85096 3.59695 1.84512 1.84356 3.57084 1.82207 1.86032 1.81754 1.84259 1.87133 2.04853 2.08147 1.70079 1.91535 1.80764 2.75732 1.86859 2.23058 2.14587 1.83173 1.86514 1.82883 1.87464 2.16140 2.10844 1.92261 1.75445 1.59434 1.92933 1.91140 1.85554 2.73837 1.86791 2.07960 1.98412 2.77968 1.96338 1.85977 1.85502 2.79299 1.57779 2.15245 1.92480 2.05800 1.85299 1.86919 2.83284 2.32570 1.96087 1.91234 2.65194 2.69105 3.06931 3.01432 2.80846 2.88747 3.24080 3.21133 3.02420 3.23951 2.77703 0.65239 -1.22134 -2.65566 -0.66911 1.29363 2.95420 0.78713 -1.01400 0.78133 2.95245 -1.09359 -0.54448 1.91562 -2.75986 2.32080 -1.50229 0.10542 0.81831 -1.19067 -1.09723 -3.10621 0.51953 -1.47358 2.44784 0.45473 -2.31011 1.34313 2.11233 -0.51762 -2.76293 1.26814 -0.50733 -3.01543 -0.96095 0.97273 -0.87134 1.20171 0.52621 -1.55857 -2.53500 1.41509 2.97628 -1.07918 -0.75159 1.27736 -0.62186 -2.86840 1.32039 0.88003 -0.80594 -3.01917 -0.14196 -2.91384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.002818 0.000870 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.459903e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 630.8802190585 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) -0.0273570288 0.000000 0.964447 0.000000 0.981370 1.566253 0.000000 3.409993 4.254427 3.531859 0.000000 4.878010 5.334460 4.326000 4.092611 0.000000 3.360929 3.840788 3.755553 4.708747 7.575656 0.000000 5.623091 6.462721 5.206340 3.111054 3.250898 6.980871 0.000000 6.553569 7.394549 6.094278 4.024083 3.821756 7.779433 0.962984 0.000000 4.032550 4.945737 4.095097 1.050597 4.728296 4.604068 2.973160 3.773910 0.000000 3.715050 4.675199 3.610192 1.664425 4.701219 4.075483 3.010856 3.789867 1.048250 0.000000 5.561201 6.441999 5.291872 2.625664 3.918961 6.614753 0.965521 1.550776 2.292481 2.545285 0.000000 4.203623 5.079831 4.458795 1.655838 5.654367 4.199308 3.944356 4.693973 1.010759 1.631333 3.185748 0.000000 4.160380 4.736828 3.615554 3.245165 0.963937 6.674169 2.697154 3.429500 3.842910 3.754361 3.266694 4.768773 0.000000 4.706551 5.400664 4.192140 3.079588 1.571486 6.826879 1.734461 2.446497 3.459588 3.412317 2.400279 4.450838 0.985844 0.000000 2.835015 3.469926 3.021617 1.453960 3.478618 5.117792 3.776279 4.724791 2.500045 2.887805 3.576604 2.977963 2.786162 3.042497 0.000000 1.911754 2.506230 2.259593 2.015596 3.891823 4.481538 4.478377 5.440432 2.960221 3.110604 4.321769 3.281809 3.187523 3.617453 0.975832 0.000000 2.798832 3.457975 3.191243 3.745557 6.739203 0.964057 6.079371 6.900043 3.663753 3.173198 5.696748 3.309613 5.823914 5.941170 4.210800 3.645795 0.000000 1.861278 2.480096 2.379256 3.556191 6.186662 1.562555 5.995482 6.875238 3.746238 3.314352 5.707378 3.548185 5.321541 5.586481 3.683753 2.963744 0.979465 0.000000 3.563910 4.494755 3.229342 2.915213 5.061982 3.535081 3.740133 4.421095 2.508621 1.466719 3.562037 2.896478 4.117378 3.914998 3.781141 3.697165 2.814007 3.016013 0.000000 3.211815 4.086878 2.641928 3.137541 4.442625 3.884020 3.698032 4.404850 3.014952 2.049517 3.755254 3.566413 3.537890 3.491618 3.667292 3.505012 3.202719 3.135174 0.976376 0.000000 3.252354 4.136811 3.095952 3.242220 5.738023 2.573256 4.641054 5.357861 2.897766 1.979365 4.383998 2.984932 4.789548 4.711015 4.016942 3.736332 1.921238 2.274166 0.975634 1.562007 0.000000 2.767083 3.361171 1.832583 3.785575 3.434289 4.818218 4.212449 4.957134 4.144068 3.458689 4.569644 4.812391 2.737752 3.186284 3.573621 3.252234 4.206559 3.696770 2.827429 1.890061 3.177751 0.000000 3.475114 3.917325 2.496342 4.733971 3.837796 5.362765 4.814369 5.451299 5.040862 4.290943 5.280254 5.715094 3.307508 3.768516 4.506928 4.165177 4.870477 4.383985 3.464991 2.491737 3.797105 0.964221 0.000000 3.191353 3.777923 2.361604 3.543635 2.454954 5.537342 3.585578 4.329466 4.004214 3.492711 4.057321 4.804736 1.783721 2.316790 3.213902 3.118789 4.823129 4.297389 3.216745 2.361484 3.744309 0.984431 1.567269 0.000000 4.427189 5.180161 4.921977 2.949966 6.991640 3.484178 5.510332 6.253142 2.554532 2.859597 4.759095 1.582063 6.095298 5.907567 3.936782 3.935556 2.802319 3.256177 3.666858 4.408939 3.317611 5.683995 6.557240 5.877569 0.000000 5.312657 6.017452 5.847433 3.820188 7.896788 3.989824 6.251490 6.931644 3.356150 3.705556 5.435791 2.348215 7.010216 6.777672 4.814058 4.838507 3.474696 4.028326 4.483655 5.284917 4.101056 6.628503 7.488405 6.831299 0.961796 0.000000 3.907939 4.624674 4.427807 3.253382 7.083657 2.518606 5.854890 6.635662 2.957073 2.956705 5.209364 2.151202 6.163495 6.081181 4.076849 3.849849 1.904379 2.466934 3.388221 4.081408 2.809409 5.325877 6.145479 5.670849 0.974991 1.582532 0.000000 3.158641 3.744423 3.066568 2.003968 2.506851 5.731389 3.359036 4.281339 2.956333 3.199943 3.405646 3.651268 1.873419 2.271191 0.977000 1.562616 4.835874 4.270836 3.947606 3.637770 4.349690 3.203605 4.065891 2.616953 4.777928 5.673836 4.896745 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:-.9217,2.1849,.8638;-1.0758,2.9979,1.3593;-.2062,2.3698,.218;.0654,-1.0784,.9325;3.735,.7337,.928;-3.5905,1.2245,-.9393;2.6367,-1.9131,-.6071;3.2512,-2.4752,-1.0905;-.23,-1.7248,.1588;-.2669,-1.1218,-.6978;1.8746,-2.4594,-.3766;-1.1921,-1.977,.3384;2.873,.5062,.5615;2.9573,-.3797,.1373;.484,-.0577,1.8796;-.062,.7451,1.7818;-2.831,.7444,-.5898;-2.3496,1.36,.0006;-.4462,-.1527,-1.7841;.165,.6054,-1.7131;-1.3462,.2111,-1.6861;1.162,2.0179,-.9493;1.5358,2.6793,-1.5431;1.9148,1.5966,-.4752;-2.7571,-1.829,.5172;-3.4768,-2.4641,.5772;-3.0934,-.9867,.1593;1.403,.2104,1.6846; 0.9253163 0.6298510 0.5074662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.82D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661617523826 -688.661617524 1 6.864461842383e+02 -2.876982932285e+03 8.710222684936e+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. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. 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= 3.66D+01 1.24D+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= 1.50D+00 2.08D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.21D-02 1.39D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-05 6.12D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.87D-08 1.69D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.51D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.19D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.898 1.207 76.723 -0.039 0.074 68.444 93.345 1.632 90.745 -0.120 0.096 83.079 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4410.300S Tue Aug 1 12:24:50 2023 -19.31125 -19.28688 -19.28516 -19.28042 -19.28001 -19.27439 -19.27043 -19.27023 -19.26930 -1.21921 -1.18241 -1.17450 -1.16918 -1.16774 -1.16066 -1.15921 -1.15356 -1.15081 -0.71908 -0.70802 -0.70442 -0.70064 -0.69520 -0.69033 -0.68683 -0.68371 -0.68043 -0.67854 -0.59189 -0.58541 -0.56672 -0.55937 -0.55205 -0.54302 -0.53577 -0.52833 -0.51809 -0.48598 -0.48225 -0.47923 -0.47662 -0.46944 -0.46578 -0.46538 -0.46381 -0.13894 -0.11036 -0.10067 -0.08246 -0.07562 -0.07139 -0.04733 -0.03543 -0.02248 -0.01941 -0.01436 -0.00070 0.00205 0.00785 0.01503 0.02133 0.02570 0.02830 0.03778 0.04496 0.05100 0.05634 0.05904 0.06633 0.07358 0.08141 0.09154 0.09347 0.09714 0.10616 0.11287 0.11388 0.11741 0.12148 0.12563 0.12818 0.13329 0.13544 0.14535 0.15076 0.15971 0.16613 0.17650 0.19024 0.20148 0.20998 0.22121 0.22876 0.26636 0.28270 0.29565 0.30994 0.31665 0.32364 0.35950 0.36987 0.37834 0.38257 0.39595 0.40075 0.40892 0.41722 0.42722 0.42852 0.44321 0.46240 0.46427 0.46821 0.48145 0.49809 0.50707 0.53156 0.54339 0.55310 0.75079 0.76873 0.77747 0.78861 0.80670 0.82003 0.83182 0.84519 0.85929 0.86389 0.87507 0.88204 0.89173 0.89944 0.90115 0.90389 0.91122 0.92042 0.92288 0.93563 0.94080 0.94650 0.96916 0.98163 0.98806 1.00031 1.01466 1.05467 1.07891 1.11078 1.11804 1.13330 1.13961 1.14325 1.14996 1.16277 1.17852 1.19741 1.20706 1.23290 1.24806 1.25380 1.27607 1.28458 1.29798 1.32398 1.33355 1.35475 1.37107 1.38810 1.39280 1.40817 1.42714 1.43795 1.44542 1.45690 1.46031 1.46692 1.46881 1.50123 1.51166 1.52297 1.54394 1.57731 1.59649 1.61908 1.62380 1.64754 1.66254 1.66866 1.68314 1.71258 1.77956 1.86607 1.88160 1.88545 1.89166 1.89685 1.89960 2.00771 2.03019 2.04990 2.06244 2.08833 2.10135 2.12730 2.15036 2.16211 2.18300 2.19161 2.20832 2.22519 2.29194 2.33105 2.33299 2.37315 2.38192 2.39844 2.40187 2.46624 2.48260 2.50461 2.51058 2.52670 2.52778 2.58814 2.64083 2.64994 2.68178 2.72718 2.73922 2.76132 2.92678 2.92926 2.94358 2.95866 2.95981 2.96425 2.98475 2.98993 3.00065 3.00661 3.01121 3.01603 3.03153 3.05538 3.06670 3.07303 3.13601 3.13912 3.14632 3.16620 3.16942 3.18553 3.18945 3.19621 3.20274 3.23065 3.40030 3.53575 3.53866 3.55841 3.57278 3.57878 3.58583 3.59763 3.61696 3.68941 3.74102 3.74835 3.75218 3.75599 3.76584 3.77672 3.78800 3.79978 3.83930 4.81173 4.81238 4.83218 4.86317 4.86591 4.87480 4.88601 4.89806 5.07607 5.19789 5.20192 5.24279 5.25946 5.29438 5.31190 5.33249 5.35306 5.49077 5.49558 5.50426 5.50555 5.51408 5.52673 5.54513 5.55735 5.59127 5.64910 49.72703 49.74069 49.74724 49.75549 49.76228 49.77017 49.77916 49.80485 49.82608 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 -0.686005 0.333144 0.363612 0.485956 0.338533 0.334189 -0.642207 0.342215 -0.714453 0.462597 0.320989 0.489045 -0.730618 0.409150 -0.600263 0.335840 -0.682659 0.356221 -0.583885 0.340949 0.327789 -0.711168 0.340621 0.383051 -0.664667 0.350585 0.362628 0.338813 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 0.010750 0.020997 0.723144 0.017065 0.074390 0.007750 0.084853 0.012504 0.048546 1.00000 1.29150760e-01 9.73988501e-01 -3.01069956e-01 8.18977986e+01 1.20668524e+00 7.67227298e+01 -3.90094532e-02 7.42862469e-02 6.84435848e+01 -3.0823 0.0003 0.0003 0.0008 3.1197 5.0103 35.4808 61.9123 64.1786 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 35.4790 61.9115 64.1778 69.6772 85.1664 88.8184 99.8487 105.4689 114.1689 153.4680 163.3443 171.3998 177.9969 182.2227 187.5725 213.2469 225.1153 237.0775 250.2889 283.4684 298.5461 319.1778 351.9222 358.3884 369.7853 370.4516 388.8359 401.4981 424.8383 451.8122 480.6566 503.6895 505.9128 550.7037 558.7085 573.0826 635.1012 697.6357 724.4670 732.8746 744.3980 807.8662 851.9442 860.0398 893.7548 944.4342 1004.0564 1061.7481 1496.8288 1618.3524 1626.9185 1630.6221 1648.0155 1658.5441 1671.4133 1692.2606 1702.6102 1763.0024 1824.8156 2226.5920 2478.5163 3029.0975 3398.8321 3452.8842 3497.5447 3543.9404 3591.1263 3595.7424 3621.5743 3642.6910 3656.4985 3790.4931 3849.1355 3852.2615 3856.0511 3856.6847 3890.7499 3895.3744 4.5994 6.0407 5.2541 5.5379 5.1247 5.9845 5.7355 6.1144 4.7650 2.8103 1.3568 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF10 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 45 630.8802190585 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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2.802319 3.256177 3.666858 4.408939 3.317611 5.683995 6.557240 5.877569 0.000000 5.312657 6.017452 5.847433 3.820188 7.896788 3.989824 6.251490 6.931644 3.356150 3.705556 5.435791 2.348215 7.010216 6.777672 4.814058 4.838507 3.474696 4.028326 4.483655 5.284917 4.101056 6.628503 7.488405 6.831299 0.961796 0.000000 3.907939 4.624674 4.427807 3.253382 7.083657 2.518606 5.854890 6.635662 2.957073 2.956705 5.209364 2.151202 6.163495 6.081181 4.076849 3.849849 1.904379 2.466934 3.388221 4.081408 2.809409 5.325877 6.145479 5.670849 0.974991 1.582532 0.000000 3.158641 3.744423 3.066568 2.003968 2.506851 5.731389 3.359036 4.281339 2.956333 3.199943 3.405646 3.651268 1.873419 2.271191 0.977000 1.562616 4.835874 4.270836 3.947606 3.637770 4.349690 3.203605 4.065891 2.616953 4.777928 5.673836 4.896745 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:-.9217,2.1849,.8638;-1.0758,2.9979,1.3593;-.2062,2.3698,.218;.0654,-1.0784,.9325;3.735,.7337,.928;-3.5905,1.2245,-.9393;2.6367,-1.9131,-.6071;3.2512,-2.4752,-1.0905;-.23,-1.7248,.1588;-.2669,-1.1218,-.6978;1.8746,-2.4594,-.3766;-1.1921,-1.977,.3384;2.873,.5062,.5615;2.9573,-.3797,.1373;.484,-.0577,1.8796;-.062,.7451,1.7818;-2.831,.7444,-.5898;-2.3496,1.36,.0006;-.4462,-.1527,-1.7841;.165,.6054,-1.7131;-1.3462,.2111,-1.6861;1.162,2.0179,-.9493;1.5358,2.6793,-1.5431;1.9148,1.5966,-.4752;-2.7571,-1.829,.5172;-3.4768,-2.4641,.5772;-3.0934,-.9867,.1593;1.403,.2104,1.6846; 0.9253163 0.6298510 0.5074662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.82D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661617523830 -688.661617524 1 6.864461898988e+02 -2.876982933270e+03 8.710222638172e+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. PT59.300S Tue Aug 1 12:24:57 2023 -19.31125 -19.28688 -19.28516 -19.28042 -19.28001 -19.27439 -19.27043 -19.27023 -19.26930 -1.21921 -1.18241 -1.17450 -1.16918 -1.16774 -1.16066 -1.15921 -1.15356 -1.15081 -0.71908 -0.70802 -0.70442 -0.70064 -0.69520 -0.69033 -0.68683 -0.68371 -0.68043 -0.67854 -0.59189 -0.58541 -0.56672 -0.55937 -0.55205 -0.54302 -0.53577 -0.52833 -0.51809 -0.48598 -0.48225 -0.47923 -0.47662 -0.46944 -0.46578 -0.46538 -0.46381 -0.13894 -0.11036 -0.10067 -0.08246 -0.07562 -0.07139 -0.04733 -0.03543 -0.02248 -0.01941 -0.01436 -0.00070 0.00205 0.00785 0.01503 0.02133 0.02570 0.02830 0.03778 0.04496 0.05100 0.05634 0.05904 0.06633 0.07358 0.08141 0.09154 0.09347 0.09714 0.10616 0.11287 0.11388 0.11741 0.12148 0.12563 0.12818 0.13329 0.13544 0.14535 0.15076 0.15971 0.16613 0.17650 0.19024 0.20148 0.20998 0.22121 0.22876 0.26636 0.28270 0.29565 0.30994 0.31665 0.32364 0.35950 0.36987 0.37834 0.38257 0.39595 0.40075 0.40892 0.41722 0.42722 0.42852 0.44321 0.46240 0.46427 0.46821 0.48145 0.49809 0.50707 0.53156 0.54339 0.55310 0.75079 0.76873 0.77747 0.78861 0.80670 0.82003 0.83182 0.84519 0.85929 0.86389 0.87507 0.88204 0.89173 0.89944 0.90115 0.90389 0.91122 0.92042 0.92288 0.93563 0.94080 0.94650 0.96916 0.98163 0.98806 1.00031 1.01466 1.05467 1.07891 1.11078 1.11804 1.13330 1.13961 1.14325 1.14996 1.16277 1.17852 1.19741 1.20706 1.23290 1.24806 1.25380 1.27607 1.28458 1.29798 1.32398 1.33355 1.35475 1.37107 1.38810 1.39280 1.40817 1.42714 1.43795 1.44542 1.45690 1.46031 1.46692 1.46881 1.50123 1.51166 1.52297 1.54394 1.57731 1.59649 1.61908 1.62380 1.64754 1.66254 1.66866 1.68314 1.71258 1.77956 1.86607 1.88160 1.88545 1.89166 1.89685 1.89960 2.00771 2.03019 2.04990 2.06244 2.08833 2.10135 2.12730 2.15036 2.16211 2.18300 2.19161 2.20832 2.22519 2.29194 2.33105 2.33299 2.37315 2.38192 2.39844 2.40187 2.46624 2.48260 2.50461 2.51058 2.52670 2.52778 2.58814 2.64083 2.64994 2.68178 2.72718 2.73922 2.76132 2.92678 2.92926 2.94358 2.95866 2.95981 2.96425 2.98475 2.98993 3.00065 3.00661 3.01121 3.01603 3.03153 3.05538 3.06670 3.07303 3.13601 3.13912 3.14632 3.16620 3.16942 3.18553 3.18945 3.19621 3.20274 3.23065 3.40030 3.53575 3.53866 3.55841 3.57278 3.57878 3.58583 3.59763 3.61696 3.68941 3.74102 3.74835 3.75218 3.75599 3.76584 3.77672 3.78800 3.79978 3.83930 4.81173 4.81238 4.83218 4.86317 4.86591 4.87480 4.88601 4.89806 5.07607 5.19789 5.20192 5.24279 5.25946 5.29438 5.31190 5.33249 5.35306 5.49077 5.49558 5.50426 5.50555 5.51408 5.52673 5.54513 5.55735 5.59127 5.64910 49.72703 49.74069 49.74724 49.75549 49.76228 49.77017 49.77916 49.80485 49.82608 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 -0.686005 0.333144 0.363612 0.485956 0.338534 0.334189 -0.642206 0.342215 -0.714453 0.462597 0.320988 0.489045 -0.730619 0.409150 -0.600263 0.335840 -0.682659 0.356221 -0.583885 0.340949 0.327789 -0.711168 0.340621 0.383051 -0.664667 0.350585 0.362628 0.338813 1.00000 0.3283 2.4756 -0.7652 2.6119 -9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445 21.5310 5.3954 -26.9264 -1.0628 -0.8964 1.3445 -3.4004 13.7070 -5.0523 -1.1229 -17.1728 -10.2191 7.2614 21.1702 -5.1686 10.9673 -670.0391 -563.4519 -474.5678 19.2419 42.0980 -17.9618 26.3847 -8.4660 0.3752 -145.9402 -257.4059 -157.4117 8.9443 -77.7696 -9.1479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF10 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616175 RMSD=1.698e-09 Dipole=-0.2589657,-0.9931001,-0.0516399 Quadrupole=3.3360192,3.881063,-7.2170822,-6.1712718,15.9994061,2.3272788 PG=C01 [X(H19O9)] 0 -0.679372394 -1.4954145165 -1.910307266 0 -0.6805587542 -2.0823651179 -2.6755817545 0 -0.5107613837 -2.0506658219 -1.1188820605 0 0.7888977715 1.1312561944 -0.3063015512 0 3.3634676124 -1.8531461703 0.7956965592 0 -3.6481806967 -0.0054978809 -1.3982826579 0 2.1328914529 0.6545470603 2.4586734524 0 2.4596361911 0.8481721964 3.3435947656 0 0.2401225215 1.6752072855 0.4055396457 0 -0.3944404167 0.9710849712 0.853166964 0 1.7620415423 1.4741951067 2.1081337597 0 -0.3772844416 2.2897576148 -0.1070709408 0 2.5109219116 -1.4048643234 0.7585098649 0 2.5111632189 -0.7121263953 1.459939088 0 1.4612694034 0.2358324245 -1.2337355298 0 0.8117774557 -0.3161380674 -1.7088539828 0 -2.7484588171 0.2244868004 -1.1394124824 0 -2.1490752596 -0.3950628329 -1.6044392744 0 -1.3450573738 -0.0598387522 1.2830360687 0 -0.9650229707 -0.9583431713 1.2433757993 0 -2.0799779022 -0.0448190874 0.6415314556 0 -0.0115110123 -2.4567809836 0.5969792292 0 -0.1799192427 -3.3116205531 1.0100285476 0 0.9422147339 -2.2534526077 0.7317690697 0 -1.5554647032 2.7587121522 -1.0530609637 0 -1.9719071206 3.6104578861 -1.2147913145 0 -2.1928856992 2.0435512892 -1.2342996835 0 2.0323658632 -0.3805712416 -0.7353132071 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:-.6794,-1.4954,-1.9103;-.6806,-2.0824,-2.6756;-.5108,-2.0507,-1.1189;.7889,1.1313,-.3063;3.3635,-1.8531,.7957;-3.6482,-.0055,-1.3983;2.1329,.6545,2.4587;2.4596,.8482,3.3436;.2401,1.6752,.4055;-.3944,.9711,.8532;1.762,1.4742,2.1081;-.3773,2.2898,-.1071;2.5109,-1.4049,.7585;2.5112,-.7121,1.4599;1.4613,.2358,-1.2337;.8118,-.3161,-1.7089;-2.7485,.2245,-1.1394;-2.1491,-.3951,-1.6044;-1.3451,-.0598,1.283;-.965,-.9583,1.2434;-2.08,-.0448,.6415;-.0115,-2.4568,.597;-.1799,-3.3116,1.01;.9422,-2.2535,.7318;-1.5555,2.7587,-1.0531;-1.9719,3.6105,-1.2148;-2.1929,2.0436,-1.2343;2.0324,-.3806,-.7353; 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/ CONF10 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 45 630.8802190585 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) -0.0273570288 0.000000 0.964447 0.000000 0.981370 1.566253 0.000000 3.409993 4.254427 3.531859 0.000000 4.878010 5.334460 4.326000 4.092611 0.000000 3.360929 3.840788 3.755553 4.708747 7.575656 0.000000 5.623091 6.462721 5.206340 3.111054 3.250898 6.980871 0.000000 6.553569 7.394549 6.094278 4.024083 3.821756 7.779433 0.962984 0.000000 4.032550 4.945737 4.095097 1.050597 4.728296 4.604068 2.973160 3.773910 0.000000 3.715050 4.675199 3.610192 1.664425 4.701219 4.075483 3.010856 3.789867 1.048250 0.000000 5.561201 6.441999 5.291872 2.625664 3.918961 6.614753 0.965521 1.550776 2.292481 2.545285 0.000000 4.203623 5.079831 4.458795 1.655838 5.654367 4.199308 3.944356 4.693973 1.010759 1.631333 3.185748 0.000000 4.160380 4.736828 3.615554 3.245165 0.963937 6.674169 2.697154 3.429500 3.842910 3.754361 3.266694 4.768773 0.000000 4.706551 5.400664 4.192140 3.079588 1.571486 6.826879 1.734461 2.446497 3.459588 3.412317 2.400279 4.450838 0.985844 0.000000 2.835015 3.469926 3.021617 1.453960 3.478618 5.117792 3.776279 4.724791 2.500045 2.887805 3.576604 2.977963 2.786162 3.042497 0.000000 1.911754 2.506230 2.259593 2.015596 3.891823 4.481538 4.478377 5.440432 2.960221 3.110604 4.321769 3.281809 3.187523 3.617453 0.975832 0.000000 2.798832 3.457975 3.191243 3.745557 6.739203 0.964057 6.079371 6.900043 3.663753 3.173198 5.696748 3.309613 5.823914 5.941170 4.210800 3.645795 0.000000 1.861278 2.480096 2.379256 3.556191 6.186662 1.562555 5.995482 6.875238 3.746238 3.314352 5.707378 3.548185 5.321541 5.586481 3.683753 2.963744 0.979465 0.000000 3.563910 4.494755 3.229342 2.915213 5.061982 3.535081 3.740133 4.421095 2.508621 1.466719 3.562037 2.896478 4.117378 3.914998 3.781141 3.697165 2.814007 3.016013 0.000000 3.211815 4.086878 2.641928 3.137541 4.442625 3.884020 3.698032 4.404850 3.014952 2.049517 3.755254 3.566413 3.537890 3.491618 3.667292 3.505012 3.202719 3.135174 0.976376 0.000000 3.252354 4.136811 3.095952 3.242220 5.738023 2.573256 4.641054 5.357861 2.897766 1.979365 4.383998 2.984932 4.789548 4.711015 4.016942 3.736332 1.921238 2.274166 0.975634 1.562007 0.000000 2.767083 3.361171 1.832583 3.785575 3.434289 4.818218 4.212449 4.957134 4.144068 3.458689 4.569644 4.812391 2.737752 3.186284 3.573621 3.252234 4.206559 3.696770 2.827429 1.890061 3.177751 0.000000 3.475114 3.917325 2.496342 4.733971 3.837796 5.362765 4.814369 5.451299 5.040862 4.290943 5.280254 5.715094 3.307508 3.768516 4.506928 4.165177 4.870477 4.383985 3.464991 2.491737 3.797105 0.964221 0.000000 3.191353 3.777923 2.361604 3.543635 2.454954 5.537342 3.585578 4.329466 4.004214 3.492711 4.057321 4.804736 1.783721 2.316790 3.213902 3.118789 4.823129 4.297389 3.216745 2.361484 3.744309 0.984431 1.567269 0.000000 4.427189 5.180161 4.921977 2.949966 6.991640 3.484178 5.510332 6.253142 2.554532 2.859597 4.759095 1.582063 6.095298 5.907567 3.936782 3.935556 2.802319 3.256177 3.666858 4.408939 3.317611 5.683995 6.557240 5.877569 0.000000 5.312657 6.017452 5.847433 3.820188 7.896788 3.989824 6.251490 6.931644 3.356150 3.705556 5.435791 2.348215 7.010216 6.777672 4.814058 4.838507 3.474696 4.028326 4.483655 5.284917 4.101056 6.628503 7.488405 6.831299 0.961796 0.000000 3.907939 4.624674 4.427807 3.253382 7.083657 2.518606 5.854890 6.635662 2.957073 2.956705 5.209364 2.151202 6.163495 6.081181 4.076849 3.849849 1.904379 2.466934 3.388221 4.081408 2.809409 5.325877 6.145479 5.670849 0.974991 1.582532 0.000000 3.158641 3.744423 3.066568 2.003968 2.506851 5.731389 3.359036 4.281339 2.956333 3.199943 3.405646 3.651268 1.873419 2.271191 0.977000 1.562616 4.835874 4.270836 3.947606 3.637770 4.349690 3.203605 4.065891 2.616953 4.777928 5.673836 4.896745 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:-.9217,2.1849,.8638;-1.0758,2.9979,1.3593;-.2062,2.3698,.218;.0654,-1.0784,.9325;3.735,.7337,.928;-3.5905,1.2245,-.9393;2.6367,-1.9131,-.6071;3.2512,-2.4752,-1.0905;-.23,-1.7248,.1588;-.2669,-1.1218,-.6978;1.8746,-2.4594,-.3766;-1.1921,-1.977,.3384;2.873,.5062,.5615;2.9573,-.3797,.1373;.484,-.0577,1.8796;-.062,.7451,1.7818;-2.831,.7444,-.5898;-2.3496,1.36,.0006;-.4462,-.1527,-1.7841;.165,.6054,-1.7131;-1.3462,.2111,-1.6861;1.162,2.0179,-.9493;1.5358,2.6793,-1.5431;1.9148,1.5966,-.4752;-2.7571,-1.829,.5172;-3.4768,-2.4641,.5772;-3.0934,-.9867,.1593;1.403,.2104,1.6846; 0.9253163 0.6298510 0.5074662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.82D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661617523830 -688.661617524 1 6.864461898988e+02 -2.876982933270e+03 8.710222638172e+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. PT1575.400S Tue Aug 1 12:28:42 2023 -19.31125 -19.28688 -19.28516 -19.28042 -19.28001 -19.27439 -19.27043 -19.27023 -19.26930 -1.21921 -1.18241 -1.17450 -1.16918 -1.16774 -1.16066 -1.15921 -1.15356 -1.15081 -0.71908 -0.70802 -0.70442 -0.70064 -0.69520 -0.69033 -0.68683 -0.68371 -0.68043 -0.67854 -0.59189 -0.58541 -0.56672 -0.55937 -0.55205 -0.54302 -0.53577 -0.52833 -0.51809 -0.48598 -0.48225 -0.47923 -0.47662 -0.46944 -0.46578 -0.46538 -0.46381 -0.13894 -0.11036 -0.10067 -0.08246 -0.07562 -0.07139 -0.04733 -0.03543 -0.02248 -0.01941 -0.01436 -0.00070 0.00205 0.00785 0.01503 0.02133 0.02570 0.02830 0.03778 0.04496 0.05100 0.05634 0.05904 0.06633 0.07358 0.08141 0.09154 0.09347 0.09714 0.10616 0.11287 0.11388 0.11741 0.12148 0.12563 0.12818 0.13329 0.13544 0.14535 0.15076 0.15971 0.16613 0.17650 0.19024 0.20148 0.20998 0.22121 0.22876 0.26636 0.28270 0.29565 0.30994 0.31665 0.32364 0.35950 0.36987 0.37834 0.38257 0.39595 0.40075 0.40892 0.41722 0.42722 0.42852 0.44321 0.46240 0.46427 0.46821 0.48145 0.49809 0.50707 0.53156 0.54339 0.55310 0.75079 0.76873 0.77747 0.78861 0.80670 0.82003 0.83182 0.84519 0.85929 0.86389 0.87507 0.88204 0.89173 0.89944 0.90115 0.90389 0.91122 0.92042 0.92288 0.93563 0.94080 0.94650 0.96916 0.98163 0.98806 1.00031 1.01466 1.05467 1.07891 1.11078 1.11804 1.13330 1.13961 1.14325 1.14996 1.16277 1.17852 1.19741 1.20706 1.23290 1.24806 1.25380 1.27607 1.28458 1.29798 1.32398 1.33355 1.35475 1.37107 1.38810 1.39280 1.40817 1.42714 1.43795 1.44542 1.45690 1.46031 1.46692 1.46881 1.50123 1.51166 1.52297 1.54394 1.57731 1.59649 1.61908 1.62380 1.64754 1.66254 1.66866 1.68314 1.71258 1.77956 1.86607 1.88160 1.88545 1.89166 1.89685 1.89960 2.00771 2.03019 2.04990 2.06244 2.08833 2.10135 2.12730 2.15036 2.16211 2.18300 2.19161 2.20832 2.22519 2.29194 2.33105 2.33299 2.37315 2.38192 2.39844 2.40187 2.46624 2.48260 2.50461 2.51058 2.52670 2.52778 2.58814 2.64083 2.64994 2.68178 2.72718 2.73922 2.76132 2.92678 2.92926 2.94358 2.95866 2.95981 2.96425 2.98475 2.98993 3.00065 3.00661 3.01121 3.01603 3.03153 3.05538 3.06670 3.07303 3.13601 3.13912 3.14632 3.16620 3.16942 3.18553 3.18945 3.19621 3.20274 3.23065 3.40030 3.53575 3.53866 3.55841 3.57278 3.57878 3.58583 3.59763 3.61696 3.68941 3.74102 3.74835 3.75218 3.75599 3.76584 3.77672 3.78800 3.79978 3.83930 4.81173 4.81238 4.83218 4.86317 4.86591 4.87480 4.88601 4.89806 5.07607 5.19789 5.20192 5.24279 5.25946 5.29438 5.31190 5.33249 5.35306 5.49077 5.49558 5.50426 5.50555 5.51408 5.52673 5.54513 5.55735 5.59127 5.64910 49.72703 49.74069 49.74724 49.75549 49.76228 49.77017 49.77916 49.80485 49.82608 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 -0.686005 0.333144 0.363612 0.485956 0.338534 0.334189 -0.642206 0.342215 -0.714453 0.462597 0.320988 0.489045 -0.730619 0.409150 -0.600263 0.335840 -0.682659 0.356221 -0.583885 0.340949 0.327789 -0.711168 0.340621 0.383051 -0.664667 0.350585 0.362628 0.338813 1.00000 0.3283 2.4756 -0.7652 2.6119 -9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445 21.5310 5.3954 -26.9264 -1.0628 -0.8964 1.3445 -3.4004 13.7070 -5.0523 -1.1229 -17.1728 -10.2191 7.2614 21.1702 -5.1686 10.9673 -670.0391 -563.4519 -474.5678 19.2419 42.0980 -17.9618 26.3847 -8.4660 0.3752 -145.9402 -257.4059 -157.4117 8.9443 -77.7696 -9.1479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF10 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616175 RMSD=1.698e-09 Dipole=-0.2589657,-0.9931001,-0.0516399 Quadrupole=3.3360192,3.881063,-7.2170822,-6.1712718,15.9994061,2.3272788 PG=C01 [X(H19O9)] 0 -0.679372394 -1.4954145165 -1.910307266 0 -0.6805587542 -2.0823651179 -2.6755817545 0 -0.5107613837 -2.0506658219 -1.1188820605 0 0.7888977715 1.1312561944 -0.3063015512 0 3.3634676124 -1.8531461703 0.7956965592 0 -3.6481806967 -0.0054978809 -1.3982826579 0 2.1328914529 0.6545470603 2.4586734524 0 2.4596361911 0.8481721964 3.3435947656 0 0.2401225215 1.6752072855 0.4055396457 0 -0.3944404167 0.9710849712 0.853166964 0 1.7620415423 1.4741951067 2.1081337597 0 -0.3772844416 2.2897576148 -0.1070709408 0 2.5109219116 -1.4048643234 0.7585098649 0 2.5111632189 -0.7121263953 1.459939088 0 1.4612694034 0.2358324245 -1.2337355298 0 0.8117774557 -0.3161380674 -1.7088539828 0 -2.7484588171 0.2244868004 -1.1394124824 0 -2.1490752596 -0.3950628329 -1.6044392744 0 -1.3450573738 -0.0598387522 1.2830360687 0 -0.9650229707 -0.9583431713 1.2433757993 0 -2.0799779022 -0.0448190874 0.6415314556 0 -0.0115110123 -2.4567809836 0.5969792292 0 -0.1799192427 -3.3116205531 1.0100285476 0 0.9422147339 -2.2534526077 0.7317690697 0 -1.5554647032 2.7587121522 -1.0530609637 0 -1.9719071206 3.6104578861 -1.2147913145 0 -2.1928856992 2.0435512892 -1.2342996835 0 2.0323658632 -0.3805712416 -0.7353132071 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:-.6794,-1.4954,-1.9103;-.6806,-2.0824,-2.6756;-.5108,-2.0507,-1.1189;.7889,1.1313,-.3063;3.3635,-1.8531,.7957;-3.6482,-.0055,-1.3983;2.1329,.6545,2.4587;2.4596,.8482,3.3436;.2401,1.6752,.4055;-.3944,.9711,.8532;1.762,1.4742,2.1081;-.3773,2.2898,-.1071;2.5109,-1.4049,.7585;2.5112,-.7121,1.4599;1.4613,.2358,-1.2337;.8118,-.3161,-1.7089;-2.7485,.2245,-1.1394;-2.1491,-.3951,-1.6044;-1.3451,-.0598,1.283;-.965,-.9583,1.2434;-2.08,-.0448,.6415;-.0115,-2.4568,.597;-.1799,-3.3116,1.01;.9422,-2.2535,.7318;-1.5555,2.7587,-1.0531;-1.9719,3.6105,-1.2148;-2.1929,2.0436,-1.2343;2.0324,-.3806,-.7353; 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/ CONF10 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 45 630.8802190585 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) -0.0273570288 0.000000 0.964447 0.000000 0.981370 1.566253 0.000000 3.409993 4.254427 3.531859 0.000000 4.878010 5.334460 4.326000 4.092611 0.000000 3.360929 3.840788 3.755553 4.708747 7.575656 0.000000 5.623091 6.462721 5.206340 3.111054 3.250898 6.980871 0.000000 6.553569 7.394549 6.094278 4.024083 3.821756 7.779433 0.962984 0.000000 4.032550 4.945737 4.095097 1.050597 4.728296 4.604068 2.973160 3.773910 0.000000 3.715050 4.675199 3.610192 1.664425 4.701219 4.075483 3.010856 3.789867 1.048250 0.000000 5.561201 6.441999 5.291872 2.625664 3.918961 6.614753 0.965521 1.550776 2.292481 2.545285 0.000000 4.203623 5.079831 4.458795 1.655838 5.654367 4.199308 3.944356 4.693973 1.010759 1.631333 3.185748 0.000000 4.160380 4.736828 3.615554 3.245165 0.963937 6.674169 2.697154 3.429500 3.842910 3.754361 3.266694 4.768773 0.000000 4.706551 5.400664 4.192140 3.079588 1.571486 6.826879 1.734461 2.446497 3.459588 3.412317 2.400279 4.450838 0.985844 0.000000 2.835015 3.469926 3.021617 1.453960 3.478618 5.117792 3.776279 4.724791 2.500045 2.887805 3.576604 2.977963 2.786162 3.042497 0.000000 1.911754 2.506230 2.259593 2.015596 3.891823 4.481538 4.478377 5.440432 2.960221 3.110604 4.321769 3.281809 3.187523 3.617453 0.975832 0.000000 2.798832 3.457975 3.191243 3.745557 6.739203 0.964057 6.079371 6.900043 3.663753 3.173198 5.696748 3.309613 5.823914 5.941170 4.210800 3.645795 0.000000 1.861278 2.480096 2.379256 3.556191 6.186662 1.562555 5.995482 6.875238 3.746238 3.314352 5.707378 3.548185 5.321541 5.586481 3.683753 2.963744 0.979465 0.000000 3.563910 4.494755 3.229342 2.915213 5.061982 3.535081 3.740133 4.421095 2.508621 1.466719 3.562037 2.896478 4.117378 3.914998 3.781141 3.697165 2.814007 3.016013 0.000000 3.211815 4.086878 2.641928 3.137541 4.442625 3.884020 3.698032 4.404850 3.014952 2.049517 3.755254 3.566413 3.537890 3.491618 3.667292 3.505012 3.202719 3.135174 0.976376 0.000000 3.252354 4.136811 3.095952 3.242220 5.738023 2.573256 4.641054 5.357861 2.897766 1.979365 4.383998 2.984932 4.789548 4.711015 4.016942 3.736332 1.921238 2.274166 0.975634 1.562007 0.000000 2.767083 3.361171 1.832583 3.785575 3.434289 4.818218 4.212449 4.957134 4.144068 3.458689 4.569644 4.812391 2.737752 3.186284 3.573621 3.252234 4.206559 3.696770 2.827429 1.890061 3.177751 0.000000 3.475114 3.917325 2.496342 4.733971 3.837796 5.362765 4.814369 5.451299 5.040862 4.290943 5.280254 5.715094 3.307508 3.768516 4.506928 4.165177 4.870477 4.383985 3.464991 2.491737 3.797105 0.964221 0.000000 3.191353 3.777923 2.361604 3.543635 2.454954 5.537342 3.585578 4.329466 4.004214 3.492711 4.057321 4.804736 1.783721 2.316790 3.213902 3.118789 4.823129 4.297389 3.216745 2.361484 3.744309 0.984431 1.567269 0.000000 4.427189 5.180161 4.921977 2.949966 6.991640 3.484178 5.510332 6.253142 2.554532 2.859597 4.759095 1.582063 6.095298 5.907567 3.936782 3.935556 2.802319 3.256177 3.666858 4.408939 3.317611 5.683995 6.557240 5.877569 0.000000 5.312657 6.017452 5.847433 3.820188 7.896788 3.989824 6.251490 6.931644 3.356150 3.705556 5.435791 2.348215 7.010216 6.777672 4.814058 4.838507 3.474696 4.028326 4.483655 5.284917 4.101056 6.628503 7.488405 6.831299 0.961796 0.000000 3.907939 4.624674 4.427807 3.253382 7.083657 2.518606 5.854890 6.635662 2.957073 2.956705 5.209364 2.151202 6.163495 6.081181 4.076849 3.849849 1.904379 2.466934 3.388221 4.081408 2.809409 5.325877 6.145479 5.670849 0.974991 1.582532 0.000000 3.158641 3.744423 3.066568 2.003968 2.506851 5.731389 3.359036 4.281339 2.956333 3.199943 3.405646 3.651268 1.873419 2.271191 0.977000 1.562616 4.835874 4.270836 3.947606 3.637770 4.349690 3.203605 4.065891 2.616953 4.777928 5.673836 4.896745 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:-.9217,2.1849,.8638;-1.0758,2.9979,1.3593;-.2062,2.3698,.218;.0654,-1.0784,.9325;3.735,.7337,.928;-3.5905,1.2245,-.9393;2.6367,-1.9131,-.6071;3.2512,-2.4752,-1.0905;-.23,-1.7248,.1588;-.2669,-1.1218,-.6978;1.8746,-2.4594,-.3766;-1.1921,-1.977,.3384;2.873,.5062,.5615;2.9573,-.3797,.1373;.484,-.0577,1.8796;-.062,.7451,1.7818;-2.831,.7444,-.5898;-2.3496,1.36,.0006;-.4462,-.1527,-1.7841;.165,.6054,-1.7131;-1.3462,.2111,-1.6861;1.162,2.0179,-.9493;1.5358,2.6793,-1.5431;1.9148,1.5966,-.4752;-2.7571,-1.829,.5172;-3.4768,-2.4641,.5772;-3.0934,-.9867,.1593;1.403,.2104,1.6846; 0.9253163 0.6298510 0.5074662 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= 9.91D-05 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669359440759 -688.687911698425 -0.018552257665 -688.688006589261 -0.000094890836 -688.688054266908 -0.000047677647 -688.688064472692 -0.000010205784 -688.688064664970 -0.000000192278 -688.688064725567 -0.000000060597 -688.688064727766 -0.000000002198 -688.688064727845 -0.000000000079 -688.688064728 9 6.863769445649e+02 -2.877020696210e+03 8.711028248874e+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. PT1390.600S Tue Aug 1 12:31:36 2023 -19.31120 -19.28540 -19.28386 -19.27968 -19.27890 -19.27441 -19.27069 -19.27063 -19.26960 -1.21827 -1.18047 -1.17289 -1.16760 -1.16616 -1.15953 -1.15826 -1.15217 -1.14973 -0.71812 -0.70725 -0.70232 -0.69889 -0.69366 -0.68863 -0.68562 -0.68269 -0.67948 -0.67744 -0.59211 -0.58470 -0.56623 -0.55911 -0.55175 -0.54327 -0.53588 -0.52834 -0.51844 -0.48537 -0.48161 -0.47887 -0.47621 -0.47046 -0.46677 -0.46631 -0.46479 -0.13930 -0.11105 -0.10157 -0.08315 -0.07664 -0.07237 -0.04863 -0.03627 -0.02345 -0.01916 -0.01440 -0.00118 0.00168 0.00711 0.01319 0.01974 0.02368 0.02648 0.03515 0.04231 0.04935 0.05452 0.05688 0.06422 0.06992 0.07927 0.08772 0.08891 0.09351 0.10332 0.10975 0.11043 0.11498 0.11911 0.12300 0.12522 0.12874 0.13311 0.14152 0.14770 0.15542 0.16076 0.17053 0.18123 0.19255 0.20362 0.21358 0.22110 0.24785 0.26355 0.27905 0.28718 0.29935 0.31401 0.33550 0.33787 0.34120 0.34444 0.35986 0.36565 0.37839 0.38358 0.38638 0.39397 0.39842 0.41084 0.42456 0.42761 0.43467 0.44065 0.44583 0.45981 0.47987 0.48975 0.49449 0.50441 0.50790 0.51754 0.52898 0.53488 0.55242 0.55405 0.56624 0.57498 0.58833 0.59781 0.60447 0.62112 0.63186 0.64851 0.65087 0.66867 0.67603 0.68654 0.69301 0.70229 0.71036 0.71942 0.72564 0.73807 0.74367 0.74892 0.75672 0.76125 0.76938 0.77435 0.78458 0.79017 0.79870 0.80391 0.81210 0.82504 0.82706 0.83441 0.84581 0.84794 0.86094 0.86786 0.86980 0.88701 0.89330 0.89950 0.90416 0.92028 0.92846 0.93651 0.95027 0.95610 0.96202 0.97066 0.97293 0.98956 0.99562 1.00342 1.01267 1.01334 1.02800 1.03981 1.04055 1.04898 1.06364 1.07067 1.07709 1.08857 1.09540 1.11183 1.11584 1.12227 1.13609 1.14298 1.14770 1.16328 1.17261 1.18693 1.18983 1.19797 1.20703 1.21901 1.23072 1.24934 1.25059 1.25889 1.26759 1.27454 1.29087 1.29639 1.31917 1.33536 1.34116 1.36230 1.37257 1.38412 1.39263 1.39717 1.41549 1.42671 1.43581 1.45096 1.46157 1.47013 1.47407 1.48812 1.50585 1.52246 1.53965 1.57331 1.58364 1.58862 1.61937 1.63777 1.65309 1.67533 1.68637 1.70779 1.73716 1.78471 1.79156 1.80263 1.86973 1.88935 1.89124 1.93270 1.96248 1.97097 2.00913 2.02051 2.05935 2.07327 2.09519 2.10490 2.14758 2.19663 2.55884 2.56137 2.57190 2.57929 2.60140 2.60392 2.62366 2.64273 2.65516 2.66294 2.68037 2.70177 2.75719 2.77992 2.82975 2.84477 2.86940 2.88928 2.91382 2.94569 3.00413 3.01758 3.03645 3.04629 3.05640 3.06969 3.09586 3.10850 3.12007 3.13215 3.14333 3.16270 3.16449 3.16646 3.17607 3.19667 3.20961 3.21928 3.23254 3.23841 3.24849 3.26210 3.27292 3.28007 3.29182 3.29462 3.30497 3.30860 3.31331 3.32077 3.32657 3.33040 3.34091 3.35492 3.36990 3.37240 3.39218 3.39622 3.40096 3.40568 3.40798 3.42992 3.45149 3.48180 3.61550 3.63484 3.65151 3.67097 3.70187 3.70436 3.74548 3.76420 3.77183 3.84122 3.85342 3.86693 3.87155 3.88592 3.90424 3.91012 3.93144 3.95878 3.97079 3.98090 4.01296 4.02712 4.03796 4.04393 4.07965 4.10114 4.12397 4.14953 4.17587 4.19363 4.20152 4.22592 4.23874 4.24640 4.25879 4.26654 4.28701 4.29916 4.45984 4.47387 4.48074 4.49039 4.49646 4.50956 4.52454 4.55316 4.58453 4.64918 4.65903 4.67566 4.67687 4.68815 4.70839 4.72107 4.72633 4.76338 4.78982 4.88968 4.91067 4.92957 4.97299 4.97898 4.98182 4.99066 5.00540 5.01790 5.02041 5.03272 5.04730 5.05562 5.06307 5.08627 5.09386 5.10368 5.11164 5.13008 5.13203 5.13391 5.15296 5.15566 5.17152 5.17996 5.18804 5.20237 5.20561 5.21427 5.21940 5.23554 5.25259 5.25674 5.27133 5.28232 5.29132 5.30624 5.31605 5.32321 5.32948 5.33740 5.36378 5.38531 5.39166 5.41805 5.42232 5.42716 5.43613 5.44309 5.44873 5.45781 5.46239 5.47384 5.48320 5.49471 5.51653 5.53294 5.56223 5.58367 5.60253 5.62158 5.62493 5.63053 5.63326 5.63918 5.65433 5.66539 5.67304 5.68451 5.73756 5.76869 6.55594 6.61883 6.80876 6.81616 6.81953 6.82370 6.83959 6.84179 6.85469 6.86437 6.86796 6.88195 6.90037 6.90951 6.92028 6.92806 6.94084 6.99381 7.02875 14.20095 14.20510 14.21099 14.21586 14.21864 14.22543 14.23749 14.24176 14.25718 14.26228 14.27140 14.28210 14.28464 14.29066 14.29389 14.30286 14.31053 14.31587 14.32104 14.33462 14.33810 14.34289 14.34944 14.35440 14.35875 14.36402 14.38252 14.53175 14.53496 14.53665 14.54534 14.54890 14.54978 14.56141 14.57167 14.68668 14.76620 14.90134 14.90343 14.90436 14.91744 14.91912 14.92525 14.93858 14.95445 49.84094 49.85335 49.86294 49.87217 49.89422 49.90213 49.91123 49.94830 49.95113 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 -0.659091 0.290579 0.377854 0.595419 0.283366 0.287327 -0.523604 0.270988 -0.808529 0.580431 0.265452 0.473425 -0.687534 0.424703 -0.629187 0.327889 -0.641904 0.378022 -0.615283 0.325213 0.312679 -0.675454 0.293675 0.403946 -0.591711 0.268728 0.350328 0.322275 1.00000 0.3157 2.2702 -0.7068 2.3985 -10.1120 -25.9478 -57.0458 -0.8776 -0.9542 1.2460 20.9232 5.0874 -26.0106 -0.8776 -0.9542 1.2460 -2.7764 12.8622 -4.7014 -1.5715 -16.7904 -9.9861 6.9212 20.2782 -4.7734 10.9055 -680.8320 -567.2977 -467.9502 19.2918 42.1974 -15.0900 24.6924 -8.3978 0.1882 -149.6500 -256.0665 -156.9128 8.7815 -77.3693 -8.8342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF10 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6880647 RMSD=6.380e-09 Dipole=-0.2339748,-0.9131726,-0.0430014 Quadrupole=3.1924453,3.781346,-6.9737913,-6.0525217,15.4674342,2.1167071 PG=C01 [X(H19O9)] 0 -0.679372394 -1.4954145165 -1.910307266 0 -0.6805587542 -2.0823651179 -2.6755817545 0 -0.5107613837 -2.0506658219 -1.1188820605 0 0.7888977715 1.1312561944 -0.3063015512 0 3.3634676124 -1.8531461703 0.7956965592 0 -3.6481806967 -0.0054978809 -1.3982826579 0 2.1328914529 0.6545470603 2.4586734524 0 2.4596361911 0.8481721964 3.3435947656 0 0.2401225215 1.6752072855 0.4055396457 0 -0.3944404167 0.9710849712 0.853166964 0 1.7620415423 1.4741951067 2.1081337597 0 -0.3772844416 2.2897576148 -0.1070709408 0 2.5109219116 -1.4048643234 0.7585098649 0 2.5111632189 -0.7121263953 1.459939088 0 1.4612694034 0.2358324245 -1.2337355298 0 0.8117774557 -0.3161380674 -1.7088539828 0 -2.7484588171 0.2244868004 -1.1394124824 0 -2.1490752596 -0.3950628329 -1.6044392744 0 -1.3450573738 -0.0598387522 1.2830360687 0 -0.9650229707 -0.9583431713 1.2433757993 0 -2.0799779022 -0.0448190874 0.6415314556 0 -0.0115110123 -2.4567809836 0.5969792292 0 -0.1799192427 -3.3116205531 1.0100285476 0 0.9422147339 -2.2534526077 0.7317690697 0 -1.5554647032 2.7587121522 -1.0530609637 0 -1.9719071206 3.6104578861 -1.2147913145 0 -2.1928856992 2.0435512892 -1.2342996835 0 2.0323658632 -0.3805712416 -0.7353132071