Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization basicity/ CONF60 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5791,2.6883,-3.6212;-1.5032,3.6338,-3.4734;-2.3552,2.5631,-4.1724;1.075,1.1114,.3066;-1.8819,-1.4168,-.5365;2.5584,-2.1628,2.5046;-.6617,-1.6807,2.3375;-.8952,-1.8665,1.3843;.2183,1.6329,.3015;-.3315,1.4069,1.1489;-1.1528,-2.3054,2.8783;-.3168,1.3793,-.5771;-1.1901,-1.9866,-.1904;-.4414,-1.8912,-.8041;2.3134,.0638,.194;2.2937,-.5253,1.0086;2.0464,-1.3757,2.3085;1.1023,-1.5971,2.4402;-1.1214,.9731,2.3055;-1.0315,.0094,2.4793;-1.012,1.4412,3.1367;.9287,-1.207,-1.8699;1.6143,-.857,-1.2729;1.3675,-1.7444,-2.5334;-.9444,.905,-1.7445;-1.2037,1.5742,-2.422;-.3435,.2669,-2.1613;3.1781,.484,.1669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228756/Gau-29418.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228756/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF60 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 8 9 9 10 12 13 14 15 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 17 8 11 18 20 13 10 12 19 25 14 22 16 23 28 17 18 20 21 23 24 27 26 27 0.96 0.9601 1.6794 1.003 1.626 0.9607 0.9592 0.9987 0.9612 1.769 1.7359 1.6066 1.0351 1.0594 1.4662 1.4078 0.9728 1.8657 1.0054 1.8677 0.9618 1.5729 0.9787 0.9833 0.9602 0.9741 0.9601 1.9686 0.9869 0.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 13 4 4 4 16 16 23 6 6 16 7 10 10 20 7 14 14 14 23 23 24 15 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 18 19 19 19 20 22 22 22 22 22 22 23 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 22 16 23 28 23 28 28 16 18 18 17 20 21 21 19 23 24 27 24 27 27 22 26 27 27 25 106.2993 121.722 120.2779 107.2628 107.2961 102.079 120.4972 118.5524 99.2994 109.628 108.1267 110.9998 116.1694 105.5919 118.0176 164.0461 107.8439 94.9864 113.9033 109.8817 107.2464 121.9933 121.9192 107.5677 112.6568 164.7752 112.341 118.5049 108.3266 163.578 107.3678 121.6823 83.3737 107.6361 106.0535 127.7442 157.2062 117.2591 107.5512 108.2832 145.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 7 9 9 15 1 9 7 9 9 15 1 4 8 10 12 16 26 4 8 10 12 16 26 15 13 19 25 17 25 15 13 19 25 17 25 5 4 5 7 5 24 5 4 5 7 5 24 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.3812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9456 175.5665 176.0335 173.5493 177.2307 177.7735 181.1796 178.2109 185.4921 185.3369 178.9815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 11 11 18 18 20 20 10 10 10 12 12 12 8 11 20 8 11 18 4 4 12 12 4 4 10 10 5 8 13 13 13 4 4 23 23 28 28 4 16 28 6 16 10 21 14 24 27 14 23 24 12 26 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 14 14 14 15 15 15 15 15 15 15 15 15 17 17 19 19 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 20 20 20 19 19 19 19 25 25 25 25 14 14 22 22 22 17 17 17 17 17 17 23 23 23 18 18 20 20 23 23 23 27 27 27 27 27 12 27 12 27 5 14 5 14 5 14 16 23 28 16 23 28 17 17 17 19 19 19 20 21 20 21 26 27 26 27 22 22 23 24 27 6 18 6 18 6 18 22 22 22 7 7 7 7 15 15 15 25 25 25 22 22 -8.458 -129.2088 -147.6459 91.6033 94.3463 -141.1343 -133.287 -8.7676 -31.0877 93.4317 -1.1821 110.2743 -122.0704 -119.217 -7.7605 119.8948 53.8712 176.8354 -51.9764 -41.0659 -158.5781 69.0019 -38.0073 89.4515 79.6761 -152.8652 -122.7677 -1.059 118.8236 -119.4676 54.7023 -77.1449 68.3585 -167.165 -36.4364 172.5501 42.6942 72.4514 -57.4044 -65.0961 165.0481 -27.5292 83.4873 -149.8108 -148.7731 -11.6244 -12.0647 -144.8816 -43.52 -176.1194 44.4277 49.2066 -57.0105 174.5676 40.0255 167.6451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 607.8214754449 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.32D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 27 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00060 0.00085 0.00209 0.00331 0.00412 0.00435 0.00596 0.00672 0.00766 0.00913 0.00994 0.01113 0.01223 0.01326 0.01597 0.01736 0.01949 0.01980 0.02281 0.02569 0.02919 0.03137 0.03574 0.03688 0.04262 0.04644 0.04856 0.05256 0.05537 0.05682 0.06329 0.06344 0.06492 0.07012 0.07306 0.07507 0.07651 0.07821 0.08062 0.08350 0.08836 0.09169 0.09865 0.10129 0.10901 0.11549 0.11743 0.12388 0.12725 0.13552 0.14072 0.14412 0.15537 0.15796 0.16128 0.17332 0.18074 0.20077 0.35746 0.39390 0.43234 0.45030 0.46638 0.49323 0.49804 0.50019 0.51173 0.51616 0.52356 0.55107 0.55249 0.55360 0.55423 0.55465 0.55572 0.55648 0.63453 -2.46184321e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.81998 1.82032 3.24647 1.89806 3.08448 1.82527 1.81742 1.87952 1.82128 3.40998 3.33592 3.14176 1.94470 1.96727 2.82073 2.78500 1.83864 3.64449 1.88908 3.56865 1.82283 3.07980 1.85099 1.85902 1.81833 1.84553 1.82071 3.64904 1.86024 1.84120 1.86138 2.23012 2.18029 1.87624 1.82308 1.75895 2.12505 2.12087 1.70930 1.91057 1.88830 1.94251 2.09220 1.82365 2.09856 2.73477 1.88280 1.66203 2.02625 1.88644 1.87195 2.11729 2.23777 1.88906 2.08101 2.83491 2.03747 2.17676 1.90924 2.78794 1.86487 2.14418 1.38358 1.87646 1.91786 2.21918 2.69645 2.10347 1.89507 1.90455 2.51224 2.97806 2.92788 3.06639 3.06160 2.98408 3.14256 3.11385 3.15766 3.10352 3.25728 3.22965 3.17945 0.67484 -1.54691 -2.28377 1.77767 1.82091 -2.23951 -2.14944 0.07332 -0.42077 1.80199 0.06828 1.98244 -2.06448 -1.99926 -0.08510 2.15116 0.91510 3.03835 -0.88877 -0.59667 -2.66340 1.26115 -0.71505 1.78581 1.34100 -2.44133 -2.29754 -0.09031 1.92668 -2.14928 0.69758 -1.71539 1.34150 -2.76456 -0.53855 -2.94877 0.65278 1.60199 -1.07964 -0.76379 2.83776 -0.47805 1.45474 -2.65858 -2.94127 -0.17400 -0.27605 -2.86938 -0.71900 -3.05119 0.75438 0.81952 -0.99900 2.97170 0.73472 3.05820 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00084 0.00007 -0.00037 0.00003 0.00003 0.00005 0.00003 0.00003 0.00062 -0.00001 -0.00004 0.00008 0.00023 -0.00014 0.00001 0.00076 0.00009 -0.00028 0.00004 -0.00005 0.00004 -0.00005 0.00001 0.00004 0.00002 -0.00031 -0.00006 0.00001 -0.00001 0.00027 0.00035 -0.00019 -0.00022 0.00010 0.00024 0.00047 -0.00050 -0.00005 -0.00005 0.00019 -0.00005 0.00014 0.00032 -0.00121 -0.00037 0.00033 0.00007 -0.00005 -0.00020 0.00019 -0.00007 -0.00005 -0.00011 0.00009 -0.00001 -0.00003 0.00009 0.00015 -0.00003 0.00030 0.00004 0.00001 -0.00026 -0.00006 -0.00003 0.00009 -0.00007 0.00015 0.00062 -0.00005 -0.00002 -0.00002 0.00004 0.00054 0.00045 0.00003 0.00049 0.00007 0.00029 0.00007 -0.00004 0.00300 0.00275 -0.00151 -0.00177 0.00100 0.00151 0.00116 0.00167 0.00062 0.00113 0.00019 0.00019 0.00072 0.00003 0.00003 0.00056 -0.00165 -0.00193 -0.00156 -0.00104 -0.00114 -0.00136 -0.00069 -0.00057 -0.00067 -0.00055 0.00013 0.00027 0.00015 0.00029 0.00077 0.00036 -0.00133 -0.00110 -0.00107 -0.00024 0.00025 -0.00060 -0.00011 -0.00060 -0.00010 0.00036 0.00008 -0.00010 0.00176 0.00123 0.00185 0.00179 -0.00058 -0.00095 -0.00062 0.00009 0.00009 0.00049 0.00003 0.00022 -0.00001 -0.00001 -0.00009 -0.00000 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-1.54425 -2.28507 1.77617 1.82207 -2.23780 -2.14821 0.07511 -0.42007 1.80324 0.06849 1.98262 -2.06388 -1.99921 -0.08508 2.15160 0.91313 3.03617 -0.89058 -0.59781 -2.66464 1.25969 -0.71571 1.78524 1.34039 -2.44184 -2.29762 -0.09026 1.92651 -2.14931 0.69851 -1.71494 1.34011 -2.76580 -0.53962 -2.94872 0.65284 1.60172 -1.07991 -0.76412 2.83743 -0.47748 1.45508 -2.65837 -2.93954 -0.17246 -0.27437 -2.86769 -0.71970 -3.05234 0.75354 0.81931 -0.99918 2.97203 0.73520 3.05882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.001735 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.160584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 8 9 9 10 12 13 14 15 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 17 8 11 18 20 13 10 12 19 25 14 22 16 23 28 17 18 20 21 23 24 27 26 27 0.9631 0.9633 1.718 1.0044 1.6322 0.9659 0.9617 0.9946 0.9638 1.8045 1.7653 1.6625 1.0291 1.041 1.4927 1.4738 0.973 1.9286 0.9997 1.8884 0.9646 1.6298 0.9795 0.9837 0.9622 0.9766 0.9635 1.931 0.9844 0.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 13 4 4 4 16 16 23 6 6 16 7 10 10 20 7 14 14 14 23 23 24 15 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 18 19 19 19 20 22 22 22 22 22 22 23 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 22 16 23 28 23 28 28 16 18 18 17 20 21 21 19 23 24 27 24 27 27 22 26 27 27 25 106.6494 127.7764 124.9212 107.5007 104.4548 100.7806 121.7566 121.5168 97.9356 109.4676 108.1914 111.2978 119.8741 104.4872 120.2384 156.6908 107.8763 95.2271 116.0954 108.0849 107.2546 121.3116 128.2146 108.235 119.2332 162.4283 116.7384 124.7192 109.3917 159.7372 106.8493 122.8526 79.2735 107.5133 109.8854 127.1497 154.4951 120.5197 108.5796 109.123 143.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 7 9 9 15 1 9 7 9 9 15 4 8 10 12 16 26 4 8 10 12 16 15 13 19 25 17 25 15 13 19 25 17 5 4 5 7 5 24 5 4 5 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.7551 175.6913 175.4166 170.9754 180.0554 178.4107 180.9208 177.8187 186.6284 185.045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 11 11 18 18 20 20 10 10 10 12 12 12 8 11 20 8 11 18 4 4 12 12 4 4 10 10 5 8 13 13 13 4 4 23 23 28 28 4 16 28 6 16 10 21 14 24 27 14 23 24 12 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 14 14 14 15 15 15 15 15 15 15 15 15 17 17 19 19 22 22 22 22 22 22 25 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 20 20 20 19 19 19 19 25 25 25 25 14 14 22 22 22 17 17 17 17 17 17 23 23 23 18 18 20 20 23 23 23 27 27 27 27 12 27 12 27 5 14 5 14 5 14 16 23 28 16 23 28 17 17 17 19 19 19 20 21 20 21 26 27 26 27 22 22 23 24 27 6 18 6 18 6 18 22 22 22 7 7 7 7 15 15 15 25 25 25 22 38.6656 -88.6312 -130.8504 101.8528 104.3307 -128.3145 -123.1537 4.2011 -24.1081 103.2466 3.9121 113.5853 -118.2862 -114.5492 -4.876 123.2524 52.4311 174.0847 -50.9227 -34.1867 -152.6015 72.2586 -40.9691 102.3194 76.8337 -139.8777 -131.6392 -5.1743 110.3904 -123.1446 39.9683 -98.2844 76.862 -158.3977 -30.8568 -168.9523 37.4015 91.7871 -61.8591 -43.762 162.5918 -27.3901 83.3506 -152.3256 -168.5224 -9.9693 -15.8163 -164.4034 -41.1959 -174.8206 43.223 46.9553 -57.2382 170.266 42.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249284792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.72292 3.73845 3.76385 3.76530 3.77607 3.78719 3.79383 3.80749 3.81298 4.80586 4.82227 4.83781 4.85344 4.86414 4.87379 4.89031 4.90112 4.96877 5.19989 5.21288 5.22382 5.24528 5.27922 5.29587 5.36126 5.38015 5.48587 5.51590 5.51950 5.53863 5.54862 5.56847 5.57582 5.58308 5.64851 5.75066 49.71332 49.73475 49.74368 49.75616 49.78053 49.78548 49.79202 49.80966 49.82605 1-A. -1.1410 -0.8436 -0.8477 1.6529 -0.4635 -34.8442 -47.7084 -3.4910 0.5407 1.5451 27.2086 -7.1722 -20.0364 -3.4910 0.5407 1.5451 -135.2318 -24.8341 -15.0441 23.2790 44.1199 17.0586 -0.8091 -0.9749 -11.5992 15.9574 -420.9044 -475.9498 -520.2424 -299.0105 68.4054 65.2887 -58.1794 -4.4477 58.2271 -309.9674 -320.5957 -135.6810 8.5289 -31.9214 11.2243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.236509 4.289474 4.391037 5.213553 5.084278 6.131171 0.000000 5.499603 5.990225 6.221318 2.606159 3.521956 4.283869 4.564082 4.001233 3.291030 3.894660 5.403364 3.065817 3.240468 2.401057 1.888446 2.395327 3.642968 3.922121 4.951921 4.850081 5.809566 0.976615 0.000000 5.529151 6.088662 6.117694 4.054259 3.801022 5.388363 5.457713 4.711113 4.570887 5.170323 6.165744 4.066761 3.545490 2.581420 3.438056 3.853668 4.874054 5.044790 6.160077 5.987242 7.076540 0.963480 1.564731 0.000000 2.702124 3.384898 3.341832 2.919300 2.311281 6.347408 4.858806 4.142104 2.509086 3.044161 5.636473 1.473759 2.987094 2.829152 3.907768 4.462250 5.453248 5.266896 4.116557 4.405289 4.972019 2.778475 3.147991 3.560904 0.000000 1.717955 2.430228 2.402896 3.680056 3.066763 7.316261 5.765876 5.047377 3.160528 3.731101 6.512936 2.148137 3.844686 3.714595 4.734796 5.367028 6.416093 6.237292 4.803512 5.195886 5.588919 3.525778 3.948809 4.183621 0.984395 0.000000 3.159319 3.806146 3.807423 3.017528 2.478636 6.112331 5.010264 4.234194 2.927624 3.567085 5.797059 2.009054 2.925537 2.462089 3.598301 4.196481 5.283460 5.197210 4.685131 4.842144 5.583224 1.930989 2.442415 2.627563 0.974323 1.595853 0.000000 6.832504 7.079081 7.698784 2.231535 5.259067 3.688528 5.084106 4.996416 3.213848 3.774139 5.995685 3.719536 4.980230 4.432443 0.964598 1.581710 3.121336 3.836945 4.842286 4.920403 5.397714 3.488616 2.527848 3.979843 4.631040 5.370545 4.300727 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -4.48889187e-01 -3.31907995e-01 -3.33528097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001257122 -0.002143031 0.001760238 0.000764079 0.003937801 -0.000063901 -0.002914848 -0.000428585 -0.002714555 -0.000712415 0.000429167 0.000059987 -0.002953306 0.001728627 -0.001878430 0.002140018 -0.002609479 0.001550082 0.000963349 0.001984417 0.000240722 -0.000454987 -0.001272276 0.000140682 -0.000370050 0.000756172 0.000125397 0.001206589 0.000502445 -0.001706822 -0.001263428 -0.002115708 0.001861176 0.001021618 0.000551641 0.001860240 0.000488457 -0.000891027 0.001435432 0.001914088 0.000258407 -0.002502193 -0.001784806 0.000030564 -0.001833422 0.001039986 0.000230586 -0.000103525 0.000024380 0.001558525 -0.000393242 -0.002197146 -0.001149664 0.001030382 -0.000172841 0.000500136 -0.000939460 -0.000104516 -0.001788490 0.001273421 -0.000774626 0.001610631 0.002942487 -0.004677587 0.001791415 0.001115772 0.003188821 0.001076973 0.001903084 0.001525367 -0.001886549 -0.002574754 -0.001309327 -0.000574750 -0.000386199 -0.000168460 -0.000181898 -0.000471535 0.001545678 -0.002794537 -0.001361060 0.002778790 0.000888487 -0.000370003 0.004677587 0.001629328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662159594322 -688.662161946492 -0.000002352170 -688.662161960314 -0.000000013822 -688.662161968583 -0.000000008268 -688.662161970341 -0.000000001759 -688.662161970359 -0.000000000018 -688.662161970 6 6.864461552452e+02 -2.829011912634e+03 8.473712071451e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10694.600S Tue Aug 1 12:15:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.598890 0.302389 0.305464 0.402667 0.276416 0.310414 -0.755109 0.437380 -0.587635 0.482622 0.327903 0.471241 -0.590265 0.355550 -0.767908 0.454845 -0.668313 0.389349 -0.661700 0.394424 0.309457 -0.705853 0.361234 0.337675 -0.786544 0.518993 0.358762 0.325432 1.00000 -19.31318 -19.28418 -19.27419 -19.27170 -19.27056 -19.26797 -19.26633 -19.25805 -19.25075 -1.21985 -1.17360 -1.16642 -1.16497 -1.15998 -1.15348 -1.14795 -1.14236 -1.13513 -0.72524 -0.71849 -0.69925 -0.69463 -0.69190 -0.68323 -0.68019 -0.67853 -0.67112 -0.65950 -0.59164 -0.56999 -0.56458 -0.56167 -0.53710 -0.52973 -0.52157 -0.51655 -0.50498 -0.48559 -0.47376 -0.47031 -0.46880 -0.46495 -0.46200 -0.45309 -0.44722 -0.13089 -0.10269 -0.09578 -0.08231 -0.07503 -0.05529 -0.05009 -0.03583 -0.01828 -0.01356 -0.00965 -0.00578 0.00343 0.01098 0.01326 0.01844 0.02413 0.03392 0.03571 0.04333 0.05044 0.05694 0.06226 0.07185 0.07732 0.07979 0.08291 0.09237 0.09728 0.10914 0.10971 0.11330 0.11612 0.12516 0.13216 0.13644 0.14221 0.15090 0.15421 0.16043 0.16594 0.16684 0.17537 0.17766 0.18512 0.20950 0.22043 0.23001 0.23773 0.26193 0.27264 0.29805 0.31854 0.33179 0.33713 0.37059 0.38249 0.38729 0.38763 0.39991 0.40488 0.40911 0.42305 0.43181 0.45205 0.45602 0.46170 0.46468 0.48198 0.49290 0.51142 0.51901 0.54097 0.55762 0.76996 0.77824 0.79123 0.81186 0.81958 0.82212 0.83800 0.84332 0.85637 0.87293 0.87992 0.88399 0.88656 0.90296 0.90511 0.91718 0.92150 0.93558 0.94266 0.94802 0.95200 0.96151 0.96908 0.97451 0.98224 1.01113 1.01723 1.05252 1.08404 1.12238 1.12259 1.13980 1.14813 1.16174 1.16395 1.17889 1.18396 1.19919 1.20475 1.22079 1.23865 1.25335 1.27712 1.28798 1.30656 1.31014 1.32618 1.34177 1.35504 1.35903 1.36981 1.39261 1.39940 1.40956 1.43704 1.45210 1.47591 1.47922 1.49803 1.50521 1.51069 1.53634 1.54657 1.57713 1.59712 1.61628 1.63013 1.65277 1.67438 1.69481 1.73578 1.78097 1.79290 1.84807 1.88201 1.89434 1.90245 1.90647 1.91353 1.94558 1.96093 1.99505 2.03014 2.10846 2.11629 2.13764 2.14409 2.15622 2.17032 2.20611 2.22043 2.24363 2.26832 2.27767 2.33043 2.35452 2.36643 2.38885 2.42759 2.43102 2.44861 2.48189 2.52103 2.54608 2.58326 2.58705 2.61864 2.62529 2.67599 2.67926 2.69132 2.72757 2.93924 2.94036 2.95252 2.96107 2.98033 2.98909 3.00055 3.00201 3.00608 3.01089 3.01573 3.01674 3.03966 3.04506 3.06240 3.09996 3.12596 3.14224 3.15616 3.16464 3.17294 3.18800 3.19178 3.19921 3.21071 3.25916 3.48868 3.55829 3.56089 3.57279 3.58392 3.59048 3.60351 3.61255 3.61897 3.69857 3.70819 3.72872 3.75716 3.76072 3.77269 3.77974 3.78749 3.80738 3.82394 4.79722 4.81949 4.82540 4.85147 4.86014 4.88479 4.89774 4.90250 4.95759 5.20653 5.21893 5.24335 5.26218 5.26597 5.29334 5.35190 5.36594 5.48631 5.50241 5.51419 5.53203 5.53963 5.54004 5.55418 5.56896 5.61714 5.69942 49.71619 49.73095 49.74654 49.75651 49.77634 49.78272 49.79302 49.80585 49.83133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.622528 0.310752 0.308300 0.410882 0.290244 0.324704 -0.721304 0.409542 -0.570451 0.491953 0.330758 0.469822 -0.590956 0.343484 -0.752091 0.451634 -0.699855 0.388000 -0.686677 0.388257 0.325744 -0.709734 0.358869 0.342380 -0.837093 0.550649 0.365310 0.329405 1.00000 -3.67262573e-01 -4.13904835e-01 -4.58889100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9335 -1.0520 -1.1664 1.8272 3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613 28.9796 -6.2529 -22.7268 -1.1276 1.3938 1.6613 -143.9669 -20.0480 -14.5069 27.6264 35.9156 7.6861 6.1761 -2.6539 -7.9212 8.5234 -244.3469 -483.4923 -511.0276 -255.8102 125.1675 71.6692 -51.8603 0.7422 30.1421 -314.1312 -308.0268 -108.2341 53.5631 -46.4208 20.9510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.662162 8.358E-9 2.353E-5 -4.0690031,-6.071894,10.1408971,-9.2702863,5.0778564,-14.1106892 C01 [X(H19O9)] 0.4438419 0.4087554 -0.3907705 -0.000019155 0.000048347 -0.000033203 0.000005685 -0.000016030 0.000009286 0.000014677 -0.000018354 0.000014266 0.000013227 0.000001126 -0.000011909 0.000005265 0.000003360 -0.000001399 0.000012993 0.000017500 -0.000015070 -0.000032015 -0.000034084 -0.000012711 -0.000009730 0.000000199 0.000016103 0.000013559 0.000000517 0.000028320 -0.000010787 -0.000010315 0.000015518 0.000007118 -0.000002949 -0.000007840 -0.000021056 -0.000023443 -0.000061090 0.000036244 0.000008141 0.000032757 -0.000032072 -0.000011666 -0.000035929 -0.000000347 0.000016392 0.000001755 -0.000003235 -0.000025015 0.000011276 -0.000045453 -0.000048650 0.000007509 0.000046355 0.000060250 -0.000008177 -0.000013103 -0.000001848 0.000020634 0.000005130 0.000032232 -0.000008911 0.000001131 0.000000154 -0.000012739 -0.000063918 0.000008780 -0.000037005 0.000031349 -0.000020174 0.000020568 0.000036944 0.000006547 0.000012310 -0.000009636 0.000027766 0.000017680 -0.000001284 -0.000019651 0.000020133 0.000040063 -0.000007070 0.000024596 -0.000007948 0.000007937 -0.000006727 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9341,2.554,-3.5696;-1.6082,3.4104,-3.8662;-2.8179,2.4522,-3.9388;1.1816,1.1032,.3436;-1.6844,-.9622,-.6446;2.4737,-2.2414,2.6713;-.8029,-1.7201,2.351;-1.015,-1.818,1.3842;.3295,1.6348,.3363;-.2186,1.4158,1.1793;-1.3409,-2.359,2.8319;-.1962,1.3945,-.5295;-1.1719,-1.6881,-.2658;-.3893,-1.7589,-.8395;2.4202,.0456,.2366;2.3473,-.591,1.0039;1.9446,-1.5546,2.2551;.9999,-1.752,2.4221;-1.024,.9805,2.3583;-1.0245,.0183,2.5632;-1.1145,1.4811,3.1751;1.0752,-1.1267,-1.9235;1.7715,-.8233,-1.3095;1.4992,-1.6696,-2.5972;-.8379,.881,-1.7528;-1.2242,1.5009,-2.4127;-.2138,.2835,-2.2033;3.3063,.4258,.2634; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization basicity/ CONF60 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9341,2.554,-3.5696;-1.6082,3.4104,-3.8662;-2.818,2.4522,-3.9388;1.1816,1.1032,.3436;-1.6844,-.9622,-.6446;2.4737,-2.2414,2.6713;-.8029,-1.7201,2.351;-1.015,-1.818,1.3842;.3295,1.6348,.3363;-.2186,1.4158,1.1793;-1.3409,-2.359,2.8319;-.1962,1.3945,-.5295;-1.1719,-1.6881,-.2658;-.3893,-1.7589,-.8395;2.4202,.0456,.2366;2.3473,-.591,1.0039;1.9446,-1.5546,2.2551;.9999,-1.752,2.4221;-1.024,.9805,2.3583;-1.0245,.0183,2.5632;-1.1145,1.4811,3.1751;1.0752,-1.1267,-1.9235;1.7715,-.8233,-1.3095;1.4992,-1.6696,-2.5972;-.8379,.881,-1.7528;-1.2242,1.5009,-2.4127;-.2138,.2835,-2.2033;3.3063,.4258,.2634; Optimization basicity/ CONF60 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 8 9 9 10 12 13 14 15 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 17 8 11 18 20 13 10 12 19 25 14 22 16 23 28 17 18 20 21 23 24 27 26 27 0.9631 0.9633 1.718 1.0044 1.6322 0.9659 0.9617 0.9946 0.9638 1.8045 1.7653 1.6625 1.0291 1.041 1.4927 1.4738 0.973 1.9286 0.9997 1.8884 0.9646 1.6298 0.9795 0.9837 0.9622 0.9766 0.9635 1.931 0.9844 0.9743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 13 4 4 4 16 16 23 6 6 16 7 10 10 20 7 14 14 14 23 23 24 15 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 18 19 19 19 20 22 22 22 22 22 22 23 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 22 16 23 28 23 28 28 16 18 18 17 20 21 21 19 23 24 27 24 27 27 22 26 27 27 25 106.6494 127.7764 124.9212 107.5007 104.4548 100.7806 121.7566 121.5168 97.9356 109.4676 108.1914 111.2978 119.8741 104.4872 120.2384 156.6908 107.8763 95.2271 116.0954 108.0849 107.2546 121.3116 128.2146 108.235 119.2332 162.4283 116.7384 124.7192 109.3917 159.7372 106.8493 122.8526 79.2735 107.5133 109.8854 127.1497 154.4951 120.5197 108.5796 109.123 143.941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 7 9 9 15 1 9 7 9 9 15 1 4 8 10 12 16 26 4 8 10 12 16 26 15 13 19 25 17 25 15 13 19 25 17 25 5 4 5 7 5 24 5 4 5 7 5 24 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.6305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.7551 175.6913 175.4166 170.9754 180.0554 178.4107 180.9208 177.8187 186.6284 185.045 182.169 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 11 11 18 18 20 20 10 10 10 12 12 12 8 11 20 8 11 18 4 4 12 12 4 4 10 10 5 8 13 13 13 4 4 23 23 28 28 4 16 28 6 16 10 21 14 24 27 14 23 24 12 26 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 14 14 14 15 15 15 15 15 15 15 15 15 17 17 19 19 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 20 20 20 19 19 19 19 25 25 25 25 14 14 22 22 22 17 17 17 17 17 17 23 23 23 18 18 20 20 23 23 23 27 27 27 27 27 12 27 12 27 5 14 5 14 5 14 16 23 28 16 23 28 17 17 17 19 19 19 20 21 20 21 26 27 26 27 22 22 23 24 27 6 18 6 18 6 18 22 22 22 7 7 7 7 15 15 15 25 25 25 22 22 38.6656 -88.6312 -130.8504 101.8528 104.3307 -128.3145 -123.1537 4.2011 -24.1081 103.2466 3.9121 113.5853 -118.2862 -114.5492 -4.876 123.2524 52.4311 174.0847 -50.9227 -34.1867 -152.6015 72.2586 -40.9691 102.3194 76.8337 -139.8777 -131.6392 -5.1743 110.3904 -123.1446 39.9683 -98.2844 76.862 -158.3977 -30.8568 -168.9523 37.4015 91.7871 -61.8591 -43.762 162.5918 -27.3901 83.3506 -152.3256 -168.5224 -9.9693 -15.8163 -164.4034 -41.1959 -174.8206 43.223 46.9553 -57.2382 170.266 42.0963 175.2217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00031 0.00048 0.00049 0.00055 0.00074 0.00122 0.00133 0.00148 0.00178 0.00221 0.00322 0.00334 0.00370 0.00491 0.00543 0.00575 0.00661 0.00667 0.00793 0.00928 0.00954 0.01025 0.01072 0.01136 0.01250 0.01266 0.01377 0.01500 0.01544 0.01585 0.01616 0.01717 0.01763 0.01789 0.01873 0.02059 0.02161 0.02254 0.02430 0.02483 0.02542 0.02695 0.02931 0.03013 0.03184 0.03497 0.03938 0.04369 0.05492 0.05574 0.06025 0.06129 0.06279 0.07274 0.07821 0.08250 0.08561 0.10356 0.31086 0.33746 0.36140 0.39758 0.41712 0.45052 0.45755 0.46461 0.47088 0.47701 0.48905 0.52445 0.53130 0.53443 0.53486 0.53565 0.53986 0.54019 0.54177 Angle between quadratic step and forces= 72.05 degrees. 1 2 3 0.00184739 0.00000595 0.00000000 0.00001567 0.00000250 0.00000250 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.81998 1.82032 3.24647 1.89806 3.08448 1.82527 1.81742 1.87952 1.82128 3.40998 3.33592 3.14176 1.94470 1.96727 2.82073 2.78500 1.83864 3.64449 1.88908 3.56865 1.82283 3.07980 1.85099 1.85902 1.81833 1.84553 1.82071 3.64904 1.86024 1.84120 1.86138 2.23012 2.18029 1.87624 1.82308 1.75895 2.12505 2.12087 1.70930 1.91057 1.88830 1.94251 2.09220 1.82365 2.09856 2.73477 1.88280 1.66203 2.02625 1.88644 1.87195 2.11729 2.23777 1.88906 2.08101 2.83491 2.03747 2.17676 1.90924 2.78794 1.86487 2.14418 1.38358 1.87646 1.91786 2.21918 2.69645 2.10347 1.89507 1.90455 2.51224 2.97806 2.92788 3.06639 3.06160 2.98408 3.14256 3.11385 3.15766 3.10352 3.25728 3.22965 3.17945 0.67484 -1.54691 -2.28377 1.77767 1.82091 -2.23951 -2.14944 0.07332 -0.42077 1.80199 0.06828 1.98244 -2.06448 -1.99926 -0.08510 2.15116 0.91510 3.03835 -0.88877 -0.59667 -2.66340 1.26115 -0.71505 1.78581 1.34100 -2.44133 -2.29754 -0.09031 1.92668 -2.14928 0.69758 -1.71539 1.34150 -2.76456 -0.53855 -2.94877 0.65278 1.60199 -1.07964 -0.76379 2.83776 -0.47805 1.45474 -2.65858 -2.94127 -0.17400 -0.27605 -2.86938 -0.71900 -3.05119 0.75438 0.81952 -0.99900 2.97170 0.73472 3.05820 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00043 -0.00000 -0.00013 0.00004 -0.00004 -0.00020 -0.00002 0.00078 0.00186 0.00076 -0.00015 0.00052 0.00055 -0.00172 -0.00016 0.00475 0.00008 -0.00045 -0.00001 -0.00084 -0.00013 -0.00016 -0.00002 0.00010 0.00001 -0.00431 -0.00004 0.00022 0.00021 0.00059 -0.00066 0.00006 -0.00129 0.00008 0.00014 0.00078 -0.00007 0.00037 -0.00038 0.00004 0.00012 -0.00017 0.00284 -0.00507 -0.00026 0.00103 -0.00032 -0.00026 0.00017 -0.00035 0.00018 0.00031 0.00040 0.00097 -0.00016 0.00004 0.00004 -0.00075 -0.00180 0.00227 0.00008 -0.00037 -0.00115 0.00070 0.00099 0.00010 -0.00070 0.00025 0.00286 -0.00036 -0.00072 -0.00002 -0.00020 -0.00030 0.00010 -0.00072 0.00028 0.00070 0.00045 0.00032 0.00012 -0.00127 -0.00068 -0.00230 -0.00171 0.00306 0.00598 0.00240 0.00533 0.00208 0.00501 -0.00007 -0.00009 -0.00010 -0.00002 -0.00004 -0.00005 -0.00783 -0.00879 -0.00763 0.00020 -0.00037 -0.00114 0.00073 0.00091 0.00063 0.00080 0.00000 -0.00032 -0.00013 -0.00046 0.00528 0.00233 -0.00530 -0.00578 -0.00429 0.00054 -0.00212 -0.00036 -0.00302 -0.00001 -0.00267 0.00416 0.00422 0.00393 0.00673 0.00887 -0.00037 -0.00027 -0.00484 -0.00615 -0.00566 -0.00162 0.00016 0.00155 0.00247 0.00225 -0.00004 -0.00004 0.00043 -0.00000 -0.00013 0.00004 -0.00004 -0.00020 -0.00002 0.00077 0.00186 0.00077 -0.00015 0.00053 0.00055 -0.00172 -0.00015 0.00476 0.00008 -0.00045 -0.00001 -0.00085 -0.00013 -0.00016 -0.00002 0.00010 0.00001 -0.00431 -0.00004 0.00022 0.00021 0.00059 -0.00066 0.00006 -0.00129 0.00008 0.00014 0.00078 -0.00007 0.00037 -0.00038 0.00004 0.00012 -0.00018 0.00284 -0.00507 -0.00025 0.00102 -0.00032 -0.00026 0.00017 -0.00035 0.00018 0.00031 0.00040 0.00097 -0.00016 0.00004 0.00004 -0.00075 -0.00179 0.00227 0.00008 -0.00038 -0.00115 0.00070 0.00099 0.00010 -0.00070 0.00025 0.00286 -0.00036 -0.00072 -0.00002 -0.00020 -0.00030 0.00010 -0.00072 0.00028 0.00069 0.00045 0.00032 0.00012 -0.00127 -0.00068 -0.00230 -0.00171 0.00306 0.00598 0.00240 0.00533 0.00208 0.00501 -0.00007 -0.00009 -0.00010 -0.00002 -0.00004 -0.00005 -0.00783 -0.00879 -0.00763 0.00020 -0.00037 -0.00114 0.00073 0.00091 0.00063 0.00080 0.00000 -0.00032 -0.00013 -0.00045 0.00527 0.00233 -0.00530 -0.00578 -0.00429 0.00054 -0.00212 -0.00036 -0.00301 -0.00001 -0.00266 0.00416 0.00422 0.00393 0.00673 0.00887 -0.00037 -0.00027 -0.00483 -0.00615 -0.00566 -0.00161 0.00015 0.00155 0.00247 0.00225 1.81994 1.82028 3.24689 1.89806 3.08435 1.82532 1.81738 1.87932 1.82126 3.41075 3.33778 3.14253 1.94455 1.96779 2.82128 2.78328 1.83849 3.64925 1.88916 3.56820 1.82281 3.07895 1.85086 1.85885 1.81831 1.84564 1.82073 3.64473 1.86020 1.84143 1.86159 2.23071 2.17963 1.87630 1.82179 1.75903 2.12520 2.12165 1.70923 1.91094 1.88791 1.94256 2.09232 1.82347 2.10140 2.72970 1.88254 1.66305 2.02593 1.88618 1.87212 2.11694 2.23795 1.88936 2.08141 2.83587 2.03731 2.17680 1.90928 2.78719 1.86308 2.14645 1.38366 1.87609 1.91671 2.21988 2.69744 2.10357 1.89437 1.90480 2.51511 2.97770 2.92716 3.06638 3.06140 2.98379 3.14266 3.11313 3.15794 3.10422 3.25773 3.22996 3.17957 0.67357 -1.54759 -2.28607 1.77595 1.82397 -2.23353 -2.14704 0.07865 -0.41869 1.80700 0.06821 1.98235 -2.06458 -1.99928 -0.08514 2.15111 0.90727 3.02956 -0.89640 -0.59647 -2.66377 1.26001 -0.71431 1.78672 1.34163 -2.44052 -2.29753 -0.09063 1.92654 -2.14973 0.70285 -1.71306 1.33620 -2.77034 -0.54285 -2.94824 0.65066 1.60163 -1.08266 -0.76380 2.83510 -0.47389 1.45896 -2.65465 -2.93454 -0.16513 -0.27641 -2.86965 -0.72384 -3.05734 0.74873 0.81791 -0.99884 2.97325 0.73719 3.06044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.006808 0.001846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.599962e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.5572714661 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0248831933 0.000000 0.963091 0.000000 0.963273 1.545008 0.000000 5.208173 5.552259 6.012856 0.000000 4.580587 5.431744 4.877965 3.668258 0.000000 9.020808 9.557425 9.681221 4.274914 5.470112 0.000000 7.389251 8.100822 7.812137 3.992353 3.213272 3.333297 0.000000 6.670832 7.433363 7.058314 3.800185 2.301466 3.742615 0.994598 0.000000 4.607044 4.956607 5.371299 1.004410 3.429659 5.007584 4.073897 3.850707 0.000000 5.175980 5.600567 5.833155 1.660368 3.336175 4.780186 3.398197 3.336710 1.029089 0.000000 8.091257 8.844257 8.436278 4.953914 3.762330 3.819842 0.963781 1.579437 4.996836 4.270714 0.000000 3.688742 4.146157 4.428916 1.656943 2.789649 5.531233 4.285571 3.827958 1.041033 1.709097 5.167004 0.000000 5.430581 6.256764 5.774229 3.701528 0.965892 4.714235 2.642874 1.662549 3.695720 3.553988 3.174020 3.244052 0.000000 5.332979 6.112889 5.765119 3.472570 1.532910 4.555904 3.217447 2.310840 3.662864 3.766060 3.839927 3.174489 0.972967 0.000000 6.303906 6.662011 7.117847 1.632237 4.317363 3.340852 4.239876 4.073132 2.628120 3.119238 5.163643 3.041765 4.020085 3.508171 0.000000 7.009892 7.441412 7.769888 2.159919 4.371495 2.349526 3.607384 3.599327 3.077621 3.262184 4.479963 3.572573 3.898807 3.500188 0.999659 0.000000 8.114963 8.645441 8.780715 3.361577 4.682861 0.961738 2.754203 3.096322 4.057484 3.828867 3.431411 4.586374 4.010706 3.881469 2.619363 1.629759 0.000000 7.940466 8.543710 8.527156 3.536320 4.151408 1.572867 1.804485 2.267461 4.033694 3.614417 2.452690 4.476994 3.456293 3.545207 3.166237 2.274806 0.979501 0.000000 6.200366 6.707445 6.711013 2.989795 3.637061 4.765836 2.709667 2.963276 2.519593 1.492667 3.387756 3.032501 3.745568 4.258335 4.151906 3.958488 3.905178 3.400995 0.000000 6.698344 7.292660 7.170450 3.312131 3.418613 4.166038 1.765293 2.182272 3.066743 2.125358 2.413275 3.484876 3.307041 3.891039 4.156851 3.764485 3.374138 2.692953 0.983750 0.000000 6.878505 7.317462 7.379157 3.665049 4.569994 5.194873 3.320212 3.755188 3.188615 2.188604 3.861989 3.817684 4.678302 5.209653 4.815587 4.581676 4.406869 3.935791 0.962218 1.588145 0.000000 5.031250 5.617825 5.659216 3.181712 3.045959 4.930625 4.706442 3.973376 3.645444 4.214946 5.474468 3.149062 2.848276 1.928580 2.801628 3.236509 4.289474 4.391037 5.213553 5.084278 6.131171 0.000000 5.499603 5.990225 6.221318 2.606159 3.521956 4.283869 4.564082 4.001233 3.291030 3.894660 5.403364 3.065817 3.240468 2.401057 1.888446 2.395327 3.642968 3.922121 4.951921 4.850081 5.809566 0.976615 0.000000 5.529151 6.088662 6.117694 4.054259 3.801022 5.388363 5.457713 4.711113 4.570887 5.170323 6.165744 4.066761 3.545490 2.581420 3.438056 3.853668 4.874054 5.044790 6.160077 5.987242 7.076540 0.963480 1.564731 0.000000 2.702124 3.384898 3.341832 2.919300 2.311281 6.347408 4.858806 4.142104 2.509086 3.044161 5.636473 1.473759 2.987094 2.829152 3.907768 4.462250 5.453248 5.266896 4.116557 4.405289 4.972019 2.778475 3.147991 3.560904 0.000000 1.717955 2.430228 2.402896 3.680056 3.066763 7.316261 5.765876 5.047377 3.160528 3.731101 6.512936 2.148137 3.844686 3.714595 4.734796 5.367028 6.416093 6.237292 4.803512 5.195886 5.588919 3.525778 3.948809 4.183621 0.984395 0.000000 3.159319 3.806146 3.807423 3.017528 2.478636 6.112331 5.010264 4.234194 2.927624 3.567085 5.797059 2.009054 2.925537 2.462089 3.598301 4.196481 5.283460 5.197210 4.685131 4.842144 5.583224 1.930989 2.442415 2.627563 0.974323 1.595853 0.000000 6.832504 7.079081 7.698784 2.231535 5.259067 3.688528 5.084106 4.996416 3.213848 3.774139 5.995685 3.719536 4.980230 4.432443 0.964598 1.581710 3.121336 3.836945 4.842286 4.920403 5.397714 3.488616 2.527848 3.979843 4.631040 5.370545 4.300727 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7706,.5208,-.0896;-5.3175,.3994,-.873;-5.3131,.9859,.5564;.1331,-.3644,-1.6047;-.6164,.6675,1.8348;4.0662,-1.2882,-.2074;2.4682,1.2865,1.1812;1.6626,.9145,1.6306;-.4127,.4785,-1.5836;.1942,1.2743,-1.344;2.9887,1.7436,1.8513;-1.1716,.3569,-.8814;.2117,.2193,2.0497;.0409,-.7173,1.8487;.9694,-1.747,-1.3739;1.8748,-1.5037,-1.027;3.2211,-.8597,-.3721;3.1388,-.099,.2395;1.0927,2.3742,-.8845;1.7244,2.1571,-.1623;1.4815,3.0406,-1.4595;-.6574,-2.2173,.858;-.0765,-2.3396,.0825;-.7994,-3.0844,1.2535;-2.1259,.0472,.1981;-3.0885,.2141,.0774;-1.9944,-.8784,.4726;1.1006,-2.2987,-2.1541; 0.9571452 0.4671911 0.4292222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662161970365 -688.662161970 1 6.864461569465e+02 -2.829011888485e+03 8.473711812958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D+01 1.40D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.21D+00 1.76D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.13D-02 1.49D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.11D-05 8.62D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.78D-08 2.67D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.02D-11 5.13D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.12D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.296 1.046 75.031 -0.013 0.719 69.694 91.883 0.498 88.289 0.256 1.384 84.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4092.100S Tue Aug 1 12:23:41 2023 -19.31318 -19.28418 -19.27419 -19.27170 -19.27056 -19.26797 -19.26633 -19.25805 -19.25075 -1.21985 -1.17360 -1.16642 -1.16497 -1.15998 -1.15347 -1.14795 -1.14236 -1.13513 -0.72524 -0.71849 -0.69925 -0.69463 -0.69190 -0.68323 -0.68019 -0.67853 -0.67112 -0.65950 -0.59164 -0.56999 -0.56458 -0.56167 -0.53710 -0.52973 -0.52157 -0.51655 -0.50498 -0.48559 -0.47376 -0.47031 -0.46880 -0.46495 -0.46200 -0.45309 -0.44722 -0.13089 -0.10269 -0.09578 -0.08231 -0.07503 -0.05529 -0.05009 -0.03583 -0.01828 -0.01356 -0.00965 -0.00578 0.00343 0.01098 0.01326 0.01844 0.02413 0.03392 0.03571 0.04333 0.05044 0.05694 0.06226 0.07185 0.07732 0.07979 0.08291 0.09237 0.09728 0.10914 0.10971 0.11330 0.11612 0.12516 0.13216 0.13644 0.14221 0.15090 0.15421 0.16043 0.16594 0.16684 0.17537 0.17766 0.18512 0.20950 0.22043 0.23001 0.23773 0.26193 0.27264 0.29805 0.31854 0.33179 0.33713 0.37059 0.38249 0.38729 0.38763 0.39991 0.40488 0.40911 0.42305 0.43181 0.45205 0.45602 0.46170 0.46468 0.48198 0.49290 0.51142 0.51901 0.54097 0.55762 0.76996 0.77824 0.79123 0.81186 0.81958 0.82213 0.83800 0.84332 0.85637 0.87293 0.87992 0.88399 0.88656 0.90296 0.90511 0.91718 0.92150 0.93558 0.94266 0.94802 0.95200 0.96151 0.96908 0.97451 0.98224 1.01113 1.01723 1.05252 1.08404 1.12238 1.12259 1.13980 1.14813 1.16174 1.16395 1.17889 1.18396 1.19919 1.20475 1.22079 1.23865 1.25335 1.27712 1.28798 1.30656 1.31014 1.32618 1.34177 1.35504 1.35903 1.36981 1.39261 1.39940 1.40956 1.43704 1.45210 1.47591 1.47922 1.49803 1.50521 1.51069 1.53634 1.54657 1.57713 1.59712 1.61628 1.63013 1.65277 1.67438 1.69481 1.73578 1.78097 1.79290 1.84807 1.88201 1.89434 1.90245 1.90647 1.91353 1.94558 1.96093 1.99505 2.03014 2.10846 2.11629 2.13764 2.14409 2.15622 2.17032 2.20611 2.22043 2.24363 2.26832 2.27767 2.33043 2.35452 2.36643 2.38885 2.42759 2.43102 2.44861 2.48189 2.52103 2.54608 2.58326 2.58705 2.61864 2.62529 2.67599 2.67926 2.69132 2.72757 2.93924 2.94036 2.95252 2.96107 2.98033 2.98909 3.00055 3.00201 3.00608 3.01089 3.01573 3.01674 3.03966 3.04506 3.06240 3.09996 3.12596 3.14224 3.15616 3.16464 3.17294 3.18800 3.19178 3.19921 3.21071 3.25916 3.48868 3.55829 3.56089 3.57279 3.58392 3.59048 3.60351 3.61255 3.61897 3.69857 3.70819 3.72872 3.75716 3.76072 3.77269 3.77974 3.78749 3.80738 3.82394 4.79722 4.81949 4.82540 4.85147 4.86014 4.88479 4.89774 4.90250 4.95759 5.20653 5.21893 5.24335 5.26218 5.26597 5.29334 5.35190 5.36594 5.48631 5.50241 5.51419 5.53203 5.53962 5.54004 5.55418 5.56896 5.61714 5.69942 49.71619 49.73095 49.74654 49.75651 49.77634 49.78272 49.79302 49.80585 49.83133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.622528 0.310752 0.308300 0.410882 0.290244 0.324704 -0.721303 0.409542 -0.570451 0.491953 0.330758 0.469822 -0.590956 0.343484 -0.752091 0.451635 -0.699855 0.388000 -0.686677 0.388257 0.325744 -0.709734 0.358869 0.342380 -0.837093 0.550649 0.365310 0.329405 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.003476 0.018997 0.802206 0.042772 0.028949 0.012848 0.027323 -0.008485 0.078866 1.00000 -3.67262135e-01 -4.13904832e-01 -4.58889027e-01 8.32963536e+01 1.04603958e+00 7.50309439e+01 -1.34261332e-02 7.18644953e-01 6.96937724e+01 -0.0013 -0.0011 -0.0011 0.8424 3.0000 4.4057 26.0553 37.1845 50.0394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0549 37.1843 50.0389 57.9252 67.3165 75.9628 83.0107 88.9584 95.3944 107.5149 117.1281 149.6641 173.2874 178.8031 193.1894 203.8011 214.4822 227.6695 234.1181 257.4843 267.8945 305.2747 308.1896 321.0248 338.2463 364.0410 381.7525 389.8555 410.4399 423.5572 468.1169 491.8787 502.9595 534.9190 563.9838 589.8784 617.0188 640.4285 701.2712 741.1604 760.8514 787.8045 831.2415 867.1443 951.5502 996.9123 1032.8051 1065.3879 1359.8016 1624.9195 1633.9237 1637.4886 1641.7003 1648.3859 1659.7108 1681.7512 1692.4540 1733.7368 1798.4893 2435.1850 2689.0090 3068.0640 3191.8590 3250.4183 3447.5726 3450.3360 3542.7092 3592.0951 3643.0997 3681.1712 3814.9611 3822.9296 3844.6007 3856.3288 3866.1499 3879.2553 3885.8083 3910.9586 4.7029 5.4006 5.5626 5.9724 4.6641 4.9996 5.4980 1.1747 4.5570 4.3317 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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 -688.662162 3.172E-9 2.352E-5 0.2375661 0.2599404 -688.4022216 -688.4012774 -688.4757688 -4.0690032,-6.0718895,10.1408927,-9.2702878,5.077858,-14.1106879 C01 [X(H19O9)] 0.443842 0.4087552 -0.3907702 -0.5824295 0.0819543 -0.0191393 0.0900238 -0.6259268 0.0481028 -0.0284411 0.0461589 -0.7406441 0.3104263 0.022274 -0.0515424 0.0022654 0.2850415 0.0509081 -0.0360444 0.0562022 0.3290115 0.3019005 0.0069998 -0.0379423 0.0255867 0.2979818 0.0610015 -0.0457927 0.0471565 0.3286353 0.9115896 -0.3841702 0.0161249 -0.3708721 0.5527789 -0.0026043 -0.0023083 0.0023869 0.2396151 0.3383924 0.0351327 0.0246971 0.0491613 0.3614506 -0.0239314 -0.0037666 -0.008814 0.270988 0.3194692 -0.0376819 0.0511004 0.0040341 0.2666666 0.0657457 0.0216679 0.0581669 0.3198946 -0.7407708 0.1041351 -0.043754 0.0990473 -0.7471141 0.0008248 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-0.000001288 -0.000019642 0.000020118 0.000040040 -0.000007051 0.000024608 -0.000007874 0.000007970 -0.000006725 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9341,2.554,-3.5696;-1.6082,3.4104,-3.8662;-2.8179,2.4522,-3.9388;1.1816,1.1032,.3436;-1.6844,-.9622,-.6446;2.4737,-2.2414,2.6713;-.8029,-1.7201,2.351;-1.015,-1.818,1.3842;.3295,1.6348,.3363;-.2186,1.4158,1.1793;-1.3409,-2.359,2.8319;-.1962,1.3945,-.5295;-1.1719,-1.6881,-.2658;-.3893,-1.7589,-.8395;2.4202,.0456,.2366;2.3473,-.591,1.0039;1.9446,-1.5546,2.2551;.9999,-1.752,2.4221;-1.024,.9805,2.3583;-1.0245,.0183,2.5632;-1.1145,1.4811,3.1751;1.0752,-1.1267,-1.9235;1.7715,-.8233,-1.3095;1.4992,-1.6696,-2.5972;-.8379,.881,-1.7528;-1.2242,1.5009,-2.4127;-.2138,.2835,-2.2033;3.3063,.4258,.2634; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9341,2.554,-3.5696;-1.6082,3.4104,-3.8662;-2.818,2.4522,-3.9388;1.1816,1.1032,.3436;-1.6844,-.9622,-.6446;2.4737,-2.2414,2.6713;-.8029,-1.7201,2.351;-1.015,-1.818,1.3842;.3295,1.6348,.3363;-.2186,1.4158,1.1793;-1.3409,-2.359,2.8319;-.1962,1.3945,-.5295;-1.1719,-1.6881,-.2658;-.3893,-1.7589,-.8395;2.4202,.0456,.2366;2.3473,-.591,1.0039;1.9446,-1.5546,2.2551;.9999,-1.752,2.4221;-1.024,.9805,2.3583;-1.0245,.0183,2.5632;-1.1145,1.4811,3.1751;1.0752,-1.1267,-1.9235;1.7715,-.8233,-1.3095;1.4992,-1.6696,-2.5972;-.8379,.881,-1.7528;-1.2242,1.5009,-2.4127;-.2138,.2835,-2.2033;3.3063,.4258,.2634; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF60 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.5572714661 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0248831933 0.000000 0.963091 0.000000 0.963273 1.545008 0.000000 5.208173 5.552259 6.012856 0.000000 4.580587 5.431744 4.877965 3.668258 0.000000 9.020808 9.557425 9.681221 4.274914 5.470112 0.000000 7.389251 8.100822 7.812137 3.992353 3.213272 3.333297 0.000000 6.670832 7.433363 7.058314 3.800185 2.301466 3.742615 0.994598 0.000000 4.607044 4.956607 5.371299 1.004410 3.429659 5.007584 4.073897 3.850707 0.000000 5.175980 5.600567 5.833155 1.660368 3.336175 4.780186 3.398197 3.336710 1.029089 0.000000 8.091257 8.844257 8.436278 4.953914 3.762330 3.819842 0.963781 1.579437 4.996836 4.270714 0.000000 3.688742 4.146157 4.428916 1.656943 2.789649 5.531233 4.285571 3.827958 1.041033 1.709097 5.167004 0.000000 5.430581 6.256764 5.774229 3.701528 0.965892 4.714235 2.642874 1.662549 3.695720 3.553988 3.174020 3.244052 0.000000 5.332979 6.112889 5.765119 3.472570 1.532910 4.555904 3.217447 2.310840 3.662864 3.766060 3.839927 3.174489 0.972967 0.000000 6.303906 6.662011 7.117847 1.632237 4.317363 3.340852 4.239876 4.073132 2.628120 3.119238 5.163643 3.041765 4.020085 3.508171 0.000000 7.009892 7.441412 7.769888 2.159919 4.371495 2.349526 3.607384 3.599327 3.077621 3.262184 4.479963 3.572573 3.898807 3.500188 0.999659 0.000000 8.114963 8.645441 8.780715 3.361577 4.682861 0.961738 2.754203 3.096322 4.057484 3.828867 3.431411 4.586374 4.010706 3.881469 2.619363 1.629759 0.000000 7.940466 8.543710 8.527156 3.536320 4.151408 1.572867 1.804485 2.267461 4.033694 3.614417 2.452690 4.476994 3.456293 3.545207 3.166237 2.274806 0.979501 0.000000 6.200366 6.707445 6.711013 2.989795 3.637061 4.765836 2.709667 2.963276 2.519593 1.492667 3.387756 3.032501 3.745568 4.258335 4.151906 3.958488 3.905178 3.400995 0.000000 6.698344 7.292660 7.170450 3.312131 3.418613 4.166038 1.765293 2.182272 3.066743 2.125358 2.413275 3.484876 3.307041 3.891039 4.156851 3.764485 3.374138 2.692953 0.983750 0.000000 6.878505 7.317462 7.379157 3.665049 4.569994 5.194873 3.320212 3.755188 3.188615 2.188604 3.861989 3.817684 4.678302 5.209653 4.815587 4.581676 4.406869 3.935791 0.962218 1.588145 0.000000 5.031250 5.617825 5.659216 3.181712 3.045959 4.930625 4.706442 3.973376 3.645444 4.214946 5.474468 3.149062 2.848276 1.928580 2.801628 3.236509 4.289474 4.391037 5.213553 5.084278 6.131171 0.000000 5.499603 5.990225 6.221318 2.606159 3.521956 4.283869 4.564082 4.001233 3.291030 3.894660 5.403364 3.065817 3.240468 2.401057 1.888446 2.395327 3.642968 3.922121 4.951921 4.850081 5.809566 0.976615 0.000000 5.529151 6.088662 6.117694 4.054259 3.801022 5.388363 5.457713 4.711113 4.570887 5.170323 6.165744 4.066761 3.545490 2.581420 3.438056 3.853668 4.874054 5.044790 6.160077 5.987242 7.076540 0.963480 1.564731 0.000000 2.702124 3.384898 3.341832 2.919300 2.311281 6.347408 4.858806 4.142104 2.509086 3.044161 5.636473 1.473759 2.987094 2.829152 3.907768 4.462250 5.453248 5.266896 4.116557 4.405289 4.972019 2.778475 3.147991 3.560904 0.000000 1.717955 2.430228 2.402896 3.680056 3.066763 7.316261 5.765876 5.047377 3.160528 3.731101 6.512936 2.148137 3.844686 3.714595 4.734796 5.367028 6.416093 6.237292 4.803512 5.195886 5.588919 3.525778 3.948809 4.183621 0.984395 0.000000 3.159319 3.806146 3.807423 3.017528 2.478636 6.112331 5.010264 4.234194 2.927624 3.567085 5.797059 2.009054 2.925537 2.462089 3.598301 4.196481 5.283460 5.197210 4.685131 4.842144 5.583224 1.930989 2.442415 2.627563 0.974323 1.595853 0.000000 6.832504 7.079081 7.698784 2.231535 5.259067 3.688528 5.084106 4.996416 3.213848 3.774139 5.995685 3.719536 4.980230 4.432443 0.964598 1.581710 3.121336 3.836945 4.842286 4.920403 5.397714 3.488616 2.527848 3.979843 4.631040 5.370545 4.300727 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7706,.5208,-.0896;-5.3175,.3994,-.873;-5.3131,.9859,.5564;.1331,-.3644,-1.6047;-.6164,.6675,1.8348;4.0662,-1.2882,-.2074;2.4682,1.2865,1.1812;1.6626,.9145,1.6306;-.4127,.4785,-1.5836;.1942,1.2743,-1.344;2.9887,1.7436,1.8513;-1.1716,.3569,-.8814;.2117,.2193,2.0497;.0409,-.7173,1.8487;.9694,-1.747,-1.3739;1.8748,-1.5037,-1.027;3.2211,-.8597,-.3721;3.1388,-.099,.2395;1.0927,2.3742,-.8845;1.7244,2.1571,-.1623;1.4815,3.0406,-1.4595;-.6574,-2.2173,.858;-.0765,-2.3396,.0825;-.7994,-3.0844,1.2535;-2.1259,.0472,.1981;-3.0885,.2141,.0774;-1.9944,-.8784,.4726;1.1006,-2.2987,-2.1541; 0.9571452 0.4671911 0.4292222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662161970361 -688.662161970 1 6.864461549821e+02 -2.829011885380e+03 8.473711801544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54.400S Tue Aug 1 12:23:48 2023 -19.31318 -19.28418 -19.27419 -19.27170 -19.27056 -19.26797 -19.26633 -19.25805 -19.25075 -1.21985 -1.17359 -1.16642 -1.16497 -1.15998 -1.15348 -1.14795 -1.14236 -1.13513 -0.72524 -0.71849 -0.69925 -0.69463 -0.69190 -0.68323 -0.68019 -0.67853 -0.67112 -0.65950 -0.59164 -0.56999 -0.56458 -0.56167 -0.53710 -0.52973 -0.52157 -0.51655 -0.50498 -0.48559 -0.47376 -0.47031 -0.46880 -0.46495 -0.46200 -0.45309 -0.44722 -0.13089 -0.10269 -0.09578 -0.08231 -0.07503 -0.05529 -0.05009 -0.03583 -0.01828 -0.01356 -0.00965 -0.00578 0.00343 0.01098 0.01326 0.01844 0.02413 0.03392 0.03571 0.04333 0.05044 0.05694 0.06226 0.07185 0.07732 0.07979 0.08291 0.09237 0.09728 0.10914 0.10971 0.11330 0.11612 0.12516 0.13216 0.13644 0.14221 0.15090 0.15421 0.16043 0.16594 0.16684 0.17537 0.17766 0.18512 0.20950 0.22043 0.23001 0.23773 0.26193 0.27264 0.29805 0.31854 0.33179 0.33713 0.37059 0.38249 0.38729 0.38763 0.39991 0.40488 0.40911 0.42305 0.43181 0.45205 0.45602 0.46170 0.46468 0.48198 0.49290 0.51142 0.51901 0.54097 0.55762 0.76996 0.77824 0.79123 0.81186 0.81958 0.82213 0.83800 0.84332 0.85637 0.87293 0.87992 0.88399 0.88656 0.90296 0.90511 0.91718 0.92150 0.93558 0.94266 0.94802 0.95200 0.96151 0.96908 0.97451 0.98224 1.01113 1.01723 1.05252 1.08404 1.12238 1.12259 1.13980 1.14813 1.16174 1.16395 1.17889 1.18396 1.19919 1.20475 1.22079 1.23865 1.25335 1.27712 1.28798 1.30656 1.31014 1.32618 1.34177 1.35504 1.35903 1.36981 1.39261 1.39940 1.40956 1.43704 1.45210 1.47591 1.47922 1.49803 1.50521 1.51069 1.53634 1.54657 1.57713 1.59712 1.61628 1.63013 1.65277 1.67438 1.69481 1.73578 1.78097 1.79290 1.84807 1.88201 1.89434 1.90245 1.90647 1.91353 1.94558 1.96093 1.99505 2.03014 2.10846 2.11629 2.13764 2.14409 2.15622 2.17032 2.20611 2.22043 2.24363 2.26832 2.27767 2.33043 2.35452 2.36643 2.38885 2.42759 2.43102 2.44861 2.48189 2.52103 2.54608 2.58326 2.58705 2.61864 2.62529 2.67599 2.67926 2.69132 2.72757 2.93924 2.94036 2.95252 2.96107 2.98033 2.98909 3.00055 3.00201 3.00608 3.01089 3.01573 3.01674 3.03966 3.04506 3.06240 3.09996 3.12596 3.14224 3.15616 3.16464 3.17294 3.18800 3.19178 3.19921 3.21071 3.25916 3.48868 3.55829 3.56089 3.57279 3.58392 3.59048 3.60351 3.61255 3.61897 3.69857 3.70819 3.72872 3.75716 3.76072 3.77269 3.77974 3.78749 3.80738 3.82394 4.79722 4.81949 4.82540 4.85147 4.86014 4.88479 4.89774 4.90250 4.95759 5.20653 5.21893 5.24335 5.26218 5.26597 5.29334 5.35190 5.36594 5.48631 5.50241 5.51419 5.53203 5.53963 5.54004 5.55418 5.56896 5.61714 5.69942 49.71619 49.73095 49.74654 49.75651 49.77634 49.78272 49.79302 49.80585 49.83133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.622529 0.310752 0.308300 0.410882 0.290244 0.324704 -0.721304 0.409542 -0.570451 0.491953 0.330758 0.469822 -0.590956 0.343484 -0.752091 0.451634 -0.699855 0.388000 -0.686677 0.388257 0.325744 -0.709734 0.358869 0.342380 -0.837093 0.550649 0.365310 0.329405 1.00000 -0.9335 -1.0520 -1.1664 1.8272 3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613 28.9796 -6.2529 -22.7268 -1.1276 1.3938 1.6613 -143.9669 -20.0480 -14.5069 27.6264 35.9156 7.6861 6.1761 -2.6539 -7.9212 8.5233 -244.3470 -483.4924 -511.0276 -255.8102 125.1675 71.6692 -51.8603 0.7422 30.1421 -314.1312 -308.0268 -108.2341 53.5631 -46.4208 20.9510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF60 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.662162 RMSD=2.347e-09 Dipole=0.4438418,0.4087552,-0.3907705 Quadrupole=-4.0690021,-6.0718921,10.1408943,-9.2702875,5.0778562,-14.1106883 PG=C01 [X(H19O9)] 0 -1.9340790225 2.5540308737 -3.5696041527 0 -1.6081583269 3.410403307 -3.8661630491 0 -2.8179497205 2.4521854229 -3.938785126 0 1.1815805604 1.1031877329 0.3435512189 0 -1.6843707014 -0.9622210312 -0.6446433077 0 2.4737434444 -2.2414450651 2.6713482852 0 -0.8029054049 -1.7200944528 2.3509812851 0 -1.0149747933 -1.8180435008 1.38420426 0 0.329450329 1.6348460261 0.3363386368 0 -0.2186329449 1.4157621127 1.179327996 0 -1.340913404 -2.3589590949 2.8318902839 0 -0.1962332987 1.3945411557 -0.5294901931 0 -1.1719233041 -1.6880506966 -0.265807186 0 -0.3893085866 -1.7588657516 -0.8395363186 0 2.420193882 0.045552289 0.2365854253 0 2.3473002678 -0.5909929455 1.0039280948 0 1.9446494503 -1.5546196627 2.2550916419 0 0.9998933812 -1.7519827238 2.4221446226 0 -1.0239829928 0.9805288357 2.3583262689 0 -1.0244765655 0.0183388097 2.563152455 0 -1.1145333489 1.4810828131 3.1750946573 0 1.0752207019 -1.126718684 -1.9234944849 0 1.7714689484 -0.8233273703 -1.3095171649 0 1.4991741702 -1.6695593434 -2.5972013012 0 -0.8378703793 0.8809850634 -1.752816718 0 -1.2241640272 1.5009422787 -2.4127136698 0 -0.2138490841 0.2835066 -2.2032850605 0 3.3062948226 0.4257551478 0.2634149988 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9341,2.554,-3.5696;-1.6082,3.4104,-3.8662;-2.818,2.4522,-3.9388;1.1816,1.1032,.3436;-1.6844,-.9622,-.6446;2.4737,-2.2414,2.6713;-.8029,-1.7201,2.351;-1.015,-1.818,1.3842;.3295,1.6348,.3363;-.2186,1.4158,1.1793;-1.3409,-2.359,2.8319;-.1962,1.3945,-.5295;-1.1719,-1.6881,-.2658;-.3893,-1.7589,-.8395;2.4202,.0456,.2366;2.3473,-.591,1.0039;1.9446,-1.5546,2.2551;.9999,-1.752,2.4221;-1.024,.9805,2.3583;-1.0245,.0183,2.5632;-1.1145,1.4811,3.1751;1.0752,-1.1267,-1.9235;1.7715,-.8233,-1.3095;1.4992,-1.6696,-2.5972;-.8379,.881,-1.7528;-1.2242,1.5009,-2.4127;-.2138,.2835,-2.2033;3.3063,.4258,.2634; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF60 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.5572714661 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0248831933 0.000000 0.963091 0.000000 0.963273 1.545008 0.000000 5.208173 5.552259 6.012856 0.000000 4.580587 5.431744 4.877965 3.668258 0.000000 9.020808 9.557425 9.681221 4.274914 5.470112 0.000000 7.389251 8.100822 7.812137 3.992353 3.213272 3.333297 0.000000 6.670832 7.433363 7.058314 3.800185 2.301466 3.742615 0.994598 0.000000 4.607044 4.956607 5.371299 1.004410 3.429659 5.007584 4.073897 3.850707 0.000000 5.175980 5.600567 5.833155 1.660368 3.336175 4.780186 3.398197 3.336710 1.029089 0.000000 8.091257 8.844257 8.436278 4.953914 3.762330 3.819842 0.963781 1.579437 4.996836 4.270714 0.000000 3.688742 4.146157 4.428916 1.656943 2.789649 5.531233 4.285571 3.827958 1.041033 1.709097 5.167004 0.000000 5.430581 6.256764 5.774229 3.701528 0.965892 4.714235 2.642874 1.662549 3.695720 3.553988 3.174020 3.244052 0.000000 5.332979 6.112889 5.765119 3.472570 1.532910 4.555904 3.217447 2.310840 3.662864 3.766060 3.839927 3.174489 0.972967 0.000000 6.303906 6.662011 7.117847 1.632237 4.317363 3.340852 4.239876 4.073132 2.628120 3.119238 5.163643 3.041765 4.020085 3.508171 0.000000 7.009892 7.441412 7.769888 2.159919 4.371495 2.349526 3.607384 3.599327 3.077621 3.262184 4.479963 3.572573 3.898807 3.500188 0.999659 0.000000 8.114963 8.645441 8.780715 3.361577 4.682861 0.961738 2.754203 3.096322 4.057484 3.828867 3.431411 4.586374 4.010706 3.881469 2.619363 1.629759 0.000000 7.940466 8.543710 8.527156 3.536320 4.151408 1.572867 1.804485 2.267461 4.033694 3.614417 2.452690 4.476994 3.456293 3.545207 3.166237 2.274806 0.979501 0.000000 6.200366 6.707445 6.711013 2.989795 3.637061 4.765836 2.709667 2.963276 2.519593 1.492667 3.387756 3.032501 3.745568 4.258335 4.151906 3.958488 3.905178 3.400995 0.000000 6.698344 7.292660 7.170450 3.312131 3.418613 4.166038 1.765293 2.182272 3.066743 2.125358 2.413275 3.484876 3.307041 3.891039 4.156851 3.764485 3.374138 2.692953 0.983750 0.000000 6.878505 7.317462 7.379157 3.665049 4.569994 5.194873 3.320212 3.755188 3.188615 2.188604 3.861989 3.817684 4.678302 5.209653 4.815587 4.581676 4.406869 3.935791 0.962218 1.588145 0.000000 5.031250 5.617825 5.659216 3.181712 3.045959 4.930625 4.706442 3.973376 3.645444 4.214946 5.474468 3.149062 2.848276 1.928580 2.801628 3.236509 4.289474 4.391037 5.213553 5.084278 6.131171 0.000000 5.499603 5.990225 6.221318 2.606159 3.521956 4.283869 4.564082 4.001233 3.291030 3.894660 5.403364 3.065817 3.240468 2.401057 1.888446 2.395327 3.642968 3.922121 4.951921 4.850081 5.809566 0.976615 0.000000 5.529151 6.088662 6.117694 4.054259 3.801022 5.388363 5.457713 4.711113 4.570887 5.170323 6.165744 4.066761 3.545490 2.581420 3.438056 3.853668 4.874054 5.044790 6.160077 5.987242 7.076540 0.963480 1.564731 0.000000 2.702124 3.384898 3.341832 2.919300 2.311281 6.347408 4.858806 4.142104 2.509086 3.044161 5.636473 1.473759 2.987094 2.829152 3.907768 4.462250 5.453248 5.266896 4.116557 4.405289 4.972019 2.778475 3.147991 3.560904 0.000000 1.717955 2.430228 2.402896 3.680056 3.066763 7.316261 5.765876 5.047377 3.160528 3.731101 6.512936 2.148137 3.844686 3.714595 4.734796 5.367028 6.416093 6.237292 4.803512 5.195886 5.588919 3.525778 3.948809 4.183621 0.984395 0.000000 3.159319 3.806146 3.807423 3.017528 2.478636 6.112331 5.010264 4.234194 2.927624 3.567085 5.797059 2.009054 2.925537 2.462089 3.598301 4.196481 5.283460 5.197210 4.685131 4.842144 5.583224 1.930989 2.442415 2.627563 0.974323 1.595853 0.000000 6.832504 7.079081 7.698784 2.231535 5.259067 3.688528 5.084106 4.996416 3.213848 3.774139 5.995685 3.719536 4.980230 4.432443 0.964598 1.581710 3.121336 3.836945 4.842286 4.920403 5.397714 3.488616 2.527848 3.979843 4.631040 5.370545 4.300727 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7706,.5208,-.0896;-5.3175,.3994,-.873;-5.3131,.9859,.5564;.1331,-.3644,-1.6047;-.6164,.6675,1.8348;4.0662,-1.2882,-.2074;2.4682,1.2865,1.1812;1.6626,.9145,1.6306;-.4127,.4785,-1.5836;.1942,1.2743,-1.344;2.9887,1.7436,1.8513;-1.1716,.3569,-.8814;.2117,.2193,2.0497;.0409,-.7173,1.8487;.9694,-1.747,-1.3739;1.8748,-1.5037,-1.027;3.2211,-.8597,-.3721;3.1388,-.099,.2395;1.0927,2.3742,-.8845;1.7244,2.1571,-.1623;1.4815,3.0406,-1.4595;-.6574,-2.2173,.858;-.0765,-2.3396,.0825;-.7994,-3.0844,1.2535;-2.1259,.0472,.1981;-3.0885,.2141,.0774;-1.9944,-.8784,.4726;1.1006,-2.2987,-2.1541; 0.9571452 0.4671911 0.4292222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662161970361 -688.662161970 1 6.864461549821e+02 -2.829011885380e+03 8.473711801544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1395.600S Tue Aug 1 12:27:07 2023 -19.31318 -19.28418 -19.27419 -19.27170 -19.27056 -19.26797 -19.26633 -19.25805 -19.25075 -1.21985 -1.17359 -1.16642 -1.16497 -1.15998 -1.15348 -1.14795 -1.14236 -1.13513 -0.72524 -0.71849 -0.69925 -0.69463 -0.69190 -0.68323 -0.68019 -0.67853 -0.67112 -0.65950 -0.59164 -0.56999 -0.56458 -0.56167 -0.53710 -0.52973 -0.52157 -0.51655 -0.50498 -0.48559 -0.47376 -0.47031 -0.46880 -0.46495 -0.46200 -0.45309 -0.44722 -0.13089 -0.10269 -0.09578 -0.08231 -0.07503 -0.05529 -0.05009 -0.03583 -0.01828 -0.01356 -0.00965 -0.00578 0.00343 0.01098 0.01326 0.01844 0.02413 0.03392 0.03571 0.04333 0.05044 0.05694 0.06226 0.07185 0.07732 0.07979 0.08291 0.09237 0.09728 0.10914 0.10971 0.11330 0.11612 0.12516 0.13216 0.13644 0.14221 0.15090 0.15421 0.16043 0.16594 0.16684 0.17537 0.17766 0.18512 0.20950 0.22043 0.23001 0.23773 0.26193 0.27264 0.29805 0.31854 0.33179 0.33713 0.37059 0.38249 0.38729 0.38763 0.39991 0.40488 0.40911 0.42305 0.43181 0.45205 0.45602 0.46170 0.46468 0.48198 0.49290 0.51142 0.51901 0.54097 0.55762 0.76996 0.77824 0.79123 0.81186 0.81958 0.82213 0.83800 0.84332 0.85637 0.87293 0.87992 0.88399 0.88656 0.90296 0.90511 0.91718 0.92150 0.93558 0.94266 0.94802 0.95200 0.96151 0.96908 0.97451 0.98224 1.01113 1.01723 1.05252 1.08404 1.12238 1.12259 1.13980 1.14813 1.16174 1.16395 1.17889 1.18396 1.19919 1.20475 1.22079 1.23865 1.25335 1.27712 1.28798 1.30656 1.31014 1.32618 1.34177 1.35504 1.35903 1.36981 1.39261 1.39940 1.40956 1.43704 1.45210 1.47591 1.47922 1.49803 1.50521 1.51069 1.53634 1.54657 1.57713 1.59712 1.61628 1.63013 1.65277 1.67438 1.69481 1.73578 1.78097 1.79290 1.84807 1.88201 1.89434 1.90245 1.90647 1.91353 1.94558 1.96093 1.99505 2.03014 2.10846 2.11629 2.13764 2.14409 2.15622 2.17032 2.20611 2.22043 2.24363 2.26832 2.27767 2.33043 2.35452 2.36643 2.38885 2.42759 2.43102 2.44861 2.48189 2.52103 2.54608 2.58326 2.58705 2.61864 2.62529 2.67599 2.67926 2.69132 2.72757 2.93924 2.94036 2.95252 2.96107 2.98033 2.98909 3.00055 3.00201 3.00608 3.01089 3.01573 3.01674 3.03966 3.04506 3.06240 3.09996 3.12596 3.14224 3.15616 3.16464 3.17294 3.18800 3.19178 3.19921 3.21071 3.25916 3.48868 3.55829 3.56089 3.57279 3.58392 3.59048 3.60351 3.61255 3.61897 3.69857 3.70819 3.72872 3.75716 3.76072 3.77269 3.77974 3.78749 3.80738 3.82394 4.79722 4.81949 4.82540 4.85147 4.86014 4.88479 4.89774 4.90250 4.95759 5.20653 5.21893 5.24335 5.26218 5.26597 5.29334 5.35190 5.36594 5.48631 5.50241 5.51419 5.53203 5.53963 5.54004 5.55418 5.56896 5.61714 5.69942 49.71619 49.73095 49.74654 49.75651 49.77634 49.78272 49.79302 49.80585 49.83133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.622529 0.310752 0.308300 0.410882 0.290244 0.324704 -0.721304 0.409542 -0.570451 0.491953 0.330758 0.469822 -0.590956 0.343484 -0.752091 0.451634 -0.699855 0.388000 -0.686677 0.388257 0.325744 -0.709734 0.358869 0.342380 -0.837093 0.550649 0.365310 0.329405 1.00000 -0.9335 -1.0520 -1.1664 1.8272 3.3861 -31.8463 -48.3202 -1.1276 1.3938 1.6613 28.9796 -6.2529 -22.7268 -1.1276 1.3938 1.6613 -143.9669 -20.0480 -14.5069 27.6264 35.9156 7.6861 6.1761 -2.6539 -7.9212 8.5233 -244.3470 -483.4924 -511.0276 -255.8102 125.1675 71.6692 -51.8603 0.7422 30.1421 -314.1312 -308.0268 -108.2341 53.5631 -46.4208 20.9510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF60 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.662162 RMSD=2.347e-09 Dipole=0.4438418,0.4087552,-0.3907705 Quadrupole=-4.0690021,-6.0718921,10.1408943,-9.2702875,5.0778562,-14.1106883 PG=C01 [X(H19O9)] 0 -1.9340790225 2.5540308737 -3.5696041527 0 -1.6081583269 3.410403307 -3.8661630491 0 -2.8179497205 2.4521854229 -3.938785126 0 1.1815805604 1.1031877329 0.3435512189 0 -1.6843707014 -0.9622210312 -0.6446433077 0 2.4737434444 -2.2414450651 2.6713482852 0 -0.8029054049 -1.7200944528 2.3509812851 0 -1.0149747933 -1.8180435008 1.38420426 0 0.329450329 1.6348460261 0.3363386368 0 -0.2186329449 1.4157621127 1.179327996 0 -1.340913404 -2.3589590949 2.8318902839 0 -0.1962332987 1.3945411557 -0.5294901931 0 -1.1719233041 -1.6880506966 -0.265807186 0 -0.3893085866 -1.7588657516 -0.8395363186 0 2.420193882 0.045552289 0.2365854253 0 2.3473002678 -0.5909929455 1.0039280948 0 1.9446494503 -1.5546196627 2.2550916419 0 0.9998933812 -1.7519827238 2.4221446226 0 -1.0239829928 0.9805288357 2.3583262689 0 -1.0244765655 0.0183388097 2.563152455 0 -1.1145333489 1.4810828131 3.1750946573 0 1.0752207019 -1.126718684 -1.9234944849 0 1.7714689484 -0.8233273703 -1.3095171649 0 1.4991741702 -1.6695593434 -2.5972013012 0 -0.8378703793 0.8809850634 -1.752816718 0 -1.2241640272 1.5009422787 -2.4127136698 0 -0.2138490841 0.2835066 -2.2032850605 0 3.3062948226 0.4257551478 0.2634149988 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9341,2.554,-3.5696;-1.6082,3.4104,-3.8662;-2.818,2.4522,-3.9388;1.1816,1.1032,.3436;-1.6844,-.9622,-.6446;2.4737,-2.2414,2.6713;-.8029,-1.7201,2.351;-1.015,-1.818,1.3842;.3295,1.6348,.3363;-.2186,1.4158,1.1793;-1.3409,-2.359,2.8319;-.1962,1.3945,-.5295;-1.1719,-1.6881,-.2658;-.3893,-1.7589,-.8395;2.4202,.0456,.2366;2.3473,-.591,1.0039;1.9446,-1.5546,2.2551;.9999,-1.752,2.4221;-1.024,.9805,2.3583;-1.0245,.0183,2.5632;-1.1145,1.4811,3.1751;1.0752,-1.1267,-1.9235;1.7715,-.8233,-1.3095;1.4992,-1.6696,-2.5972;-.8379,.881,-1.7528;-1.2242,1.5009,-2.4127;-.2138,.2835,-2.2033;3.3063,.4258,.2634; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF60 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 606.5572714661 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0248831933 0.000000 0.963091 0.000000 0.963273 1.545008 0.000000 5.208173 5.552259 6.012856 0.000000 4.580587 5.431744 4.877965 3.668258 0.000000 9.020808 9.557425 9.681221 4.274914 5.470112 0.000000 7.389251 8.100822 7.812137 3.992353 3.213272 3.333297 0.000000 6.670832 7.433363 7.058314 3.800185 2.301466 3.742615 0.994598 0.000000 4.607044 4.956607 5.371299 1.004410 3.429659 5.007584 4.073897 3.850707 0.000000 5.175980 5.600567 5.833155 1.660368 3.336175 4.780186 3.398197 3.336710 1.029089 0.000000 8.091257 8.844257 8.436278 4.953914 3.762330 3.819842 0.963781 1.579437 4.996836 4.270714 0.000000 3.688742 4.146157 4.428916 1.656943 2.789649 5.531233 4.285571 3.827958 1.041033 1.709097 5.167004 0.000000 5.430581 6.256764 5.774229 3.701528 0.965892 4.714235 2.642874 1.662549 3.695720 3.553988 3.174020 3.244052 0.000000 5.332979 6.112889 5.765119 3.472570 1.532910 4.555904 3.217447 2.310840 3.662864 3.766060 3.839927 3.174489 0.972967 0.000000 6.303906 6.662011 7.117847 1.632237 4.317363 3.340852 4.239876 4.073132 2.628120 3.119238 5.163643 3.041765 4.020085 3.508171 0.000000 7.009892 7.441412 7.769888 2.159919 4.371495 2.349526 3.607384 3.599327 3.077621 3.262184 4.479963 3.572573 3.898807 3.500188 0.999659 0.000000 8.114963 8.645441 8.780715 3.361577 4.682861 0.961738 2.754203 3.096322 4.057484 3.828867 3.431411 4.586374 4.010706 3.881469 2.619363 1.629759 0.000000 7.940466 8.543710 8.527156 3.536320 4.151408 1.572867 1.804485 2.267461 4.033694 3.614417 2.452690 4.476994 3.456293 3.545207 3.166237 2.274806 0.979501 0.000000 6.200366 6.707445 6.711013 2.989795 3.637061 4.765836 2.709667 2.963276 2.519593 1.492667 3.387756 3.032501 3.745568 4.258335 4.151906 3.958488 3.905178 3.400995 0.000000 6.698344 7.292660 7.170450 3.312131 3.418613 4.166038 1.765293 2.182272 3.066743 2.125358 2.413275 3.484876 3.307041 3.891039 4.156851 3.764485 3.374138 2.692953 0.983750 0.000000 6.878505 7.317462 7.379157 3.665049 4.569994 5.194873 3.320212 3.755188 3.188615 2.188604 3.861989 3.817684 4.678302 5.209653 4.815587 4.581676 4.406869 3.935791 0.962218 1.588145 0.000000 5.031250 5.617825 5.659216 3.181712 3.045959 4.930625 4.706442 3.973376 3.645444 4.214946 5.474468 3.149062 2.848276 1.928580 2.801628 3.236509 4.289474 4.391037 5.213553 5.084278 6.131171 0.000000 5.499603 5.990225 6.221318 2.606159 3.521956 4.283869 4.564082 4.001233 3.291030 3.894660 5.403364 3.065817 3.240468 2.401057 1.888446 2.395327 3.642968 3.922121 4.951921 4.850081 5.809566 0.976615 0.000000 5.529151 6.088662 6.117694 4.054259 3.801022 5.388363 5.457713 4.711113 4.570887 5.170323 6.165744 4.066761 3.545490 2.581420 3.438056 3.853668 4.874054 5.044790 6.160077 5.987242 7.076540 0.963480 1.564731 0.000000 2.702124 3.384898 3.341832 2.919300 2.311281 6.347408 4.858806 4.142104 2.509086 3.044161 5.636473 1.473759 2.987094 2.829152 3.907768 4.462250 5.453248 5.266896 4.116557 4.405289 4.972019 2.778475 3.147991 3.560904 0.000000 1.717955 2.430228 2.402896 3.680056 3.066763 7.316261 5.765876 5.047377 3.160528 3.731101 6.512936 2.148137 3.844686 3.714595 4.734796 5.367028 6.416093 6.237292 4.803512 5.195886 5.588919 3.525778 3.948809 4.183621 0.984395 0.000000 3.159319 3.806146 3.807423 3.017528 2.478636 6.112331 5.010264 4.234194 2.927624 3.567085 5.797059 2.009054 2.925537 2.462089 3.598301 4.196481 5.283460 5.197210 4.685131 4.842144 5.583224 1.930989 2.442415 2.627563 0.974323 1.595853 0.000000 6.832504 7.079081 7.698784 2.231535 5.259067 3.688528 5.084106 4.996416 3.213848 3.774139 5.995685 3.719536 4.980230 4.432443 0.964598 1.581710 3.121336 3.836945 4.842286 4.920403 5.397714 3.488616 2.527848 3.979843 4.631040 5.370545 4.300727 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7706,.5208,-.0896;-5.3175,.3994,-.873;-5.3131,.9859,.5564;.1331,-.3644,-1.6047;-.6164,.6675,1.8348;4.0662,-1.2882,-.2074;2.4682,1.2865,1.1812;1.6626,.9145,1.6306;-.4127,.4785,-1.5836;.1942,1.2743,-1.344;2.9887,1.7436,1.8513;-1.1716,.3569,-.8814;.2117,.2193,2.0497;.0409,-.7173,1.8487;.9694,-1.747,-1.3739;1.8748,-1.5037,-1.027;3.2211,-.8597,-.3721;3.1388,-.099,.2395;1.0927,2.3742,-.8845;1.7244,2.1571,-.1623;1.4815,3.0406,-1.4595;-.6574,-2.2173,.858;-.0765,-2.3396,.0825;-.7994,-3.0844,1.2535;-2.1259,.0472,.1981;-3.0885,.2141,.0774;-1.9944,-.8784,.4726;1.1006,-2.2987,-2.1541; 0.9571452 0.4671911 0.4292222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.33D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 563 563 563 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670076941870 -688.687998939295 -0.017921997425 -688.688074935374 -0.000075996079 -688.688110022932 -0.000035087559 -688.688119293000 -0.000009270067 -688.688119476570 -0.000000183570 -688.688119516457 -0.000000039888 -688.688119518586 -0.000000002129 -688.688119518638 -0.000000000051 -688.688119519 9 6.863801842536e+02 -2.829034848732e+03 8.474341566868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1247.800S Tue Aug 1 12:29:43 2023 -19.31315 -19.28337 -19.27353 -19.27181 -19.27025 -19.26822 -19.26565 -19.25756 -19.25121 -1.21892 -1.17226 -1.16550 -1.16393 -1.15864 -1.15240 -1.14705 -1.14110 -1.13420 -0.72426 -0.71752 -0.69782 -0.69344 -0.69088 -0.68209 -0.67883 -0.67722 -0.66971 -0.65889 -0.59147 -0.56962 -0.56468 -0.56163 -0.53691 -0.52990 -0.52160 -0.51679 -0.50536 -0.48532 -0.47452 -0.47056 -0.46906 -0.46513 -0.46287 -0.45354 -0.44834 -0.13168 -0.10352 -0.09688 -0.08328 -0.07634 -0.05637 -0.05128 -0.03670 -0.01945 -0.01439 -0.01045 -0.00643 0.00296 0.01008 0.01266 0.01604 0.02267 0.03261 0.03456 0.04146 0.04853 0.05496 0.05948 0.06963 0.07445 0.07706 0.07896 0.09003 0.09251 0.10621 0.10692 0.10999 0.11297 0.12295 0.12772 0.13260 0.13742 0.14619 0.15074 0.15527 0.16269 0.16385 0.16939 0.17205 0.18176 0.20236 0.21235 0.22206 0.22738 0.24912 0.25927 0.28124 0.30420 0.31183 0.32496 0.33977 0.35530 0.36133 0.36443 0.37523 0.37756 0.38334 0.38691 0.39074 0.40370 0.40844 0.41908 0.42630 0.43101 0.44205 0.44942 0.45255 0.47272 0.47991 0.48872 0.49873 0.50957 0.51757 0.53282 0.53870 0.54931 0.55557 0.56175 0.56764 0.57705 0.59188 0.62094 0.62559 0.63705 0.64044 0.65737 0.66754 0.68371 0.68842 0.70021 0.70335 0.70940 0.72459 0.72752 0.73329 0.73838 0.74367 0.74542 0.75388 0.75922 0.76830 0.77294 0.78493 0.78955 0.79992 0.80288 0.83056 0.83986 0.84396 0.84860 0.85652 0.86150 0.86606 0.87287 0.88562 0.90083 0.90651 0.91360 0.92511 0.92808 0.93226 0.94679 0.95263 0.95973 0.96280 0.97949 0.98310 0.98986 0.99863 1.01076 1.01456 1.01752 1.03085 1.03345 1.04204 1.04604 1.05367 1.07059 1.07363 1.08815 1.09624 1.10828 1.11906 1.12956 1.14021 1.14321 1.15373 1.16148 1.16642 1.18152 1.19855 1.20722 1.21324 1.22349 1.23218 1.24068 1.25310 1.25584 1.27107 1.27766 1.31480 1.31679 1.33076 1.34590 1.36947 1.37415 1.38512 1.39292 1.39881 1.40006 1.40702 1.41756 1.43129 1.44161 1.47490 1.47874 1.49658 1.50009 1.52271 1.53771 1.54703 1.55809 1.59602 1.60096 1.60729 1.61642 1.62136 1.66155 1.67172 1.70547 1.73146 1.75422 1.77322 1.79160 1.82600 1.87016 1.91320 1.99822 2.01692 2.05128 2.06904 2.08675 2.11397 2.13222 2.14319 2.17906 2.21666 2.53330 2.56061 2.58906 2.60901 2.61307 2.61992 2.62496 2.64640 2.65558 2.68869 2.69174 2.70723 2.74957 2.78332 2.80418 2.83541 2.85787 2.88516 2.90192 2.91624 2.96652 2.96782 2.97147 3.03805 3.04142 3.06236 3.06929 3.09436 3.10139 3.11452 3.12394 3.14570 3.15750 3.16584 3.16899 3.18540 3.19174 3.20153 3.20703 3.21799 3.23148 3.23917 3.25398 3.25434 3.26831 3.27261 3.28629 3.29858 3.30211 3.31108 3.32891 3.33721 3.34536 3.36318 3.37011 3.37746 3.37951 3.40300 3.40638 3.41707 3.43834 3.45981 3.48791 3.53325 3.56501 3.65266 3.67770 3.68412 3.71464 3.74730 3.75516 3.76946 3.78764 3.83151 3.84963 3.85757 3.87160 3.87356 3.88224 3.90919 3.92696 3.93478 3.96687 3.98022 3.98962 3.99789 4.02050 4.02662 4.05184 4.06858 4.08676 4.10225 4.11911 4.19981 4.20205 4.21854 4.24827 4.26353 4.26924 4.28401 4.29204 4.30864 4.44674 4.48378 4.49271 4.50784 4.51239 4.52195 4.52867 4.55122 4.63072 4.65664 4.67656 4.70137 4.70433 4.71936 4.74145 4.74632 4.76302 4.77212 4.80470 4.85819 4.91368 4.92745 4.94618 4.96414 4.98421 5.00565 5.02185 5.04204 5.05070 5.06228 5.07306 5.07901 5.08462 5.09382 5.10041 5.10330 5.11004 5.11516 5.12398 5.13243 5.14303 5.14728 5.16599 5.16864 5.18632 5.20391 5.23775 5.25081 5.25815 5.26348 5.27380 5.27966 5.30471 5.32003 5.32587 5.32740 5.32973 5.33957 5.35778 5.36736 5.37725 5.38864 5.41265 5.42611 5.43165 5.44267 5.44853 5.44924 5.45598 5.45824 5.46599 5.47128 5.48608 5.49097 5.52632 5.53698 5.54034 5.56541 5.61045 5.63550 5.64481 5.64843 5.66022 5.66295 5.68601 5.68895 5.69867 5.72248 5.75030 5.78061 6.54861 6.63621 6.76827 6.79137 6.81217 6.84161 6.85260 6.86141 6.87244 6.87890 6.88474 6.90130 6.91097 6.92018 6.92708 6.93975 6.96834 6.98508 6.99612 14.19478 14.20965 14.21557 14.21929 14.22355 14.22714 14.24031 14.24756 14.25058 14.26014 14.26279 14.26833 14.28112 14.28449 14.30229 14.30585 14.31279 14.31843 14.32616 14.33134 14.34029 14.35096 14.36054 14.36298 14.38448 14.39346 14.42828 14.52397 14.53726 14.54266 14.55380 14.56017 14.56311 14.57103 14.58848 14.68289 14.75674 14.87685 14.89720 14.90670 14.91654 14.92732 14.95176 14.95955 14.97781 49.83528 49.85187 49.86431 49.88622 49.89906 49.91504 49.92576 49.93760 49.94011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.498717 0.251619 0.250244 0.480374 0.248107 0.255563 -0.731049 0.471292 -0.715385 0.545374 0.283229 0.566855 -0.566232 0.324769 -0.761817 0.491162 -0.638206 0.385212 -0.636830 0.392994 0.256746 -0.650773 0.366813 0.292960 -0.785348 0.503682 0.332644 0.284718 1.00000 -0.9569 -0.9509 -1.1704 1.7860 2.3959 -31.8969 -47.7665 -1.0923 1.2761 1.6204 28.1517 -6.1411 -22.0106 -1.0923 1.2761 1.6204 -139.1599 -19.2002 -14.2037 27.0217 34.8500 7.4292 5.9816 -2.5685 -7.9492 8.6080 -285.8764 -485.1044 -505.5719 -247.6701 120.3655 70.5540 -51.8168 1.5850 29.5390 -315.8260 -307.6467 -108.2825 54.0184 -46.0894 20.5266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF60 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6881195 RMSD=7.043e-09 Dipole=0.410454,0.4279222,-0.3770111 Quadrupole=-3.9464927,-5.9203609,9.8668536,-8.9671131,4.9885194,-13.6777642 PG=C01 [X(H19O9)] 0 -1.9340790225 2.5540308737 -3.5696041527 0 -1.6081583269 3.410403307 -3.8661630491 0 -2.8179497205 2.4521854229 -3.938785126 0 1.1815805604 1.1031877329 0.3435512189 0 -1.6843707014 -0.9622210312 -0.6446433077 0 2.4737434444 -2.2414450651 2.6713482852 0 -0.8029054049 -1.7200944528 2.3509812851 0 -1.0149747933 -1.8180435008 1.38420426 0 0.329450329 1.6348460261 0.3363386368 0 -0.2186329449 1.4157621127 1.179327996 0 -1.340913404 -2.3589590949 2.8318902839 0 -0.1962332987 1.3945411557 -0.5294901931 0 -1.1719233041 -1.6880506966 -0.265807186 0 -0.3893085866 -1.7588657516 -0.8395363186 0 2.420193882 0.045552289 0.2365854253 0 2.3473002678 -0.5909929455 1.0039280948 0 1.9446494503 -1.5546196627 2.2550916419 0 0.9998933812 -1.7519827238 2.4221446226 0 -1.0239829928 0.9805288357 2.3583262689 0 -1.0244765655 0.0183388097 2.563152455 0 -1.1145333489 1.4810828131 3.1750946573 0 1.0752207019 -1.126718684 -1.9234944849 0 1.7714689484 -0.8233273703 -1.3095171649 0 1.4991741702 -1.6695593434 -2.5972013012 0 -0.8378703793 0.8809850634 -1.752816718 0 -1.2241640272 1.5009422787 -2.4127136698 0 -0.2138490841 0.2835066 -2.2032850605 0 3.3062948226 0.4257551478 0.2634149988