Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF15 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8196,-1.7216,2.2711;2.2198,-1.5794,1.3904;1.8144,-2.6714,2.3996;-3.561,-.7078,.6281;-.8481,.732,-3.3141;.7235,-1.8916,-1.0094;-2.0761,1.8983,-.7413;-2.5921,1.2881,-.1756;-.5191,-.6442,1.3809;-.4678,-1.0855,.4943;-1.3983,2.248,-.145;.1963,-1.0667,1.9021;-.566,.5776,-2.4113;-1.1925,1.0883,-1.8212;-3.1579,.0601,1.0365;-2.3074,-.2567,1.3899;-.2383,-1.7897,-1.0206;-.4079,-1.0608,-1.6462;1.9257,1.1279,-1.0961;1.4973,1.5508,-.3294;1.1998,1.0258,-1.7335;.24,1.8798,.983;.4606,2.2934,1.8192;-.0305,.9486,1.1888;2.5656,-1.3002,-.3616;3.4223,-1.5189,-.732;2.3794,-.3546,-.6266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211442/Gau-6534.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211442/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF15 #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 9Agua-solo CONF15 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 5 6 7 7 7 8 9 9 9 9 10 13 13 13 15 17 19 19 19 20 22 22 25 25 2 3 12 25 15 13 17 8 11 14 15 10 12 16 24 17 14 18 21 16 18 20 21 27 22 23 24 26 27 0.9778 0.9585 1.7889 1.8075 0.9586 0.9584 0.9672 0.9791 0.9682 1.6134 1.8158 0.9917 0.9808 1.8298 1.6772 1.6862 1.0008 1.8151 1.9438 0.974 0.9755 0.9748 0.9714 1.6198 1.847 0.9586 0.9913 0.9586 0.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 10 10 10 12 12 16 1 5 5 5 14 14 18 4 4 8 9 6 6 10 13 20 20 21 19 13 20 20 23 2 2 26 1 1 1 7 7 7 9 9 9 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 21 22 22 22 25 25 25 3 12 12 11 14 14 12 16 24 16 24 24 9 14 18 21 18 21 21 8 16 16 15 10 18 18 17 21 27 27 22 19 23 24 24 26 27 27 105.495 97.6013 112.6721 103.7789 111.2535 102.1282 104.2286 98.5783 107.7618 143.2747 104.9143 94.8271 158.315 106.7935 124.6218 123.9678 105.465 104.205 88.9708 112.8547 105.1423 100.9604 156.9985 99.7266 105.0123 103.9065 163.7434 103.4934 106.9874 107.6552 159.2807 158.7246 122.6898 99.5505 106.6803 120.6803 111.5588 106.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 7 9 7 9 19 1 7 9 7 9 19 2 8 10 14 24 27 2 8 10 14 24 27 25 15 17 13 22 25 25 15 17 13 22 25 4 2 2 1 5 4 4 2 2 1 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.7471 175.7942 174.189 174.5297 174.9057 181.8066 176.3283 182.8863 182.747 180.0195 177.1395 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 3 3 12 12 2 3 8 8 8 11 11 11 11 11 14 14 12 12 16 16 24 24 10 16 24 10 12 24 10 10 12 12 16 16 5 14 21 5 14 18 4 8 6 10 21 27 20 27 20 20 21 21 19 19 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 17 17 19 19 19 19 19 19 19 19 20 20 25 25 25 25 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 12 12 12 16 16 16 22 22 22 22 22 22 18 18 18 21 21 21 16 16 18 18 20 20 21 21 25 25 25 25 22 22 26 27 26 27 9 9 5 18 21 5 18 21 4 16 4 16 6 18 6 18 6 18 1 1 1 15 15 15 20 23 20 23 20 23 17 17 17 19 19 19 9 9 13 13 22 22 13 13 2 26 2 26 23 24 -65.2123 166.3152 -178.7501 52.7774 -3.1241 -113.4794 114.5838 -21.1521 -112.7224 -136.3806 87.8835 -3.6868 -152.196 -42.3212 -47.0645 62.8102 -33.4329 -141.1066 174.6785 67.0047 76.2535 -31.4202 44.8854 171.5559 -68.2699 -45.2788 -173.4402 63.5263 -34.5363 -163.4884 75.8715 -53.0806 -134.7833 96.2646 178.4935 -57.7752 46.6835 177.0576 55.0595 -50.638 89.8152 -27.7172 -76.7137 27.5626 45.3182 -68.2245 -46.6113 66.4478 -5.2056 -140.8129 -114.9418 109.4508 153.7467 36.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 616.3147541747 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00194 0.00326 0.00432 0.00472 0.00534 0.00574 0.00704 0.00815 0.00911 0.01079 0.01354 0.01713 0.01929 0.02020 0.02346 0.02511 0.02666 0.03021 0.03338 0.03439 0.03694 0.03862 0.04131 0.04379 0.05133 0.05266 0.05397 0.05562 0.05828 0.05893 0.06056 0.06401 0.06638 0.06811 0.06949 0.07244 0.07436 0.08046 0.08211 0.08326 0.08854 0.09838 0.09972 0.10152 0.10429 0.10870 0.11282 0.11954 0.12063 0.13068 0.13505 0.14624 0.17373 0.18014 0.19108 0.20098 0.45518 0.46011 0.46684 0.47465 0.49679 0.50169 0.50621 0.51157 0.51377 0.51786 0.53313 0.54233 0.54693 0.55690 0.55807 0.55845 0.55871 0.56874 -5.30103210e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 1.85124 1.81622 3.47066 3.45349 1.81599 1.81707 1.83554 1.84887 1.83794 3.12560 3.49287 1.87521 1.84884 3.43131 3.25648 3.24435 1.88862 3.52694 3.58490 1.84845 1.84347 1.84396 1.84349 3.12781 3.54051 1.81752 1.87344 1.81748 1.88891 1.85851 1.77862 2.19752 1.80966 2.00836 1.81831 1.81051 1.76754 1.88544 2.46510 1.84208 1.64284 2.68692 1.86874 2.21733 2.18392 1.82890 1.79610 1.50398 2.20943 1.85941 1.79818 2.73951 1.78304 1.83879 1.86693 2.82483 1.81465 1.91109 1.91370 2.78759 2.81320 2.18709 1.75308 1.86841 2.12640 1.94899 1.85982 2.90841 2.85198 3.03940 2.98650 2.96424 3.00401 3.10242 2.99443 3.19493 3.22782 3.13820 3.07740 -0.79748 -3.04690 -3.08762 0.94614 -0.21740 -2.32425 1.96944 -0.46487 -1.99361 -2.38091 1.46796 -0.06078 -2.97573 -0.88363 -1.11152 0.98059 -0.60774 -2.51978 3.03603 1.12399 1.30992 -0.60212 0.85731 3.10432 -1.12355 -1.10896 2.91547 0.79895 -0.56355 -2.88839 1.35660 -0.96824 -2.35488 1.60346 -3.12410 -0.93504 0.85133 3.12852 0.99973 -0.82077 2.31316 -0.04280 -1.42947 0.45880 0.83223 -1.21166 -0.88964 1.15243 -0.03895 -2.45543 -1.98943 1.87729 2.73967 0.64992 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00026 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00009 0.00003 -0.00003 -0.00010 0.00011 -0.00018 0.00002 0.00011 0.00016 -0.00000 0.00000 0.00002 -0.00001 -0.00010 -0.00010 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00014 -0.00040 -0.00002 0.00012 -0.00019 0.00002 0.00023 0.00006 0.00011 -0.00009 -0.00035 0.00006 -0.00001 -0.00002 0.00012 0.00002 -0.00003 -0.00008 0.00036 0.00006 0.00017 0.00007 0.00001 0.00004 -0.00004 0.00010 -0.00012 0.00006 0.00010 0.00003 0.00003 -0.00006 -0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00025 -0.00018 -0.00006 0.00003 0.00007 0.00001 0.00003 -0.00012 0.00014 -0.00001 0.00008 -0.00003 -0.00035 -0.00042 0.00009 0.00002 0.00019 0.00028 -0.00002 0.00001 0.00009 -0.00010 -0.00007 0.00001 -0.00062 -0.00010 -0.00089 -0.00036 0.00007 0.00007 -0.00033 -0.00034 -0.00003 -0.00004 -0.00014 0.00051 -0.00018 0.00014 -0.00045 0.00015 -0.00003 0.00008 -0.00003 0.00008 -0.00019 -0.00008 -0.00025 -0.00026 -0.00032 0.00023 0.00019 0.00019 0.00064 0.00006 0.00039 0.00040 0.00020 0.00012 -0.00018 -0.00013 -0.00015 -0.00018 -0.00009 -0.00012 -0.00025 -0.00021 -0.00001 -0.00001 -0.00016 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00007 0.00002 0.00003 0.00010 0.00013 -0.00008 -0.00000 -0.00017 -0.00012 -0.00000 -0.00000 -0.00000 0.00002 0.00015 -0.00013 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00009 -0.00003 -0.00001 0.00004 0.00003 -0.00009 0.00002 -0.00022 0.00006 0.00002 0.00012 0.00003 0.00001 -0.00011 -0.00006 0.00009 0.00002 0.00009 0.00007 -0.00004 -0.00007 0.00002 0.00011 -0.00002 -0.00007 0.00000 -0.00008 0.00003 -0.00011 0.00006 0.00005 0.00002 -0.00009 -0.00001 0.00004 0.00004 -0.00002 0.00027 0.00012 0.00004 -0.00010 0.00004 0.00010 -0.00030 0.00018 -0.00022 0.00004 -0.00026 0.00005 -0.00023 -0.00014 -0.00025 -0.00015 -0.00032 -0.00019 0.00011 0.00015 0.00005 0.00010 0.00015 0.00005 -0.00004 -0.00013 0.00005 -0.00004 -0.00004 -0.00007 0.00001 -0.00001 -0.00009 -0.00011 0.00001 -0.00004 0.00028 -0.00008 0.00000 -0.00027 0.00008 0.00005 -0.00006 -0.00009 0.00008 0.00004 -0.00015 -0.00014 -0.00009 0.00024 0.00025 0.00014 0.00017 0.00016 -0.00005 0.00003 0.00006 0.00021 -0.00009 -0.00015 0.00019 0.00017 0.00030 0.00028 -0.00016 -0.00008 0.00000 -0.00000 0.00010 -0.00012 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 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0.00017 -0.00041 -0.00029 1.85124 1.81622 3.47076 3.45337 1.81599 1.81707 1.83554 1.84887 1.83795 3.12559 3.49285 1.87526 1.84885 3.43131 3.25672 3.24409 1.88864 3.52688 3.58494 1.84845 1.84348 1.84398 1.84350 3.12786 3.54029 1.81752 1.87343 1.81749 1.88891 1.85853 1.77868 2.19709 1.80963 2.00852 1.81815 1.81044 1.76779 1.88527 2.46527 1.84201 1.64262 2.68701 1.86874 2.21720 2.18398 1.82900 1.79609 1.50399 2.20986 1.85943 1.79828 2.73959 1.78315 1.83880 1.86682 2.82493 1.81446 1.91118 1.91369 2.78768 2.81328 2.18704 1.75298 1.86841 2.12643 1.94908 1.85979 2.90844 2.85192 3.03938 2.98644 2.96434 3.00411 3.10214 2.99449 3.19485 3.22784 3.13802 3.07743 -0.79806 -3.04746 -3.08778 0.94601 -0.21753 -2.32415 1.96953 -0.46471 -1.99346 -2.38091 1.46804 -0.06071 -2.97640 -0.88386 -1.11235 0.98019 -0.60771 -2.51978 3.03571 1.12363 1.30980 -0.60228 0.85717 3.10480 -1.12344 -1.10890 2.91502 0.79883 -0.56350 -2.88826 1.35651 -0.96825 -2.35500 1.60342 -3.12450 -0.93543 0.85093 3.12900 1.00017 -0.82044 2.31398 -0.04258 -1.42913 0.45923 0.83249 -1.21133 -0.88992 1.15215 -0.03891 -2.45543 -1.98921 1.87746 2.73926 0.64963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001610 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.639272e-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 1 1 1 2 4 5 6 7 7 7 8 9 9 9 9 10 13 13 13 15 17 19 19 19 20 22 22 25 25 2 3 12 25 15 13 17 8 11 14 15 10 12 16 24 17 14 18 21 16 18 20 21 27 22 23 24 26 27 0.9796 0.9611 1.8366 1.8275 0.961 0.9616 0.9713 0.9784 0.9726 1.654 1.8483 0.9923 0.9784 1.8158 1.7233 1.7168 0.9994 1.8664 1.897 0.9782 0.9755 0.9758 0.9755 1.6552 1.8736 0.9618 0.9914 0.9618 0.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 10 10 10 12 12 16 1 5 5 5 14 14 18 4 4 8 9 6 6 10 13 20 20 21 19 13 20 20 23 2 2 26 1 1 1 7 7 7 9 9 9 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 21 22 22 22 25 25 25 3 12 12 11 14 14 12 16 24 16 24 24 9 14 18 21 18 21 21 8 16 16 15 10 18 18 17 21 27 27 22 19 23 24 24 26 27 27 106.485 101.9077 125.9085 103.6859 115.0708 104.1815 103.7348 101.2727 108.0275 141.2398 105.5437 94.128 153.949 107.0707 127.0439 125.1293 104.7883 102.909 86.1718 126.591 106.5361 103.0281 156.9623 102.1606 105.3547 106.967 161.8508 103.9721 109.4973 109.6468 159.7169 161.1844 125.3107 100.4442 107.0521 121.8337 111.6691 106.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 7 9 7 9 19 1 7 9 7 9 2 8 10 14 24 27 2 8 10 14 24 25 15 17 13 22 25 25 15 17 13 22 4 2 2 1 5 4 4 2 2 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.4061 174.145 171.1141 169.8383 172.1169 177.7553 171.5683 183.0561 184.9404 179.8056 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 3 3 12 12 2 3 8 8 8 11 11 11 11 11 14 14 12 12 16 16 24 24 10 16 24 10 12 24 10 10 12 12 16 16 5 14 21 5 14 18 4 8 6 10 21 27 20 27 20 20 21 21 19 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 17 17 19 19 19 19 19 19 19 19 20 25 25 25 25 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 12 12 12 16 16 16 22 22 22 22 22 22 18 18 18 21 21 21 16 16 18 18 20 20 21 21 25 25 25 25 22 26 27 26 27 9 9 5 18 21 5 18 21 4 16 4 16 6 18 6 18 6 18 1 1 1 15 15 15 20 23 20 23 20 23 17 17 17 19 19 19 9 9 13 13 22 22 13 13 2 26 2 26 23 -45.692 -174.5746 -176.9074 54.21 -12.456 -133.1695 112.8408 -26.6351 -114.2256 -136.416 84.1081 -3.4824 -170.497 -50.6282 -63.6853 56.1835 -34.8209 -144.3728 173.9516 64.3997 75.0529 -34.499 49.12 177.8647 -64.3745 -63.5387 167.0443 45.7767 -32.289 -165.4926 77.7277 -55.476 -134.925 91.8714 -178.998 -53.5736 48.7779 179.2513 57.2802 -47.0267 132.5345 -2.4523 -81.9027 26.2874 47.6831 -69.4232 -50.9728 66.0295 -2.2319 -140.6856 -113.9857 107.5606 156.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268547546 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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3.378877 4.306050 4.440213 3.538696 0.971326 4.117609 4.029808 2.704982 1.716834 4.243985 3.048748 2.809845 3.157612 4.211848 3.630655 0.000000 4.533956 4.023936 5.117930 4.520916 2.563238 1.548204 3.544420 3.629635 3.134119 2.208317 3.772827 3.655675 1.866375 2.331180 4.223214 3.814198 0.975525 0.000000 4.388584 3.712982 5.226534 6.322973 3.548862 3.172050 3.990126 4.567187 3.924317 3.607868 3.528972 4.150958 2.837941 3.159247 5.597567 5.102809 3.532006 3.167898 0.000000 4.183407 3.696047 5.099551 5.841507 3.892135 3.542739 3.518321 4.057409 3.462795 3.378010 2.876164 3.738527 3.095516 3.105268 5.035076 4.551796 3.755055 3.454707 0.975780 0.000000 4.890824 4.232003 5.707283 5.932784 2.573450 3.004664 3.437703 4.067561 3.963310 3.493642 3.193048 4.374887 1.897047 2.333393 5.266730 4.890069 3.166760 2.570868 0.975531 1.537361 0.000000 4.157300 4.099071 5.108479 4.688275 4.682599 4.321775 2.843130 3.102112 2.704746 3.106496 1.949977 3.147599 3.830160 3.345691 3.772213 3.351247 4.219934 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0.8840021 0.6338128 0.5177621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -9.37288435e-01 -2.10776194e-01 -4.77230362e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001882420 0.002430796 0.001428670 0.001692044 -0.000308835 -0.002625324 0.001023386 -0.003602501 0.001444194 -0.002451986 -0.003167491 -0.000450642 -0.000852287 0.000505385 -0.003318673 0.003849189 -0.000786411 -0.000231723 -0.000247611 0.000200416 -0.001352423 -0.001812986 -0.000255778 0.001503759 -0.001421914 0.001215250 0.001129223 -0.000261412 -0.001321198 -0.000255024 0.002320753 0.001661342 0.002432595 -0.000059675 -0.000146735 0.000830764 0.003261602 -0.001454930 0.001442653 -0.001393025 0.000946463 -0.000699404 -0.000895745 0.003796400 -0.001064531 0.002816701 -0.001797424 0.001519225 -0.001808971 -0.000976200 0.001300474 -0.000099180 0.001162592 -0.002339252 0.001495184 -0.000301024 -0.000118963 -0.001120517 0.001932756 0.001499067 -0.002594640 0.000125776 -0.002278863 -0.000463524 0.001540545 -0.004025889 0.000615493 0.001874744 0.002860950 -0.000600299 -0.001352455 0.001819199 -0.003222481 -0.002064909 0.001768290 0.003055837 -0.000974768 -0.001164933 0.001058485 0.001118195 -0.001053418 0.004025889 0.001797425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.287234194722 -688.287234671884 -0.000000477161 -688.287234674737 -0.000000002854 -688.287234676889 -0.000000002151 -688.287234677213 -0.000000000324 -688.287234677208 0.000000000005 -688.287234677 6 6.860747268428e+02 -2.852112056391e+03 8.658401633966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9741.400S Fri Sep 30 01:14:03 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.628895 0.371319 0.261299 0.256895 0.309484 0.309742 -0.646277 0.393968 -0.801153 0.374644 0.304881 0.417319 -0.782711 0.416686 -0.612728 0.345598 -0.620176 0.360658 -0.624708 0.354150 0.324758 -0.743537 0.296491 0.403128 -0.769621 0.305178 0.423610 -0.00000 -19.14019 -19.13997 -19.13566 -19.13261 -19.12488 -19.12354 -19.11924 -19.11629 -19.11411 -1.03750 -1.03027 -1.02615 -1.02224 -1.01632 -1.01195 -1.00467 -0.99726 -0.99669 -0.55855 -0.55645 -0.55174 -0.54839 -0.54330 -0.53106 -0.52742 -0.52632 -0.52071 -0.44801 -0.44079 -0.42431 -0.41216 -0.40877 -0.39163 -0.39015 -0.38425 -0.36220 -0.33862 -0.33707 -0.33345 -0.32892 -0.32656 -0.32305 -0.31904 -0.31162 -0.31081 -0.00540 0.02141 0.02917 0.03725 0.04679 0.07816 0.08968 0.09148 0.10264 0.10646 0.11311 0.12376 0.14250 0.14367 0.14858 0.15388 0.15712 0.16283 0.17099 0.17331 0.17419 0.18755 0.19610 0.20083 0.20929 0.21383 0.22282 0.22630 0.23077 0.23746 0.24134 0.24484 0.25427 0.26228 0.26394 0.26898 0.27224 0.27627 0.28595 0.29007 0.29243 0.29356 0.30349 0.31640 0.33045 0.34192 0.34962 0.36390 0.40680 0.42834 0.44389 0.45211 0.48367 0.49006 0.50114 0.51370 0.52529 0.53372 0.53947 0.54349 0.56425 0.57065 0.57691 0.58027 0.59023 0.60926 0.61689 0.62968 0.63596 0.65072 0.65803 0.67755 0.90524 0.91815 0.92924 0.94362 0.95723 0.97783 0.98648 0.99694 1.00023 1.01178 1.01769 1.03245 1.03946 1.04211 1.04404 1.05227 1.05997 1.07271 1.07899 1.08455 1.08919 1.09623 1.09939 1.10688 1.12769 1.13562 1.19607 1.21724 1.23158 1.25063 1.26495 1.27076 1.27816 1.29359 1.30824 1.32312 1.34600 1.35471 1.35778 1.37575 1.38299 1.39695 1.40092 1.41743 1.42501 1.44806 1.45688 1.47324 1.48289 1.50902 1.52046 1.53447 1.53661 1.56541 1.58274 1.58686 1.60422 1.61087 1.62397 1.65896 1.68318 1.69851 1.70616 1.71994 1.73893 1.74690 1.75399 1.79383 1.80642 1.82128 1.84223 1.87166 2.01545 2.02074 2.02338 2.03355 2.04490 2.15805 2.18702 2.21685 2.24033 2.26025 2.28869 2.30564 2.31365 2.33440 2.35261 2.37824 2.41401 2.42685 2.45951 2.47995 2.49766 2.50497 2.51589 2.62290 2.64747 2.65356 2.67376 2.69209 2.69822 2.72485 2.75065 2.76063 2.78899 2.81735 2.84763 2.88493 3.05841 3.06492 3.07322 3.08470 3.10848 3.11071 3.11815 3.12691 3.13462 3.13955 3.14668 3.15736 3.16415 3.18309 3.19205 3.19631 3.21299 3.21948 3.29959 3.30209 3.31009 3.31570 3.31873 3.33898 3.35582 3.36359 3.37294 3.66116 3.67974 3.70093 3.70679 3.71381 3.73842 3.74616 3.76117 3.76266 3.88635 3.89075 3.90043 3.91840 3.92274 3.92818 3.93126 3.94444 3.98099 4.97054 4.98463 4.99411 5.00128 5.00699 5.01622 5.04056 5.07189 5.09588 5.36742 5.38421 5.39972 5.40248 5.41342 5.44621 5.47016 5.48386 5.54181 5.63659 5.64282 5.65871 5.66390 5.67061 5.68232 5.68691 5.69950 5.72059 49.86093 49.87360 49.89679 49.89711 49.91797 49.92794 49.94380 49.95902 49.97298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.643029 0.368791 0.272757 0.272849 0.311007 0.307927 -0.626018 0.368271 -0.755012 0.371366 0.307212 0.395921 -0.767183 0.405698 -0.643169 0.351561 -0.614663 0.346501 -0.632246 0.351704 0.332294 -0.722318 0.296924 0.377054 -0.748872 0.305022 0.409651 -0.00000 -9.71894863e-01 7.12949528e-02 -3.07667965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4703 0.1812 -0.7820 2.5975 -54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708 1.7538 1.5837 -3.3375 -1.4760 -1.3534 2.8708 -87.6111 -6.7220 31.4254 0.1704 2.2676 -36.4163 20.6763 12.7854 -32.7102 0.3219 -1251.8513 -813.1734 -467.7799 15.6433 -15.3379 -77.7435 25.3430 -5.5425 27.4812 -298.6504 -302.9909 -211.5160 -36.8820 -17.9348 16.9282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2872347 4.965E-9 1.146E-5 0.2378375,-2.7686165,2.530779,-1.6373424,0.9908584,-0.817221 C01 [X(H18O9)] 0.7011028 -0.7411599 0.0588141 0.000007473 0.000005393 0.000009450 -0.000012678 -0.000003527 -0.000001563 -0.000010748 0.000001681 -0.000003037 0.000005538 -0.000003668 0.000013667 -0.000002445 -0.000005860 -0.000001680 0.000006561 -0.000002110 -0.000006227 -0.000004151 -0.000007279 -0.000021749 0.000004555 0.000003483 0.000013573 -0.000047505 -0.000000144 0.000032112 0.000015694 0.000003016 -0.000019780 0.000008565 0.000007603 0.000013220 0.000034226 -0.000016616 -0.000008381 0.000013027 -0.000004184 0.000008531 -0.000001467 0.000002839 -0.000004748 -0.000013663 0.000006585 -0.000012180 0.000001227 0.000001267 -0.000013888 -0.000004850 0.000002812 0.000011396 -0.000004271 0.000006425 0.000000332 0.000022218 0.000006952 0.000015844 -0.000016924 0.000000035 -0.000005662 -0.000018713 -0.000000825 -0.000001644 0.000005411 0.000003786 0.000000117 -0.000002319 -0.000000690 -0.000002670 0.000012195 0.000000467 -0.000010798 -0.000005378 0.000001427 0.000009423 0.000003618 0.000003077 -0.000006434 0.000004804 -0.000011946 -0.000007226 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7994,-1.758,2.2282;2.2191,-1.6637,1.3481;2.0318,-2.6338,2.5489;-3.8485,-.5291,1.0286;-.7567,.7861,-3.4325;.8275,-1.8678,-1.0347;-2.0288,1.8714,-.7697;-2.6042,1.2987,-.2237;-.5872,-.6964,1.3704;-.4934,-1.1073,.4721;-1.3544,2.1846,-.1428;.0983,-1.146,1.9043;-.5093,.6022,-2.5217;-1.1617,1.0839,-1.9375;-3.1808,.1572,1.1108;-2.3565,-.2885,1.3911;-.1387,-1.7745,-1.0695;-.3071,-1.0749,-1.7281;1.8786,1.1247,-1.0798;1.4447,1.5455,-.3138;1.1624,1.0346,-1.7361;.1763,1.8753,1.0251;.3469,2.3384,1.8506;-.0822,.9475,1.2602;2.6184,-1.3257,-.4029;3.478,-1.5394,-.7776;2.4294,-.3751,-.6477; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF15 gas EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7994,-1.758,2.2282;2.2191,-1.6637,1.3481;2.0318,-2.6338,2.5489;-3.8485,-.5292,1.0286;-.7567,.7861,-3.4325;.8275,-1.8678,-1.0347;-2.0288,1.8714,-.7697;-2.6042,1.2987,-.2237;-.5872,-.6964,1.3704;-.4934,-1.1073,.4721;-1.3544,2.1846,-.1428;.0983,-1.146,1.9043;-.5093,.6022,-2.5217;-1.1617,1.0839,-1.9375;-3.1808,.1572,1.1108;-2.3565,-.2885,1.3911;-.1387,-1.7745,-1.0695;-.3071,-1.0749,-1.7281;1.8786,1.1247,-1.0798;1.4447,1.5455,-.3138;1.1624,1.0346,-1.7361;.1763,1.8753,1.0251;.3469,2.3384,1.8506;-.0822,.9475,1.2602;2.6184,-1.3257,-.4029;3.478,-1.5394,-.7776;2.4294,-.3751,-.6477; Optimization 9Agua-solo CONF15 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 5 6 7 7 7 8 9 9 9 9 10 13 13 13 15 17 19 19 19 20 22 22 25 25 2 3 12 25 15 13 17 8 11 14 15 10 12 16 24 17 14 18 21 16 18 20 21 27 22 23 24 26 27 0.9796 0.9611 1.8366 1.8275 0.961 0.9616 0.9713 0.9784 0.9726 1.654 1.8483 0.9923 0.9784 1.8158 1.7233 1.7168 0.9994 1.8664 1.897 0.9782 0.9755 0.9758 0.9755 1.6552 1.8736 0.9618 0.9914 0.9618 0.9996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 10 10 10 12 12 16 1 5 5 5 14 14 18 4 4 8 9 6 6 10 13 20 20 21 19 13 20 20 23 2 2 26 1 1 1 7 7 7 9 9 9 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 21 22 22 22 25 25 25 3 12 12 11 14 14 12 16 24 16 24 24 9 14 18 21 18 21 21 8 16 16 15 10 18 18 17 21 27 27 22 19 23 24 24 26 27 27 106.485 101.9077 125.9085 103.6859 115.0708 104.1815 103.7348 101.2727 108.0275 141.2398 105.5437 94.128 153.949 107.0707 127.0439 125.1293 104.7883 102.909 86.1718 126.591 106.5361 103.0281 156.9623 102.1606 105.3547 106.967 161.8508 103.9721 109.4973 109.6468 159.7169 161.1844 125.3107 100.4442 107.0521 121.8337 111.6691 106.5597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 7 9 7 9 19 1 7 9 7 9 19 2 8 10 14 24 27 2 8 10 14 24 27 25 15 17 13 22 25 25 15 17 13 22 25 4 2 2 1 5 4 4 2 2 1 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.6399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.4061 174.145 171.1141 169.8383 172.1169 177.7553 171.5683 183.0561 184.9404 179.8056 176.3223 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 3 3 12 12 2 3 8 8 8 11 11 11 11 11 14 14 12 12 16 16 24 24 10 16 24 10 12 24 10 10 12 12 16 16 5 14 21 5 14 18 4 8 6 10 21 27 20 27 20 20 21 21 19 19 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 17 17 19 19 19 19 19 19 19 19 20 20 25 25 25 25 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 12 12 12 16 16 16 22 22 22 22 22 22 18 18 18 21 21 21 16 16 18 18 20 20 21 21 25 25 25 25 22 22 26 27 26 27 9 9 5 18 21 5 18 21 4 16 4 16 6 18 6 18 6 18 1 1 1 15 15 15 20 23 20 23 20 23 17 17 17 19 19 19 9 9 13 13 22 22 13 13 2 26 2 26 23 24 -45.692 -174.5746 -176.9074 54.21 -12.456 -133.1695 112.8408 -26.6351 -114.2256 -136.416 84.1081 -3.4824 -170.497 -50.6282 -63.6853 56.1835 -34.8209 -144.3728 173.9516 64.3997 75.0529 -34.499 49.12 177.8647 -64.3745 -63.5387 167.0443 45.7767 -32.289 -165.4926 77.7277 -55.476 -134.925 91.8714 -178.998 -53.5736 48.7779 179.2513 57.2802 -47.0267 132.5345 -2.4523 -81.9027 26.2874 47.6831 -69.4232 -50.9728 66.0295 -2.2319 -140.6856 -113.9857 107.5606 156.9713 37.2374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00044 0.00047 0.00053 0.00091 0.00164 0.00203 0.00222 0.00247 0.00273 0.00316 0.00369 0.00451 0.00608 0.00713 0.00763 0.00832 0.00889 0.00980 0.01002 0.01076 0.01080 0.01171 0.01229 0.01302 0.01405 0.01444 0.01534 0.01570 0.01662 0.01702 0.01738 0.01874 0.01989 0.02063 0.02108 0.02209 0.02334 0.02526 0.02589 0.02733 0.02848 0.02950 0.03095 0.03647 0.04278 0.04644 0.05267 0.06122 0.06628 0.06931 0.07256 0.07848 0.08066 0.08300 0.09318 0.10342 0.39699 0.40356 0.41493 0.42305 0.45513 0.46433 0.46610 0.47003 0.47675 0.48280 0.48808 0.49083 0.49223 0.54097 0.54126 0.54170 0.54317 0.54350 Angle between quadratic step and forces= 67.79 degrees. 1 2 3 0.00106838 0.00000171 0.00000000 0.00000182 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 1.85124 1.81622 3.47066 3.45349 1.81599 1.81707 1.83554 1.84887 1.83794 3.12560 3.49287 1.87521 1.84884 3.43131 3.25648 3.24435 1.88862 3.52694 3.58490 1.84845 1.84347 1.84396 1.84349 3.12781 3.54051 1.81752 1.87344 1.81748 1.88891 1.85851 1.77862 2.19752 1.80966 2.00836 1.81831 1.81051 1.76754 1.88544 2.46510 1.84208 1.64284 2.68692 1.86874 2.21733 2.18392 1.82890 1.79610 1.50398 2.20943 1.85941 1.79818 2.73951 1.78304 1.83879 1.86693 2.82483 1.81465 1.91109 1.91370 2.78759 2.81320 2.18709 1.75308 1.86841 2.12640 1.94899 1.85982 2.90841 2.85198 3.03940 2.98650 2.96424 3.00401 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0.00026 0.00018 -0.00029 0.00006 -0.00068 0.00123 -0.00034 -0.00048 0.00123 0.00005 -0.00080 0.00067 -0.00001 -0.00007 0.00021 0.00242 0.00001 0.00010 0.00041 0.00049 -0.00003 -0.00017 0.00035 -0.00009 0.00014 -0.00020 0.00035 -0.00016 0.00032 0.00000 -0.00001 0.00013 0.00019 -0.00008 0.00042 -0.00033 -0.00019 -0.00029 0.00022 0.00009 0.00006 -0.00030 -0.00042 0.00008 -0.00019 -0.00001 -0.00425 -0.00437 -0.00066 -0.00077 0.00149 0.00394 -0.00110 -0.00011 -0.00027 -0.00105 -0.00006 -0.00021 -0.00254 -0.00073 -0.00244 -0.00063 0.00064 0.00050 -0.00066 -0.00080 -0.00006 -0.00020 -0.00170 -0.00048 -0.00070 0.00003 -0.00107 -0.00078 -0.00002 -0.00044 -0.00075 -0.00117 0.00015 -0.00028 -0.00080 -0.00143 -0.00145 0.00097 0.00050 0.00046 0.00407 0.00106 0.00099 0.00145 0.00071 0.00093 -0.00002 0.00000 0.00011 -0.00011 0.00024 0.00002 -0.00060 -0.00079 0.00001 0.00001 -0.00103 0.00007 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00006 0.00012 -0.00022 0.00031 -0.00030 0.00000 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1.85124 1.81623 3.46963 3.45356 1.81597 1.81708 1.83554 1.84886 1.83797 3.12558 3.49284 1.87527 1.84897 3.43109 3.25679 3.24404 1.88862 3.52599 3.58486 1.84845 1.84351 1.84398 1.84351 3.12806 3.53969 1.81752 1.87344 1.81750 1.88888 1.85839 1.77817 2.19480 1.80959 2.00862 1.81849 1.81023 1.76760 1.88475 2.46633 1.84175 1.64237 2.68815 1.86878 2.21653 2.18459 1.82889 1.79603 1.50419 2.21185 1.85942 1.79828 2.73992 1.78353 1.83875 1.86675 2.82518 1.81456 1.91122 1.91349 2.78794 2.81304 2.18741 1.75309 1.86840 2.12653 1.94918 1.85973 2.90883 2.85165 3.03921 2.98622 2.96446 3.00410 3.10247 2.99413 3.19451 3.22790 3.13800 3.07740 -0.80173 -3.05127 -3.08827 0.94537 -0.21590 -2.32031 1.96834 -0.46499 -1.99388 -2.38196 1.46790 -0.06099 -2.97827 -0.88436 -1.11396 0.97996 -0.60710 -2.51928 3.03537 1.12318 1.30986 -0.60232 0.85560 3.10385 -1.12424 -1.10893 2.91440 0.79817 -0.56357 -2.88883 1.35586 -0.96941 -2.35474 1.60318 -3.12490 -0.93647 0.84988 3.12949 1.00023 -0.82031 2.31724 -0.04174 -1.42849 0.46026 0.83294 -1.21073 -0.88966 1.15243 -0.03884 -2.45554 -1.98918 1.87731 2.73907 0.64913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.006429 0.001069 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.283158e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.9361656214 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262341468 0.000000 0.979632 0.000000 0.961104 1.554910 0.000000 5.903167 6.181043 6.427942 0.000000 6.711926 6.140984 7.432878 5.584830 0.000000 3.406371 2.766993 3.857314 5.283372 3.911823 0.000000 6.067508 5.918334 6.913548 3.508234 3.144260 4.712736 0.000000 5.894709 5.874682 6.681663 2.541157 3.738010 4.739384 0.978379 0.000000 2.749342 2.968508 3.464345 3.283360 5.029347 3.026283 3.640231 3.254214 0.000000 2.960470 2.904312 3.608298 3.449698 4.347416 2.143261 3.573769 3.275488 0.992321 0.000000 5.577820 5.459156 6.475157 3.867425 3.624267 4.688090 0.972597 1.534096 3.343371 3.457743 0.000000 1.836593 2.252826 2.523350 4.089565 5.739812 3.112952 4.558423 4.220065 0.978366 1.550134 4.170574 0.000000 5.784690 5.249244 6.529880 5.003462 0.961553 3.177959 2.643628 3.186640 4.103764 3.447533 2.979456 4.797386 0.000000 5.847920 5.456664 6.644332 4.314913 1.577217 3.672141 1.653999 2.250412 3.800240 3.324788 2.114211 4.617335 0.999413 0.000000 5.451540 5.703670 6.085172 0.960981 5.187788 4.976986 2.793190 1.848346 2.742763 3.037946 3.002961 3.616754 4.530983 3.771968 0.000000 4.486803 4.778017 5.108604 1.554143 5.194363 4.303103 3.072716 2.277788 1.815771 2.232971 3.077859 2.650422 4.417645 3.793532 0.978160 0.000000 3.825132 3.378877 4.306050 4.440213 3.538696 0.971326 4.117609 4.029808 2.704982 1.716834 4.243985 3.048748 2.809845 3.157612 4.211848 3.630655 0.000000 4.533956 4.023936 5.117930 4.520916 2.563238 1.548204 3.544420 3.629635 3.134119 2.208317 3.772827 3.655675 1.866375 2.331180 4.223214 3.814198 0.975525 0.000000 4.388584 3.712982 5.226534 6.322973 3.548862 3.172050 3.990126 4.567187 3.924317 3.607868 3.528972 4.150958 2.837941 3.159247 5.597567 5.102809 3.532006 3.167898 0.000000 4.183407 3.696047 5.099551 5.841507 3.892135 3.542739 3.518321 4.057409 3.462795 3.378010 2.876164 3.738527 3.095516 3.105268 5.035076 4.551796 3.755055 3.454707 0.975780 0.000000 4.890824 4.232003 5.707283 5.932784 2.573450 3.004664 3.437703 4.067561 3.963310 3.493642 3.193048 4.374887 1.897047 2.333393 5.266730 4.890069 3.166760 2.570868 0.975531 1.537361 0.000000 4.157300 4.099071 5.108479 4.688275 4.682599 4.321775 2.843130 3.102112 2.704746 3.106496 1.949977 3.147599 3.830160 3.345691 3.772213 3.351247 4.219934 4.064144 2.809270 1.873558 3.050137 0.000000 4.362636 4.446830 5.296069 5.147787 5.615927 5.123268 3.567632 3.754057 3.211355 3.805160 2.625194 3.493633 4.781636 4.266118 4.213108 3.797364 5.067433 4.988506 3.522281 2.553112 3.902459 0.961792 0.000000 3.434777 3.481787 4.353803 4.052008 4.743681 3.744410 2.960223 2.947169 1.723257 2.238913 2.262074 2.197819 3.821565 3.377795 3.201316 2.591743 3.583382 3.615376 3.058123 2.272988 3.245706 0.991383 1.570700 0.000000 2.789370 1.827507 3.281449 6.671156 5.002949 1.974982 5.652584 5.847721 3.717101 3.239871 5.307790 3.421443 4.241323 4.738194 6.174251 5.389238 2.871878 3.221472 2.647592 3.103051 3.077010 4.271915 4.864443 3.902170 0.000000 3.449733 2.473650 3.788690 7.613171 5.512654 2.683116 6.477505 6.734682 4.674500 4.185763 6.133793 4.332395 4.850500 5.454754 7.126338 6.348980 3.636084 3.930190 3.122024 3.723741 3.592510 5.080510 5.634573 4.797209 0.961771 0.000000 3.252721 2.384939 3.934100 6.499599 4.388005 2.223463 4.993638 5.321545 3.643588 3.214427 4.596070 3.541266 3.619792 4.085131 5.903376 5.202744 2.954856 3.024097 1.655166 2.183994 2.185636 3.597088 4.235686 3.420197 0.999566 1.572303 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.706,1.9686,.2839;-2.8988,1.0235,.1129;-3.3747,2.473,-.1873;2.939,2.3889,-1.3909;1.5321,-3.0132,-1.2227;-1.4569,-.529,-1.6667;2.7783,-.6246,.3983;2.9223,.2444,-.0277;-.0093,1.6519,-.148;-.1614,.974,-.8565;2.2577,-.4088,1.1909;-.8944,2.0447,-.0084;1.1007,-2.2342,-.86;1.8143,-1.6687,-.4479;2.6813,2.0008,-.5504;1.714,2.1234,-.4721;-.5717,-.2675,-1.9692;.0046,-1.0292,-1.771;-.9157,-1.9507,1.1168;-.4461,-1.2781,1.6451;-.2472,-2.255,.4748;.62,.2082,2.051;.5789,.7156,2.867;.3627,.8203,1.3148;-2.833,-.7624,-.2694;-3.6262,-1.3059,-.292;-2.1764,-1.2406,.3131; 0.8840021 0.6338128 0.5177621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.287234677213 -688.287234677 1 6.860747277782e+02 -2.852112030823e+03 8.658401368933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.98D+01 1.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.66D+00 2.21D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.69D-02 1.65D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.66D-05 1.02D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.48D-08 2.61D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.01D-11 4.86D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.41D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.807 -0.352 80.427 -0.269 0.920 74.278 95.773 -0.863 94.206 -0.294 1.377 90.765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4276.600S Fri Sep 30 01:23:24 2022 -19.14019 -19.13997 -19.13566 -19.13261 -19.12488 -19.12354 -19.11924 -19.11629 -19.11411 -1.03750 -1.03027 -1.02615 -1.02224 -1.01632 -1.01195 -1.00467 -0.99726 -0.99669 -0.55855 -0.55645 -0.55174 -0.54839 -0.54330 -0.53106 -0.52742 -0.52632 -0.52071 -0.44801 -0.44079 -0.42431 -0.41216 -0.40877 -0.39163 -0.39015 -0.38425 -0.36220 -0.33862 -0.33707 -0.33345 -0.32892 -0.32656 -0.32305 -0.31904 -0.31162 -0.31081 -0.00540 0.02141 0.02917 0.03725 0.04679 0.07816 0.08968 0.09148 0.10264 0.10646 0.11311 0.12376 0.14250 0.14367 0.14858 0.15388 0.15712 0.16283 0.17099 0.17331 0.17419 0.18755 0.19610 0.20083 0.20929 0.21383 0.22282 0.22630 0.23077 0.23746 0.24134 0.24484 0.25427 0.26229 0.26394 0.26898 0.27224 0.27627 0.28595 0.29007 0.29243 0.29356 0.30349 0.31640 0.33045 0.34192 0.34962 0.36390 0.40680 0.42834 0.44389 0.45211 0.48367 0.49006 0.50114 0.51370 0.52529 0.53372 0.53947 0.54349 0.56425 0.57065 0.57691 0.58027 0.59023 0.60926 0.61689 0.62968 0.63596 0.65072 0.65803 0.67755 0.90524 0.91815 0.92924 0.94362 0.95723 0.97783 0.98648 0.99694 1.00023 1.01178 1.01769 1.03245 1.03946 1.04211 1.04404 1.05227 1.05997 1.07271 1.07899 1.08455 1.08919 1.09623 1.09939 1.10688 1.12769 1.13562 1.19607 1.21724 1.23158 1.25063 1.26495 1.27076 1.27816 1.29359 1.30824 1.32312 1.34600 1.35471 1.35778 1.37575 1.38299 1.39695 1.40092 1.41743 1.42501 1.44806 1.45688 1.47324 1.48289 1.50902 1.52046 1.53447 1.53661 1.56541 1.58274 1.58686 1.60422 1.61087 1.62397 1.65896 1.68318 1.69851 1.70616 1.71994 1.73893 1.74690 1.75399 1.79383 1.80642 1.82128 1.84223 1.87166 2.01545 2.02074 2.02338 2.03355 2.04490 2.15805 2.18702 2.21685 2.24033 2.26025 2.28869 2.30564 2.31365 2.33440 2.35261 2.37824 2.41401 2.42685 2.45951 2.47995 2.49766 2.50497 2.51589 2.62290 2.64747 2.65356 2.67376 2.69209 2.69822 2.72485 2.75065 2.76063 2.78899 2.81735 2.84763 2.88493 3.05841 3.06492 3.07322 3.08470 3.10848 3.11071 3.11815 3.12691 3.13462 3.13955 3.14668 3.15736 3.16415 3.18309 3.19205 3.19631 3.21299 3.21948 3.29959 3.30209 3.31009 3.31570 3.31873 3.33898 3.35582 3.36359 3.37294 3.66116 3.67974 3.70093 3.70679 3.71381 3.73842 3.74616 3.76117 3.76266 3.88635 3.89075 3.90043 3.91840 3.92274 3.92818 3.93126 3.94444 3.98099 4.97054 4.98463 4.99411 5.00128 5.00699 5.01622 5.04056 5.07189 5.09588 5.36742 5.38421 5.39972 5.40248 5.41342 5.44621 5.47016 5.48386 5.54181 5.63659 5.64282 5.65871 5.66390 5.67061 5.68232 5.68691 5.69950 5.72059 49.86093 49.87360 49.89679 49.89711 49.91797 49.92794 49.94380 49.95902 49.97298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.643029 0.368791 0.272757 0.272849 0.311007 0.307927 -0.626018 0.368271 -0.755012 0.371366 0.307212 0.395921 -0.767183 0.405698 -0.643169 0.351561 -0.614663 0.346501 -0.632246 0.351704 0.332294 -0.722318 0.296924 0.377054 -0.748872 0.305022 0.409651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.001480 0.049465 0.012274 -0.050478 -0.018758 0.039765 0.051752 -0.048341 -0.034199 0.00000 -9.71894957e-01 7.12946439e-02 -3.07668096e-01 8.48070970e+01 -3.51539818e-01 8.04272547e+01 -2.68709448e-01 9.20454159e-01 7.42778750e+01 -3.0968 -0.0008 -0.0003 0.0002 1.5382 6.1896 45.5300 47.3991 65.7517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5254 47.3952 65.7513 71.8701 75.1601 86.3540 94.3270 106.7991 164.2621 172.6502 173.9629 181.7510 194.0679 202.3566 216.5013 226.0371 231.1538 233.7152 249.6615 261.0400 291.1918 313.8747 322.8479 324.4203 331.9972 340.1077 407.5921 424.9423 464.1809 497.8584 508.8965 545.3229 586.7255 595.9064 613.4616 643.4855 665.3821 713.1537 720.6076 747.2259 774.0753 799.9347 826.1803 890.8470 931.2310 1019.2871 1043.0859 1070.4924 1638.2921 1651.3580 1655.6703 1661.1060 1674.3224 1693.2991 1716.3537 1737.4782 1746.7880 3134.5057 3151.0225 3248.7734 3329.9607 3512.0733 3545.8611 3577.9223 3595.2993 3600.6684 3613.4481 3640.4759 3687.9163 3709.1502 3878.6282 3880.3575 3882.2876 3890.0885 3892.2831 4.4383 4.7496 5.4609 5.9623 6.6500 6.4702 6.7339 6.9151 6.4509 4.8752 4.9767 4.6774 5.6249 5.3056 1.2213 1.2724 5.2548 4.4799 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2872347 1.804E-9 1.145E-5 0.2288648 0.2499221 -688.0373126 -688.0363684 -688.1061053 0.237839,-2.768617,2.530778,-1.6373412,0.9908594,-0.8172216 C01 [X(H18O9)] 0.7011029 -0.7411599 0.0588138 -0.7837546 -0.007034 -0.0463633 -0.016834 -0.4846148 0.0862933 -0.0632591 0.1389561 -0.8491965 0.3216256 0.0580282 -0.1056844 0.0589559 0.2616178 -0.1299573 -0.0862617 -0.1452853 0.7128776 0.2782852 0.0709412 0.0098148 0.0568706 0.1973255 0.0208304 0.0468613 -0.0342392 0.3266498 0.3117387 -0.0193686 -0.0264735 -0.0803634 0.1768284 0.0192373 -0.01645 0.0207148 0.3221805 0.2568706 0.0436759 -0.0676313 0.0444469 0.2812302 0.0499285 -0.0158253 0.0095608 0.2544331 0.5122076 0.0129007 0.0837115 -0.0085732 0.3103969 0.0433348 0.1084877 0.0428425 0.2817003 -0.8583143 0.0537683 0.1371645 0.0507855 -0.7483565 -0.0365311 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7994,-1.758,2.2282;2.2191,-1.6637,1.3481;2.0318,-2.6338,2.5489;-3.8485,-.5291,1.0286;-.7567,.7861,-3.4325;.8275,-1.8678,-1.0347;-2.0288,1.8714,-.7697;-2.6042,1.2987,-.2237;-.5872,-.6964,1.3704;-.4934,-1.1073,.4721;-1.3544,2.1846,-.1428;.0983,-1.146,1.9043;-.5093,.6022,-2.5217;-1.1617,1.0839,-1.9375;-3.1808,.1572,1.1108;-2.3565,-.2885,1.3911;-.1387,-1.7745,-1.0695;-.3071,-1.0749,-1.7281;1.8786,1.1247,-1.0798;1.4447,1.5455,-.3138;1.1624,1.0346,-1.7361;.1763,1.8753,1.0251;.3469,2.3384,1.8506;-.0822,.9475,1.2602;2.6184,-1.3257,-.4029;3.478,-1.5394,-.7776;2.4294,-.3751,-.6477; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7994,-1.758,2.2282;2.2191,-1.6637,1.3481;2.0318,-2.6338,2.5489;-3.8485,-.5292,1.0286;-.7567,.7861,-3.4325;.8275,-1.8678,-1.0347;-2.0288,1.8714,-.7697;-2.6042,1.2987,-.2237;-.5872,-.6964,1.3704;-.4934,-1.1073,.4721;-1.3544,2.1846,-.1428;.0983,-1.146,1.9043;-.5093,.6022,-2.5217;-1.1617,1.0839,-1.9375;-3.1808,.1572,1.1108;-2.3565,-.2885,1.3911;-.1387,-1.7745,-1.0695;-.3071,-1.0749,-1.7281;1.8786,1.1247,-1.0798;1.4447,1.5455,-.3138;1.1624,1.0346,-1.7361;.1763,1.8753,1.0251;.3469,2.3384,1.8506;-.0822,.9475,1.2602;2.6184,-1.3257,-.4029;3.478,-1.5394,-.7776;2.4294,-.3751,-.6477; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #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 9Agua-solo CONF15 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.9361656214 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 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0.975780 0.000000 4.890824 4.232003 5.707283 5.932784 2.573450 3.004664 3.437703 4.067561 3.963310 3.493642 3.193048 4.374887 1.897047 2.333393 5.266730 4.890069 3.166760 2.570868 0.975531 1.537361 0.000000 4.157300 4.099071 5.108479 4.688275 4.682599 4.321775 2.843130 3.102112 2.704746 3.106496 1.949977 3.147599 3.830160 3.345691 3.772213 3.351247 4.219934 4.064144 2.809270 1.873558 3.050137 0.000000 4.362636 4.446830 5.296069 5.147787 5.615927 5.123268 3.567632 3.754057 3.211355 3.805160 2.625194 3.493633 4.781636 4.266118 4.213108 3.797364 5.067433 4.988506 3.522281 2.553112 3.902459 0.961792 0.000000 3.434777 3.481787 4.353803 4.052008 4.743681 3.744410 2.960223 2.947169 1.723257 2.238913 2.262074 2.197819 3.821565 3.377795 3.201316 2.591743 3.583382 3.615376 3.058123 2.272988 3.245706 0.991383 1.570700 0.000000 2.789370 1.827507 3.281449 6.671156 5.002949 1.974982 5.652584 5.847721 3.717101 3.239871 5.307790 3.421443 4.241323 4.738194 6.174251 5.389238 2.871878 3.221472 2.647592 3.103051 3.077010 4.271915 4.864443 3.902170 0.000000 3.449733 2.473650 3.788690 7.613171 5.512654 2.683116 6.477505 6.734682 4.674500 4.185763 6.133793 4.332395 4.850500 5.454754 7.126338 6.348980 3.636084 3.930190 3.122024 3.723741 3.592510 5.080510 5.634573 4.797209 0.961771 0.000000 3.252721 2.384939 3.934100 6.499599 4.388005 2.223463 4.993638 5.321545 3.643588 3.214427 4.596070 3.541266 3.619792 4.085131 5.903376 5.202744 2.954856 3.024097 1.655166 2.183994 2.185636 3.597088 4.235686 3.420197 0.999566 1.572303 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.706,1.9686,.2839;-2.8988,1.0235,.1129;-3.3747,2.473,-.1873;2.939,2.3889,-1.3909;1.5321,-3.0132,-1.2227;-1.4569,-.529,-1.6667;2.7783,-.6246,.3983;2.9223,.2444,-.0277;-.0093,1.6519,-.148;-.1614,.974,-.8565;2.2577,-.4088,1.1909;-.8944,2.0447,-.0084;1.1007,-2.2342,-.86;1.8143,-1.6687,-.4479;2.6813,2.0008,-.5504;1.714,2.1234,-.4721;-.5717,-.2675,-1.9692;.0046,-1.0292,-1.771;-.9157,-1.9507,1.1168;-.4461,-1.2781,1.6451;-.2472,-2.255,.4748;.62,.2082,2.051;.5789,.7156,2.867;.3627,.8203,1.3148;-2.833,-.7624,-.2694;-3.6262,-1.3059,-.292;-2.1764,-1.2406,.3131; 0.8840021 0.6338128 0.5177621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.287234677205 -688.287234677 1 6.860747262632e+02 -2.852112029536e+03 8.658401371210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT75.700S Fri Sep 30 01:23:35 2022 -19.14019 -19.13997 -19.13566 -19.13261 -19.12488 -19.12354 -19.11924 -19.11629 -19.11411 -1.03750 -1.03027 -1.02615 -1.02224 -1.01632 -1.01195 -1.00467 -0.99726 -0.99669 -0.55855 -0.55645 -0.55174 -0.54839 -0.54330 -0.53106 -0.52742 -0.52632 -0.52071 -0.44801 -0.44079 -0.42431 -0.41216 -0.40877 -0.39163 -0.39015 -0.38425 -0.36220 -0.33862 -0.33707 -0.33345 -0.32892 -0.32656 -0.32305 -0.31904 -0.31162 -0.31081 -0.00540 0.02141 0.02917 0.03725 0.04679 0.07816 0.08968 0.09148 0.10264 0.10646 0.11311 0.12376 0.14250 0.14367 0.14858 0.15388 0.15712 0.16283 0.17099 0.17331 0.17419 0.18755 0.19610 0.20083 0.20929 0.21383 0.22282 0.22630 0.23077 0.23746 0.24134 0.24484 0.25427 0.26228 0.26394 0.26898 0.27224 0.27627 0.28595 0.29007 0.29243 0.29356 0.30349 0.31640 0.33045 0.34192 0.34962 0.36390 0.40680 0.42834 0.44389 0.45211 0.48367 0.49006 0.50114 0.51370 0.52529 0.53372 0.53947 0.54349 0.56425 0.57065 0.57691 0.58027 0.59023 0.60926 0.61689 0.62968 0.63596 0.65072 0.65803 0.67755 0.90524 0.91815 0.92924 0.94362 0.95723 0.97783 0.98648 0.99694 1.00023 1.01178 1.01769 1.03245 1.03946 1.04211 1.04404 1.05227 1.05997 1.07271 1.07899 1.08455 1.08919 1.09623 1.09939 1.10688 1.12769 1.13562 1.19607 1.21724 1.23158 1.25063 1.26495 1.27076 1.27816 1.29359 1.30824 1.32312 1.34600 1.35471 1.35778 1.37575 1.38299 1.39695 1.40092 1.41743 1.42501 1.44806 1.45688 1.47324 1.48289 1.50902 1.52046 1.53447 1.53661 1.56541 1.58274 1.58686 1.60422 1.61087 1.62397 1.65896 1.68318 1.69851 1.70616 1.71994 1.73893 1.74690 1.75399 1.79383 1.80642 1.82128 1.84223 1.87166 2.01545 2.02074 2.02338 2.03355 2.04490 2.15805 2.18702 2.21685 2.24033 2.26025 2.28869 2.30564 2.31365 2.33440 2.35261 2.37824 2.41401 2.42685 2.45951 2.47995 2.49766 2.50497 2.51589 2.62290 2.64747 2.65356 2.67376 2.69209 2.69822 2.72485 2.75065 2.76063 2.78899 2.81735 2.84763 2.88493 3.05841 3.06492 3.07322 3.08470 3.10848 3.11071 3.11815 3.12691 3.13462 3.13955 3.14668 3.15736 3.16415 3.18309 3.19205 3.19631 3.21299 3.21948 3.29959 3.30209 3.31009 3.31570 3.31873 3.33898 3.35582 3.36359 3.37294 3.66116 3.67974 3.70093 3.70679 3.71381 3.73842 3.74616 3.76117 3.76266 3.88635 3.89075 3.90043 3.91840 3.92274 3.92818 3.93126 3.94444 3.98099 4.97054 4.98463 4.99411 5.00128 5.00699 5.01622 5.04056 5.07189 5.09588 5.36742 5.38421 5.39972 5.40248 5.41342 5.44621 5.47016 5.48386 5.54181 5.63659 5.64282 5.65871 5.66390 5.67061 5.68232 5.68691 5.69950 5.72059 49.86093 49.87360 49.89679 49.89711 49.91797 49.92794 49.94380 49.95902 49.97298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.643028 0.368791 0.272757 0.272849 0.311007 0.307927 -0.626018 0.368271 -0.755012 0.371366 0.307212 0.395921 -0.767183 0.405698 -0.643169 0.351561 -0.614663 0.346501 -0.632246 0.351704 0.332294 -0.722318 0.296924 0.377054 -0.748872 0.305022 0.409651 -0.00000 -2.4703 0.1812 -0.7820 2.5975 -54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708 1.7538 1.5837 -3.3375 -1.4760 -1.3534 2.8708 -87.6111 -6.7221 31.4254 0.1704 2.2676 -36.4162 20.6763 12.7854 -32.7102 0.3219 -1251.8514 -813.1735 -467.7799 15.6433 -15.3379 -77.7435 25.3430 -5.5425 27.4812 -298.6504 -302.9909 -211.5160 -36.8820 -17.9348 16.9282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2872347 RMSD=1.829e-09 Dipole=0.7011028,-0.7411599,0.058814 Quadrupole=0.2378373,-2.7686162,2.5307789,-1.6373419,0.9908598,-0.8172203 PG=C01 [X(H18O9)] 0 1.7993729022 -1.7580297762 2.2282475475 0 2.219146238 -1.6637230973 1.348147487 0 2.0318329289 -2.6337543687 2.5488546549 0 -3.8484673706 -0.5291496583 1.0286093331 0 -0.7566929309 0.786087019 -3.4324901324 0 0.8275086445 -1.8678236787 -1.0346944887 0 -2.0287507283 1.8713529574 -0.7697024331 0 -2.6042438994 1.298734196 -0.2236788629 0 -0.5872318842 -0.6963645512 1.3704210409 0 -0.4934100547 -1.1073243405 0.4720837912 0 -1.3543768562 2.1845868763 -0.1427666112 0 0.0983268374 -1.1460021762 1.9043080218 0 -0.509298421 0.6022485685 -2.5216748676 0 -1.1617150753 1.0838691538 -1.9375335424 0 -3.1808444515 0.1571562225 1.1107548495 0 -2.3564806501 -0.2884988795 1.3911340539 0 -0.1386998965 -1.7745385953 -1.0695148922 0 -0.3070956992 -1.0748737315 -1.7281199273 0 1.8786011923 1.1246781544 -1.079831337 0 1.4446537085 1.5454530982 -0.313812759 0 1.1624426891 1.0345702664 -1.7360763278 0 0.1762731195 1.8752988517 1.0250790872 0 0.3469378721 2.338360246 1.8506036298 0 -0.0822381888 0.9475491937 1.260222539 0 2.6184308573 -1.3256517554 -0.4028701336 0 3.4780134352 -1.5394468187 -0.7775882203 0 2.4293611782 -0.3751493925 -0.6476779435 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7994,-1.758,2.2282;2.2191,-1.6637,1.3481;2.0318,-2.6338,2.5489;-3.8485,-.5292,1.0286;-.7567,.7861,-3.4325;.8275,-1.8678,-1.0347;-2.0288,1.8714,-.7697;-2.6042,1.2987,-.2237;-.5872,-.6964,1.3704;-.4934,-1.1073,.4721;-1.3544,2.1846,-.1428;.0983,-1.146,1.9043;-.5093,.6022,-2.5217;-1.1617,1.0839,-1.9375;-3.1808,.1572,1.1108;-2.3565,-.2885,1.3911;-.1387,-1.7745,-1.0695;-.3071,-1.0749,-1.7281;1.8786,1.1247,-1.0798;1.4447,1.5455,-.3138;1.1624,1.0346,-1.7361;.1763,1.8753,1.0251;.3469,2.3384,1.8506;-.0822,.9475,1.2602;2.6184,-1.3257,-.4029;3.478,-1.5394,-.7776;2.4294,-.3751,-.6477; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF15 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.9361656214 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262341468 0.000000 0.979632 0.000000 0.961104 1.554910 0.000000 5.903167 6.181043 6.427942 0.000000 6.711926 6.140984 7.432878 5.584830 0.000000 3.406371 2.766993 3.857314 5.283372 3.911823 0.000000 6.067508 5.918334 6.913548 3.508234 3.144260 4.712736 0.000000 5.894709 5.874682 6.681663 2.541157 3.738010 4.739384 0.978379 0.000000 2.749342 2.968508 3.464345 3.283360 5.029347 3.026283 3.640231 3.254214 0.000000 2.960470 2.904312 3.608298 3.449698 4.347416 2.143261 3.573769 3.275488 0.992321 0.000000 5.577820 5.459156 6.475157 3.867425 3.624267 4.688090 0.972597 1.534096 3.343371 3.457743 0.000000 1.836593 2.252826 2.523350 4.089565 5.739812 3.112952 4.558423 4.220065 0.978366 1.550134 4.170574 0.000000 5.784690 5.249244 6.529880 5.003462 0.961553 3.177959 2.643628 3.186640 4.103764 3.447533 2.979456 4.797386 0.000000 5.847920 5.456664 6.644332 4.314913 1.577217 3.672141 1.653999 2.250412 3.800240 3.324788 2.114211 4.617335 0.999413 0.000000 5.451540 5.703670 6.085172 0.960981 5.187788 4.976986 2.793190 1.848346 2.742763 3.037946 3.002961 3.616754 4.530983 3.771968 0.000000 4.486803 4.778017 5.108604 1.554143 5.194363 4.303103 3.072716 2.277788 1.815771 2.232971 3.077859 2.650422 4.417645 3.793532 0.978160 0.000000 3.825132 3.378877 4.306050 4.440213 3.538696 0.971326 4.117609 4.029808 2.704982 1.716834 4.243985 3.048748 2.809845 3.157612 4.211848 3.630655 0.000000 4.533956 4.023936 5.117930 4.520916 2.563238 1.548204 3.544420 3.629635 3.134119 2.208317 3.772827 3.655675 1.866375 2.331180 4.223214 3.814198 0.975525 0.000000 4.388584 3.712982 5.226534 6.322973 3.548862 3.172050 3.990126 4.567187 3.924317 3.607868 3.528972 4.150958 2.837941 3.159247 5.597567 5.102809 3.532006 3.167898 0.000000 4.183407 3.696047 5.099551 5.841507 3.892135 3.542739 3.518321 4.057409 3.462795 3.378010 2.876164 3.738527 3.095516 3.105268 5.035076 4.551796 3.755055 3.454707 0.975780 0.000000 4.890824 4.232003 5.707283 5.932784 2.573450 3.004664 3.437703 4.067561 3.963310 3.493642 3.193048 4.374887 1.897047 2.333393 5.266730 4.890069 3.166760 2.570868 0.975531 1.537361 0.000000 4.157300 4.099071 5.108479 4.688275 4.682599 4.321775 2.843130 3.102112 2.704746 3.106496 1.949977 3.147599 3.830160 3.345691 3.772213 3.351247 4.219934 4.064144 2.809270 1.873558 3.050137 0.000000 4.362636 4.446830 5.296069 5.147787 5.615927 5.123268 3.567632 3.754057 3.211355 3.805160 2.625194 3.493633 4.781636 4.266118 4.213108 3.797364 5.067433 4.988506 3.522281 2.553112 3.902459 0.961792 0.000000 3.434777 3.481787 4.353803 4.052008 4.743681 3.744410 2.960223 2.947169 1.723257 2.238913 2.262074 2.197819 3.821565 3.377795 3.201316 2.591743 3.583382 3.615376 3.058123 2.272988 3.245706 0.991383 1.570700 0.000000 2.789370 1.827507 3.281449 6.671156 5.002949 1.974982 5.652584 5.847721 3.717101 3.239871 5.307790 3.421443 4.241323 4.738194 6.174251 5.389238 2.871878 3.221472 2.647592 3.103051 3.077010 4.271915 4.864443 3.902170 0.000000 3.449733 2.473650 3.788690 7.613171 5.512654 2.683116 6.477505 6.734682 4.674500 4.185763 6.133793 4.332395 4.850500 5.454754 7.126338 6.348980 3.636084 3.930190 3.122024 3.723741 3.592510 5.080510 5.634573 4.797209 0.961771 0.000000 3.252721 2.384939 3.934100 6.499599 4.388005 2.223463 4.993638 5.321545 3.643588 3.214427 4.596070 3.541266 3.619792 4.085131 5.903376 5.202744 2.954856 3.024097 1.655166 2.183994 2.185636 3.597088 4.235686 3.420197 0.999566 1.572303 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.706,1.9686,.2839;-2.8988,1.0235,.1129;-3.3747,2.473,-.1873;2.939,2.3889,-1.3909;1.5321,-3.0132,-1.2227;-1.4569,-.529,-1.6667;2.7783,-.6246,.3983;2.9223,.2444,-.0277;-.0093,1.6519,-.148;-.1614,.974,-.8565;2.2577,-.4088,1.1909;-.8944,2.0447,-.0084;1.1007,-2.2342,-.86;1.8143,-1.6687,-.4479;2.6813,2.0008,-.5504;1.714,2.1234,-.4721;-.5717,-.2675,-1.9692;.0046,-1.0292,-1.771;-.9157,-1.9507,1.1168;-.4461,-1.2781,1.6451;-.2472,-2.255,.4748;.62,.2082,2.051;.5789,.7156,2.867;.3627,.8203,1.3148;-2.833,-.7624,-.2694;-3.6262,-1.3059,-.292;-2.1764,-1.2406,.3131; 0.8840021 0.6338128 0.5177621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.287234677205 -688.287234677 1 6.860747262632e+02 -2.852112029536e+03 8.658401371210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5063 165.17 0.0296 0.000 44 46 0.67062 45 46 -0.18848 -688.011381479 2 Singlet-A 7.5572 164.06 0.0284 0.000 44 46 0.18683 45 46 0.64788 45 47 -0.17933 3 Singlet-A 7.6986 161.05 0.0570 0.000 43 46 0.68764 4 Singlet-A 7.7720 159.53 0.0291 0.000 40 46 -0.19594 41 46 0.50364 41 47 0.19072 42 46 -0.35023 5 Singlet-A 7.8659 157.62 0.0553 0.000 41 46 0.35308 42 46 0.51553 42 47 -0.19290 42 49 -0.12876 45 49 0.10921 6 Singlet-A 7.9157 156.63 0.0119 0.000 38 46 0.10432 40 46 0.63204 41 46 0.17694 42 46 -0.12044 7 Singlet-A 8.0312 154.38 0.0271 0.000 37 46 -0.26695 37 47 -0.11138 39 46 0.58125 39 47 -0.11381 39 48 -0.20707 8 Singlet-A 8.0673 153.69 0.0250 0.000 37 46 0.31921 38 46 0.51534 38 47 -0.12663 38 49 0.10913 39 46 0.17732 39 48 -0.10102 40 46 -0.11651 9 Singlet-A 8.0989 153.09 0.1368 0.000 37 46 0.48350 37 47 0.17542 38 46 -0.36023 39 46 0.19985 10 Singlet-A 8.3261 148.91 0.0034 0.000 44 47 0.61841 45 47 -0.27377 11 Singlet-A 8.3493 148.50 0.0085 0.000 42 46 -0.15949 42 49 -0.16076 44 47 0.28716 45 46 0.17827 45 47 0.45497 45 48 -0.14739 45 49 0.21254 45 50 -0.10197 12 Singlet-A 8.4657 146.46 0.0206 0.000 42 46 0.12823 43 47 0.22491 44 48 0.22401 45 47 0.25453 45 48 0.51060 45 50 0.12896 13 Singlet-A 8.4979 145.90 0.0033 0.000 38 46 0.12539 43 47 0.39251 44 48 0.40738 45 48 -0.34850 45 49 -0.10907 14 Singlet-A 8.5154 145.60 0.0042 0.000 43 47 -0.37945 44 48 0.49277 45 47 -0.13730 45 49 0.15137 15 Singlet-A 8.5297 145.36 0.0043 0.000 42 46 -0.14594 42 47 -0.25067 42 48 0.11694 42 49 -0.17614 43 47 0.31596 45 47 -0.27727 45 48 0.15811 45 49 0.30428 16 Singlet-A 8.5762 144.57 0.0071 0.000 40 46 0.13253 40 47 -0.18122 41 46 -0.22950 41 47 0.47534 41 49 -0.12514 41 50 -0.18208 42 47 -0.21983 17 Singlet-A 8.6919 142.64 0.0042 0.000 39 46 0.10363 39 47 0.11087 39 48 0.13779 43 48 0.61626 44 49 -0.14463 18 Singlet-A 8.7386 141.88 0.0039 0.000 39 46 -0.11426 39 47 -0.14265 39 48 -0.17151 40 47 0.36317 42 47 -0.25935 42 49 -0.15392 43 48 0.17116 45 49 -0.31821 19 Singlet-A 8.7479 141.73 0.0120 0.000 39 46 0.22608 39 47 0.29911 39 48 0.40867 39 50 0.15131 42 47 -0.15591 43 48 -0.12972 45 49 -0.24389 20 Singlet-A 8.7590 141.55 0.0100 0.000 39 48 0.10578 40 47 0.43655 41 47 0.27039 42 47 0.17807 44 49 0.22860 45 49 0.28241 PT3621S Fri Sep 30 01:31:46 2022 -19.14019 -19.13997 -19.13566 -19.13261 -19.12488 -19.12354 -19.11924 -19.11629 -19.11411 -1.03750 -1.03027 -1.02615 -1.02224 -1.01632 -1.01195 -1.00467 -0.99726 -0.99669 -0.55855 -0.55645 -0.55174 -0.54839 -0.54330 -0.53106 -0.52742 -0.52632 -0.52071 -0.44801 -0.44079 -0.42431 -0.41216 -0.40877 -0.39163 -0.39015 -0.38425 -0.36220 -0.33862 -0.33707 -0.33345 -0.32892 -0.32656 -0.32305 -0.31904 -0.31162 -0.31081 -0.00540 0.02141 0.02917 0.03725 0.04679 0.07816 0.08968 0.09148 0.10264 0.10646 0.11311 0.12376 0.14250 0.14367 0.14858 0.15388 0.15712 0.16283 0.17099 0.17331 0.17419 0.18755 0.19610 0.20083 0.20929 0.21383 0.22282 0.22630 0.23077 0.23746 0.24134 0.24484 0.25427 0.26228 0.26394 0.26898 0.27224 0.27627 0.28595 0.29007 0.29243 0.29356 0.30349 0.31640 0.33045 0.34192 0.34962 0.36390 0.40680 0.42834 0.44389 0.45211 0.48367 0.49006 0.50114 0.51370 0.52529 0.53372 0.53947 0.54349 0.56425 0.57065 0.57691 0.58027 0.59023 0.60926 0.61689 0.62968 0.63596 0.65072 0.65803 0.67755 0.90524 0.91815 0.92924 0.94362 0.95723 0.97783 0.98648 0.99694 1.00023 1.01178 1.01769 1.03245 1.03946 1.04211 1.04404 1.05227 1.05997 1.07271 1.07899 1.08455 1.08919 1.09623 1.09939 1.10688 1.12769 1.13562 1.19607 1.21724 1.23158 1.25063 1.26495 1.27076 1.27816 1.29359 1.30824 1.32312 1.34600 1.35471 1.35778 1.37575 1.38299 1.39695 1.40092 1.41743 1.42501 1.44806 1.45688 1.47324 1.48289 1.50902 1.52046 1.53447 1.53661 1.56541 1.58274 1.58686 1.60422 1.61087 1.62397 1.65896 1.68318 1.69851 1.70616 1.71994 1.73893 1.74690 1.75399 1.79383 1.80642 1.82128 1.84223 1.87166 2.01545 2.02074 2.02338 2.03355 2.04490 2.15805 2.18702 2.21685 2.24033 2.26025 2.28869 2.30564 2.31365 2.33440 2.35261 2.37824 2.41401 2.42685 2.45951 2.47995 2.49766 2.50497 2.51589 2.62290 2.64747 2.65356 2.67376 2.69209 2.69822 2.72485 2.75065 2.76063 2.78899 2.81735 2.84763 2.88493 3.05841 3.06492 3.07322 3.08470 3.10848 3.11071 3.11815 3.12691 3.13462 3.13955 3.14668 3.15736 3.16415 3.18309 3.19205 3.19631 3.21299 3.21948 3.29959 3.30209 3.31009 3.31570 3.31873 3.33898 3.35582 3.36359 3.37294 3.66116 3.67974 3.70093 3.70679 3.71381 3.73842 3.74616 3.76117 3.76266 3.88635 3.89075 3.90043 3.91840 3.92274 3.92818 3.93126 3.94444 3.98099 4.97054 4.98463 4.99411 5.00128 5.00699 5.01622 5.04056 5.07189 5.09588 5.36742 5.38421 5.39972 5.40248 5.41342 5.44621 5.47016 5.48386 5.54181 5.63659 5.64282 5.65871 5.66390 5.67061 5.68232 5.68691 5.69950 5.72059 49.86093 49.87360 49.89679 49.89711 49.91797 49.92794 49.94380 49.95902 49.97298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.643028 0.368791 0.272757 0.272849 0.311007 0.307927 -0.626018 0.368271 -0.755012 0.371366 0.307212 0.395921 -0.767183 0.405698 -0.643169 0.351561 -0.614663 0.346501 -0.632246 0.351704 0.332294 -0.722318 0.296924 0.377054 -0.748872 0.305022 0.409651 -0.00000 -2.4703 0.1812 -0.7820 2.5975 -54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708 1.7538 1.5837 -3.3375 -1.4760 -1.3534 2.8708 -87.6111 -6.7221 31.4254 0.1704 2.2676 -36.4162 20.6763 12.7854 -32.7102 0.3219 -1251.8514 -813.1735 -467.7799 15.6433 -15.3379 -77.7435 25.3430 -5.5425 27.4812 -298.6504 -302.9909 -211.5160 -36.8820 -17.9348 16.9282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2872347 RMSD=1.828e-09 PG=C01 [X(H18O9)] 0 1.7993729022 -1.7580297762 2.2282475475 0 2.219146238 -1.6637230973 1.348147487 0 2.0318329289 -2.6337543687 2.5488546549 0 -3.8484673706 -0.5291496583 1.0286093331 0 -0.7566929309 0.786087019 -3.4324901324 0 0.8275086445 -1.8678236787 -1.0346944887 0 -2.0287507283 1.8713529574 -0.7697024331 0 -2.6042438994 1.298734196 -0.2236788629 0 -0.5872318842 -0.6963645512 1.3704210409 0 -0.4934100547 -1.1073243405 0.4720837912 0 -1.3543768562 2.1845868763 -0.1427666112 0 0.0983268374 -1.1460021762 1.9043080218 0 -0.509298421 0.6022485685 -2.5216748676 0 -1.1617150753 1.0838691538 -1.9375335424 0 -3.1808444515 0.1571562225 1.1107548495 0 -2.3564806501 -0.2884988795 1.3911340539 0 -0.1386998965 -1.7745385953 -1.0695148922 0 -0.3070956992 -1.0748737315 -1.7281199273 0 1.8786011923 1.1246781544 -1.079831337 0 1.4446537085 1.5454530982 -0.313812759 0 1.1624426891 1.0345702664 -1.7360763278 0 0.1762731195 1.8752988517 1.0250790872 0 0.3469378721 2.338360246 1.8506036298 0 -0.0822381888 0.9475491937 1.260222539 0 2.6184308573 -1.3256517554 -0.4028701336 0 3.4780134352 -1.5394468187 -0.7775882203 0 2.4293611782 -0.3751493925 -0.6476779435 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7994,-1.758,2.2282;2.2191,-1.6637,1.3481;2.0318,-2.6338,2.5489;-3.8485,-.5292,1.0286;-.7567,.7861,-3.4325;.8275,-1.8678,-1.0347;-2.0288,1.8714,-.7697;-2.6042,1.2987,-.2237;-.5872,-.6964,1.3704;-.4934,-1.1073,.4721;-1.3544,2.1846,-.1428;.0983,-1.146,1.9043;-.5093,.6022,-2.5217;-1.1617,1.0839,-1.9375;-3.1808,.1572,1.1108;-2.3565,-.2885,1.3911;-.1387,-1.7745,-1.0695;-.3071,-1.0749,-1.7281;1.8786,1.1247,-1.0798;1.4447,1.5455,-.3138;1.1624,1.0346,-1.7361;.1763,1.8753,1.0251;.3469,2.3384,1.8506;-.0822,.9475,1.2602;2.6184,-1.3257,-.4029;3.478,-1.5394,-.7776;2.4294,-.3751,-.6477; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #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 9Agua-solo CONF15 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.9361656214 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262341468 0.000000 0.979632 0.000000 0.961104 1.554910 0.000000 5.903167 6.181043 6.427942 0.000000 6.711926 6.140984 7.432878 5.584830 0.000000 3.406371 2.766993 3.857314 5.283372 3.911823 0.000000 6.067508 5.918334 6.913548 3.508234 3.144260 4.712736 0.000000 5.894709 5.874682 6.681663 2.541157 3.738010 4.739384 0.978379 0.000000 2.749342 2.968508 3.464345 3.283360 5.029347 3.026283 3.640231 3.254214 0.000000 2.960470 2.904312 3.608298 3.449698 4.347416 2.143261 3.573769 3.275488 0.992321 0.000000 5.577820 5.459156 6.475157 3.867425 3.624267 4.688090 0.972597 1.534096 3.343371 3.457743 0.000000 1.836593 2.252826 2.523350 4.089565 5.739812 3.112952 4.558423 4.220065 0.978366 1.550134 4.170574 0.000000 5.784690 5.249244 6.529880 5.003462 0.961553 3.177959 2.643628 3.186640 4.103764 3.447533 2.979456 4.797386 0.000000 5.847920 5.456664 6.644332 4.314913 1.577217 3.672141 1.653999 2.250412 3.800240 3.324788 2.114211 4.617335 0.999413 0.000000 5.451540 5.703670 6.085172 0.960981 5.187788 4.976986 2.793190 1.848346 2.742763 3.037946 3.002961 3.616754 4.530983 3.771968 0.000000 4.486803 4.778017 5.108604 1.554143 5.194363 4.303103 3.072716 2.277788 1.815771 2.232971 3.077859 2.650422 4.417645 3.793532 0.978160 0.000000 3.825132 3.378877 4.306050 4.440213 3.538696 0.971326 4.117609 4.029808 2.704982 1.716834 4.243985 3.048748 2.809845 3.157612 4.211848 3.630655 0.000000 4.533956 4.023936 5.117930 4.520916 2.563238 1.548204 3.544420 3.629635 3.134119 2.208317 3.772827 3.655675 1.866375 2.331180 4.223214 3.814198 0.975525 0.000000 4.388584 3.712982 5.226534 6.322973 3.548862 3.172050 3.990126 4.567187 3.924317 3.607868 3.528972 4.150958 2.837941 3.159247 5.597567 5.102809 3.532006 3.167898 0.000000 4.183407 3.696047 5.099551 5.841507 3.892135 3.542739 3.518321 4.057409 3.462795 3.378010 2.876164 3.738527 3.095516 3.105268 5.035076 4.551796 3.755055 3.454707 0.975780 0.000000 4.890824 4.232003 5.707283 5.932784 2.573450 3.004664 3.437703 4.067561 3.963310 3.493642 3.193048 4.374887 1.897047 2.333393 5.266730 4.890069 3.166760 2.570868 0.975531 1.537361 0.000000 4.157300 4.099071 5.108479 4.688275 4.682599 4.321775 2.843130 3.102112 2.704746 3.106496 1.949977 3.147599 3.830160 3.345691 3.772213 3.351247 4.219934 4.064144 2.809270 1.873558 3.050137 0.000000 4.362636 4.446830 5.296069 5.147787 5.615927 5.123268 3.567632 3.754057 3.211355 3.805160 2.625194 3.493633 4.781636 4.266118 4.213108 3.797364 5.067433 4.988506 3.522281 2.553112 3.902459 0.961792 0.000000 3.434777 3.481787 4.353803 4.052008 4.743681 3.744410 2.960223 2.947169 1.723257 2.238913 2.262074 2.197819 3.821565 3.377795 3.201316 2.591743 3.583382 3.615376 3.058123 2.272988 3.245706 0.991383 1.570700 0.000000 2.789370 1.827507 3.281449 6.671156 5.002949 1.974982 5.652584 5.847721 3.717101 3.239871 5.307790 3.421443 4.241323 4.738194 6.174251 5.389238 2.871878 3.221472 2.647592 3.103051 3.077010 4.271915 4.864443 3.902170 0.000000 3.449733 2.473650 3.788690 7.613171 5.512654 2.683116 6.477505 6.734682 4.674500 4.185763 6.133793 4.332395 4.850500 5.454754 7.126338 6.348980 3.636084 3.930190 3.122024 3.723741 3.592510 5.080510 5.634573 4.797209 0.961771 0.000000 3.252721 2.384939 3.934100 6.499599 4.388005 2.223463 4.993638 5.321545 3.643588 3.214427 4.596070 3.541266 3.619792 4.085131 5.903376 5.202744 2.954856 3.024097 1.655166 2.183994 2.185636 3.597088 4.235686 3.420197 0.999566 1.572303 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.706,1.9686,.2839;-2.8988,1.0235,.1129;-3.3747,2.473,-.1873;2.939,2.3889,-1.3909;1.5321,-3.0132,-1.2227;-1.4569,-.529,-1.6667;2.7783,-.6246,.3983;2.9223,.2444,-.0277;-.0093,1.6519,-.148;-.1614,.974,-.8565;2.2577,-.4088,1.1909;-.8944,2.0447,-.0084;1.1007,-2.2342,-.86;1.8143,-1.6687,-.4479;2.6813,2.0008,-.5504;1.714,2.1234,-.4721;-.5717,-.2675,-1.9692;.0046,-1.0292,-1.771;-.9157,-1.9507,1.1168;-.4461,-1.2781,1.6451;-.2472,-2.255,.4748;.62,.2082,2.051;.5789,.7156,2.867;.3627,.8203,1.3148;-2.833,-.7624,-.2694;-3.6262,-1.3059,-.292;-2.1764,-1.2406,.3131; 0.8840021 0.6338128 0.5177621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.24D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.294615922154 -688.314145482704 -0.019529560550 -688.314265413375 -0.000119930671 -688.314337011374 -0.000071597999 -688.314351964911 -0.000014953537 -688.314352373407 -0.000000408496 -688.314352435086 -0.000000061679 -688.314352441664 -0.000000006577 -688.314352441741 -0.000000000078 -688.314352442 9 6.859996537275e+02 -2.852217402622e+03 8.659934649778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1149.200S Fri Sep 30 01:34:16 2022 -19.13839 -19.13799 -19.13413 -19.13151 -19.12449 -19.12170 -19.11836 -19.11535 -19.11407 -1.03494 -1.02757 -1.02386 -1.01980 -1.01417 -1.00971 -1.00256 -0.99524 -0.99450 -0.55572 -0.55370 -0.54933 -0.54581 -0.54103 -0.52894 -0.52537 -0.52400 -0.51929 -0.44705 -0.43959 -0.42316 -0.41189 -0.40796 -0.39101 -0.38968 -0.38424 -0.36208 -0.33713 -0.33602 -0.33246 -0.32777 -0.32583 -0.32303 -0.31851 -0.31140 -0.31101 -0.00564 0.02075 0.02806 0.03617 0.04613 0.07761 0.08879 0.09075 0.10199 0.10661 0.11309 0.12361 0.14145 0.14296 0.14763 0.15313 0.15624 0.16104 0.16997 0.17160 0.17244 0.18559 0.19448 0.19839 0.20684 0.21124 0.21760 0.22228 0.22731 0.23434 0.23726 0.24158 0.25022 0.25870 0.26266 0.26596 0.26803 0.27391 0.28380 0.28656 0.28912 0.29040 0.29721 0.30634 0.32520 0.33304 0.34358 0.35237 0.38400 0.41081 0.42614 0.44035 0.45927 0.46214 0.47201 0.48667 0.49186 0.50394 0.50751 0.51280 0.52026 0.52239 0.53756 0.54603 0.55450 0.55652 0.56284 0.56610 0.57411 0.59403 0.60872 0.62396 0.62694 0.63662 0.65281 0.66389 0.67419 0.68397 0.69351 0.69844 0.70550 0.70826 0.72480 0.73777 0.75381 0.76482 0.77288 0.80215 0.80807 0.80964 0.82266 0.83056 0.83515 0.84172 0.84998 0.85534 0.86344 0.87703 0.88219 0.89200 0.90171 0.90928 0.91314 0.92255 0.92427 0.92739 0.94440 0.94692 0.95370 0.96214 0.97869 0.98342 0.98641 0.98995 1.00624 1.01187 1.01670 1.02339 1.03685 1.04390 1.05219 1.06121 1.06846 1.08029 1.08512 1.08966 1.09938 1.10159 1.11454 1.11870 1.12638 1.13381 1.15196 1.15370 1.15616 1.17218 1.17991 1.19295 1.19395 1.20285 1.22183 1.22862 1.24152 1.24894 1.25626 1.26181 1.28310 1.29289 1.30549 1.31442 1.31495 1.32369 1.33350 1.34704 1.35538 1.37534 1.38443 1.39289 1.40457 1.41386 1.42041 1.43546 1.45106 1.46668 1.48126 1.50015 1.51367 1.52371 1.52648 1.53921 1.54410 1.55219 1.55788 1.56329 1.57921 1.58535 1.61161 1.64751 1.65376 1.67229 1.71230 1.72779 1.74392 1.77176 1.79344 1.81943 1.84637 1.87077 1.88802 1.90629 1.95284 1.99061 2.01590 2.04392 2.06031 2.06766 2.08926 2.11249 2.12189 2.15103 2.16780 2.19702 2.23305 2.25774 2.27575 2.30324 2.34756 2.68433 2.68962 2.70488 2.70902 2.72601 2.74056 2.75706 2.77017 2.78787 2.81831 2.82791 2.87240 2.88217 2.92622 2.95729 2.96797 3.03638 3.05561 3.10725 3.12340 3.13569 3.15116 3.17027 3.18198 3.20034 3.21197 3.23594 3.24354 3.25615 3.29088 3.31511 3.31925 3.33614 3.34029 3.34976 3.35676 3.37046 3.37960 3.39151 3.40290 3.40680 3.41175 3.42354 3.43201 3.44091 3.45039 3.45081 3.46010 3.46694 3.48409 3.48948 3.49537 3.50817 3.52034 3.53550 3.54187 3.54747 3.55073 3.56639 3.58391 3.59705 3.60702 3.64398 3.76248 3.79694 3.82729 3.84461 3.88165 3.88742 3.91721 3.97066 3.98315 4.00677 4.03028 4.03418 4.04375 4.05147 4.09844 4.12030 4.12498 4.15602 4.16124 4.17516 4.19089 4.19517 4.21755 4.25088 4.27844 4.29277 4.30453 4.31884 4.34065 4.34616 4.35697 4.36796 4.37828 4.39002 4.41059 4.44025 4.62678 4.63645 4.63914 4.65291 4.65925 4.69971 4.70634 4.72106 4.74865 4.80761 4.82012 4.83083 4.84542 4.86311 4.87295 4.89083 4.89852 4.89974 5.05409 5.06816 5.09887 5.10504 5.10597 5.11451 5.11989 5.14050 5.15832 5.16827 5.17541 5.18026 5.18412 5.20645 5.23143 5.23681 5.25442 5.27065 5.27373 5.27763 5.29434 5.30135 5.30220 5.32368 5.32559 5.33355 5.33962 5.34803 5.35953 5.37402 5.37620 5.39679 5.40549 5.41071 5.42330 5.42998 5.44742 5.45925 5.47025 5.48468 5.49084 5.49801 5.50945 5.51363 5.52014 5.52895 5.54734 5.56770 5.57616 5.58385 5.58823 5.59499 5.60593 5.61912 5.62743 5.63007 5.65915 5.66294 5.67982 5.72544 5.73533 5.75329 5.76641 5.77523 5.77986 5.78852 5.80457 5.84922 5.86627 5.87222 5.88573 5.95158 6.91276 6.92840 6.94241 6.94698 6.97421 6.98589 7.00965 7.01876 7.02413 7.03069 7.03952 7.04595 7.06019 7.06698 7.08965 7.12080 7.12799 7.16900 14.34665 14.35070 14.35423 14.35968 14.36087 14.38911 14.39592 14.39708 14.40298 14.40925 14.41389 14.41973 14.42474 14.43026 14.43697 14.44326 14.45208 14.45883 14.46436 14.47178 14.47686 14.48206 14.49087 14.50247 14.51354 14.51419 14.53434 14.65261 14.66106 14.66620 14.66737 14.67239 14.67813 14.68629 14.69198 14.70832 15.03788 15.04362 15.04585 15.07123 15.07607 15.08697 15.09103 15.09577 15.09662 49.98532 49.99731 50.01983 50.02676 50.03292 50.05622 50.06054 50.08529 50.10729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.648693 0.406393 0.230919 0.231513 0.265022 0.290608 -0.670809 0.378833 -0.755621 0.433037 0.299993 0.362527 -0.740536 0.477948 -0.635075 0.376398 -0.624430 0.326671 -0.656103 0.331745 0.324638 -0.695855 0.256444 0.433437 -0.738346 0.256016 0.483327 -0.00000 -2.2748 0.1720 -0.6953 2.3849 -53.6529 -53.9535 -58.6877 -1.4578 -1.3079 2.8126 1.7785 1.4779 -3.2563 -1.4578 -1.3079 2.8126 -82.1275 -6.7601 30.4702 -0.1225 2.2915 -35.1303 19.9315 12.4178 -31.0956 0.3890 -1244.1939 -810.2192 -463.1482 17.4346 -14.1106 -76.9572 26.0600 -5.4803 25.8479 -296.6703 -302.1568 -211.0077 -35.6487 -18.6069 16.1104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3143524 RMSD=8.583e-09 Dipole=0.6485963,-0.6753207,0.0604195 Quadrupole=0.2479201,-2.688676,2.4407559,-1.6342709,0.9942724,-0.7861497 PG=C01 [X(H18O9)] 0 1.7993729022 -1.7580297762 2.2282475475 0 2.219146238 -1.6637230973 1.348147487 0 2.0318329289 -2.6337543687 2.5488546549 0 -3.8484673706 -0.5291496583 1.0286093331 0 -0.7566929309 0.786087019 -3.4324901324 0 0.8275086445 -1.8678236787 -1.0346944887 0 -2.0287507283 1.8713529574 -0.7697024331 0 -2.6042438994 1.298734196 -0.2236788629 0 -0.5872318842 -0.6963645512 1.3704210409 0 -0.4934100547 -1.1073243405 0.4720837912 0 -1.3543768562 2.1845868763 -0.1427666112 0 0.0983268374 -1.1460021762 1.9043080218 0 -0.509298421 0.6022485685 -2.5216748676 0 -1.1617150753 1.0838691538 -1.9375335424 0 -3.1808444515 0.1571562225 1.1107548495 0 -2.3564806501 -0.2884988795 1.3911340539 0 -0.1386998965 -1.7745385953 -1.0695148922 0 -0.3070956992 -1.0748737315 -1.7281199273 0 1.8786011923 1.1246781544 -1.079831337 0 1.4446537085 1.5454530982 -0.313812759 0 1.1624426891 1.0345702664 -1.7360763278 0 0.1762731195 1.8752988517 1.0250790872 0 0.3469378721 2.338360246 1.8506036298 0 -0.0822381888 0.9475491937 1.260222539 0 2.6184308573 -1.3256517554 -0.4028701336 0 3.4780134352 -1.5394468187 -0.7775882203 0 2.4293611782 -0.3751493925 -0.6476779435