Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF172 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:-1.6052,-5.5225,.9535;-2.1036,-6.0455,.3219;-1.4817,-6.0753,1.7279;-.0348,-2.293,.7138;.9827,-4.0172,.1222;-1.9583,2.9261,-.6643;1.0734,2.9026,1.0526;1.1161,3.3104,1.9206;-.1119,-1.3424,1.1076;-1.024,-.9225,.9232;.1356,2.8529,.8047;.6203,-.7156,.7225;.1025,-3.634,.1164;-.5182,-4.3324,.4235;1.956,3.7313,-1.542;2.8819,3.8886,-1.7372;-1.3537,2.2513,-.3438;-.7812,2.0036,-1.1065;-2.2842,-.1442,.5927;-2.9392,-.0533,1.2883;-2.074,.7554,.2647;.5731,1.5796,-2.1043;1.1511,2.3859,-2.0637;.4788,1.3324,-3.0274;1.5856,.2269,.1577;1.6261,1.0586,.6584;1.3523,.4981,-.7482;1.8708,3.7025,-.5769; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228778/Gau-1432.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228778/" 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/ CONF172 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 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9596 0.9595 1.6966 1.0318 1.4745 0.9599 0.961 0.96 0.9713 1.965 1.9827 1.0209 1.0379 1.5176 1.9747 1.4626 0.9836 0.9592 1.6523 0.9692 0.9853 1.7682 1.7348 0.9598 0.9804 0.9929 0.9603 1.9015 0.9716 0.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 17 10 10 20 18 18 18 23 23 24 15 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 22 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 15 106.4981 120.6323 125.0109 107.1832 124.5756 123.6304 99.9241 101.4973 95.7753 112.1239 111.2263 108.3579 153.1549 116.4848 117.4208 107.0607 122.6478 106.9965 104.3265 117.0301 106.4983 116.9046 95.0838 111.3948 106.8821 163.7941 117.2234 111.4382 107.5691 103.4476 122.6264 92.7949 107.7857 101.1945 125.406 163.2746 112.3369 112.3708 104.534 153.4994 156.8992 149.9537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 9 9 9 1 17 4 10 12 14 21 4 10 12 14 21 13 19 25 13 19 13 19 25 13 19 24 2 6 20 12 24 2 6 20 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.3678 176.4032 179.2874 168.2824 179.0982 183.4363 180.097 180.2 181.6424 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 28 16 23 6 11 21 6 6 11 11 18 18 17 17 17 18 24 27 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 23 23 28 28 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 22 22 7 7 22 22 22 10 20 10 20 10 20 23 24 27 15 15 15 25 25 25 7 7 22 22 129.0014 -97.645 -85.8225 47.5311 169.6774 -60.9947 48.7151 178.043 -170.3763 -39.2947 58.7437 151.7299 32.7281 -70.0443 -165.9195 -46.093 55.2887 105.4193 -131.3192 -132.6493 -9.3878 -168.33 75.1423 68.6169 -47.9107 -128.6195 -17.1838 93.1802 134.6062 13.144 -140.3477 -9.0263 137.8079 17.6627 -96.5249 177.281 -54.3049 -42.6767 85.7374 57.8238 -173.7621 -63.571 174.6944 38.6407 37.1743 168.3894 -58.4745 -34.0222 70.2785 -168.2075 -90.2126 31.9009 93.3791 -28.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 572.0906980566 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= 3.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 46 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00058 0.00070 0.00143 0.00180 0.00218 0.00276 0.00373 0.00464 0.00651 0.00777 0.00843 0.00960 0.01030 0.01254 0.01278 0.01543 0.01694 0.02104 0.02224 0.02531 0.02638 0.02967 0.03492 0.03685 0.04085 0.04272 0.04533 0.04862 0.05474 0.05825 0.06210 0.06328 0.06479 0.06797 0.07141 0.07293 0.07706 0.08247 0.08454 0.08912 0.09077 0.09559 0.09939 0.10199 0.11043 0.11070 0.11628 0.12772 0.12969 0.13695 0.13852 0.14945 0.15539 0.16094 0.16348 0.17210 0.18199 0.19157 0.38580 0.41768 0.43560 0.46398 0.47260 0.48850 0.49508 0.49891 0.50335 0.51080 0.52431 0.54833 0.55354 0.55424 0.55553 0.55572 0.55604 0.55716 0.56563 -1.92825310e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.81976 1.81962 3.25233 1.92973 2.84740 1.81683 1.82241 1.82067 1.84765 3.58280 3.66508 1.90618 1.96615 2.97730 3.59680 2.76850 1.85736 1.81744 3.21677 1.83779 1.86296 3.43173 3.35541 1.81791 1.85137 1.87044 1.82029 3.56471 1.84516 1.84583 1.86427 2.19826 2.21908 1.87699 2.17511 2.15182 1.76262 1.80313 1.63122 1.97498 1.99432 1.88695 2.66686 2.20767 2.16265 1.88664 2.31673 1.88977 1.90500 2.03577 1.85775 2.05564 1.71616 1.87755 1.88447 2.82339 2.18902 2.03267 1.89414 1.80034 2.16720 1.60654 1.88230 1.76117 2.17911 2.74910 1.96100 2.02434 1.82593 2.71623 2.74005 2.57153 3.20003 3.34130 3.03752 3.14604 2.88930 3.14688 3.19304 3.09398 3.16687 3.20059 1.72995 -1.63671 -1.35033 1.56619 1.18493 -2.21581 -1.00998 1.87247 -2.97156 -0.66865 1.01152 2.54764 0.44485 -1.37525 -2.84532 -0.72071 1.06225 1.36445 -2.45974 -2.73261 -0.27362 -2.83078 1.38740 1.23746 -0.82754 -2.26934 -0.29415 1.65941 2.71420 0.26010 -2.89521 -0.26668 2.47471 0.36209 -1.58592 -3.10018 -0.50815 -0.71906 1.87296 1.07628 -2.61488 -1.18188 2.96120 0.59314 0.65687 2.97707 -0.99642 -0.63781 1.17408 -2.99781 -1.55483 0.65559 1.74459 -0.42598 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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-0.00005 0.00006 0.00006 -0.00006 -0.00004 0.00012 0.00013 0.00003 0.00004 -0.00013 0.00003 0.00001 0.00006 -0.00003 0.00010 0.00013 -0.00002 0.00003 -0.00001 -0.00016 0.00001 0.00008 0.00005 0.00006 0.00001 0.00007 0.00007 -0.00004 0.00000 -0.00002 -0.00007 -0.00008 0.00007 0.00012 -0.00007 0.00004 -0.00004 -0.00003 0.00001 0.00003 -0.00006 0.00002 0.00008 0.00005 -0.00026 -0.00002 -0.00026 0.00003 0.00013 -0.00039 -0.00018 -0.00071 0.00064 0.00016 0.00039 -0.00009 0.00040 0.00039 0.00035 -0.00012 -0.00018 -0.00012 -0.00006 -0.00004 0.00001 -0.00013 0.00000 0.00018 0.00031 0.00004 0.00002 -0.00022 -0.00024 -0.00029 -0.00027 -0.00030 -0.00010 -0.00032 -0.00011 0.00007 -0.00044 -0.00058 -0.00041 -0.00043 -0.00024 -0.00037 -0.00017 -0.00042 -0.00022 0.00063 0.00051 0.00060 0.00018 0.00032 0.00022 0.00036 0.00042 0.00035 0.00003 0.00017 -0.00028 -0.00040 -0.00000 -0.00000 -0.00006 0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00001 -0.00001 -0.00002 0.00004 0.00009 0.00006 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00000 -0.00005 -0.00000 0.00003 0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00004 0.00004 -0.00001 -0.00000 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00003 -0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00014 -0.00000 -0.00004 0.00009 -0.00000 0.00005 -0.00002 -0.00000 0.00014 -0.00022 -0.00008 -0.00019 -0.00014 -0.00015 -0.00010 0.00011 0.00010 0.00009 -0.00015 -0.00013 -0.00010 -0.00004 -0.00006 -0.00006 0.00006 0.00003 -0.00002 -0.00006 -0.00005 0.00001 -0.00001 0.00005 -0.00005 -0.00006 -0.00011 0.00003 -0.00011 -0.00001 0.00009 -0.00001 -0.00003 -0.00004 0.00002 -0.00004 0.00010 0.00004 0.00006 0.00001 0.00004 0.00004 0.00004 0.00008 0.00007 0.00006 -0.00001 -0.00001 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-0.00012 0.00017 -0.00045 -0.00061 -0.00045 -0.00041 -0.00027 -0.00027 -0.00013 -0.00035 -0.00021 0.00067 0.00055 0.00064 0.00026 0.00039 0.00028 0.00034 0.00041 0.00034 0.00014 0.00025 -0.00032 -0.00040 1.81976 1.81962 3.25213 1.92972 2.84737 1.81682 1.82240 1.82067 1.84764 3.58296 3.66500 1.90620 1.96610 2.97716 3.59678 2.76858 1.85737 1.81744 3.21676 1.83780 1.86296 3.43188 3.35541 1.81791 1.85136 1.87044 1.82028 3.56502 1.84515 1.84582 1.86429 2.19837 2.21897 1.87700 2.17505 2.15192 1.76268 1.80305 1.63117 1.97509 1.99440 1.88698 2.66693 2.20758 2.16266 1.88663 2.31682 1.88974 1.90514 2.03594 1.85772 2.05566 1.71612 1.87742 1.88445 2.82348 2.18906 2.03273 1.89413 1.80042 2.16726 1.60652 1.88232 1.76114 2.17903 2.74904 1.96107 2.02446 1.82582 2.71630 2.74001 2.57145 3.20004 3.34131 3.03747 3.14591 2.88938 3.14689 3.19287 3.09396 3.16666 3.20059 1.73008 -1.63697 -1.35073 1.56541 1.18537 -2.21579 -1.00974 1.87228 -2.97105 -0.66816 1.01196 2.54737 0.44454 -1.37547 -2.84542 -0.72081 1.06220 1.36439 -2.45970 -2.73245 -0.27336 -2.83079 1.38743 1.23723 -0.82774 -2.26968 -0.29448 1.65900 2.71412 0.25968 -2.89533 -0.26652 2.47427 0.36148 -1.58636 -3.10059 -0.50842 -0.71933 1.87283 1.07592 -2.61510 -1.18120 2.96174 0.59378 0.65713 2.97746 -0.99614 -0.63746 1.17449 -2.99746 -1.55469 0.65583 1.74426 -0.42638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000756 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.168859e-09 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 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.963 0.9629 1.7211 1.0212 1.5068 0.9614 0.9644 0.9635 0.9777 1.8959 1.9395 1.0087 1.0404 1.5755 1.9033 1.465 0.9829 0.9617 1.7022 0.9725 0.9858 1.816 1.7756 0.962 0.9797 0.9898 0.9633 1.8864 0.9764 0.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 17 10 10 20 18 18 18 23 23 24 15 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 22 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 15 106.815 125.9509 127.1436 107.5438 124.6244 123.2903 100.9904 103.3117 93.4619 113.1582 114.2663 108.1144 152.7998 126.4899 123.9107 108.0968 132.7391 108.276 109.1483 116.641 106.4412 117.7792 98.3287 107.5758 107.9722 161.7683 125.4218 116.4632 108.5264 103.152 124.1714 92.048 107.8481 100.9078 124.8536 157.512 112.3572 115.9862 104.6182 155.6286 156.9933 147.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 1 17 9 9 9 1 4 10 12 14 21 4 10 12 14 13 19 25 13 19 13 19 25 13 24 2 6 20 12 24 2 6 20 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 191.4422 174.0373 180.2547 165.5449 180.3028 182.9478 177.2718 181.4486 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 28 16 23 6 11 21 6 6 11 11 18 18 17 17 17 18 24 27 18 23 24 12 27 12 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 23 23 28 28 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 27 27 27 26 26 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 22 22 7 7 22 22 22 10 20 10 20 10 20 23 24 27 15 15 15 25 25 25 7 7 22 99.1188 -93.7767 -77.3684 89.7361 67.8912 -126.9566 -57.8675 107.2848 -170.2578 -38.3109 57.9561 145.9689 25.488 -78.7959 -163.0248 -41.2938 60.8625 78.1773 -140.9328 -156.5669 -15.677 -162.1916 79.4924 70.9012 -47.4148 -130.0239 -16.8537 95.0772 155.5119 14.9028 -165.8835 -15.2798 141.7906 20.7464 -90.8662 -177.6269 -29.1148 -41.1993 107.3129 61.666 -149.8218 -67.7166 169.6642 33.9845 37.6359 170.5735 -57.0908 -36.5437 67.2697 -171.7616 -89.0852 37.5624 99.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0230456266 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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3.72534 3.73406 3.74433 3.76414 3.77080 3.78183 3.78401 3.79685 3.81170 3.82128 4.80971 4.83076 4.83425 4.84327 4.84575 4.88077 4.88637 4.93109 4.95303 5.19399 5.21113 5.22761 5.24352 5.27771 5.32096 5.32706 5.34177 5.49424 5.51062 5.51852 5.54121 5.54406 5.54824 5.55273 5.55906 5.69811 5.74235 49.71406 49.73814 49.74635 49.75572 49.76816 49.77936 49.79076 49.79756 49.82881 1-A. -2.4584 0.8013 0.1835 2.5922 29.9429 -37.8551 -45.1802 2.9737 2.2524 3.5944 47.6403 -20.1576 -27.4827 2.9737 2.2524 3.5944 -341.8827 28.7887 -4.7347 18.0435 -53.5899 7.8040 26.9306 1.4994 -1.6875 6.7136 -227.3261 -395.1334 -230.3535 -60.9101 173.7498 18.9889 12.0779 34.5691 33.0927 -454.2795 -445.0187 -142.7946 -9.1452 -41.3054 5.1918 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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7.251591 3.422385 0.000000 8.866998 9.494441 9.108640 5.725806 7.809970 3.975991 0.963459 0.000000 4.604787 5.216035 5.124220 1.021168 3.207160 5.096022 4.322767 4.746729 0.000000 5.283794 5.791669 5.905349 1.694243 3.641190 4.420328 4.289776 4.727468 1.008707 0.000000 8.676448 9.304538 9.045366 5.156933 7.126089 2.489748 0.977732 1.565925 4.186370 3.929592 0.000000 5.215905 5.931784 5.605390 1.731647 3.665540 4.758985 3.611919 4.150317 1.040440 1.659101 3.602272 0.000000 2.703840 3.358592 3.376128 1.506777 0.961423 7.250271 6.726595 7.197847 2.526900 3.068867 6.634162 3.123885 0.000000 1.721057 2.415652 2.427038 2.211080 1.573982 8.100846 7.339878 7.729016 3.168757 3.797206 7.320370 3.789039 0.982872 0.000000 10.173814 10.970505 10.389782 6.784143 8.270073 4.045605 2.807700 3.540792 6.046000 6.039889 3.054604 5.116219 8.032206 8.768338 0.000000 10.780736 11.606979 10.928677 7.529677 8.958443 4.965873 3.497672 4.107149 6.822369 6.895214 3.888916 5.853265 8.733674 9.432809 0.961750 0.000000 8.764249 9.341827 9.289966 5.018746 6.701849 0.964375 2.808738 3.455992 4.181128 3.575668 1.903344 3.800435 6.381101 7.216858 3.747253 4.703176 0.000000 8.707999 9.353198 9.198277 4.952234 6.441962 1.562068 2.969578 3.795895 4.214095 3.737148 2.266757 3.676282 6.229910 7.107505 3.229744 4.184008 0.985836 0.000000 6.668091 7.077921 7.365012 3.180134 4.782649 3.394748 4.425318 4.872891 2.571570 1.575519 3.748646 2.953183 4.375474 5.160458 6.048392 6.984335 2.774440 3.164615 0.000000 7.004229 7.296580 7.757347 3.806581 5.317776 3.770434 5.073271 5.401554 3.268135 2.272578 4.341860 3.798046 4.885590 5.595891 6.829326 7.774145 3.335138 3.881122 0.961997 0.000000 7.456774 7.924667 8.097514 3.818986 5.484296 2.420803 3.790119 4.291255 3.075817 2.194940 3.001338 3.151081 5.109531 5.924431 5.279447 6.231488 1.815993 2.318297 0.979705 1.576130 0.000000 8.603245 9.368498 8.976894 5.053709 6.185901 3.262836 3.501085 4.461582 4.518297 4.375827 3.254128 3.724195 6.132754 7.006655 2.644016 3.437798 2.729433 1.775604 4.317916 5.189267 3.710987 0.000000 9.242459 10.033425 9.547902 5.750606 6.988982 3.501819 3.231541 4.169405 5.143382 5.069256 3.155823 4.260883 6.883617 7.709826 1.702242 2.458597 3.070111 2.220865 5.043226 5.892546 4.354467 0.989794 0.000000 8.935388 9.707944 9.321503 5.490866 6.308747 3.838456 4.460119 5.420556 5.096307 4.943548 4.191833 4.356686 6.400353 7.304705 3.257244 3.924749 3.434501 2.449886 4.838760 5.691373 4.294671 0.963254 1.578603 0.000000 6.366907 7.162204 6.617467 3.112126 4.729713 4.499734 2.814336 3.525305 2.501535 2.927826 3.035894 1.465025 4.342011 4.997228 3.809800 4.470136 3.567052 3.212822 3.823477 4.735773 3.652538 2.811485 3.104967 3.535009 0.000000 7.006075 7.763949 7.235473 3.772033 5.589035 4.188548 1.895936 2.568777 2.983794 3.287633 2.292889 2.046444 5.113330 5.718737 3.337969 3.999739 3.297430 3.102031 3.992591 4.836190 3.665908 2.987697 3.042140 3.856927 0.976417 0.000000 6.974005 7.774958 7.269045 3.585430 4.948774 4.094911 3.005848 3.871893 3.052355 3.269028 3.068697 2.086715 4.726648 5.490339 3.326889 4.035373 3.226386 2.636387 3.867493 4.817092 3.562793 1.886365 2.290129 2.561845 0.976774 1.545600 0.000000 9.782599 10.551077 9.989828 6.431354 8.106221 3.894404 1.939479 2.596368 5.614945 5.630694 2.364483 4.714994 7.760395 8.444311 0.972515 1.567600 3.506183 3.202579 5.702294 6.447838 4.955388 2.988960 2.220235 3.781780 3.468623 2.792890 3.216798 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:-6.0099,-.9304,.3603;-6.7464,-.3729,.6323;-6.2248,-1.8285,.6332;-2.4325,.156,-.1013;-3.8554,-.1494,-1.7745;3.0648,2.3446,-.1307;2.4543,-.4221,1.789;2.5094,-.3416,2.7475;-1.5817,.3302,.436;-1.1978,1.2505,.2836;2.4858,.4808,1.4151;-.8253,-.3662,.2768;-3.7345,-.0752,-.8236;-4.5559,-.3909,-.3858;4.1314,-1.5578,-.1555;4.6658,-2.356,-.1092;2.3333,1.7269,-.0155;2.3853,1.0898,-.766;-.3217,2.5318,.0137;-.52,3.4192,.3277;.65,2.4069,.0267;2.3245,-.413,-1.7097;3.0749,-.9419,-1.3396;2.3821,-.4513,-2.6705;.345,-1.2319,.1111;.9754,-1.15,.8522;.8832,-1.0755,-.6889;3.755,-1.3912,.7256; 1.2156293 0.2908386 0.2697347 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= 318 318 318 318 318 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= 3.91D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 -9.67222909e-01 3.15267108e-01 7.22075343e-02 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 0.001375279 0.003068298 -0.000713964 -0.002564983 -0.002096570 -0.002627582 0.000138151 -0.002003569 0.003517828 -0.000215728 0.001926361 0.000805140 0.002948020 -0.001677663 -0.000912075 -0.002253860 0.002407204 -0.000937900 0.002969647 -0.002193762 -0.004085815 0.000509420 0.001716086 0.003202842 -0.000215133 -0.000609585 -0.000031537 0.001957629 -0.001005823 0.000432395 -0.004741862 -0.000224604 -0.000548940 -0.001218657 -0.001181160 0.000892138 -0.000796934 0.000828009 -0.000232380 -0.000551543 -0.001398909 0.000215566 -0.002200723 -0.001098671 -0.000796260 0.003495150 0.001766837 -0.001211072 0.002210286 -0.001220992 0.003097424 0.000737607 -0.000073807 -0.002095943 0.000810177 -0.001206134 -0.000510609 -0.003178924 0.000139896 0.001743115 -0.000390766 0.002368045 -0.000607974 -0.000304459 -0.001445175 0.002919332 0.000717288 0.000799299 -0.001391642 -0.000379162 -0.001158695 -0.002952972 0.000676105 -0.000913307 0.000016141 0.000727569 0.003127541 0.001377563 -0.000352134 0.001152950 -0.002779504 0.000092540 0.000207902 0.004216684 0.004741862 0.001840716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658730228880 -688.658730429516 -0.000000200636 -688.658730427276 0.000000002240 -688.658730434287 -0.000000007011 -688.658730434312 -0.000000000025 -688.658730434316 -0.000000000003 -688.658730434 6 6.864487476519e+02 -2.749882811479e+03 8.081688216201e+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) PT16402.200S Tue Aug 1 12:27:27 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 -0.606086 0.304793 0.305271 0.506471 0.296749 0.312350 -0.662580 0.328362 -0.660286 0.461753 0.326098 0.482938 -0.712276 0.474353 -0.605201 0.301045 -0.669807 0.373279 -0.658351 0.302993 0.395115 -0.740104 0.402741 0.336834 -0.617487 0.344937 0.336687 0.339407 1.00000 -19.29511 -19.27331 -19.26864 -19.26528 -19.26236 -19.26164 -19.25582 -19.25521 -19.24885 -1.20165 -1.16870 -1.15696 -1.15411 -1.15363 -1.14651 -1.14308 -1.13822 -1.13245 -0.71709 -0.70324 -0.69434 -0.68199 -0.68005 -0.67497 -0.67383 -0.67181 -0.66314 -0.65981 -0.57667 -0.56904 -0.55110 -0.54003 -0.53566 -0.52672 -0.51565 -0.50345 -0.49932 -0.47291 -0.46677 -0.46392 -0.45915 -0.45400 -0.45307 -0.45212 -0.44294 -0.12441 -0.09938 -0.08522 -0.07992 -0.07110 -0.05685 -0.05288 -0.03035 -0.01283 -0.00769 -0.00314 0.00053 0.00839 0.01124 0.01745 0.01926 0.02617 0.03435 0.04009 0.04791 0.05212 0.05929 0.06209 0.06972 0.07417 0.08318 0.08714 0.09498 0.09879 0.10285 0.10935 0.11228 0.11972 0.12842 0.12972 0.13272 0.13587 0.14236 0.14911 0.15546 0.16569 0.16753 0.17259 0.18842 0.19188 0.19960 0.21592 0.22156 0.22517 0.25078 0.25855 0.28628 0.31431 0.32639 0.34561 0.37124 0.38774 0.39093 0.39683 0.39913 0.40643 0.42038 0.43456 0.43517 0.44040 0.45267 0.45490 0.47447 0.47552 0.49506 0.50451 0.51099 0.52525 0.56096 0.77975 0.79366 0.79450 0.79636 0.81009 0.83164 0.83899 0.84926 0.85216 0.85868 0.87327 0.88081 0.88650 0.89914 0.90212 0.91124 0.91723 0.92617 0.93434 0.93506 0.94224 0.95445 0.95764 0.96869 0.97538 0.99760 1.03112 1.09899 1.10396 1.11620 1.13003 1.13245 1.14091 1.14462 1.16727 1.16959 1.18445 1.20053 1.20604 1.22630 1.23259 1.24788 1.26133 1.26441 1.29116 1.30382 1.31800 1.31860 1.33697 1.36035 1.36536 1.37524 1.38637 1.38971 1.41575 1.43458 1.45149 1.46320 1.47187 1.48408 1.48819 1.54201 1.55828 1.56219 1.59195 1.59511 1.62639 1.66417 1.67880 1.72351 1.75399 1.78184 1.83031 1.85423 1.88214 1.89660 1.89882 1.90265 1.91106 1.92468 1.95603 1.96654 2.07055 2.09843 2.10405 2.12902 2.16215 2.18252 2.18972 2.19735 2.22840 2.23843 2.26054 2.27479 2.32531 2.33901 2.35966 2.37365 2.40063 2.41319 2.42992 2.46203 2.50435 2.54108 2.55079 2.58636 2.59384 2.60393 2.64423 2.67463 2.69079 2.72008 2.93949 2.94276 2.94397 2.96178 2.96291 2.98751 2.99669 3.00615 3.00850 3.01097 3.02050 3.02935 3.03003 3.03346 3.05566 3.11523 3.13271 3.15116 3.16593 3.17510 3.18460 3.18527 3.19072 3.21726 3.24269 3.25631 3.54044 3.55886 3.56583 3.57395 3.57919 3.58485 3.59878 3.60104 3.61368 3.71935 3.73114 3.75037 3.75951 3.77141 3.77828 3.78440 3.78833 3.80464 3.82046 4.80579 4.81931 4.82601 4.83593 4.85084 4.88237 4.89243 4.92515 4.93418 5.19942 5.20587 5.23038 5.23706 5.28012 5.30493 5.33024 5.33637 5.49264 5.50737 5.51033 5.53002 5.53901 5.54543 5.55279 5.55909 5.65760 5.73771 49.71647 49.73847 49.74201 49.76256 49.76867 49.77912 49.78713 49.80030 49.83052 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 -0.622864 0.308004 0.309529 0.555658 0.302675 0.311858 -0.668737 0.330042 -0.690103 0.464219 0.329829 0.503981 -0.748238 0.485164 -0.637720 0.324282 -0.646589 0.356114 -0.684444 0.320570 0.387731 -0.719721 0.386059 0.337763 -0.630458 0.345094 0.346507 0.343792 1.00000 -6.00848610e-01 3.36192441e-01 7.41772419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5272 0.8545 0.1885 1.7601 30.2185 -36.9380 -40.2397 5.0576 -0.8897 1.4083 45.8715 -21.2849 -24.5866 5.0576 -0.8897 1.4083 -312.7696 36.3143 -8.0335 20.5594 -88.7971 36.3348 24.6523 -9.9410 12.6880 5.8664 -383.6516 -403.2049 -184.1432 247.3219 -293.5715 7.6875 20.6736 44.2180 7.7470 -334.9852 -469.9275 -167.6245 -62.8061 -32.8297 -8.1502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6587304 4.561E-9 5.763E-6 -15.2920145,30.9759657,-15.6839512,6.4749051,-2.7120904,-10.9799089 C01 [X(H19O9)] -0.4505651 -0.4845851 0.2042426 -0.000001774 0.000007033 -0.000002663 0.000000563 -0.000000340 0.000000285 -0.000001101 -0.000001223 -0.000000535 -0.000000187 -0.000004038 0.000000643 0.000000519 -0.000005847 0.000003171 -0.000001228 -0.000001354 -0.000005349 -0.000003668 0.000000368 0.000005378 -0.000002932 -0.000001922 0.000001197 0.000000842 0.000001644 -0.000002471 -0.000000190 0.000000095 0.000002366 0.000011590 0.000003214 -0.000004224 -0.000005311 -0.000007947 0.000003037 0.000000891 0.000015664 -0.000000972 0.000001036 -0.000009717 0.000000587 -0.000003128 -0.000010222 -0.000009964 -0.000000739 0.000000895 0.000005101 -0.000002256 0.000015109 0.000005847 -0.000000828 -0.000015097 0.000001464 0.000002252 -0.000002478 -0.000000718 -0.000000087 0.000003737 -0.000000629 -0.000004080 -0.000002152 -0.000000320 0.000001428 0.000008411 -0.000006280 -0.000004283 0.000003904 -0.000000745 -0.000000967 -0.000001228 0.000001011 -0.000003458 -0.000014133 0.000004902 0.000002998 0.000005005 -0.000019374 0.000007936 0.000005799 0.000011586 0.000006165 0.000006820 0.000007668 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:-.3629,-5.8732,1.6036;-1.046,-6.3987,2.0333;.4843,-6.2208,1.9012;-.6936,-2.3129,.4178;-.8,-4.0756,-.9236;-1.6663,3.4094,-.7316;1.0214,2.6054,1.2288;1.0135,2.8689,2.1555;-.6503,-1.3542,.7668;-1.4761,-.8162,.552;.1243,2.7585,.8712;.1793,-.8175,.441;-.7882,-3.7521,-.0183;-.6272,-4.5172,.5773;2.3644,3.5642,-1.0428;3.259,3.908,-1.1228;-1.2115,2.5986,-.4751;-.6253,2.3567,-1.2299;-2.5569,.2474,.1245;-3.4452,.3165,.4875;-2.2286,1.1499,-.069;.7696,1.7779,-2.1638;1.4671,2.4524,-1.9682;.7599,1.6307,-3.1157;1.2612,.0756,.0191;1.3605,.8448,.6123;1.1734,.4624,-.8735;2.1765,3.4192,-.0997; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF172 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:-.3629,-5.8732,1.6036;-1.046,-6.3987,2.0333;.4843,-6.2208,1.9012;-.6936,-2.3129,.4178;-.8,-4.0756,-.9236;-1.6663,3.4094,-.7316;1.0214,2.6054,1.2288;1.0135,2.8689,2.1555;-.6503,-1.3542,.7668;-1.4761,-.8162,.552;.1243,2.7585,.8712;.1793,-.8175,.441;-.7882,-3.7521,-.0183;-.6272,-4.5172,.5773;2.3644,3.5642,-1.0428;3.259,3.908,-1.1228;-1.2115,2.5986,-.4751;-.6253,2.3567,-1.2299;-2.5569,.2474,.1245;-3.4452,.3165,.4875;-2.2286,1.1499,-.069;.7696,1.7779,-2.1638;1.4671,2.4524,-1.9682;.7599,1.6307,-3.1157;1.2612,.0756,.0191;1.3605,.8448,.6123;1.1734,.4624,-.8735;2.1765,3.4192,-.0997; Optimization basicity/ CONF172 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/CONF172/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 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.963 0.9629 1.7211 1.0212 1.5068 0.9614 0.9644 0.9635 0.9777 1.8959 1.9395 1.0087 1.0404 1.5755 1.9033 1.465 0.9829 0.9617 1.7022 0.9725 0.9858 1.816 1.7756 0.962 0.9797 0.9898 0.9633 1.8864 0.9764 0.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 17 10 10 20 18 18 18 23 23 24 15 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 22 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 15 106.815 125.9509 127.1436 107.5438 124.6244 123.2903 100.9904 103.3117 93.4619 113.1582 114.2663 108.1144 152.7998 126.4899 123.9107 108.0968 132.7391 108.276 109.1483 116.641 106.4412 117.7792 98.3287 107.5758 107.9722 161.7683 125.4218 116.4632 108.5264 103.152 124.1714 92.048 107.8481 100.9078 124.8536 157.512 112.3572 115.9862 104.6182 155.6286 156.9933 147.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 9 9 9 1 17 4 10 12 14 21 4 10 12 14 21 13 19 25 13 19 13 19 25 13 19 24 2 6 20 12 24 2 6 20 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.4422 174.0373 180.2547 165.5449 180.3028 182.9478 177.2718 181.4486 183.3801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 28 16 23 6 11 21 6 6 11 11 18 18 17 17 17 18 24 27 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 23 23 28 28 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 22 22 7 7 22 22 22 10 20 10 20 10 20 23 24 27 15 15 15 25 25 25 7 7 22 22 99.1188 -93.7767 -77.3684 89.7361 67.8912 -126.9566 -57.8675 107.2848 -170.2578 -38.3109 57.9561 145.9689 25.488 -78.7959 -163.0248 -41.2938 60.8625 78.1773 -140.9328 -156.5669 -15.677 -162.1916 79.4924 70.9012 -47.4148 -130.0239 -16.8537 95.0772 155.5119 14.9028 -165.8835 -15.2798 141.7906 20.7464 -90.8662 -177.6269 -29.1148 -41.1993 107.3129 61.666 -149.8218 -67.7166 169.6642 33.9845 37.6359 170.5735 -57.0908 -36.5437 67.2697 -171.7616 -89.0852 37.5624 99.9574 -24.4067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00039 0.00045 0.00053 0.00067 0.00069 0.00072 0.00084 0.00089 0.00091 0.00113 0.00135 0.00186 0.00357 0.00467 0.00584 0.00621 0.00646 0.00674 0.00719 0.00768 0.00780 0.00858 0.00914 0.00995 0.01040 0.01072 0.01204 0.01224 0.01261 0.01309 0.01394 0.01459 0.01560 0.01736 0.01767 0.01795 0.01870 0.01975 0.02002 0.02061 0.02187 0.02323 0.02503 0.02681 0.03071 0.03326 0.03835 0.04257 0.05033 0.05132 0.06056 0.06200 0.06295 0.07252 0.07978 0.08488 0.09362 0.10335 0.32237 0.37316 0.38231 0.41132 0.41954 0.43812 0.45146 0.45580 0.46794 0.47007 0.48673 0.53199 0.53553 0.53558 0.53634 0.54088 0.54091 0.54193 0.54354 Angle between quadratic step and forces= 73.19 degrees. 1 2 0.00080965 0.00000084 0.00000097 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.81976 1.81962 3.25233 1.92973 2.84740 1.81683 1.82241 1.82067 1.84765 3.58280 3.66508 1.90618 1.96615 2.97730 3.59680 2.76850 1.85736 1.81744 3.21677 1.83779 1.86296 3.43173 3.35541 1.81791 1.85137 1.87044 1.82029 3.56471 1.84516 1.84583 1.86427 2.19826 2.21908 1.87699 2.17511 2.15182 1.76262 1.80313 1.63122 1.97498 1.99432 1.88695 2.66686 2.20767 2.16265 1.88664 2.31673 1.88977 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-0.00112 -0.00033 -0.00053 -0.00059 -0.00080 0.00292 0.00266 0.00272 0.00086 0.00108 0.00098 0.00060 0.00075 0.00060 0.00128 0.00148 -0.00074 -0.00090 -0.00000 0.00000 -0.00039 0.00004 -0.00025 -0.00001 0.00000 -0.00000 -0.00002 0.00008 0.00027 0.00001 -0.00013 -0.00000 0.00008 0.00037 0.00003 -0.00001 0.00007 -0.00001 0.00002 0.00007 -0.00030 0.00000 0.00000 -0.00003 -0.00000 0.00101 -0.00000 -0.00005 0.00000 0.00014 -0.00009 -0.00003 -0.00019 0.00052 0.00010 -0.00022 -0.00025 0.00007 -0.00013 0.00003 0.00028 0.00033 0.00012 0.00001 0.00052 -0.00001 0.00064 0.00047 -0.00006 -0.00005 -0.00016 -0.00007 -0.00021 0.00046 -0.00002 -0.00002 -0.00006 0.00019 0.00007 -0.00011 0.00002 -0.00018 -0.00000 0.00010 0.00012 0.00018 -0.00015 0.00041 -0.00059 -0.00064 -0.00010 -0.00008 0.00003 -0.00014 0.00005 -0.00039 0.00007 -0.00000 -0.00033 -0.00006 -0.00193 0.00009 -0.00304 -0.00102 -0.00263 -0.00038 -0.00263 -0.00038 0.00190 0.00172 0.00143 -0.00182 -0.00174 -0.00148 -0.00063 -0.00051 -0.00050 0.00070 0.00050 0.00058 0.00039 -0.00057 -0.00061 -0.00058 -0.00062 -0.00091 -0.00090 -0.00121 0.00047 -0.00158 -0.00076 0.00092 -0.00214 -0.00257 -0.00237 -0.00092 -0.00112 -0.00033 -0.00053 -0.00059 -0.00080 0.00292 0.00266 0.00272 0.00086 0.00108 0.00098 0.00060 0.00075 0.00060 0.00128 0.00148 -0.00074 -0.00090 1.81976 1.81962 3.25194 1.92977 2.84714 1.81682 1.82241 1.82067 1.84763 3.58288 3.66536 1.90619 1.96602 2.97730 3.59688 2.76887 1.85739 1.81744 3.21684 1.83778 1.86298 3.43180 3.35511 1.81791 1.85138 1.87041 1.82028 3.56572 1.84516 1.84579 1.86427 2.19840 2.21899 1.87696 2.17491 2.15235 1.76271 1.80291 1.63096 1.97505 1.99420 1.88698 2.66714 2.20800 2.16277 1.88666 2.31725 1.88976 1.90563 2.03624 1.85769 2.05558 1.71600 1.87748 1.88426 2.82385 2.18900 2.03265 1.89408 1.80053 2.16727 1.60643 1.88232 1.76099 2.17911 2.74920 1.96112 2.02452 1.82579 2.71664 2.73946 2.57089 3.19993 3.34121 3.03756 3.14590 2.88935 3.14649 3.19311 3.09397 3.16654 3.20053 1.72802 -1.63663 -1.35338 1.56517 1.18230 -2.21619 -1.01261 1.87209 -2.96966 -0.66693 1.01295 2.54582 0.44311 -1.37673 -2.84595 -0.72123 1.06175 1.36515 -2.45924 -2.73202 -0.27323 -2.83134 1.38680 1.23688 -0.82816 -2.27025 -0.29505 1.65820 2.71466 0.25853 -2.89597 -0.26577 2.47257 0.35952 -1.58828 -3.10109 -0.50927 -0.71939 1.87243 1.07568 -2.61568 -1.17896 2.96386 0.59586 0.65773 2.97815 -0.99545 -0.63721 1.17483 -2.99721 -1.55355 0.65707 1.74385 -0.42688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.004296 0.000810 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.288770e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 566.6292199916 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) -0.0227082186 0.000000 0.962975 0.000000 0.962902 1.546277 0.000000 3.767156 4.407702 4.342765 0.000000 3.131985 3.768368 3.772350 2.217584 0.000000 9.660155 10.209193 10.212583 5.917065 7.537391 0.000000 8.599025 9.273302 8.868026 5.271448 7.251591 3.422385 0.000000 8.866998 9.494441 9.108640 5.725806 7.809970 3.975991 0.963459 0.000000 4.604787 5.216035 5.124220 1.021168 3.207160 5.096022 4.322767 4.746729 0.000000 5.283794 5.791669 5.905349 1.694243 3.641190 4.420328 4.289776 4.727468 1.008707 0.000000 8.676448 9.304538 9.045366 5.156933 7.126089 2.489748 0.977732 1.565925 4.186370 3.929592 0.000000 5.215905 5.931784 5.605390 1.731647 3.665540 4.758985 3.611919 4.150317 1.040440 1.659101 3.602272 0.000000 2.703840 3.358592 3.376128 1.506777 0.961423 7.250271 6.726595 7.197847 2.526900 3.068867 6.634162 3.123885 0.000000 1.721057 2.415652 2.427038 2.211080 1.573982 8.100846 7.339878 7.729016 3.168757 3.797206 7.320370 3.789039 0.982872 0.000000 10.173814 10.970505 10.389782 6.784143 8.270073 4.045605 2.807700 3.540792 6.046000 6.039889 3.054604 5.116219 8.032206 8.768338 0.000000 10.780736 11.606979 10.928677 7.529677 8.958443 4.965873 3.497672 4.107149 6.822369 6.895214 3.888916 5.853265 8.733674 9.432809 0.961750 0.000000 8.764249 9.341827 9.289966 5.018746 6.701849 0.964375 2.808738 3.455992 4.181128 3.575668 1.903344 3.800435 6.381101 7.216858 3.747253 4.703176 0.000000 8.707999 9.353198 9.198277 4.952234 6.441962 1.562068 2.969578 3.795895 4.214095 3.737148 2.266757 3.676282 6.229910 7.107505 3.229744 4.184008 0.985836 0.000000 6.668091 7.077921 7.365012 3.180134 4.782649 3.394748 4.425318 4.872891 2.571570 1.575519 3.748646 2.953183 4.375474 5.160458 6.048392 6.984335 2.774440 3.164615 0.000000 7.004229 7.296580 7.757347 3.806581 5.317776 3.770434 5.073271 5.401554 3.268135 2.272578 4.341860 3.798046 4.885590 5.595891 6.829326 7.774145 3.335138 3.881122 0.961997 0.000000 7.456774 7.924667 8.097514 3.818986 5.484296 2.420803 3.790119 4.291255 3.075817 2.194940 3.001338 3.151081 5.109531 5.924431 5.279447 6.231488 1.815993 2.318297 0.979705 1.576130 0.000000 8.603245 9.368498 8.976894 5.053709 6.185901 3.262836 3.501085 4.461582 4.518297 4.375827 3.254128 3.724195 6.132754 7.006655 2.644016 3.437798 2.729433 1.775604 4.317916 5.189267 3.710987 0.000000 9.242459 10.033425 9.547902 5.750606 6.988982 3.501819 3.231541 4.169405 5.143382 5.069256 3.155823 4.260883 6.883617 7.709826 1.702242 2.458597 3.070111 2.220865 5.043226 5.892546 4.354467 0.989794 0.000000 8.935388 9.707944 9.321503 5.490866 6.308747 3.838456 4.460119 5.420556 5.096307 4.943548 4.191833 4.356686 6.400353 7.304705 3.257244 3.924749 3.434501 2.449886 4.838760 5.691373 4.294671 0.963254 1.578603 0.000000 6.366907 7.162204 6.617467 3.112126 4.729713 4.499734 2.814336 3.525305 2.501535 2.927826 3.035894 1.465025 4.342011 4.997228 3.809800 4.470136 3.567052 3.212822 3.823477 4.735773 3.652538 2.811485 3.104967 3.535009 0.000000 7.006075 7.763949 7.235473 3.772033 5.589035 4.188548 1.895936 2.568777 2.983794 3.287633 2.292889 2.046444 5.113330 5.718737 3.337969 3.999739 3.297430 3.102031 3.992591 4.836190 3.665908 2.987697 3.042140 3.856927 0.976417 0.000000 6.974005 7.774958 7.269045 3.585430 4.948774 4.094911 3.005848 3.871893 3.052355 3.269028 3.068697 2.086715 4.726648 5.490339 3.326889 4.035373 3.226386 2.636387 3.867493 4.817092 3.562793 1.886365 2.290129 2.561845 0.976774 1.545600 0.000000 9.782599 10.551077 9.989828 6.431354 8.106221 3.894404 1.939479 2.596368 5.614945 5.630694 2.364483 4.714994 7.760395 8.444311 0.972515 1.567600 3.506183 3.202579 5.702294 6.447838 4.955388 2.988960 2.220235 3.781780 3.468623 2.792890 3.216798 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:-6.0099,-.9304,.3603;-6.7464,-.3729,.6323;-6.2248,-1.8285,.6332;-2.4325,.156,-.1013;-3.8554,-.1494,-1.7745;3.0648,2.3446,-.1307;2.4543,-.4221,1.789;2.5094,-.3416,2.7475;-1.5817,.3302,.436;-1.1978,1.2505,.2836;2.4858,.4808,1.4151;-.8253,-.3662,.2768;-3.7345,-.0752,-.8236;-4.5559,-.3909,-.3858;4.1314,-1.5578,-.1555;4.6658,-2.356,-.1092;2.3333,1.7269,-.0155;2.3853,1.0898,-.766;-.3217,2.5318,.0137;-.52,3.4192,.3277;.65,2.4069,.0267;2.3245,-.413,-1.7097;3.0749,-.9419,-1.3396;2.3821,-.4513,-2.6705;.345,-1.2319,.1111;.9754,-1.15,.8522;.8832,-1.0755,-.6889;3.755,-1.3912,.7256; 1.2156293 0.2908386 0.2697347 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= 3.91D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658730434332 -688.658730434 1 6.864487509936e+02 -2.749882825219e+03 8.081688320178e+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. 8604 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818913. 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= 3.62D+01 1.23D+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= 1.15D+00 1.97D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.13D-03 1.07D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.43D-05 5.74D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.10D-08 3.02D-05. 45 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.70D-11 4.92D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.72D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.198 -1.212 72.920 -0.202 0.105 69.538 90.027 -1.173 85.919 -0.742 0.371 84.949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3372.100S Tue Aug 1 12:34:29 2023 -19.29511 -19.27331 -19.26864 -19.26528 -19.26236 -19.26164 -19.25582 -19.25521 -19.24885 -1.20165 -1.16870 -1.15696 -1.15411 -1.15363 -1.14651 -1.14308 -1.13822 -1.13245 -0.71709 -0.70324 -0.69434 -0.68199 -0.68005 -0.67497 -0.67383 -0.67181 -0.66314 -0.65981 -0.57667 -0.56904 -0.55110 -0.54003 -0.53566 -0.52672 -0.51565 -0.50345 -0.49932 -0.47291 -0.46677 -0.46392 -0.45915 -0.45400 -0.45307 -0.45212 -0.44294 -0.12441 -0.09938 -0.08522 -0.07992 -0.07110 -0.05685 -0.05288 -0.03035 -0.01283 -0.00769 -0.00314 0.00053 0.00839 0.01124 0.01745 0.01926 0.02617 0.03435 0.04009 0.04791 0.05212 0.05929 0.06209 0.06972 0.07417 0.08318 0.08714 0.09498 0.09879 0.10285 0.10935 0.11228 0.11972 0.12842 0.12972 0.13272 0.13587 0.14236 0.14911 0.15546 0.16569 0.16753 0.17259 0.18842 0.19188 0.19960 0.21592 0.22156 0.22517 0.25078 0.25855 0.28628 0.31431 0.32639 0.34561 0.37124 0.38774 0.39093 0.39683 0.39913 0.40643 0.42038 0.43456 0.43517 0.44040 0.45267 0.45490 0.47447 0.47552 0.49506 0.50451 0.51099 0.52525 0.56096 0.77975 0.79366 0.79450 0.79636 0.81009 0.83164 0.83899 0.84926 0.85216 0.85868 0.87327 0.88081 0.88650 0.89914 0.90212 0.91124 0.91723 0.92617 0.93434 0.93506 0.94224 0.95445 0.95764 0.96869 0.97538 0.99760 1.03112 1.09899 1.10396 1.11620 1.13003 1.13245 1.14091 1.14462 1.16727 1.16959 1.18445 1.20053 1.20604 1.22630 1.23259 1.24788 1.26133 1.26441 1.29116 1.30382 1.31800 1.31860 1.33697 1.36035 1.36536 1.37524 1.38637 1.38971 1.41575 1.43458 1.45149 1.46320 1.47187 1.48408 1.48819 1.54201 1.55828 1.56219 1.59195 1.59511 1.62639 1.66417 1.67880 1.72351 1.75399 1.78184 1.83031 1.85423 1.88214 1.89660 1.89882 1.90265 1.91106 1.92468 1.95603 1.96654 2.07055 2.09843 2.10405 2.12902 2.16215 2.18252 2.18972 2.19735 2.22840 2.23843 2.26054 2.27479 2.32531 2.33901 2.35966 2.37365 2.40063 2.41319 2.42992 2.46203 2.50435 2.54108 2.55079 2.58636 2.59384 2.60393 2.64423 2.67463 2.69079 2.72008 2.93949 2.94276 2.94397 2.96178 2.96291 2.98751 2.99669 3.00615 3.00850 3.01097 3.02050 3.02935 3.03003 3.03346 3.05566 3.11523 3.13271 3.15116 3.16593 3.17510 3.18460 3.18527 3.19072 3.21726 3.24269 3.25631 3.54044 3.55886 3.56583 3.57395 3.57919 3.58485 3.59878 3.60104 3.61368 3.71935 3.73114 3.75037 3.75951 3.77141 3.77828 3.78440 3.78833 3.80464 3.82046 4.80579 4.81931 4.82601 4.83593 4.85084 4.88237 4.89243 4.92515 4.93418 5.19942 5.20587 5.23038 5.23706 5.28012 5.30493 5.33024 5.33637 5.49264 5.50737 5.51033 5.53002 5.53901 5.54543 5.55279 5.55909 5.65760 5.73771 49.71647 49.73847 49.74201 49.76256 49.76867 49.77912 49.78713 49.80030 49.83052 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 -0.622864 0.308004 0.309529 0.555658 0.302676 0.311858 -0.668736 0.330042 -0.690103 0.464219 0.329829 0.503981 -0.748238 0.485164 -0.637720 0.324282 -0.646589 0.356114 -0.684443 0.320570 0.387731 -0.719721 0.386059 0.337763 -0.630458 0.345094 0.346507 0.343792 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 -0.005331 -0.008865 0.833756 0.039602 0.030354 0.021383 0.023858 0.004101 0.061143 1.00000 -6.00848710e-01 3.36192206e-01 7.41771626e-02 8.51980804e+01 -1.21153302e+00 7.29203209e+01 -2.02437940e-01 1.04510924e-01 6.95378897e+01 -2.6758 -1.3152 -0.0005 -0.0004 0.0011 1.3041 13.4872 18.8892 41.3977 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 13.4850 18.8848 41.3974 44.3318 47.2189 67.3985 69.3862 70.6257 80.4329 100.8862 112.4408 166.9817 168.7280 174.6440 179.0955 189.8622 199.9975 208.4134 211.7951 218.7021 227.2728 256.3921 276.6323 286.8430 319.6797 336.3849 361.6768 365.9744 397.3892 414.3890 423.9702 463.6691 500.2902 507.3141 519.0292 574.5696 596.6116 655.9631 671.6631 681.9568 710.1811 805.2446 809.5506 824.4422 845.5458 918.0102 966.6854 1100.8938 1312.6455 1625.6380 1632.0747 1634.5192 1643.0457 1648.5034 1657.6420 1671.2852 1677.9071 1714.5849 1783.8583 2465.1254 2794.2817 3031.5085 3330.8180 3423.5664 3474.5334 3524.5171 3579.8528 3599.3294 3626.7176 3676.3501 3817.2892 3848.5503 3864.4020 3865.4115 3882.8677 3889.6138 3891.6392 3915.0977 4.0890 5.1366 4.1519 5.2639 5.1514 5.5743 2.2444 1.8028 5.9870 4.6637 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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/ CONF172 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 45 566.6292199916 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) -0.0227082186 0.000000 0.962975 0.000000 0.962902 1.546277 0.000000 3.767156 4.407702 4.342765 0.000000 3.131985 3.768368 3.772350 2.217584 0.000000 9.660155 10.209193 10.212583 5.917065 7.537391 0.000000 8.599025 9.273302 8.868026 5.271448 7.251591 3.422385 0.000000 8.866998 9.494441 9.108640 5.725806 7.809970 3.975991 0.963459 0.000000 4.604787 5.216035 5.124220 1.021168 3.207160 5.096022 4.322767 4.746729 0.000000 5.283794 5.791669 5.905349 1.694243 3.641190 4.420328 4.289776 4.727468 1.008707 0.000000 8.676448 9.304538 9.045366 5.156933 7.126089 2.489748 0.977732 1.565925 4.186370 3.929592 0.000000 5.215905 5.931784 5.605390 1.731647 3.665540 4.758985 3.611919 4.150317 1.040440 1.659101 3.602272 0.000000 2.703840 3.358592 3.376128 1.506777 0.961423 7.250271 6.726595 7.197847 2.526900 3.068867 6.634162 3.123885 0.000000 1.721057 2.415652 2.427038 2.211080 1.573982 8.100846 7.339878 7.729016 3.168757 3.797206 7.320370 3.789039 0.982872 0.000000 10.173814 10.970505 10.389782 6.784143 8.270073 4.045605 2.807700 3.540792 6.046000 6.039889 3.054604 5.116219 8.032206 8.768338 0.000000 10.780736 11.606979 10.928677 7.529677 8.958443 4.965873 3.497672 4.107149 6.822369 6.895214 3.888916 5.853265 8.733674 9.432809 0.961750 0.000000 8.764249 9.341827 9.289966 5.018746 6.701849 0.964375 2.808738 3.455992 4.181128 3.575668 1.903344 3.800435 6.381101 7.216858 3.747253 4.703176 0.000000 8.707999 9.353198 9.198277 4.952234 6.441962 1.562068 2.969578 3.795895 4.214095 3.737148 2.266757 3.676282 6.229910 7.107505 3.229744 4.184008 0.985836 0.000000 6.668091 7.077921 7.365012 3.180134 4.782649 3.394748 4.425318 4.872891 2.571570 1.575519 3.748646 2.953183 4.375474 5.160458 6.048392 6.984335 2.774440 3.164615 0.000000 7.004229 7.296580 7.757347 3.806581 5.317776 3.770434 5.073271 5.401554 3.268135 2.272578 4.341860 3.798046 4.885590 5.595891 6.829326 7.774145 3.335138 3.881122 0.961997 0.000000 7.456774 7.924667 8.097514 3.818986 5.484296 2.420803 3.790119 4.291255 3.075817 2.194940 3.001338 3.151081 5.109531 5.924431 5.279447 6.231488 1.815993 2.318297 0.979705 1.576130 0.000000 8.603245 9.368498 8.976894 5.053709 6.185901 3.262836 3.501085 4.461582 4.518297 4.375827 3.254128 3.724195 6.132754 7.006655 2.644016 3.437798 2.729433 1.775604 4.317916 5.189267 3.710987 0.000000 9.242459 10.033425 9.547902 5.750606 6.988982 3.501819 3.231541 4.169405 5.143382 5.069256 3.155823 4.260883 6.883617 7.709826 1.702242 2.458597 3.070111 2.220865 5.043226 5.892546 4.354467 0.989794 0.000000 8.935388 9.707944 9.321503 5.490866 6.308747 3.838456 4.460119 5.420556 5.096307 4.943548 4.191833 4.356686 6.400353 7.304705 3.257244 3.924749 3.434501 2.449886 4.838760 5.691373 4.294671 0.963254 1.578603 0.000000 6.366907 7.162204 6.617467 3.112126 4.729713 4.499734 2.814336 3.525305 2.501535 2.927826 3.035894 1.465025 4.342011 4.997228 3.809800 4.470136 3.567052 3.212822 3.823477 4.735773 3.652538 2.811485 3.104967 3.535009 0.000000 7.006075 7.763949 7.235473 3.772033 5.589035 4.188548 1.895936 2.568777 2.983794 3.287633 2.292889 2.046444 5.113330 5.718737 3.337969 3.999739 3.297430 3.102031 3.992591 4.836190 3.665908 2.987697 3.042140 3.856927 0.976417 0.000000 6.974005 7.774958 7.269045 3.585430 4.948774 4.094911 3.005848 3.871893 3.052355 3.269028 3.068697 2.086715 4.726648 5.490339 3.326889 4.035373 3.226386 2.636387 3.867493 4.817092 3.562793 1.886365 2.290129 2.561845 0.976774 1.545600 0.000000 9.782599 10.551077 9.989828 6.431354 8.106221 3.894404 1.939479 2.596368 5.614945 5.630694 2.364483 4.714994 7.760395 8.444311 0.972515 1.567600 3.506183 3.202579 5.702294 6.447838 4.955388 2.988960 2.220235 3.781780 3.468623 2.792890 3.216798 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:-6.0099,-.9304,.3603;-6.7464,-.3729,.6323;-6.2248,-1.8285,.6332;-2.4325,.156,-.1013;-3.8554,-.1494,-1.7745;3.0648,2.3446,-.1307;2.4543,-.4221,1.789;2.5094,-.3416,2.7475;-1.5817,.3302,.436;-1.1978,1.2505,.2836;2.4858,.4808,1.4151;-.8253,-.3662,.2768;-3.7345,-.0752,-.8236;-4.5559,-.3909,-.3858;4.1314,-1.5578,-.1555;4.6658,-2.356,-.1092;2.3333,1.7269,-.0155;2.3853,1.0898,-.766;-.3217,2.5318,.0137;-.52,3.4192,.3277;.65,2.4069,.0267;2.3245,-.413,-1.7097;3.0749,-.9419,-1.3396;2.3821,-.4513,-2.6705;.345,-1.2319,.1111;.9754,-1.15,.8522;.8832,-1.0755,-.6889;3.755,-1.3912,.7256; 1.2156293 0.2908386 0.2697347 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= 3.91D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658730434332 -688.658730434 1 6.864487463056e+02 -2.749882823075e+03 8.081688345616e+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. PT45.900S Tue Aug 1 12:34:35 2023 -19.29511 -19.27331 -19.26864 -19.26528 -19.26236 -19.26164 -19.25582 -19.25521 -19.24885 -1.20165 -1.16870 -1.15696 -1.15411 -1.15363 -1.14651 -1.14308 -1.13822 -1.13245 -0.71709 -0.70324 -0.69434 -0.68199 -0.68005 -0.67497 -0.67383 -0.67181 -0.66314 -0.65981 -0.57667 -0.56904 -0.55110 -0.54003 -0.53566 -0.52672 -0.51565 -0.50345 -0.49932 -0.47291 -0.46677 -0.46392 -0.45915 -0.45400 -0.45307 -0.45212 -0.44294 -0.12441 -0.09938 -0.08522 -0.07992 -0.07110 -0.05685 -0.05288 -0.03035 -0.01283 -0.00769 -0.00314 0.00053 0.00839 0.01124 0.01745 0.01926 0.02617 0.03435 0.04009 0.04791 0.05212 0.05929 0.06209 0.06972 0.07417 0.08318 0.08714 0.09498 0.09879 0.10285 0.10935 0.11228 0.11972 0.12842 0.12972 0.13272 0.13587 0.14236 0.14911 0.15546 0.16569 0.16753 0.17259 0.18842 0.19188 0.19960 0.21592 0.22156 0.22517 0.25078 0.25855 0.28628 0.31431 0.32639 0.34561 0.37124 0.38774 0.39093 0.39683 0.39913 0.40643 0.42038 0.43456 0.43517 0.44040 0.45267 0.45490 0.47447 0.47552 0.49506 0.50451 0.51099 0.52525 0.56096 0.77975 0.79366 0.79450 0.79636 0.81009 0.83164 0.83899 0.84926 0.85216 0.85868 0.87327 0.88081 0.88650 0.89914 0.90212 0.91124 0.91723 0.92617 0.93434 0.93506 0.94224 0.95445 0.95764 0.96869 0.97538 0.99760 1.03112 1.09899 1.10396 1.11620 1.13003 1.13245 1.14091 1.14462 1.16727 1.16959 1.18445 1.20053 1.20604 1.22630 1.23259 1.24788 1.26133 1.26441 1.29116 1.30382 1.31800 1.31860 1.33697 1.36035 1.36536 1.37524 1.38637 1.38971 1.41575 1.43458 1.45149 1.46320 1.47187 1.48408 1.48819 1.54201 1.55828 1.56219 1.59195 1.59511 1.62639 1.66417 1.67880 1.72351 1.75399 1.78184 1.83031 1.85423 1.88214 1.89660 1.89882 1.90265 1.91106 1.92468 1.95604 1.96654 2.07055 2.09843 2.10405 2.12902 2.16215 2.18252 2.18972 2.19735 2.22840 2.23843 2.26054 2.27479 2.32531 2.33901 2.35966 2.37365 2.40063 2.41319 2.42992 2.46203 2.50435 2.54108 2.55079 2.58636 2.59384 2.60393 2.64423 2.67463 2.69079 2.72008 2.93949 2.94276 2.94397 2.96178 2.96291 2.98751 2.99669 3.00615 3.00850 3.01097 3.02050 3.02935 3.03003 3.03346 3.05566 3.11523 3.13271 3.15116 3.16593 3.17510 3.18460 3.18527 3.19072 3.21726 3.24269 3.25631 3.54044 3.55886 3.56583 3.57395 3.57919 3.58485 3.59878 3.60104 3.61368 3.71935 3.73114 3.75037 3.75951 3.77141 3.77828 3.78440 3.78833 3.80464 3.82046 4.80579 4.81931 4.82601 4.83593 4.85084 4.88237 4.89243 4.92515 4.93418 5.19942 5.20587 5.23038 5.23706 5.28012 5.30493 5.33024 5.33637 5.49264 5.50737 5.51033 5.53002 5.53901 5.54543 5.55279 5.55909 5.65760 5.73771 49.71647 49.73847 49.74201 49.76256 49.76867 49.77912 49.78713 49.80030 49.83052 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 -0.622864 0.308004 0.309529 0.555658 0.302675 0.311858 -0.668737 0.330042 -0.690103 0.464219 0.329829 0.503981 -0.748237 0.485164 -0.637719 0.324282 -0.646589 0.356114 -0.684444 0.320570 0.387731 -0.719721 0.386059 0.337763 -0.630458 0.345094 0.346507 0.343792 1.00000 -1.5272 0.8545 0.1885 1.7601 30.2184 -36.9380 -40.2397 5.0576 -0.8897 1.4083 45.8715 -21.2849 -24.5866 5.0576 -0.8897 1.4083 -312.7696 36.3143 -8.0335 20.5594 -88.7971 36.3348 24.6523 -9.9410 12.6880 5.8665 -383.6518 -403.2049 -184.1432 247.3219 -293.5715 7.6875 20.6736 44.2180 7.7470 -334.9852 -469.9275 -167.6245 -62.8061 -32.8297 -8.1502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF172 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6587304 RMSD=2.242e-09 Dipole=-0.4505651,-0.484585,0.2042426 Quadrupole=-15.2920142,30.9759652,-15.6839511,6.4749046,-2.7120909,-10.9799088 PG=C01 [X(H19O9)] 0 -0.3629116562 -5.8732099634 1.6036401402 0 -1.0459664489 -6.3986710465 2.033347466 0 0.4843472373 -6.2207958493 1.9011561737 0 -0.6935702191 -2.3128967176 0.4177663218 0 -0.8000198707 -4.0756005113 -0.9235853752 0 -1.6662582138 3.4093865389 -0.7315863612 0 1.0213621907 2.6053804741 1.2287687925 0 1.0135486468 2.8689015994 2.1554562401 0 -0.6503093679 -1.3542231116 0.7668485698 0 -1.4760556966 -0.8161843288 0.5520320549 0 0.1243243743 2.7585305184 0.8712372362 0 0.1793241748 -0.8175317926 0.4409865419 0 -0.7881998226 -3.7520850473 -0.018305659 0 -0.6272468614 -4.5172193786 0.5772614366 0 2.3643846948 3.5641917433 -1.0428278051 0 3.2590057545 3.9080285253 -1.1227769349 0 -1.21152531 2.5985511995 -0.4751023542 0 -0.6253001743 2.3567018785 -1.2299012446 0 -2.5569228518 0.2474136507 0.1245440586 0 -3.4451554653 0.3165490012 0.4874509268 0 -2.2286231911 1.149946745 -0.069040811 0 0.7695550031 1.7779188956 -2.1637960322 0 1.4670542415 2.4524132079 -1.968232451 0 0.7598638753 1.630690632 -3.1156827857 0 1.261237603 0.0756389254 0.0190779749 0 1.3604732186 0.8448411143 0.6122646751 0 1.173372238 0.4624148442 -0.8735421868 0 2.1765295291 3.4192113326 -0.099706834 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:-.3629,-5.8732,1.6036;-1.046,-6.3987,2.0333;.4843,-6.2208,1.9012;-.6936,-2.3129,.4178;-.8,-4.0756,-.9236;-1.6663,3.4094,-.7316;1.0214,2.6054,1.2288;1.0135,2.8689,2.1555;-.6503,-1.3542,.7668;-1.4761,-.8162,.552;.1243,2.7585,.8712;.1793,-.8175,.441;-.7882,-3.7521,-.0183;-.6272,-4.5172,.5773;2.3644,3.5642,-1.0428;3.259,3.908,-1.1228;-1.2115,2.5986,-.4751;-.6253,2.3567,-1.2299;-2.5569,.2474,.1245;-3.4452,.3165,.4875;-2.2286,1.1499,-.069;.7696,1.7779,-2.1638;1.4671,2.4524,-1.9682;.7599,1.6307,-3.1157;1.2612,.0756,.0191;1.3605,.8448,.6123;1.1734,.4624,-.8735;2.1765,3.4192,-.0997; 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/ CONF172 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 45 566.6292199916 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) -0.0227082186 0.000000 0.962975 0.000000 0.962902 1.546277 0.000000 3.767156 4.407702 4.342765 0.000000 3.131985 3.768368 3.772350 2.217584 0.000000 9.660155 10.209193 10.212583 5.917065 7.537391 0.000000 8.599025 9.273302 8.868026 5.271448 7.251591 3.422385 0.000000 8.866998 9.494441 9.108640 5.725806 7.809970 3.975991 0.963459 0.000000 4.604787 5.216035 5.124220 1.021168 3.207160 5.096022 4.322767 4.746729 0.000000 5.283794 5.791669 5.905349 1.694243 3.641190 4.420328 4.289776 4.727468 1.008707 0.000000 8.676448 9.304538 9.045366 5.156933 7.126089 2.489748 0.977732 1.565925 4.186370 3.929592 0.000000 5.215905 5.931784 5.605390 1.731647 3.665540 4.758985 3.611919 4.150317 1.040440 1.659101 3.602272 0.000000 2.703840 3.358592 3.376128 1.506777 0.961423 7.250271 6.726595 7.197847 2.526900 3.068867 6.634162 3.123885 0.000000 1.721057 2.415652 2.427038 2.211080 1.573982 8.100846 7.339878 7.729016 3.168757 3.797206 7.320370 3.789039 0.982872 0.000000 10.173814 10.970505 10.389782 6.784143 8.270073 4.045605 2.807700 3.540792 6.046000 6.039889 3.054604 5.116219 8.032206 8.768338 0.000000 10.780736 11.606979 10.928677 7.529677 8.958443 4.965873 3.497672 4.107149 6.822369 6.895214 3.888916 5.853265 8.733674 9.432809 0.961750 0.000000 8.764249 9.341827 9.289966 5.018746 6.701849 0.964375 2.808738 3.455992 4.181128 3.575668 1.903344 3.800435 6.381101 7.216858 3.747253 4.703176 0.000000 8.707999 9.353198 9.198277 4.952234 6.441962 1.562068 2.969578 3.795895 4.214095 3.737148 2.266757 3.676282 6.229910 7.107505 3.229744 4.184008 0.985836 0.000000 6.668091 7.077921 7.365012 3.180134 4.782649 3.394748 4.425318 4.872891 2.571570 1.575519 3.748646 2.953183 4.375474 5.160458 6.048392 6.984335 2.774440 3.164615 0.000000 7.004229 7.296580 7.757347 3.806581 5.317776 3.770434 5.073271 5.401554 3.268135 2.272578 4.341860 3.798046 4.885590 5.595891 6.829326 7.774145 3.335138 3.881122 0.961997 0.000000 7.456774 7.924667 8.097514 3.818986 5.484296 2.420803 3.790119 4.291255 3.075817 2.194940 3.001338 3.151081 5.109531 5.924431 5.279447 6.231488 1.815993 2.318297 0.979705 1.576130 0.000000 8.603245 9.368498 8.976894 5.053709 6.185901 3.262836 3.501085 4.461582 4.518297 4.375827 3.254128 3.724195 6.132754 7.006655 2.644016 3.437798 2.729433 1.775604 4.317916 5.189267 3.710987 0.000000 9.242459 10.033425 9.547902 5.750606 6.988982 3.501819 3.231541 4.169405 5.143382 5.069256 3.155823 4.260883 6.883617 7.709826 1.702242 2.458597 3.070111 2.220865 5.043226 5.892546 4.354467 0.989794 0.000000 8.935388 9.707944 9.321503 5.490866 6.308747 3.838456 4.460119 5.420556 5.096307 4.943548 4.191833 4.356686 6.400353 7.304705 3.257244 3.924749 3.434501 2.449886 4.838760 5.691373 4.294671 0.963254 1.578603 0.000000 6.366907 7.162204 6.617467 3.112126 4.729713 4.499734 2.814336 3.525305 2.501535 2.927826 3.035894 1.465025 4.342011 4.997228 3.809800 4.470136 3.567052 3.212822 3.823477 4.735773 3.652538 2.811485 3.104967 3.535009 0.000000 7.006075 7.763949 7.235473 3.772033 5.589035 4.188548 1.895936 2.568777 2.983794 3.287633 2.292889 2.046444 5.113330 5.718737 3.337969 3.999739 3.297430 3.102031 3.992591 4.836190 3.665908 2.987697 3.042140 3.856927 0.976417 0.000000 6.974005 7.774958 7.269045 3.585430 4.948774 4.094911 3.005848 3.871893 3.052355 3.269028 3.068697 2.086715 4.726648 5.490339 3.326889 4.035373 3.226386 2.636387 3.867493 4.817092 3.562793 1.886365 2.290129 2.561845 0.976774 1.545600 0.000000 9.782599 10.551077 9.989828 6.431354 8.106221 3.894404 1.939479 2.596368 5.614945 5.630694 2.364483 4.714994 7.760395 8.444311 0.972515 1.567600 3.506183 3.202579 5.702294 6.447838 4.955388 2.988960 2.220235 3.781780 3.468623 2.792890 3.216798 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:-6.0099,-.9304,.3603;-6.7464,-.3729,.6323;-6.2248,-1.8285,.6332;-2.4325,.156,-.1013;-3.8554,-.1494,-1.7745;3.0648,2.3446,-.1307;2.4543,-.4221,1.789;2.5094,-.3416,2.7475;-1.5817,.3302,.436;-1.1978,1.2505,.2836;2.4858,.4808,1.4151;-.8253,-.3662,.2768;-3.7345,-.0752,-.8236;-4.5559,-.3909,-.3858;4.1314,-1.5578,-.1555;4.6658,-2.356,-.1092;2.3333,1.7269,-.0155;2.3853,1.0898,-.766;-.3217,2.5318,.0137;-.52,3.4192,.3277;.65,2.4069,.0267;2.3245,-.413,-1.7097;3.0749,-.9419,-1.3396;2.3821,-.4513,-2.6705;.345,-1.2319,.1111;.9754,-1.15,.8522;.8832,-1.0755,-.6889;3.755,-1.3912,.7256; 1.2156293 0.2908386 0.2697347 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= 3.91D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658730434332 -688.658730434 1 6.864487463056e+02 -2.749882823075e+03 8.081688345616e+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. PT1242.800S Tue Aug 1 12:37:32 2023 -19.29511 -19.27331 -19.26864 -19.26528 -19.26236 -19.26164 -19.25582 -19.25521 -19.24885 -1.20165 -1.16870 -1.15696 -1.15411 -1.15363 -1.14651 -1.14308 -1.13822 -1.13245 -0.71709 -0.70324 -0.69434 -0.68199 -0.68005 -0.67497 -0.67383 -0.67181 -0.66314 -0.65981 -0.57667 -0.56904 -0.55110 -0.54003 -0.53566 -0.52672 -0.51565 -0.50345 -0.49932 -0.47291 -0.46677 -0.46392 -0.45915 -0.45400 -0.45307 -0.45212 -0.44294 -0.12441 -0.09938 -0.08522 -0.07992 -0.07110 -0.05685 -0.05288 -0.03035 -0.01283 -0.00769 -0.00314 0.00053 0.00839 0.01124 0.01745 0.01926 0.02617 0.03435 0.04009 0.04791 0.05212 0.05929 0.06209 0.06972 0.07417 0.08318 0.08714 0.09498 0.09879 0.10285 0.10935 0.11228 0.11972 0.12842 0.12972 0.13272 0.13587 0.14236 0.14911 0.15546 0.16569 0.16753 0.17259 0.18842 0.19188 0.19960 0.21592 0.22156 0.22517 0.25078 0.25855 0.28628 0.31431 0.32639 0.34561 0.37124 0.38774 0.39093 0.39683 0.39913 0.40643 0.42038 0.43456 0.43517 0.44040 0.45267 0.45490 0.47447 0.47552 0.49506 0.50451 0.51099 0.52525 0.56096 0.77975 0.79366 0.79450 0.79636 0.81009 0.83164 0.83899 0.84926 0.85216 0.85868 0.87327 0.88081 0.88650 0.89914 0.90212 0.91124 0.91723 0.92617 0.93434 0.93506 0.94224 0.95445 0.95764 0.96869 0.97538 0.99760 1.03112 1.09899 1.10396 1.11620 1.13003 1.13245 1.14091 1.14462 1.16727 1.16959 1.18445 1.20053 1.20604 1.22630 1.23259 1.24788 1.26133 1.26441 1.29116 1.30382 1.31800 1.31860 1.33697 1.36035 1.36536 1.37524 1.38637 1.38971 1.41575 1.43458 1.45149 1.46320 1.47187 1.48408 1.48819 1.54201 1.55828 1.56219 1.59195 1.59511 1.62639 1.66417 1.67880 1.72351 1.75399 1.78184 1.83031 1.85423 1.88214 1.89660 1.89882 1.90265 1.91106 1.92468 1.95604 1.96654 2.07055 2.09843 2.10405 2.12902 2.16215 2.18252 2.18972 2.19735 2.22840 2.23843 2.26054 2.27479 2.32531 2.33901 2.35966 2.37365 2.40063 2.41319 2.42992 2.46203 2.50435 2.54108 2.55079 2.58636 2.59384 2.60393 2.64423 2.67463 2.69079 2.72008 2.93949 2.94276 2.94397 2.96178 2.96291 2.98751 2.99669 3.00615 3.00850 3.01097 3.02050 3.02935 3.03003 3.03346 3.05566 3.11523 3.13271 3.15116 3.16593 3.17510 3.18460 3.18527 3.19072 3.21726 3.24269 3.25631 3.54044 3.55886 3.56583 3.57395 3.57919 3.58485 3.59878 3.60104 3.61368 3.71935 3.73114 3.75037 3.75951 3.77141 3.77828 3.78440 3.78833 3.80464 3.82046 4.80579 4.81931 4.82601 4.83593 4.85084 4.88237 4.89243 4.92515 4.93418 5.19942 5.20587 5.23038 5.23706 5.28012 5.30493 5.33024 5.33637 5.49264 5.50737 5.51033 5.53002 5.53901 5.54543 5.55279 5.55909 5.65760 5.73771 49.71647 49.73847 49.74201 49.76256 49.76867 49.77912 49.78713 49.80030 49.83052 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 -0.622864 0.308004 0.309529 0.555658 0.302675 0.311858 -0.668737 0.330042 -0.690103 0.464219 0.329829 0.503981 -0.748237 0.485164 -0.637719 0.324282 -0.646589 0.356114 -0.684444 0.320570 0.387731 -0.719721 0.386059 0.337763 -0.630458 0.345094 0.346507 0.343792 1.00000 -1.5272 0.8545 0.1885 1.7601 30.2184 -36.9380 -40.2397 5.0576 -0.8897 1.4083 45.8715 -21.2849 -24.5866 5.0576 -0.8897 1.4083 -312.7696 36.3143 -8.0335 20.5594 -88.7971 36.3348 24.6523 -9.9410 12.6880 5.8665 -383.6518 -403.2049 -184.1432 247.3219 -293.5715 7.6875 20.6736 44.2180 7.7470 -334.9852 -469.9275 -167.6245 -62.8061 -32.8297 -8.1502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF172 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6587304 RMSD=2.242e-09 Dipole=-0.4505651,-0.484585,0.2042426 Quadrupole=-15.2920142,30.9759652,-15.6839511,6.4749046,-2.7120909,-10.9799088 PG=C01 [X(H19O9)] 0 -0.3629116562 -5.8732099634 1.6036401402 0 -1.0459664489 -6.3986710465 2.033347466 0 0.4843472373 -6.2207958493 1.9011561737 0 -0.6935702191 -2.3128967176 0.4177663218 0 -0.8000198707 -4.0756005113 -0.9235853752 0 -1.6662582138 3.4093865389 -0.7315863612 0 1.0213621907 2.6053804741 1.2287687925 0 1.0135486468 2.8689015994 2.1554562401 0 -0.6503093679 -1.3542231116 0.7668485698 0 -1.4760556966 -0.8161843288 0.5520320549 0 0.1243243743 2.7585305184 0.8712372362 0 0.1793241748 -0.8175317926 0.4409865419 0 -0.7881998226 -3.7520850473 -0.018305659 0 -0.6272468614 -4.5172193786 0.5772614366 0 2.3643846948 3.5641917433 -1.0428278051 0 3.2590057545 3.9080285253 -1.1227769349 0 -1.21152531 2.5985511995 -0.4751023542 0 -0.6253001743 2.3567018785 -1.2299012446 0 -2.5569228518 0.2474136507 0.1245440586 0 -3.4451554653 0.3165490012 0.4874509268 0 -2.2286231911 1.149946745 -0.069040811 0 0.7695550031 1.7779188956 -2.1637960322 0 1.4670542415 2.4524132079 -1.968232451 0 0.7598638753 1.630690632 -3.1156827857 0 1.261237603 0.0756389254 0.0190779749 0 1.3604732186 0.8448411143 0.6122646751 0 1.173372238 0.4624148442 -0.8735421868 0 2.1765295291 3.4192113326 -0.099706834 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:-.3629,-5.8732,1.6036;-1.046,-6.3987,2.0333;.4843,-6.2208,1.9012;-.6936,-2.3129,.4178;-.8,-4.0756,-.9236;-1.6663,3.4094,-.7316;1.0214,2.6054,1.2288;1.0135,2.8689,2.1555;-.6503,-1.3542,.7668;-1.4761,-.8162,.552;.1243,2.7585,.8712;.1793,-.8175,.441;-.7882,-3.7521,-.0183;-.6272,-4.5172,.5773;2.3644,3.5642,-1.0428;3.259,3.908,-1.1228;-1.2115,2.5986,-.4751;-.6253,2.3567,-1.2299;-2.5569,.2474,.1245;-3.4452,.3165,.4875;-2.2286,1.1499,-.069;.7696,1.7779,-2.1638;1.4671,2.4524,-1.9682;.7599,1.6307,-3.1157;1.2612,.0756,.0191;1.3605,.8448,.6123;1.1734,.4624,-.8735;2.1765,3.4192,-.0997; 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/ CONF172 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 45 566.6292199916 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) -0.0227082186 0.000000 0.962975 0.000000 0.962902 1.546277 0.000000 3.767156 4.407702 4.342765 0.000000 3.131985 3.768368 3.772350 2.217584 0.000000 9.660155 10.209193 10.212583 5.917065 7.537391 0.000000 8.599025 9.273302 8.868026 5.271448 7.251591 3.422385 0.000000 8.866998 9.494441 9.108640 5.725806 7.809970 3.975991 0.963459 0.000000 4.604787 5.216035 5.124220 1.021168 3.207160 5.096022 4.322767 4.746729 0.000000 5.283794 5.791669 5.905349 1.694243 3.641190 4.420328 4.289776 4.727468 1.008707 0.000000 8.676448 9.304538 9.045366 5.156933 7.126089 2.489748 0.977732 1.565925 4.186370 3.929592 0.000000 5.215905 5.931784 5.605390 1.731647 3.665540 4.758985 3.611919 4.150317 1.040440 1.659101 3.602272 0.000000 2.703840 3.358592 3.376128 1.506777 0.961423 7.250271 6.726595 7.197847 2.526900 3.068867 6.634162 3.123885 0.000000 1.721057 2.415652 2.427038 2.211080 1.573982 8.100846 7.339878 7.729016 3.168757 3.797206 7.320370 3.789039 0.982872 0.000000 10.173814 10.970505 10.389782 6.784143 8.270073 4.045605 2.807700 3.540792 6.046000 6.039889 3.054604 5.116219 8.032206 8.768338 0.000000 10.780736 11.606979 10.928677 7.529677 8.958443 4.965873 3.497672 4.107149 6.822369 6.895214 3.888916 5.853265 8.733674 9.432809 0.961750 0.000000 8.764249 9.341827 9.289966 5.018746 6.701849 0.964375 2.808738 3.455992 4.181128 3.575668 1.903344 3.800435 6.381101 7.216858 3.747253 4.703176 0.000000 8.707999 9.353198 9.198277 4.952234 6.441962 1.562068 2.969578 3.795895 4.214095 3.737148 2.266757 3.676282 6.229910 7.107505 3.229744 4.184008 0.985836 0.000000 6.668091 7.077921 7.365012 3.180134 4.782649 3.394748 4.425318 4.872891 2.571570 1.575519 3.748646 2.953183 4.375474 5.160458 6.048392 6.984335 2.774440 3.164615 0.000000 7.004229 7.296580 7.757347 3.806581 5.317776 3.770434 5.073271 5.401554 3.268135 2.272578 4.341860 3.798046 4.885590 5.595891 6.829326 7.774145 3.335138 3.881122 0.961997 0.000000 7.456774 7.924667 8.097514 3.818986 5.484296 2.420803 3.790119 4.291255 3.075817 2.194940 3.001338 3.151081 5.109531 5.924431 5.279447 6.231488 1.815993 2.318297 0.979705 1.576130 0.000000 8.603245 9.368498 8.976894 5.053709 6.185901 3.262836 3.501085 4.461582 4.518297 4.375827 3.254128 3.724195 6.132754 7.006655 2.644016 3.437798 2.729433 1.775604 4.317916 5.189267 3.710987 0.000000 9.242459 10.033425 9.547902 5.750606 6.988982 3.501819 3.231541 4.169405 5.143382 5.069256 3.155823 4.260883 6.883617 7.709826 1.702242 2.458597 3.070111 2.220865 5.043226 5.892546 4.354467 0.989794 0.000000 8.935388 9.707944 9.321503 5.490866 6.308747 3.838456 4.460119 5.420556 5.096307 4.943548 4.191833 4.356686 6.400353 7.304705 3.257244 3.924749 3.434501 2.449886 4.838760 5.691373 4.294671 0.963254 1.578603 0.000000 6.366907 7.162204 6.617467 3.112126 4.729713 4.499734 2.814336 3.525305 2.501535 2.927826 3.035894 1.465025 4.342011 4.997228 3.809800 4.470136 3.567052 3.212822 3.823477 4.735773 3.652538 2.811485 3.104967 3.535009 0.000000 7.006075 7.763949 7.235473 3.772033 5.589035 4.188548 1.895936 2.568777 2.983794 3.287633 2.292889 2.046444 5.113330 5.718737 3.337969 3.999739 3.297430 3.102031 3.992591 4.836190 3.665908 2.987697 3.042140 3.856927 0.976417 0.000000 6.974005 7.774958 7.269045 3.585430 4.948774 4.094911 3.005848 3.871893 3.052355 3.269028 3.068697 2.086715 4.726648 5.490339 3.326889 4.035373 3.226386 2.636387 3.867493 4.817092 3.562793 1.886365 2.290129 2.561845 0.976774 1.545600 0.000000 9.782599 10.551077 9.989828 6.431354 8.106221 3.894404 1.939479 2.596368 5.614945 5.630694 2.364483 4.714994 7.760395 8.444311 0.972515 1.567600 3.506183 3.202579 5.702294 6.447838 4.955388 2.988960 2.220235 3.781780 3.468623 2.792890 3.216798 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:-6.0099,-.9304,.3603;-6.7464,-.3729,.6323;-6.2248,-1.8285,.6332;-2.4325,.156,-.1013;-3.8554,-.1494,-1.7745;3.0648,2.3446,-.1307;2.4543,-.4221,1.789;2.5094,-.3416,2.7475;-1.5817,.3302,.436;-1.1978,1.2505,.2836;2.4858,.4808,1.4151;-.8253,-.3662,.2768;-3.7345,-.0752,-.8236;-4.5559,-.3909,-.3858;4.1314,-1.5578,-.1555;4.6658,-2.356,-.1092;2.3333,1.7269,-.0155;2.3853,1.0898,-.766;-.3217,2.5318,.0137;-.52,3.4192,.3277;.65,2.4069,.0267;2.3245,-.413,-1.7097;3.0749,-.9419,-1.3396;2.3821,-.4513,-2.6705;.345,-1.2319,.1111;.9754,-1.15,.8522;.8832,-1.0755,-.6889;3.755,-1.3912,.7256; 1.2156293 0.2908386 0.2697347 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= 2.34D-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= 550 550 550 550 550 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.666686649926 -688.685209222974 -0.018522573047 -688.685289381775 -0.000080158801 -688.685328949583 -0.000039567808 -688.685340145059 -0.000011195476 -688.685340272241 -0.000000127182 -688.685340315818 -0.000000043577 -688.685340316962 -0.000000001144 -688.685340317031 -0.000000000069 -688.685340317 9 6.863797324048e+02 -2.749891052157e+03 8.082194676623e+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. PT997.300S Tue Aug 1 12:39:37 2023 -19.29584 -19.27219 -19.26770 -19.26453 -19.26254 -19.26146 -19.25672 -19.25601 -19.24845 -1.20158 -1.16702 -1.15564 -1.15341 -1.15208 -1.14537 -1.14238 -1.13782 -1.13100 -0.71682 -0.70293 -0.69262 -0.68070 -0.67837 -0.67380 -0.67350 -0.67056 -0.66249 -0.65838 -0.57710 -0.56871 -0.55125 -0.53961 -0.53579 -0.52711 -0.51613 -0.50381 -0.50047 -0.47242 -0.46673 -0.46369 -0.46019 -0.45547 -0.45410 -0.45354 -0.44338 -0.12521 -0.10069 -0.08634 -0.08109 -0.07199 -0.05790 -0.05379 -0.03172 -0.01381 -0.00937 -0.00445 -0.00015 0.00758 0.01027 0.01739 0.01844 0.02557 0.03324 0.03821 0.04671 0.05020 0.05687 0.05941 0.06691 0.07196 0.08012 0.08515 0.09113 0.09530 0.10035 0.10560 0.10964 0.11668 0.12488 0.12757 0.12921 0.13311 0.14104 0.14549 0.14907 0.16024 0.16262 0.16800 0.18208 0.18729 0.19600 0.20791 0.21378 0.21749 0.24318 0.24810 0.27533 0.29786 0.30986 0.33054 0.35242 0.36012 0.36642 0.36739 0.37543 0.38120 0.38421 0.39141 0.39795 0.39860 0.41276 0.42066 0.43365 0.44011 0.44285 0.45553 0.46561 0.47573 0.47927 0.49334 0.49481 0.50273 0.50748 0.51292 0.52659 0.54753 0.55710 0.57328 0.58545 0.59591 0.60984 0.61443 0.62408 0.63206 0.64111 0.64569 0.64728 0.66049 0.66518 0.67300 0.68271 0.69228 0.70139 0.70787 0.71499 0.73050 0.74338 0.75339 0.75373 0.75676 0.76817 0.77331 0.78470 0.79170 0.79624 0.79901 0.80259 0.82767 0.83887 0.84486 0.85298 0.86069 0.86551 0.87210 0.87894 0.88378 0.89851 0.90610 0.90827 0.91491 0.92278 0.92458 0.93896 0.94908 0.96035 0.96824 0.98031 0.98701 0.99044 0.99666 1.00720 1.01716 1.02664 1.03208 1.03910 1.04398 1.05700 1.07297 1.07547 1.08987 1.09796 1.10216 1.11192 1.11370 1.12602 1.13306 1.14033 1.15401 1.15636 1.17463 1.17784 1.18870 1.19689 1.21165 1.22210 1.22685 1.23949 1.24561 1.25712 1.26934 1.27849 1.29058 1.30778 1.34187 1.35461 1.36062 1.36524 1.36825 1.37912 1.39440 1.40776 1.41190 1.41827 1.42635 1.43362 1.45497 1.47587 1.48827 1.49539 1.51619 1.52493 1.53847 1.55767 1.57485 1.58976 1.60368 1.62659 1.63946 1.65866 1.71990 1.72417 1.76263 1.76409 1.81893 1.82806 1.86687 1.89958 1.92451 1.99919 2.01670 2.03924 2.06637 2.09357 2.10432 2.13058 2.15615 2.21145 2.54721 2.56059 2.56870 2.59762 2.60447 2.62044 2.63437 2.64947 2.65650 2.65762 2.67383 2.71386 2.74359 2.77166 2.78442 2.81779 2.86204 2.86633 2.90478 2.92083 2.94699 2.98258 2.98789 3.00438 3.02957 3.03404 3.05570 3.07189 3.09660 3.11880 3.12410 3.14191 3.15106 3.15986 3.16339 3.16837 3.17962 3.18147 3.19096 3.21398 3.22021 3.22526 3.22829 3.24559 3.26530 3.27966 3.28304 3.29036 3.29613 3.30272 3.33161 3.33866 3.34129 3.34710 3.35846 3.36377 3.37318 3.38902 3.40469 3.42012 3.43445 3.45715 3.48274 3.52100 3.56417 3.64510 3.67845 3.67971 3.70865 3.72520 3.75154 3.77046 3.82612 3.84106 3.84298 3.84913 3.87903 3.88714 3.88979 3.89469 3.90940 3.92602 3.94400 3.96111 3.97675 3.99013 4.00215 4.01238 4.03051 4.04637 4.07665 4.09325 4.12652 4.16652 4.20267 4.22447 4.23285 4.26573 4.27611 4.28847 4.29775 4.32293 4.45569 4.49016 4.49602 4.50650 4.51624 4.51770 4.53395 4.57394 4.61314 4.66041 4.67078 4.67393 4.69348 4.70923 4.71412 4.73590 4.77200 4.78758 4.83721 4.85642 4.89940 4.93207 4.93537 4.95305 4.98667 5.00508 5.01403 5.02522 5.04754 5.05195 5.06127 5.07925 5.08268 5.09004 5.10449 5.10563 5.10684 5.11108 5.11735 5.13145 5.13958 5.14971 5.16581 5.16826 5.17633 5.20011 5.20227 5.21661 5.22673 5.24825 5.25589 5.28786 5.30250 5.31129 5.32063 5.32934 5.34070 5.34154 5.35388 5.36546 5.37132 5.37646 5.39626 5.42251 5.43273 5.44036 5.44477 5.45005 5.45426 5.45643 5.47259 5.47570 5.48096 5.49281 5.53612 5.56788 5.59200 5.59724 5.60085 5.62795 5.64013 5.65009 5.65385 5.66383 5.68142 5.69123 5.70884 5.71165 5.73254 5.77676 6.56758 6.62698 6.79660 6.81431 6.83138 6.84002 6.86258 6.87559 6.87879 6.88414 6.89133 6.89879 6.90561 6.90620 6.93383 6.95809 6.96354 6.98327 7.01351 14.19872 14.21251 14.21870 14.22155 14.22414 14.22558 14.22816 14.23316 14.24361 14.25314 14.26139 14.27222 14.27989 14.28369 14.29431 14.29720 14.31507 14.31969 14.33585 14.33995 14.35824 14.36389 14.36474 14.37328 14.37783 14.39090 14.43199 14.54262 14.54755 14.54860 14.55726 14.56231 14.57143 14.57284 14.57325 14.69744 14.76303 14.91348 14.91587 14.92827 14.93327 14.94470 14.95265 14.95897 14.96549 49.83815 49.85195 49.86873 49.87949 49.89192 49.91115 49.91641 49.92387 49.94899 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 -0.497404 0.250827 0.251859 0.563855 0.229323 0.272498 -0.609311 0.287667 -0.788795 0.509264 0.341822 0.604226 -0.651992 0.445825 -0.585143 0.258896 -0.645464 0.381864 -0.643481 0.255285 0.403151 -0.661062 0.406592 0.284845 -0.656052 0.327580 0.330099 0.333226 1.00000 -1.6037 0.8257 0.1645 1.8112 29.1427 -36.9557 -40.2676 4.7490 -0.9372 1.3035 45.1696 -20.9289 -24.2407 4.7490 -0.9372 1.3035 -303.7910 35.6425 -7.9663 19.6752 -86.0714 34.3528 24.1569 -9.8510 12.3734 5.8535 -443.7272 -405.4628 -185.1668 234.0934 -286.8163 7.9541 20.1535 44.1347 6.9873 -340.0995 -472.9964 -167.2691 -59.3419 -32.0201 -8.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF172 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6853403 RMSD=6.404e-09 Dipole=-0.4464482,-0.5176907,0.2011544 Quadrupole=-14.9593904,30.4070038,-15.4476135,6.5294326,-2.6579432,-10.8649409 PG=C01 [X(H19O9)] 0 -0.3629116562 -5.8732099634 1.6036401402 0 -1.0459664489 -6.3986710465 2.033347466 0 0.4843472373 -6.2207958493 1.9011561737 0 -0.6935702191 -2.3128967176 0.4177663218 0 -0.8000198707 -4.0756005113 -0.9235853752 0 -1.6662582138 3.4093865389 -0.7315863612 0 1.0213621907 2.6053804741 1.2287687925 0 1.0135486468 2.8689015994 2.1554562401 0 -0.6503093679 -1.3542231116 0.7668485698 0 -1.4760556966 -0.8161843288 0.5520320549 0 0.1243243743 2.7585305184 0.8712372362 0 0.1793241748 -0.8175317926 0.4409865419 0 -0.7881998226 -3.7520850473 -0.018305659 0 -0.6272468614 -4.5172193786 0.5772614366 0 2.3643846948 3.5641917433 -1.0428278051 0 3.2590057545 3.9080285253 -1.1227769349 0 -1.21152531 2.5985511995 -0.4751023542 0 -0.6253001743 2.3567018785 -1.2299012446 0 -2.5569228518 0.2474136507 0.1245440586 0 -3.4451554653 0.3165490012 0.4874509268 0 -2.2286231911 1.149946745 -0.069040811 0 0.7695550031 1.7779188956 -2.1637960322 0 1.4670542415 2.4524132079 -1.968232451 0 0.7598638753 1.630690632 -3.1156827857 0 1.261237603 0.0756389254 0.0190779749 0 1.3604732186 0.8448411143 0.6122646751 0 1.173372238 0.4624148442 -0.8735421868 0 2.1765295291 3.4192113326 -0.099706834