Gaussian 16 GINC-BELVIS18 LAMSABHI Optimization basicity/ CONF7 gas EM64L-G16RevC.01 2-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 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:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5280104/Gau-10094.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5280104/" 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/ CONF7 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 R31 1 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 14 15 15 16 17 19 19 22 22 25 25 2 3 21 28 7 9 15 13 22 17 8 11 18 25 10 12 19 13 14 27 17 16 28 25 18 20 21 23 24 26 27 0.9643 0.9834 1.8253 1.9244 1.7957 1.0553 1.4492 0.985 1.7259 0.9683 0.9815 0.9641 1.9624 1.8282 0.9993 1.0267 1.6784 1.5411 0.9943 1.8159 1.6861 0.9761 0.9756 1.9162 0.9718 0.9643 0.9821 0.9632 0.9632 0.9642 0.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 21 1 3 3 3 8 8 11 7 4 4 10 9 5 5 5 12 12 14 13 4 4 16 15 6 6 14 7 10 10 20 1 5 5 23 8 8 8 16 16 26 13 1 1 1 1 1 1 1 3 7 7 7 7 7 7 8 9 9 9 10 13 13 13 13 13 13 14 15 15 15 16 17 17 17 18 19 19 19 21 22 22 22 25 25 25 25 25 25 27 28 3 21 28 21 28 28 7 8 11 18 11 18 18 25 10 12 12 19 12 14 27 14 27 27 17 16 28 28 25 14 18 18 17 20 21 21 19 23 24 24 16 26 27 26 27 27 25 15 107.3315 121.4867 119.6251 109.6135 100.3792 96.2245 160.2808 110.2882 122.6412 94.5969 107.3479 100.3727 119.2012 159.9562 105.5303 105.7917 107.8566 162.2847 119.4264 109.3572 122.2213 101.0501 100.1879 101.3406 160.0517 107.8471 108.4816 105.9985 152.3297 113.2131 105.7028 111.1264 155.1533 122.3308 107.825 107.9383 157.378 126.2658 126.5775 106.5737 93.958 122.143 107.5844 120.7916 102.8434 107.3712 157.1714 153.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 9 13 9 9 13 9 4 5 12 4 5 12 15 22 13 15 22 13 18 26 3 18 26 3 -1 -1 -1 -2 -2 -2 170.5124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2625 166.2728 179.9613 181.5585 182.4692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 21 28 2 3 28 2 3 21 1 1 1 4 4 4 10 10 10 10 10 12 12 12 12 14 14 27 27 3 11 18 3 8 11 7 7 7 4 12 9 9 5 12 27 5 12 14 13 13 4 28 4 16 15 15 15 6 14 10 20 8 16 26 1 1 1 1 1 1 1 1 1 3 3 3 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 9 9 10 10 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 17 17 19 19 25 25 25 3 3 3 21 21 21 28 28 28 7 7 7 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 8 8 8 18 18 18 25 25 25 10 10 19 19 14 14 14 27 27 27 17 17 16 16 28 28 25 25 25 18 18 21 21 27 27 27 7 7 7 19 19 19 15 15 15 8 11 18 5 14 27 5 14 27 16 28 16 28 23 24 23 24 23 24 25 25 25 17 17 17 16 26 27 19 19 20 21 17 17 17 25 25 25 6 18 25 25 1 1 8 26 27 7 7 1 1 13 13 13 -168.6249 57.5826 -42.9203 177.2497 -56.6565 46.7148 -178.9595 64.1329 -47.1675 44.5462 172.4481 -58.2982 -137.0887 102.0871 -0.3544 113.9172 -6.9069 -109.3484 115.0248 2.6882 3.1697 -109.1669 -153.7845 16.7949 -37.7553 132.8241 80.6145 -108.806 -49.4481 174.6674 49.4416 70.8692 -40.7453 -157.4609 52.0084 -177.4871 -52.8047 -37.4942 75.2286 159.5972 33.6955 -168.3262 -41.5145 61.3693 179.6493 44.9562 -58.6152 58.2203 -60.558 -33.2532 82.7715 39.8872 -75.7071 -69.0111 159.5323 40.038 -87.6151 35.5851 -38.4879 -172.4811 50.81 -47.6153 -176.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 623.3681674699 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 1 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00230 0.00230 0.00294 0.00588 0.00651 0.00717 0.00754 0.00778 0.00805 0.00881 0.00929 0.01181 0.01615 0.01853 0.02299 0.03371 0.03615 0.03875 0.04158 0.04718 0.04922 0.05168 0.05379 0.05606 0.06028 0.06116 0.06281 0.06453 0.06564 0.06748 0.07041 0.07099 0.07142 0.07377 0.07703 0.07843 0.08231 0.08358 0.08722 0.09091 0.10091 0.10433 0.10874 0.11341 0.12305 0.12591 0.12931 0.13599 0.14976 0.15524 0.16000 0.16000 0.16140 0.16741 0.17180 0.18423 0.19967 0.20866 0.36218 0.41622 0.43990 0.46463 0.47250 0.47463 0.48308 0.49193 0.50427 0.50587 0.50805 0.51552 0.53726 0.54552 0.54560 0.54580 0.54601 0.54787 0.54787 Linear search 1 2 0.00019828 0.00000004 0.00000002 0.00000000 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.82232 1.85828 3.44933 3.63651 3.39338 1.99417 2.73860 1.86136 3.26147 1.82982 1.85482 1.82188 3.70843 3.45482 1.88840 1.94015 3.17169 2.91229 1.87893 3.43151 3.18626 1.84454 1.84367 3.62112 1.83648 1.82225 1.85587 1.82021 1.82022 1.82207 1.85951 1.87329 2.12034 2.08785 1.91312 1.75195 1.67943 2.79743 1.92489 2.14049 1.65103 1.87357 1.75183 2.08045 2.79176 1.84185 1.84641 1.88245 2.83240 2.08438 1.90864 2.13316 1.76366 1.74861 1.76873 2.79343 1.88229 1.89336 1.85002 2.65865 1.97594 1.84486 1.93952 2.70794 2.13508 1.88190 1.88388 2.74676 2.20375 2.20919 1.86006 1.63988 2.13180 1.87770 2.10821 1.79496 1.87398 2.74316 2.67222 2.97600 3.12872 2.90201 3.14092 3.16879 3.18469 -2.94306 1.00501 -0.74910 3.09359 -0.98884 0.81533 -3.12343 1.11933 -0.82323 0.77748 3.00979 -1.01750 -2.39265 1.78176 -0.00619 1.98823 -0.12055 -1.90849 2.00756 0.04692 0.05532 -1.90532 -2.68405 0.29313 -0.65895 2.31822 1.40699 -1.89902 -0.86303 3.04852 0.86292 1.23690 -0.71114 -2.74821 0.90772 -3.09773 -0.92162 -0.65440 1.31299 2.78550 0.58810 -2.93785 -0.72456 1.07110 3.13547 0.78463 -1.02303 1.01614 -1.05694 -0.58038 1.44463 0.69616 -1.32134 -1.20447 2.78436 0.69879 -1.52917 0.62108 -0.67174 -3.01036 0.88680 -0.83104 -3.07245 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 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-0.00007 -0.00008 -0.00007 -0.00008 0.00008 0.00006 0.00005 0.00005 0.00007 0.00004 -0.00001 0.00002 -0.00001 0.00008 0.00003 0.00005 0.00001 -0.00027 0.00003 -0.00014 0.00016 -0.00016 0.00015 -0.00003 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00012 0.00013 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00010 0.00000 -0.00001 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00011 -0.00008 0.00003 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 -0.00045 0.00004 0.00008 0.00004 0.00010 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 0.00008 0.00006 0.00005 0.00005 0.00007 0.00004 -0.00001 0.00002 -0.00001 0.00008 0.00003 0.00005 0.00001 -0.00027 0.00003 -0.00014 0.00016 -0.00016 0.00015 -0.00003 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00012 0.00013 -0.00001 0.00001 -0.00002 1.82234 1.85829 3.44933 3.63647 3.39348 1.99417 2.73859 1.86138 3.26141 1.82984 1.85484 1.82190 3.70843 3.45485 1.88841 1.94016 3.17171 2.91227 1.87896 3.43162 3.18619 1.84457 1.84367 3.62114 1.83650 1.82227 1.85590 1.82024 1.82024 1.82208 1.85952 1.87328 2.12035 2.08785 1.91312 1.75194 1.67943 2.79742 1.92488 2.14048 1.65105 1.87358 1.75186 2.08044 2.79176 1.84189 1.84642 1.88247 2.83240 2.08437 1.90865 2.13318 1.76359 1.74863 1.76876 2.79342 1.88229 1.89338 1.85006 2.65864 1.97590 1.84487 1.93953 2.70793 2.13509 1.88188 1.88387 2.74680 2.20376 2.20920 1.86006 1.63986 2.13179 1.87767 2.10822 1.79495 1.87402 2.74315 2.67222 2.97598 3.12827 2.90205 3.14100 3.16883 3.18479 -2.94308 1.00497 -0.74913 3.09353 -0.98890 0.81526 -3.12352 1.11926 -0.82330 0.77756 3.00985 -1.01745 -2.39260 1.78183 -0.00614 1.98822 -0.12053 -1.90850 2.00764 0.04695 0.05538 -1.90531 -2.68432 0.29316 -0.65909 2.31838 1.40683 -1.89888 -0.86306 3.04852 0.86293 1.23692 -0.71112 -2.74820 0.90770 -3.09776 -0.92162 -0.65444 1.31298 2.78544 0.58807 -2.93783 -0.72460 1.07108 3.13544 0.78458 -1.02303 1.01615 -1.05691 -0.58037 1.44468 0.69621 -1.32133 -1.20446 2.78439 0.69876 -1.52915 0.62106 -0.67162 -3.01023 0.88679 -0.83103 -3.07247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000933 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.067048e-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 R31 1 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 14 15 15 16 17 19 19 22 22 25 25 2 3 21 28 7 9 15 13 22 17 8 11 18 25 10 12 19 13 14 27 17 16 28 25 18 20 21 23 24 26 27 0.9643 0.9834 1.8253 1.9244 1.7957 1.0553 1.4492 0.985 1.7259 0.9683 0.9815 0.9641 1.9624 1.8282 0.9993 1.0267 1.6784 1.5411 0.9943 1.8159 1.6861 0.9761 0.9756 1.9162 0.9718 0.9643 0.9821 0.9632 0.9632 0.9642 0.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 21 1 3 3 3 8 8 11 7 4 4 10 9 5 5 5 12 12 14 13 4 4 16 15 6 6 14 7 10 10 20 1 5 5 23 8 8 8 16 16 26 13 1 1 1 1 1 1 1 3 7 7 7 7 7 7 8 9 9 9 10 13 13 13 13 13 13 14 15 15 15 16 17 17 17 18 19 19 19 21 22 22 22 25 25 25 25 25 25 27 28 3 21 28 21 28 28 7 8 11 18 11 18 18 25 10 12 12 19 12 14 27 14 27 27 17 16 28 28 25 14 18 18 17 20 21 21 19 23 24 24 16 26 27 26 27 27 25 15 107.3315 121.4867 119.6251 109.6135 100.3792 96.2245 160.2808 110.2882 122.6412 94.5969 107.3479 100.3727 119.2012 159.9562 105.5303 105.7917 107.8566 162.2847 119.4264 109.3572 122.2213 101.0501 100.1879 101.3406 160.0517 107.8471 108.4816 105.9985 152.3297 113.2131 105.7028 111.1264 155.1533 122.3308 107.825 107.9383 157.378 126.2658 126.5775 106.5737 93.958 122.143 107.5844 120.7916 102.8434 107.3712 157.1714 153.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 9 13 9 9 13 4 5 12 4 5 15 22 13 15 22 18 26 3 18 26 -1 -1 -1 -2 -2 170.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2625 166.2728 179.9613 181.5585 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 21 28 2 3 28 2 3 21 1 1 1 4 4 4 10 10 10 10 10 12 12 12 12 14 14 27 27 3 11 18 3 8 11 7 7 7 4 12 9 9 5 12 27 5 12 14 13 13 4 28 4 16 15 15 15 6 14 10 20 8 16 1 1 1 1 1 1 1 1 1 3 3 3 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 9 9 10 10 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 17 17 19 19 25 25 3 3 3 21 21 21 28 28 28 7 7 7 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 8 8 8 18 18 18 25 25 25 10 10 19 19 14 14 14 27 27 27 17 17 16 16 28 28 25 25 25 18 18 21 21 27 27 7 7 7 19 19 19 15 15 15 8 11 18 5 14 27 5 14 27 16 28 16 28 23 24 23 24 23 24 25 25 25 17 17 17 16 26 27 19 19 20 21 17 17 17 25 25 25 6 18 25 25 1 1 8 26 27 7 7 1 1 13 13 -168.6249 57.5826 -42.9203 177.2497 -56.6565 46.7148 -178.9595 64.1329 -47.1675 44.5462 172.4481 -58.2982 -137.0887 102.0871 -0.3544 113.9172 -6.9069 -109.3484 115.0248 2.6882 3.1697 -109.1669 -153.7845 16.7949 -37.7553 132.8241 80.6145 -108.806 -49.4481 174.6674 49.4416 70.8692 -40.7453 -157.4609 52.0084 -177.4871 -52.8047 -37.4942 75.2286 159.5972 33.6955 -168.3262 -41.5145 61.3693 179.6493 44.9562 -58.6152 58.2203 -60.558 -33.2532 82.7715 39.8872 -75.7071 -69.0111 159.5323 40.038 -87.6151 35.5851 -38.4879 -172.4811 50.81 -47.6153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269884224 0.000000 0.964332 0.000000 0.983358 1.569050 0.000000 3.277400 4.112080 3.587093 0.000000 5.811054 6.773193 5.533051 3.712256 0.000000 3.528440 4.332201 3.298556 3.749992 3.766831 0.000000 2.741541 3.328028 1.795698 4.188819 4.858322 3.251622 0.000000 3.145859 3.821073 2.325986 3.840192 4.347489 3.603316 0.981527 0.000000 3.826458 4.702001 4.110323 1.055267 3.217264 3.355246 4.594820 4.319209 0.000000 3.377397 4.224339 3.735006 1.636119 3.685213 2.727815 4.413417 4.355508 0.999300 0.000000 3.436554 3.836330 2.453893 5.132662 5.578800 3.980982 0.964100 1.567546 5.554471 5.368315 0.000000 4.206864 5.147453 4.257115 1.660528 2.199282 3.083323 4.323992 3.953062 1.026683 1.637643 5.247269 0.000000 4.834065 5.794991 4.562947 2.916030 0.984989 3.098931 3.992621 3.505120 2.549586 2.967898 4.777816 1.541120 0.000000 4.518566 5.464610 4.163896 3.272970 1.614945 2.251124 3.512233 3.238365 2.868810 2.954100 4.266124 1.987724 0.994288 0.000000 2.829109 3.512511 3.096539 1.449204 4.614698 4.467719 3.794968 3.374837 2.496104 2.885664 4.638887 2.897984 3.745952 4.063355 0.000000 3.162547 3.878453 3.126418 1.979901 4.275767 4.515373 3.359312 2.738221 2.915344 3.389213 4.137697 2.983924 3.423568 3.781460 0.976091 0.000000 3.882934 4.721900 3.438140 3.936245 3.268745 0.968300 2.873444 3.102901 3.615901 3.224772 3.535065 3.095000 2.642593 1.686098 4.547285 4.386590 0.000000 3.397208 4.175306 2.764136 4.055391 3.815136 1.546419 1.962414 2.346930 3.984249 3.623138 2.574229 3.539096 3.075932 2.229024 4.350856 4.099196 0.971823 0.000000 2.757828 3.450801 3.160921 2.961201 4.763666 2.105310 4.115780 4.433984 2.647817 1.678386 4.973067 3.073496 3.991864 3.562039 3.741856 4.239312 2.950476 3.221532 0.000000 3.375915 3.889315 3.888307 3.722071 5.534937 2.762223 4.964230 5.354293 3.334395 2.340506 5.773968 3.851025 4.834797 4.392451 4.527442 5.114267 3.693438 4.017235 0.964295 0.000000 1.825306 2.469896 2.346008 2.980707 5.215603 2.477703 3.606562 4.004173 3.013943 2.188747 4.429069 3.480802 4.339162 3.922018 3.369405 3.874805 3.203069 3.174249 0.982087 1.574074 0.000000 7.530022 8.493114 7.246878 5.252223 1.725898 5.205647 6.465757 5.933087 4.658420 5.159002 7.104206 3.712272 2.710695 3.194230 6.207552 5.856168 4.694546 5.323685 6.270460 6.940814 6.829613 0.000000 8.144978 9.100890 7.779654 6.093690 2.423478 5.607483 6.835265 6.337451 5.507289 5.931225 7.381271 4.533820 3.375472 3.674983 6.999443 6.587285 5.011201 5.628955 6.899660 7.559503 7.458405 0.963216 0.000000 8.120109 9.083208 7.924222 5.571564 2.426481 5.876667 7.273050 6.721736 4.923284 5.487779 7.955928 4.079757 3.370862 3.949080 6.605231 6.332402 5.467165 6.138240 6.723320 7.331318 7.337043 0.963218 1.544304 0.000000 4.089208 4.871392 3.590344 3.218588 3.467834 4.334155 2.770787 1.828212 3.749488 4.202386 3.362553 3.255663 2.749445 3.037288 2.817375 1.916213 3.804823 3.444226 4.941256 5.902379 4.706810 4.943556 5.476070 5.612674 0.000000 4.948218 5.670018 4.418550 4.008052 3.899664 5.228959 3.460841 2.479462 4.553286 5.094952 3.867385 4.016447 3.363446 3.751401 3.509384 2.548174 4.623903 4.251829 5.901590 6.862029 5.663240 5.155136 5.623366 5.804172 0.964197 0.000000 4.408305 5.285539 3.967487 3.013024 2.484946 3.910724 3.146304 2.323279 3.281463 3.785417 3.822654 2.581168 1.815875 2.235192 3.075133 2.340605 3.337835 3.218680 4.674012 5.624660 4.637877 3.978528 4.537117 4.658931 0.984013 1.569871 0.000000 1.924361 2.543178 2.313442 1.987069 5.140594 4.234413 3.375421 3.185424 2.923511 2.989943 4.189731 3.384221 4.200520 4.300506 0.975628 1.558697 4.411472 4.091616 3.384937 4.132518 2.792238 6.809864 7.552945 7.275807 3.180728 3.946028 3.539424 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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5.323685 6.270460 6.940814 6.829613 0.000000 8.144978 9.100890 7.779654 6.093690 2.423478 5.607483 6.835265 6.337451 5.507289 5.931225 7.381271 4.533820 3.375472 3.674983 6.999443 6.587285 5.011201 5.628955 6.899660 7.559503 7.458405 0.963216 0.000000 8.120109 9.083208 7.924222 5.571564 2.426481 5.876667 7.273050 6.721736 4.923284 5.487779 7.955928 4.079757 3.370862 3.949080 6.605231 6.332402 5.467165 6.138240 6.723320 7.331318 7.337043 0.963218 1.544304 0.000000 4.089208 4.871392 3.590344 3.218588 3.467834 4.334155 2.770787 1.828212 3.749488 4.202386 3.362553 3.255663 2.749445 3.037288 2.817375 1.916213 3.804823 3.444226 4.941256 5.902379 4.706810 4.943556 5.476070 5.612674 0.000000 4.948218 5.670018 4.418550 4.008052 3.899664 5.228959 3.460841 2.479462 4.553286 5.094952 3.867385 4.016447 3.363446 3.751401 3.509384 2.548174 4.623903 4.251829 5.901590 6.862029 5.663240 5.155136 5.623366 5.804172 0.964197 0.000000 4.408305 5.285539 3.967487 3.013024 2.484946 3.910724 3.146304 2.323279 3.281463 3.785417 3.822654 2.581168 1.815875 2.235192 3.075133 2.340605 3.337835 3.218680 4.674012 5.624660 4.637877 3.978528 4.537117 4.658931 0.984013 1.569871 0.000000 1.924361 2.543178 2.313442 1.987069 5.140594 4.234413 3.375421 3.185424 2.923511 2.989943 4.189731 3.384221 4.200520 4.300506 0.975628 1.558697 4.411472 4.091616 3.384937 4.132518 2.792238 6.809864 7.552945 7.275807 3.180728 3.946028 3.539424 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:3.0078,-.1452,-.0078;3.9709,-.0974,-.0169;2.6728,.5877,-.5714;.337,-.7803,1.7823;-2.8017,-.0214,-.0489;.2432,-1.1692,-1.9463;1.5359,1.7506,-1.3327;.9295,2.1251,-.6579;-.3061,-1.4952,1.3476;.2451,-1.9688,.6617;1.833,2.48,-1.8887;-1.0287,-.9578,.8545;-1.8219,.0591,.0108;-1.4237,-.0876,-.8884;1.2395,.2898,2.1572;.8281,1.1346,1.8928;-.2663,-.3574,-2.0844;.3867,.3619,-2.1086;1.3582,-2.2868,-.5535;1.6979,-3.1734,-.7227;2.126,-1.6888,-.4219;-4.5215,-.1531,-.112;-5.0904,.1515,-.827;-5.0809,-.6574,.4884;-.2577,2.2028,.7302;-.6365,3.0353,1.0353;-1.006,1.6009,.5154;2.0532,.2088,1.6251; 0.9410543 0.5225676 0.4954797 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -688.156723334439 -688.304629171680 -0.147905837242 -688.660393931642 -0.355764759962 -688.661598677911 -0.001204746269 -688.662792342131 -0.001193664219 -688.662808460913 -0.000016118782 -688.662814287984 -0.000005827071 -688.662813834177 0.000000453807 -688.662814674480 -0.000000840303 -688.662814676424 -0.000000001944 -688.662814677133 -0.000000000709 -688.662814677255 -0.000000000122 -688.662814677 12 6.864354802933e+02 -2.861917942981e+03 8.634784689634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT938.300S Wed Aug 2 22:57:38 2023 -19.31907 -19.28971 -19.28646 -19.28419 -19.28408 -19.27396 -19.27214 -19.26946 -19.25290 -1.22725 -1.18291 -1.17781 -1.17071 -1.16745 -1.16472 -1.15852 -1.15287 -1.13744 -0.72581 -0.71378 -0.70739 -0.70253 -0.69825 -0.69079 -0.68637 -0.68209 -0.68092 -0.66532 -0.59731 -0.57641 -0.57202 -0.56161 -0.55311 -0.54682 -0.53494 -0.52768 -0.51256 -0.48794 -0.48561 -0.48223 -0.47897 -0.47593 -0.46850 -0.46223 -0.44935 -0.13958 -0.10803 -0.10256 -0.08685 -0.08079 -0.05393 -0.04906 -0.02960 -0.02426 -0.02416 -0.01311 -0.01044 -0.00252 0.01137 0.01421 0.01823 0.02464 0.02962 0.03783 0.04113 0.04710 0.05698 0.06681 0.06880 0.08108 0.08672 0.09287 0.09669 0.09813 0.10279 0.10477 0.10900 0.11279 0.11477 0.12128 0.12431 0.12722 0.13208 0.14019 0.14312 0.15511 0.15995 0.17459 0.17859 0.19022 0.20927 0.22711 0.24998 0.28128 0.28479 0.30053 0.30776 0.32890 0.35966 0.36475 0.36761 0.37219 0.37283 0.39400 0.39565 0.40646 0.41506 0.42783 0.43339 0.43930 0.44413 0.45420 0.46606 0.49522 0.49802 0.52133 0.55381 0.56391 0.58343 0.76001 0.76239 0.77192 0.79388 0.80610 0.81213 0.81568 0.82312 0.83615 0.83850 0.85630 0.87211 0.87754 0.88743 0.88767 0.89673 0.90502 0.91997 0.92865 0.93864 0.93901 0.94376 0.95166 0.96008 0.97677 1.00330 1.02556 1.06343 1.09787 1.12093 1.12141 1.12389 1.12719 1.13929 1.15707 1.16652 1.18030 1.20374 1.21460 1.22388 1.24117 1.25524 1.26944 1.28099 1.29597 1.31804 1.33224 1.34809 1.35554 1.37435 1.39137 1.40508 1.41617 1.42764 1.44760 1.45079 1.45733 1.47605 1.49131 1.51181 1.53005 1.54300 1.55829 1.57205 1.59279 1.60847 1.62083 1.63510 1.66224 1.67410 1.68961 1.72946 1.78074 1.84758 1.88311 1.88902 1.90015 1.90491 1.94536 1.98143 2.02340 2.03849 2.07868 2.08774 2.12170 2.13607 2.14266 2.16142 2.18114 2.20953 2.21868 2.24305 2.26363 2.30499 2.37043 2.37638 2.38500 2.39752 2.42878 2.45880 2.49101 2.49544 2.50818 2.52783 2.59429 2.62862 2.64167 2.66582 2.67659 2.68709 2.70688 2.78485 2.92196 2.93601 2.93727 2.94494 2.95634 2.97220 2.97979 2.99144 2.99773 2.99980 3.00311 3.01385 3.04003 3.05117 3.06019 3.07191 3.13983 3.14446 3.15396 3.16096 3.16676 3.18428 3.18625 3.19462 3.21250 3.24114 3.39175 3.52709 3.54046 3.55215 3.55786 3.56735 3.57734 3.58499 3.63567 3.68981 3.72621 3.74267 3.74330 3.74955 3.75501 3.77406 3.78421 3.80050 3.83491 4.79464 4.82894 4.83775 4.85491 4.87633 4.88140 4.88929 4.91615 5.06816 5.20675 5.23114 5.23918 5.26463 5.27657 5.30302 5.33379 5.34909 5.48402 5.48796 5.49222 5.50527 5.50834 5.53132 5.54355 5.55304 5.58587 5.62447 49.72561 49.74373 49.75882 49.76747 49.76888 49.78270 49.79795 49.81287 49.84112 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 -0.715987 0.348518 0.376352 0.443281 0.570272 0.312626 -0.708193 0.367366 -0.533775 0.405687 0.344265 0.444298 -0.943494 0.434997 -0.572504 0.338466 -0.597158 0.332870 -0.711557 0.358284 0.367719 -0.625628 0.309988 0.308657 -0.712243 0.351909 0.369470 0.335513 1.00000 -1.77134679e-02 4.61653074e-01 -5.36328878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0450 1.1734 -1.3632 1.7992 0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744 30.2144 -1.2100 -29.0044 -1.4722 -5.8016 -0.2744 -122.7272 12.8864 -11.4291 25.4421 -16.6838 -20.0355 -0.7599 15.6260 -12.8026 -1.7079 -137.0970 -393.1522 -644.2938 74.5287 33.7792 -64.8738 35.5621 -46.4449 -18.8389 -310.5087 -317.0320 -165.1700 -44.0463 -54.2692 9.4483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6628147 4.606E-9 6.499E-6 -16.7893278,-1.4001429,18.1894707,-2.7068094,-13.5281934,-2.715166 C01 [X(H19O9)] -0.4122849 -0.5511844 -0.1652362 0.000003737 0.000009161 -0.000002914 -0.000001736 -0.000001553 0.000006489 0.000002151 -0.000003349 0.000005887 0.000004986 -0.000001475 -0.000000353 0.000002293 0.000004759 -0.000014931 0.000001628 0.000009836 0.000004387 -0.000004488 0.000009031 -0.000004767 0.000006887 -0.000001248 -0.000001960 -0.000000321 -0.000000342 0.000004803 0.000000097 0.000001092 -0.000000186 -0.000006200 -0.000006515 0.000001442 -0.000004468 -0.000002895 -0.000006278 0.000011418 -0.000004262 0.000007417 -0.000016840 0.000008188 0.000006111 -0.000005734 0.000009535 0.000002320 0.000003471 -0.000011993 -0.000004585 0.000005681 -0.000002080 -0.000014187 -0.000004096 -0.000010026 0.000006305 0.000000117 0.000009730 -0.000010302 -0.000003275 0.000007688 0.000004073 0.000001815 -0.000016447 0.000002377 -0.000002776 -0.000003595 0.000017349 -0.000004942 -0.000005422 -0.000008686 0.000007838 0.000006957 -0.000004564 0.000004291 0.000002794 -0.000004261 0.000001713 -0.000007018 0.000000907 -0.000001546 -0.000003227 0.000003933 -0.000001702 0.000002675 0.000004170 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:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; Gaussian 16 GINC-BELVIS18 LAMSABHI Optimization basicity/ CONF7 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:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; Optimization basicity/ CONF7 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/CONF7/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 R31 1 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 14 15 15 16 17 19 19 22 22 25 25 2 3 21 28 7 9 15 13 22 17 8 11 18 25 10 12 19 13 14 27 17 16 28 25 18 20 21 23 24 26 27 0.9643 0.9834 1.8253 1.9244 1.7957 1.0553 1.4492 0.985 1.7259 0.9683 0.9815 0.9641 1.9624 1.8282 0.9993 1.0267 1.6784 1.5411 0.9943 1.8159 1.6861 0.9761 0.9756 1.9162 0.9718 0.9643 0.9821 0.9632 0.9632 0.9642 0.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 21 1 3 3 3 8 8 11 7 4 4 10 9 5 5 5 12 12 14 13 4 4 16 15 6 6 14 7 10 10 20 1 5 5 23 8 8 8 16 16 26 13 1 1 1 1 1 1 1 3 7 7 7 7 7 7 8 9 9 9 10 13 13 13 13 13 13 14 15 15 15 16 17 17 17 18 19 19 19 21 22 22 22 25 25 25 25 25 25 27 28 3 21 28 21 28 28 7 8 11 18 11 18 18 25 10 12 12 19 12 14 27 14 27 27 17 16 28 28 25 14 18 18 17 20 21 21 19 23 24 24 16 26 27 26 27 27 25 15 107.3315 121.4867 119.6251 109.6135 100.3792 96.2245 160.2808 110.2882 122.6412 94.5969 107.3479 100.3727 119.2012 159.9562 105.5303 105.7917 107.8566 162.2847 119.4264 109.3572 122.2213 101.0501 100.1879 101.3406 160.0517 107.8471 108.4816 105.9985 152.3297 113.2131 105.7028 111.1264 155.1533 122.3308 107.825 107.9383 157.378 126.2658 126.5775 106.5737 93.958 122.143 107.5844 120.7916 102.8434 107.3712 157.1714 153.1072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 9 13 9 9 13 9 4 5 12 4 5 12 15 22 13 15 22 13 18 26 3 18 26 3 -1 -1 -1 -2 -2 -2 170.5124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2625 166.2728 179.9613 181.5585 182.4692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 21 28 2 3 28 2 3 21 1 1 1 4 4 4 10 10 10 10 10 12 12 12 12 14 14 27 27 3 11 18 3 8 11 7 7 7 4 12 9 9 5 12 27 5 12 14 13 13 4 28 4 16 15 15 15 6 14 10 20 8 16 26 1 1 1 1 1 1 1 1 1 3 3 3 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 9 9 10 10 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 17 17 19 19 25 25 25 3 3 3 21 21 21 28 28 28 7 7 7 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 8 8 8 18 18 18 25 25 25 10 10 19 19 14 14 14 27 27 27 17 17 16 16 28 28 25 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00050 0.00055 0.00060 0.00066 0.00074 0.00077 0.00083 0.00095 0.00101 0.00196 0.00341 0.00429 0.00531 0.00544 0.00578 0.00657 0.00692 0.00728 0.00744 0.00828 0.00892 0.00941 0.01000 0.01019 0.01046 0.01100 0.01188 0.01290 0.01350 0.01393 0.01446 0.01499 0.01606 0.01610 0.01756 0.01835 0.01876 0.01916 0.02084 0.02232 0.02447 0.02711 0.02845 0.02968 0.03198 0.03537 0.03813 0.04392 0.04458 0.05148 0.06027 0.06269 0.06279 0.06867 0.08044 0.08874 0.10249 0.10380 0.26251 0.34011 0.37892 0.40285 0.41987 0.42461 0.43703 0.44677 0.46261 0.46779 0.47243 0.48566 0.51019 0.53240 0.53288 0.53312 0.53343 0.53476 0.53963 Angle between quadratic step and forces= 80.08 degrees. 1 2 0.00034090 0.00000022 0.00000034 0.00000004 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.82232 1.85828 3.44933 3.63651 3.39338 1.99417 2.73860 1.86136 3.26147 1.82982 1.85482 1.82188 3.70843 3.45482 1.88840 1.94015 3.17169 2.91229 1.87893 3.43151 3.18626 1.84454 1.84367 3.62112 1.83648 1.82225 1.85587 1.82021 1.82022 1.82207 1.85951 1.87329 2.12034 2.08785 1.91312 1.75195 1.67943 2.79743 1.92489 2.14049 1.65103 1.87357 1.75183 2.08045 2.79176 1.84185 1.84641 1.88245 2.83240 2.08438 1.90864 2.13316 1.76366 1.74861 1.76873 2.79343 1.88229 1.89336 1.85002 2.65865 1.97594 1.84486 1.93952 2.70794 2.13508 1.88190 1.88388 2.74676 2.20375 2.20919 1.86006 1.63988 2.13180 1.87770 2.10821 1.79496 1.87398 2.74316 2.67222 2.97600 3.12872 2.90201 3.14092 3.16879 3.18469 -2.94306 1.00501 -0.74910 3.09359 -0.98884 0.81533 -3.12343 1.11933 -0.82323 0.77748 3.00979 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-0.00002 0.00013 0.00018 -0.00048 0.00007 0.00052 -0.00036 0.00001 -0.00000 0.00034 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00005 0.00009 -0.00014 0.00000 -0.00003 -0.00033 -0.00006 -0.00015 0.00033 -0.00002 0.00021 -0.00023 0.00006 0.00003 0.00001 0.00002 -0.00011 -0.00021 0.00000 0.00012 -0.00012 0.00001 0.00021 0.00014 0.00013 0.00007 0.00007 -0.00022 -0.00013 -0.00000 -0.00004 -0.00004 0.00011 -0.00014 -0.00002 0.00051 0.00006 0.00006 0.00001 -0.00009 -0.00002 -0.00021 0.00016 0.00010 0.00004 -0.00015 -0.00002 -0.00005 0.00004 0.00016 0.00007 0.00004 -0.00001 -0.00107 -0.00103 -0.00096 -0.00072 -0.00081 -0.00085 0.00007 0.00001 0.00016 0.00126 0.00103 0.00092 -0.00006 0.00015 -0.00006 -0.00015 0.00007 -0.00015 0.00022 0.00006 0.00019 0.00004 -0.00184 -0.00080 -0.00215 -0.00111 -0.00174 -0.00070 -0.00053 -0.00026 -0.00010 0.00013 0.00008 0.00007 0.00015 0.00027 0.00011 -0.00041 -0.00037 -0.00007 0.00002 -0.00001 -0.00033 -0.00030 -0.00027 -0.00007 -0.00000 0.00032 0.00044 0.00015 0.00032 0.00007 -0.00015 -0.00000 0.00000 -0.00023 0.00002 -0.00018 0.00086 0.00085 -0.00000 0.00012 -0.00015 0.00001 -0.00001 -0.00015 -0.00005 0.00044 -0.00007 0.00015 0.00004 -0.00026 0.00002 0.00002 0.00002 -0.00008 0.00013 -0.00002 0.00013 0.00018 -0.00048 0.00007 0.00052 -0.00036 0.00001 -0.00000 0.00034 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00005 0.00009 -0.00014 0.00000 -0.00003 -0.00033 -0.00006 -0.00015 0.00033 -0.00002 0.00021 -0.00023 0.00006 0.00003 0.00001 0.00002 -0.00011 -0.00021 0.00000 0.00012 -0.00012 0.00001 0.00021 0.00014 0.00013 0.00007 0.00007 -0.00022 -0.00013 -0.00000 -0.00004 -0.00004 0.00011 -0.00014 -0.00002 0.00051 0.00006 0.00006 0.00001 -0.00009 -0.00002 -0.00021 0.00016 0.00010 0.00004 -0.00015 -0.00002 -0.00005 0.00004 0.00016 0.00007 0.00004 -0.00001 -0.00107 -0.00103 -0.00096 -0.00072 -0.00081 -0.00085 0.00007 0.00001 0.00016 0.00126 0.00103 0.00092 -0.00006 0.00015 -0.00006 -0.00015 0.00007 -0.00015 0.00022 0.00006 0.00019 0.00004 -0.00184 -0.00080 -0.00215 -0.00111 -0.00174 -0.00070 -0.00053 -0.00026 -0.00010 0.00013 0.00008 0.00007 0.00015 0.00027 0.00011 -0.00041 -0.00037 -0.00007 0.00002 -0.00001 -0.00033 -0.00030 -0.00027 -0.00007 -0.00000 0.00032 0.00044 0.00015 0.00032 0.00007 -0.00015 -0.00000 0.00000 -0.00023 0.00002 -0.00018 0.00086 0.00085 -0.00000 0.00012 -0.00015 1.82234 1.85827 3.44918 3.63647 3.39382 1.99410 2.73874 1.86140 3.26121 1.82985 1.85483 1.82190 3.70834 3.45495 1.88838 1.94028 3.17187 2.91181 1.87900 3.43203 3.18590 1.84455 1.84367 3.62145 1.83651 1.82227 1.85591 1.82024 1.82024 1.82208 1.85948 1.87329 2.12039 2.08795 1.91297 1.75195 1.67940 2.79710 1.92483 2.14035 1.65136 1.87355 1.75204 2.08023 2.79182 1.84188 1.84642 1.88247 2.83230 2.08417 1.90865 2.13329 1.76354 1.74862 1.76894 2.79357 1.88241 1.89343 1.85009 2.65844 1.97581 1.84486 1.93948 2.70790 2.13518 1.88176 1.88386 2.74728 2.20381 2.20925 1.86007 1.63978 2.13178 1.87749 2.10837 1.79506 1.87402 2.74301 2.67221 2.97595 3.12876 2.90217 3.14098 3.16883 3.18468 -2.94413 1.00398 -0.75006 3.09287 -0.98965 0.81448 -3.12337 1.11934 -0.82306 0.77874 3.01081 -1.01657 -2.39271 1.78191 -0.00625 1.98808 -0.12048 -1.90864 2.00778 0.04698 0.05552 -1.90528 -2.68588 0.29233 -0.66110 2.31710 1.40525 -1.89972 -0.86356 3.04826 0.86282 1.23703 -0.71106 -2.74814 0.90787 -3.09746 -0.92151 -0.65480 1.31261 2.78543 0.58811 -2.93786 -0.72489 1.07080 3.13520 0.78456 -1.02303 1.01645 -1.05649 -0.58023 1.44496 0.69623 -1.32149 -1.20447 2.78437 0.69857 -1.52916 0.62090 -0.67088 -3.00951 0.88680 -0.83093 -3.07261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001915 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.987525e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.3681674699 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) -0.0269884224 0.000000 0.964332 0.000000 0.983358 1.569050 0.000000 3.277400 4.112080 3.587093 0.000000 5.811054 6.773193 5.533051 3.712256 0.000000 3.528440 4.332201 3.298556 3.749992 3.766831 0.000000 2.741541 3.328028 1.795698 4.188819 4.858322 3.251622 0.000000 3.145859 3.821073 2.325986 3.840192 4.347489 3.603316 0.981527 0.000000 3.826458 4.702001 4.110323 1.055267 3.217264 3.355246 4.594820 4.319209 0.000000 3.377397 4.224339 3.735006 1.636119 3.685213 2.727815 4.413417 4.355508 0.999300 0.000000 3.436554 3.836330 2.453893 5.132662 5.578800 3.980982 0.964100 1.567546 5.554471 5.368315 0.000000 4.206864 5.147453 4.257115 1.660528 2.199282 3.083323 4.323992 3.953062 1.026683 1.637643 5.247269 0.000000 4.834065 5.794991 4.562947 2.916030 0.984989 3.098931 3.992621 3.505120 2.549586 2.967898 4.777816 1.541120 0.000000 4.518566 5.464610 4.163896 3.272970 1.614945 2.251124 3.512233 3.238365 2.868810 2.954100 4.266124 1.987724 0.994288 0.000000 2.829109 3.512511 3.096539 1.449204 4.614698 4.467719 3.794968 3.374837 2.496104 2.885664 4.638887 2.897984 3.745952 4.063355 0.000000 3.162547 3.878453 3.126418 1.979901 4.275767 4.515373 3.359312 2.738221 2.915344 3.389213 4.137697 2.983924 3.423568 3.781460 0.976091 0.000000 3.882934 4.721900 3.438140 3.936245 3.268745 0.968300 2.873444 3.102901 3.615901 3.224772 3.535065 3.095000 2.642593 1.686098 4.547285 4.386590 0.000000 3.397208 4.175306 2.764136 4.055391 3.815136 1.546419 1.962414 2.346930 3.984249 3.623138 2.574229 3.539096 3.075932 2.229024 4.350856 4.099196 0.971823 0.000000 2.757828 3.450801 3.160921 2.961201 4.763666 2.105310 4.115780 4.433984 2.647817 1.678386 4.973067 3.073496 3.991864 3.562039 3.741856 4.239312 2.950476 3.221532 0.000000 3.375915 3.889315 3.888307 3.722071 5.534937 2.762223 4.964230 5.354293 3.334395 2.340506 5.773968 3.851025 4.834797 4.392451 4.527442 5.114267 3.693438 4.017235 0.964295 0.000000 1.825306 2.469896 2.346008 2.980707 5.215603 2.477703 3.606562 4.004173 3.013943 2.188747 4.429069 3.480802 4.339162 3.922018 3.369405 3.874805 3.203069 3.174249 0.982087 1.574074 0.000000 7.530022 8.493114 7.246878 5.252223 1.725898 5.205647 6.465757 5.933087 4.658420 5.159002 7.104206 3.712272 2.710695 3.194230 6.207552 5.856168 4.694546 5.323685 6.270460 6.940814 6.829613 0.000000 8.144978 9.100890 7.779654 6.093690 2.423478 5.607483 6.835265 6.337451 5.507289 5.931225 7.381271 4.533820 3.375472 3.674983 6.999443 6.587285 5.011201 5.628955 6.899660 7.559503 7.458405 0.963216 0.000000 8.120109 9.083208 7.924222 5.571564 2.426481 5.876667 7.273050 6.721736 4.923284 5.487779 7.955928 4.079757 3.370862 3.949080 6.605231 6.332402 5.467165 6.138240 6.723320 7.331318 7.337043 0.963218 1.544304 0.000000 4.089208 4.871392 3.590344 3.218588 3.467834 4.334155 2.770787 1.828212 3.749488 4.202386 3.362553 3.255663 2.749445 3.037288 2.817375 1.916213 3.804823 3.444226 4.941256 5.902379 4.706810 4.943556 5.476070 5.612674 0.000000 4.948218 5.670018 4.418550 4.008052 3.899664 5.228959 3.460841 2.479462 4.553286 5.094952 3.867385 4.016447 3.363446 3.751401 3.509384 2.548174 4.623903 4.251829 5.901590 6.862029 5.663240 5.155136 5.623366 5.804172 0.964197 0.000000 4.408305 5.285539 3.967487 3.013024 2.484946 3.910724 3.146304 2.323279 3.281463 3.785417 3.822654 2.581168 1.815875 2.235192 3.075133 2.340605 3.337835 3.218680 4.674012 5.624660 4.637877 3.978528 4.537117 4.658931 0.984013 1.569871 0.000000 1.924361 2.543178 2.313442 1.987069 5.140594 4.234413 3.375421 3.185424 2.923511 2.989943 4.189731 3.384221 4.200520 4.300506 0.975628 1.558697 4.411472 4.091616 3.384937 4.132518 2.792238 6.809864 7.552945 7.275807 3.180728 3.946028 3.539424 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:3.0078,-.1452,-.0078;3.9709,-.0974,-.0169;2.6728,.5877,-.5714;.337,-.7803,1.7823;-2.8017,-.0214,-.0489;.2432,-1.1692,-1.9463;1.5359,1.7506,-1.3327;.9295,2.1251,-.6579;-.3061,-1.4952,1.3476;.2451,-1.9688,.6617;1.833,2.48,-1.8887;-1.0287,-.9578,.8545;-1.8219,.0591,.0108;-1.4237,-.0876,-.8884;1.2395,.2898,2.1572;.8281,1.1346,1.8928;-.2663,-.3574,-2.0844;.3867,.3619,-2.1086;1.3582,-2.2868,-.5535;1.6979,-3.1734,-.7227;2.126,-1.6888,-.4219;-4.5215,-.1531,-.112;-5.0904,.1515,-.827;-5.0809,-.6574,.4884;-.2577,2.2028,.7302;-.6365,3.0353,1.0353;-1.006,1.6009,.5154;2.0532,.2088,1.6251; 0.9410543 0.5225676 0.4954797 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662814677244 -688.662814677 1 6.864354752443e+02 -2.861917945871e+03 8.634784769020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1210576687. 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= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.11D+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= 1.49D+00 2.18D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.10D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.72D-05 5.69D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.28D-08 2.26D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.02D-11 5.94D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.01D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.983 -0.633 74.903 -0.816 0.602 69.626 92.837 -0.653 89.830 -1.270 -0.184 83.299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8425.100S Wed Aug 2 23:06:26 2023 -19.31907 -19.28971 -19.28646 -19.28419 -19.28408 -19.27396 -19.27214 -19.26946 -19.25290 -1.22725 -1.18291 -1.17781 -1.17071 -1.16745 -1.16472 -1.15852 -1.15287 -1.13744 -0.72581 -0.71378 -0.70739 -0.70253 -0.69825 -0.69079 -0.68637 -0.68209 -0.68092 -0.66532 -0.59731 -0.57641 -0.57202 -0.56161 -0.55311 -0.54682 -0.53494 -0.52768 -0.51256 -0.48794 -0.48561 -0.48223 -0.47897 -0.47593 -0.46850 -0.46223 -0.44935 -0.13958 -0.10803 -0.10256 -0.08685 -0.08079 -0.05393 -0.04906 -0.02960 -0.02426 -0.02416 -0.01311 -0.01044 -0.00252 0.01137 0.01421 0.01823 0.02464 0.02962 0.03783 0.04113 0.04710 0.05698 0.06681 0.06880 0.08108 0.08672 0.09287 0.09669 0.09813 0.10279 0.10477 0.10900 0.11279 0.11477 0.12128 0.12431 0.12722 0.13208 0.14019 0.14312 0.15511 0.15995 0.17459 0.17859 0.19022 0.20927 0.22711 0.24998 0.28128 0.28479 0.30053 0.30776 0.32890 0.35966 0.36475 0.36761 0.37219 0.37283 0.39400 0.39565 0.40646 0.41506 0.42783 0.43339 0.43930 0.44413 0.45420 0.46606 0.49522 0.49802 0.52133 0.55381 0.56391 0.58343 0.76001 0.76239 0.77192 0.79388 0.80610 0.81213 0.81568 0.82312 0.83615 0.83850 0.85630 0.87211 0.87754 0.88743 0.88767 0.89673 0.90502 0.91997 0.92865 0.93864 0.93901 0.94376 0.95166 0.96008 0.97677 1.00330 1.02556 1.06343 1.09787 1.12093 1.12141 1.12389 1.12719 1.13929 1.15707 1.16652 1.18030 1.20374 1.21460 1.22388 1.24117 1.25524 1.26944 1.28099 1.29597 1.31804 1.33224 1.34809 1.35554 1.37435 1.39137 1.40508 1.41617 1.42764 1.44760 1.45079 1.45733 1.47605 1.49131 1.51181 1.53005 1.54300 1.55829 1.57205 1.59279 1.60847 1.62083 1.63510 1.66224 1.67410 1.68961 1.72946 1.78074 1.84758 1.88311 1.88902 1.90015 1.90491 1.94536 1.98143 2.02340 2.03849 2.07868 2.08774 2.12170 2.13607 2.14266 2.16142 2.18114 2.20953 2.21868 2.24305 2.26363 2.30499 2.37043 2.37638 2.38500 2.39752 2.42878 2.45880 2.49101 2.49544 2.50818 2.52783 2.59429 2.62862 2.64167 2.66582 2.67659 2.68709 2.70688 2.78485 2.92196 2.93601 2.93727 2.94494 2.95634 2.97220 2.97979 2.99144 2.99773 2.99980 3.00311 3.01385 3.04003 3.05117 3.06019 3.07191 3.13983 3.14446 3.15396 3.16096 3.16676 3.18428 3.18625 3.19462 3.21250 3.24114 3.39175 3.52709 3.54046 3.55215 3.55786 3.56735 3.57734 3.58499 3.63567 3.68981 3.72621 3.74267 3.74330 3.74955 3.75501 3.77406 3.78421 3.80050 3.83491 4.79464 4.82894 4.83775 4.85491 4.87633 4.88140 4.88929 4.91615 5.06816 5.20675 5.23114 5.23918 5.26463 5.27657 5.30302 5.33379 5.34909 5.48402 5.48796 5.49222 5.50527 5.50834 5.53132 5.54356 5.55304 5.58587 5.62447 49.72561 49.74373 49.75882 49.76747 49.76888 49.78270 49.79795 49.81287 49.84112 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 -0.715987 0.348518 0.376352 0.443281 0.570272 0.312626 -0.708193 0.367366 -0.533774 0.405687 0.344265 0.444297 -0.943495 0.434997 -0.572504 0.338466 -0.597158 0.332870 -0.711557 0.358284 0.367719 -0.625628 0.309988 0.308657 -0.712243 0.351909 0.369470 0.335513 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 0.008884 0.003438 0.759491 0.061775 0.101475 0.048338 0.014446 -0.006983 0.009135 1.00000 -1.77136172e-02 4.61652620e-01 -5.36328771e-01 8.19832786e+01 -6.33145785e-01 7.49025159e+01 -8.16031212e-01 6.02095379e-01 6.96262127e+01 -4.7531 -0.0012 -0.0011 -0.0010 2.8165 5.8419 36.0653 40.5188 49.6137 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 36.0594 40.5153 49.6132 76.7836 79.5219 86.9846 91.1183 104.2849 123.4024 135.0796 167.7155 171.3809 176.0448 186.3302 192.3334 209.3345 234.7444 245.6952 255.8346 268.9278 297.0589 323.2832 333.8353 350.3927 354.1829 381.1836 396.1818 414.3164 439.8971 478.7587 490.7229 549.1510 560.2800 561.2511 593.4988 639.3291 688.3068 707.8898 742.5520 764.8687 786.9921 810.3191 850.4176 868.9198 901.4060 935.7563 1028.4462 1092.1517 1409.7590 1632.6048 1637.9949 1644.2174 1649.4082 1652.4278 1661.0312 1683.8662 1696.6022 1776.2419 1850.7557 2251.8041 2718.9278 3201.5556 3260.1154 3418.4843 3441.9215 3481.0189 3502.9382 3526.6995 3606.8653 3654.6013 3681.6836 3778.5314 3814.6361 3850.4006 3852.4684 3853.7636 3856.3855 3910.0819 5.4601 2.4383 1.2709 6.3856 5.8378 5.8325 5.5141 6.0950 6.7026 4.5180 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6628147 2.921E-9 6.497E-6 0.2397335 0.2610735 -688.4017411 -688.400797 -688.471906 -16.7893266,-1.4001435,18.1894701,-2.7068065,-13.5281928,-2.7151664 C01 [X(H19O9)] -0.4122848 -0.5511839 -0.1652363 -0.7161172 0.0411465 -0.0197848 0.058653 -0.7781897 -0.1141202 -0.0139495 -0.0758849 -0.7327971 0.3118312 -0.0255814 0.0286339 -0.0327377 0.2678318 0.0585906 0.0074596 0.0118019 0.3291337 0.2946907 0.0473313 0.0604651 0.0439579 0.5243416 0.2868207 0.0653565 0.2904998 0.5197202 0.4431791 -0.2398992 0.2769968 -0.2449952 0.8201834 -0.5199798 0.2692547 -0.5118426 0.7527445 0.2716573 0.0189903 -0.1976354 0.0125123 0.2845498 -0.1409461 -0.1535387 -0.1273802 1.0466174 0.3398138 0.014069 0.0680937 0.0134375 0.3805406 0.1038141 0.0744376 0.0633569 0.323035 -0.7576329 -0.0389429 0.0424801 -0.0047678 -0.6320222 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-0.000004267 0.000001717 -0.000007022 0.000000902 -0.000001542 -0.000003237 0.000003938 -0.000001685 0.000002673 0.000004166 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:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; Gaussian 16 2-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF7 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 45 623.3681674699 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) -0.0269884224 0.000000 0.964332 0.000000 0.983358 1.569050 0.000000 3.277400 4.112080 3.587093 0.000000 5.811054 6.773193 5.533051 3.712256 0.000000 3.528440 4.332201 3.298556 3.749992 3.766831 0.000000 2.741541 3.328028 1.795698 4.188819 4.858322 3.251622 0.000000 3.145859 3.821073 2.325986 3.840192 4.347489 3.603316 0.981527 0.000000 3.826458 4.702001 4.110323 1.055267 3.217264 3.355246 4.594820 4.319209 0.000000 3.377397 4.224339 3.735006 1.636119 3.685213 2.727815 4.413417 4.355508 0.999300 0.000000 3.436554 3.836330 2.453893 5.132662 5.578800 3.980982 0.964100 1.567546 5.554471 5.368315 0.000000 4.206864 5.147453 4.257115 1.660528 2.199282 3.083323 4.323992 3.953062 1.026683 1.637643 5.247269 0.000000 4.834065 5.794991 4.562947 2.916030 0.984989 3.098931 3.992621 3.505120 2.549586 2.967898 4.777816 1.541120 0.000000 4.518566 5.464610 4.163896 3.272970 1.614945 2.251124 3.512233 3.238365 2.868810 2.954100 4.266124 1.987724 0.994288 0.000000 2.829109 3.512511 3.096539 1.449204 4.614698 4.467719 3.794968 3.374837 2.496104 2.885664 4.638887 2.897984 3.745952 4.063355 0.000000 3.162547 3.878453 3.126418 1.979901 4.275767 4.515373 3.359312 2.738221 2.915344 3.389213 4.137697 2.983924 3.423568 3.781460 0.976091 0.000000 3.882934 4.721900 3.438140 3.936245 3.268745 0.968300 2.873444 3.102901 3.615901 3.224772 3.535065 3.095000 2.642593 1.686098 4.547285 4.386590 0.000000 3.397208 4.175306 2.764136 4.055391 3.815136 1.546419 1.962414 2.346930 3.984249 3.623138 2.574229 3.539096 3.075932 2.229024 4.350856 4.099196 0.971823 0.000000 2.757828 3.450801 3.160921 2.961201 4.763666 2.105310 4.115780 4.433984 2.647817 1.678386 4.973067 3.073496 3.991864 3.562039 3.741856 4.239312 2.950476 3.221532 0.000000 3.375915 3.889315 3.888307 3.722071 5.534937 2.762223 4.964230 5.354293 3.334395 2.340506 5.773968 3.851025 4.834797 4.392451 4.527442 5.114267 3.693438 4.017235 0.964295 0.000000 1.825306 2.469896 2.346008 2.980707 5.215603 2.477703 3.606562 4.004173 3.013943 2.188747 4.429069 3.480802 4.339162 3.922018 3.369405 3.874805 3.203069 3.174249 0.982087 1.574074 0.000000 7.530022 8.493114 7.246878 5.252223 1.725898 5.205647 6.465757 5.933087 4.658420 5.159002 7.104206 3.712272 2.710695 3.194230 6.207552 5.856168 4.694546 5.323685 6.270460 6.940814 6.829613 0.000000 8.144978 9.100890 7.779654 6.093690 2.423478 5.607483 6.835265 6.337451 5.507289 5.931225 7.381271 4.533820 3.375472 3.674983 6.999443 6.587285 5.011201 5.628955 6.899660 7.559503 7.458405 0.963216 0.000000 8.120109 9.083208 7.924222 5.571564 2.426481 5.876667 7.273050 6.721736 4.923284 5.487779 7.955928 4.079757 3.370862 3.949080 6.605231 6.332402 5.467165 6.138240 6.723320 7.331318 7.337043 0.963218 1.544304 0.000000 4.089208 4.871392 3.590344 3.218588 3.467834 4.334155 2.770787 1.828212 3.749488 4.202386 3.362553 3.255663 2.749445 3.037288 2.817375 1.916213 3.804823 3.444226 4.941256 5.902379 4.706810 4.943556 5.476070 5.612674 0.000000 4.948218 5.670018 4.418550 4.008052 3.899664 5.228959 3.460841 2.479462 4.553286 5.094952 3.867385 4.016447 3.363446 3.751401 3.509384 2.548174 4.623903 4.251829 5.901590 6.862029 5.663240 5.155136 5.623366 5.804172 0.964197 0.000000 4.408305 5.285539 3.967487 3.013024 2.484946 3.910724 3.146304 2.323279 3.281463 3.785417 3.822654 2.581168 1.815875 2.235192 3.075133 2.340605 3.337835 3.218680 4.674012 5.624660 4.637877 3.978528 4.537117 4.658931 0.984013 1.569871 0.000000 1.924361 2.543178 2.313442 1.987069 5.140594 4.234413 3.375421 3.185424 2.923511 2.989943 4.189731 3.384221 4.200520 4.300506 0.975628 1.558697 4.411472 4.091616 3.384937 4.132518 2.792238 6.809864 7.552945 7.275807 3.180728 3.946028 3.539424 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:3.0078,-.1452,-.0078;3.9709,-.0974,-.0169;2.6728,.5877,-.5714;.337,-.7803,1.7823;-2.8017,-.0214,-.0489;.2432,-1.1692,-1.9463;1.5359,1.7506,-1.3327;.9295,2.1251,-.6579;-.3061,-1.4952,1.3476;.2451,-1.9688,.6617;1.833,2.48,-1.8887;-1.0287,-.9578,.8545;-1.8219,.0591,.0108;-1.4237,-.0876,-.8884;1.2395,.2898,2.1572;.8281,1.1346,1.8928;-.2663,-.3574,-2.0844;.3867,.3619,-2.1086;1.3582,-2.2868,-.5535;1.6979,-3.1734,-.7227;2.126,-1.6888,-.4219;-4.5215,-.1531,-.112;-5.0904,.1515,-.827;-5.0809,-.6574,.4884;-.2577,2.2028,.7302;-.6365,3.0353,1.0353;-1.006,1.6009,.5154;2.0532,.2088,1.6251; 0.9410543 0.5225676 0.4954797 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662814677251 -688.662814677 1 6.864354820752e+02 -2.861917947799e+03 8.634784719993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. PT116.700S Wed Aug 2 23:06:34 2023 -19.31907 -19.28971 -19.28646 -19.28419 -19.28408 -19.27396 -19.27214 -19.26946 -19.25290 -1.22726 -1.18291 -1.17781 -1.17071 -1.16745 -1.16472 -1.15852 -1.15287 -1.13744 -0.72581 -0.71378 -0.70739 -0.70253 -0.69825 -0.69079 -0.68637 -0.68209 -0.68092 -0.66532 -0.59731 -0.57641 -0.57202 -0.56161 -0.55311 -0.54682 -0.53494 -0.52768 -0.51256 -0.48794 -0.48561 -0.48223 -0.47897 -0.47593 -0.46850 -0.46223 -0.44935 -0.13958 -0.10803 -0.10256 -0.08685 -0.08079 -0.05393 -0.04906 -0.02960 -0.02426 -0.02416 -0.01311 -0.01044 -0.00252 0.01137 0.01421 0.01823 0.02464 0.02962 0.03783 0.04113 0.04710 0.05698 0.06681 0.06880 0.08108 0.08672 0.09287 0.09669 0.09813 0.10279 0.10477 0.10900 0.11279 0.11477 0.12128 0.12431 0.12722 0.13208 0.14019 0.14312 0.15511 0.15995 0.17459 0.17859 0.19022 0.20927 0.22711 0.24998 0.28128 0.28479 0.30053 0.30776 0.32890 0.35966 0.36475 0.36761 0.37219 0.37283 0.39400 0.39565 0.40646 0.41506 0.42783 0.43339 0.43930 0.44413 0.45420 0.46606 0.49522 0.49802 0.52133 0.55381 0.56391 0.58343 0.76001 0.76239 0.77192 0.79388 0.80610 0.81213 0.81568 0.82312 0.83615 0.83850 0.85630 0.87211 0.87754 0.88743 0.88767 0.89673 0.90502 0.91997 0.92865 0.93864 0.93901 0.94376 0.95166 0.96008 0.97677 1.00330 1.02556 1.06343 1.09787 1.12093 1.12141 1.12389 1.12719 1.13929 1.15707 1.16652 1.18030 1.20374 1.21460 1.22388 1.24117 1.25524 1.26944 1.28099 1.29597 1.31804 1.33224 1.34809 1.35554 1.37435 1.39137 1.40508 1.41617 1.42764 1.44760 1.45079 1.45733 1.47605 1.49131 1.51181 1.53005 1.54300 1.55829 1.57205 1.59279 1.60847 1.62083 1.63510 1.66224 1.67410 1.68961 1.72946 1.78074 1.84758 1.88311 1.88902 1.90015 1.90491 1.94536 1.98143 2.02340 2.03849 2.07868 2.08774 2.12170 2.13607 2.14266 2.16142 2.18114 2.20953 2.21868 2.24305 2.26363 2.30499 2.37043 2.37638 2.38500 2.39752 2.42878 2.45880 2.49101 2.49544 2.50818 2.52783 2.59429 2.62862 2.64167 2.66582 2.67659 2.68709 2.70688 2.78485 2.92196 2.93601 2.93727 2.94494 2.95634 2.97220 2.97979 2.99144 2.99773 2.99980 3.00311 3.01385 3.04003 3.05117 3.06019 3.07191 3.13983 3.14446 3.15396 3.16096 3.16676 3.18428 3.18625 3.19462 3.21250 3.24114 3.39175 3.52709 3.54046 3.55215 3.55786 3.56735 3.57734 3.58499 3.63567 3.68981 3.72621 3.74267 3.74330 3.74955 3.75501 3.77406 3.78421 3.80050 3.83491 4.79464 4.82894 4.83775 4.85491 4.87633 4.88140 4.88929 4.91615 5.06816 5.20675 5.23114 5.23918 5.26463 5.27657 5.30302 5.33379 5.34909 5.48402 5.48796 5.49222 5.50527 5.50834 5.53132 5.54355 5.55304 5.58587 5.62447 49.72561 49.74373 49.75882 49.76747 49.76888 49.78270 49.79795 49.81287 49.84112 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 -0.715987 0.348518 0.376352 0.443281 0.570272 0.312626 -0.708193 0.367366 -0.533775 0.405687 0.344265 0.444298 -0.943494 0.434997 -0.572504 0.338466 -0.597158 0.332870 -0.711557 0.358284 0.367719 -0.625628 0.309988 0.308657 -0.712244 0.351909 0.369470 0.335513 1.00000 -0.0450 1.1734 -1.3632 1.7992 0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744 30.2144 -1.2100 -29.0044 -1.4722 -5.8016 -0.2744 -122.7272 12.8864 -11.4291 25.4422 -16.6838 -20.0355 -0.7599 15.6260 -12.8026 -1.7079 -137.0971 -393.1522 -644.2937 74.5287 33.7792 -64.8737 35.5621 -46.4449 -18.8389 -310.5087 -317.0320 -165.1700 -44.0463 -54.2692 9.4483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/ CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6628147 RMSD=4.287e-09 Dipole=-0.4122849,-0.5511847,-0.1652362 Quadrupole=-16.7893281,-1.4001431,18.1894712,-2.7068107,-13.5281929,-2.7151654 PG=C01 [X(H19O9)] 0 -0.6968742027 -0.1525414885 2.9260616533 0 -0.9051322731 -0.2937884338 3.856982831 0 -1.0100186772 -0.9433591507 2.4325625087 0 1.4603289009 1.0651273819 0.780110594 0 0.5531952146 0.2783143744 -2.7325637466 0 -2.1563904673 0.7463257257 -0.158049361 0 -1.2485203122 -2.1146150024 1.0924855228 0 -0.3954395947 -2.2940332645 0.6414220305 0 1.0377148771 1.7430794921 0.0906420347 0 0.1655894485 2.0225538581 0.4905073805 0 -1.6926505613 -2.9615178872 1.2149262497 0 0.8356716718 1.1940248404 -0.7530373686 0 0.413682968 0.1166532776 -1.7709992424 0 -0.5610045219 0.0509054089 -1.5858768731 0 1.8429790865 0.0038108931 1.6897142008 0 1.8549434722 -0.8321345047 1.1859227979 0 -2.0094475866 -0.0240029972 -0.726034217 0 -2.0258038111 -0.7943798451 -0.1338420666 0 -1.3014821992 1.9953168569 1.3053307868 0 -1.7200683542 2.7966628527 1.6407326026 0 -1.2192699536 1.3620037744 2.0514203609 0 0.839886209 0.5607260634 -4.4108887166 0 0.3445371316 0.1821653899 -5.1451274163 0 1.4299974828 1.2213724466 -4.7891796049 0 1.2029530618 -1.9920104405 -0.193014249 0 1.7485577538 -2.711057088 -0.532076662 0 1.0363725434 -1.3725835214 -0.9392331764 0 1.1416376895 -0.0964883548 2.3604675346 Gaussian 16 2-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:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; 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/ CONF7 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 45 623.3681674699 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) -0.0269884224 0.000000 0.964332 0.000000 0.983358 1.569050 0.000000 3.277400 4.112080 3.587093 0.000000 5.811054 6.773193 5.533051 3.712256 0.000000 3.528440 4.332201 3.298556 3.749992 3.766831 0.000000 2.741541 3.328028 1.795698 4.188819 4.858322 3.251622 0.000000 3.145859 3.821073 2.325986 3.840192 4.347489 3.603316 0.981527 0.000000 3.826458 4.702001 4.110323 1.055267 3.217264 3.355246 4.594820 4.319209 0.000000 3.377397 4.224339 3.735006 1.636119 3.685213 2.727815 4.413417 4.355508 0.999300 0.000000 3.436554 3.836330 2.453893 5.132662 5.578800 3.980982 0.964100 1.567546 5.554471 5.368315 0.000000 4.206864 5.147453 4.257115 1.660528 2.199282 3.083323 4.323992 3.953062 1.026683 1.637643 5.247269 0.000000 4.834065 5.794991 4.562947 2.916030 0.984989 3.098931 3.992621 3.505120 2.549586 2.967898 4.777816 1.541120 0.000000 4.518566 5.464610 4.163896 3.272970 1.614945 2.251124 3.512233 3.238365 2.868810 2.954100 4.266124 1.987724 0.994288 0.000000 2.829109 3.512511 3.096539 1.449204 4.614698 4.467719 3.794968 3.374837 2.496104 2.885664 4.638887 2.897984 3.745952 4.063355 0.000000 3.162547 3.878453 3.126418 1.979901 4.275767 4.515373 3.359312 2.738221 2.915344 3.389213 4.137697 2.983924 3.423568 3.781460 0.976091 0.000000 3.882934 4.721900 3.438140 3.936245 3.268745 0.968300 2.873444 3.102901 3.615901 3.224772 3.535065 3.095000 2.642593 1.686098 4.547285 4.386590 0.000000 3.397208 4.175306 2.764136 4.055391 3.815136 1.546419 1.962414 2.346930 3.984249 3.623138 2.574229 3.539096 3.075932 2.229024 4.350856 4.099196 0.971823 0.000000 2.757828 3.450801 3.160921 2.961201 4.763666 2.105310 4.115780 4.433984 2.647817 1.678386 4.973067 3.073496 3.991864 3.562039 3.741856 4.239312 2.950476 3.221532 0.000000 3.375915 3.889315 3.888307 3.722071 5.534937 2.762223 4.964230 5.354293 3.334395 2.340506 5.773968 3.851025 4.834797 4.392451 4.527442 5.114267 3.693438 4.017235 0.964295 0.000000 1.825306 2.469896 2.346008 2.980707 5.215603 2.477703 3.606562 4.004173 3.013943 2.188747 4.429069 3.480802 4.339162 3.922018 3.369405 3.874805 3.203069 3.174249 0.982087 1.574074 0.000000 7.530022 8.493114 7.246878 5.252223 1.725898 5.205647 6.465757 5.933087 4.658420 5.159002 7.104206 3.712272 2.710695 3.194230 6.207552 5.856168 4.694546 5.323685 6.270460 6.940814 6.829613 0.000000 8.144978 9.100890 7.779654 6.093690 2.423478 5.607483 6.835265 6.337451 5.507289 5.931225 7.381271 4.533820 3.375472 3.674983 6.999443 6.587285 5.011201 5.628955 6.899660 7.559503 7.458405 0.963216 0.000000 8.120109 9.083208 7.924222 5.571564 2.426481 5.876667 7.273050 6.721736 4.923284 5.487779 7.955928 4.079757 3.370862 3.949080 6.605231 6.332402 5.467165 6.138240 6.723320 7.331318 7.337043 0.963218 1.544304 0.000000 4.089208 4.871392 3.590344 3.218588 3.467834 4.334155 2.770787 1.828212 3.749488 4.202386 3.362553 3.255663 2.749445 3.037288 2.817375 1.916213 3.804823 3.444226 4.941256 5.902379 4.706810 4.943556 5.476070 5.612674 0.000000 4.948218 5.670018 4.418550 4.008052 3.899664 5.228959 3.460841 2.479462 4.553286 5.094952 3.867385 4.016447 3.363446 3.751401 3.509384 2.548174 4.623903 4.251829 5.901590 6.862029 5.663240 5.155136 5.623366 5.804172 0.964197 0.000000 4.408305 5.285539 3.967487 3.013024 2.484946 3.910724 3.146304 2.323279 3.281463 3.785417 3.822654 2.581168 1.815875 2.235192 3.075133 2.340605 3.337835 3.218680 4.674012 5.624660 4.637877 3.978528 4.537117 4.658931 0.984013 1.569871 0.000000 1.924361 2.543178 2.313442 1.987069 5.140594 4.234413 3.375421 3.185424 2.923511 2.989943 4.189731 3.384221 4.200520 4.300506 0.975628 1.558697 4.411472 4.091616 3.384937 4.132518 2.792238 6.809864 7.552945 7.275807 3.180728 3.946028 3.539424 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:3.0078,-.1452,-.0078;3.9709,-.0974,-.0169;2.6728,.5877,-.5714;.337,-.7803,1.7823;-2.8017,-.0214,-.0489;.2432,-1.1692,-1.9463;1.5359,1.7506,-1.3327;.9295,2.1251,-.6579;-.3061,-1.4952,1.3476;.2451,-1.9688,.6617;1.833,2.48,-1.8887;-1.0287,-.9578,.8545;-1.8219,.0591,.0108;-1.4237,-.0876,-.8884;1.2395,.2898,2.1572;.8281,1.1346,1.8928;-.2663,-.3574,-2.0844;.3867,.3619,-2.1086;1.3582,-2.2868,-.5535;1.6979,-3.1734,-.7227;2.126,-1.6888,-.4219;-4.5215,-.1531,-.112;-5.0904,.1515,-.827;-5.0809,-.6574,.4884;-.2577,2.2028,.7302;-.6365,3.0353,1.0353;-1.006,1.6009,.5154;2.0532,.2088,1.6251; 0.9410543 0.5225676 0.4954797 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662814677251 -688.662814677 1 6.864354820751e+02 -2.861917947799e+03 8.634784719993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. PT4028.600S Wed Aug 2 23:11:02 2023 -19.31907 -19.28971 -19.28646 -19.28419 -19.28408 -19.27396 -19.27214 -19.26946 -19.25290 -1.22726 -1.18291 -1.17781 -1.17071 -1.16745 -1.16472 -1.15852 -1.15287 -1.13744 -0.72581 -0.71378 -0.70739 -0.70253 -0.69825 -0.69079 -0.68637 -0.68209 -0.68092 -0.66532 -0.59731 -0.57641 -0.57202 -0.56161 -0.55311 -0.54682 -0.53494 -0.52768 -0.51256 -0.48794 -0.48561 -0.48223 -0.47897 -0.47593 -0.46850 -0.46223 -0.44935 -0.13958 -0.10803 -0.10256 -0.08685 -0.08079 -0.05393 -0.04906 -0.02960 -0.02426 -0.02416 -0.01311 -0.01044 -0.00252 0.01137 0.01421 0.01823 0.02464 0.02962 0.03783 0.04113 0.04710 0.05698 0.06681 0.06880 0.08108 0.08672 0.09287 0.09669 0.09813 0.10279 0.10477 0.10900 0.11279 0.11477 0.12128 0.12431 0.12722 0.13208 0.14019 0.14312 0.15511 0.15995 0.17459 0.17859 0.19022 0.20927 0.22711 0.24998 0.28128 0.28479 0.30053 0.30776 0.32890 0.35966 0.36475 0.36761 0.37219 0.37283 0.39400 0.39565 0.40646 0.41506 0.42783 0.43339 0.43930 0.44413 0.45420 0.46606 0.49522 0.49802 0.52133 0.55381 0.56391 0.58343 0.76001 0.76239 0.77192 0.79388 0.80610 0.81213 0.81568 0.82312 0.83615 0.83850 0.85630 0.87211 0.87754 0.88743 0.88767 0.89673 0.90502 0.91997 0.92865 0.93864 0.93901 0.94376 0.95166 0.96008 0.97677 1.00330 1.02556 1.06343 1.09787 1.12093 1.12141 1.12389 1.12719 1.13929 1.15707 1.16652 1.18030 1.20374 1.21460 1.22388 1.24117 1.25524 1.26944 1.28099 1.29597 1.31804 1.33224 1.34809 1.35554 1.37435 1.39137 1.40508 1.41617 1.42764 1.44760 1.45079 1.45733 1.47605 1.49131 1.51181 1.53005 1.54300 1.55829 1.57205 1.59279 1.60847 1.62083 1.63510 1.66224 1.67410 1.68961 1.72946 1.78074 1.84758 1.88311 1.88902 1.90015 1.90491 1.94536 1.98143 2.02340 2.03849 2.07868 2.08774 2.12170 2.13607 2.14266 2.16142 2.18114 2.20953 2.21868 2.24305 2.26363 2.30499 2.37043 2.37638 2.38500 2.39752 2.42878 2.45880 2.49101 2.49544 2.50818 2.52783 2.59429 2.62862 2.64167 2.66582 2.67659 2.68709 2.70688 2.78485 2.92196 2.93601 2.93727 2.94494 2.95634 2.97220 2.97979 2.99144 2.99773 2.99980 3.00311 3.01385 3.04003 3.05117 3.06019 3.07191 3.13983 3.14446 3.15396 3.16096 3.16676 3.18428 3.18625 3.19462 3.21250 3.24114 3.39175 3.52709 3.54046 3.55215 3.55786 3.56735 3.57734 3.58499 3.63567 3.68981 3.72621 3.74267 3.74330 3.74955 3.75501 3.77406 3.78421 3.80050 3.83491 4.79464 4.82894 4.83775 4.85491 4.87633 4.88140 4.88929 4.91615 5.06816 5.20675 5.23114 5.23918 5.26463 5.27657 5.30302 5.33379 5.34909 5.48402 5.48796 5.49222 5.50527 5.50834 5.53132 5.54355 5.55304 5.58587 5.62447 49.72561 49.74373 49.75882 49.76747 49.76888 49.78270 49.79795 49.81287 49.84112 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 -0.715987 0.348518 0.376352 0.443281 0.570272 0.312626 -0.708193 0.367366 -0.533775 0.405687 0.344265 0.444298 -0.943494 0.434997 -0.572504 0.338466 -0.597158 0.332870 -0.711557 0.358284 0.367719 -0.625628 0.309988 0.308657 -0.712244 0.351909 0.369470 0.335513 1.00000 -0.0450 1.1734 -1.3632 1.7992 0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744 30.2144 -1.2100 -29.0044 -1.4722 -5.8016 -0.2744 -122.7272 12.8864 -11.4291 25.4422 -16.6838 -20.0355 -0.7599 15.6260 -12.8026 -1.7079 -137.0971 -393.1522 -644.2937 74.5287 33.7792 -64.8737 35.5621 -46.4449 -18.8389 -310.5087 -317.0320 -165.1700 -44.0463 -54.2692 9.4483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/ CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6628147 RMSD=4.287e-09 Dipole=-0.4122849,-0.5511847,-0.1652362 Quadrupole=-16.7893281,-1.4001431,18.1894712,-2.7068107,-13.5281929,-2.7151654 PG=C01 [X(H19O9)] 0 -0.6968742027 -0.1525414885 2.9260616533 0 -0.9051322731 -0.2937884338 3.856982831 0 -1.0100186772 -0.9433591507 2.4325625087 0 1.4603289009 1.0651273819 0.780110594 0 0.5531952146 0.2783143744 -2.7325637466 0 -2.1563904673 0.7463257257 -0.158049361 0 -1.2485203122 -2.1146150024 1.0924855228 0 -0.3954395947 -2.2940332645 0.6414220305 0 1.0377148771 1.7430794921 0.0906420347 0 0.1655894485 2.0225538581 0.4905073805 0 -1.6926505613 -2.9615178872 1.2149262497 0 0.8356716718 1.1940248404 -0.7530373686 0 0.413682968 0.1166532776 -1.7709992424 0 -0.5610045219 0.0509054089 -1.5858768731 0 1.8429790865 0.0038108931 1.6897142008 0 1.8549434722 -0.8321345047 1.1859227979 0 -2.0094475866 -0.0240029972 -0.726034217 0 -2.0258038111 -0.7943798451 -0.1338420666 0 -1.3014821992 1.9953168569 1.3053307868 0 -1.7200683542 2.7966628527 1.6407326026 0 -1.2192699536 1.3620037744 2.0514203609 0 0.839886209 0.5607260634 -4.4108887166 0 0.3445371316 0.1821653899 -5.1451274163 0 1.4299974828 1.2213724466 -4.7891796049 0 1.2029530618 -1.9920104405 -0.193014249 0 1.7485577538 -2.711057088 -0.532076662 0 1.0363725434 -1.3725835214 -0.9392331764 0 1.1416376895 -0.0964883548 2.3604675346 Gaussian 16 2-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=checkguess=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:-.6969,-.1525,2.9261;-.9051,-.2938,3.857;-1.01,-.9434,2.4326;1.4603,1.0651,.7801;.5532,.2783,-2.7326;-2.1564,.7463,-.158;-1.2485,-2.1146,1.0925;-.3954,-2.294,.6414;1.0377,1.7431,.0906;.1656,2.0226,.4905;-1.6927,-2.9615,1.2149;.8357,1.194,-.753;.4137,.1167,-1.771;-.561,.0509,-1.5859;1.843,.0038,1.6897;1.8549,-.8321,1.1859;-2.0094,-.024,-.726;-2.0258,-.7944,-.1338;-1.3015,1.9953,1.3053;-1.7201,2.7967,1.6407;-1.2193,1.362,2.0514;.8399,.5607,-4.4109;.3445,.1822,-5.1451;1.43,1.2214,-4.7892;1.203,-1.992,-.193;1.7486,-2.7111,-.5321;1.0364,-1.3726,-.9392;1.1416,-.0965,2.3605; 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/ CONF7 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 45 623.3681674699 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) -0.0269884224 0.000000 0.964332 0.000000 0.983358 1.569050 0.000000 3.277400 4.112080 3.587093 0.000000 5.811054 6.773193 5.533051 3.712256 0.000000 3.528440 4.332201 3.298556 3.749992 3.766831 0.000000 2.741541 3.328028 1.795698 4.188819 4.858322 3.251622 0.000000 3.145859 3.821073 2.325986 3.840192 4.347489 3.603316 0.981527 0.000000 3.826458 4.702001 4.110323 1.055267 3.217264 3.355246 4.594820 4.319209 0.000000 3.377397 4.224339 3.735006 1.636119 3.685213 2.727815 4.413417 4.355508 0.999300 0.000000 3.436554 3.836330 2.453893 5.132662 5.578800 3.980982 0.964100 1.567546 5.554471 5.368315 0.000000 4.206864 5.147453 4.257115 1.660528 2.199282 3.083323 4.323992 3.953062 1.026683 1.637643 5.247269 0.000000 4.834065 5.794991 4.562947 2.916030 0.984989 3.098931 3.992621 3.505120 2.549586 2.967898 4.777816 1.541120 0.000000 4.518566 5.464610 4.163896 3.272970 1.614945 2.251124 3.512233 3.238365 2.868810 2.954100 4.266124 1.987724 0.994288 0.000000 2.829109 3.512511 3.096539 1.449204 4.614698 4.467719 3.794968 3.374837 2.496104 2.885664 4.638887 2.897984 3.745952 4.063355 0.000000 3.162547 3.878453 3.126418 1.979901 4.275767 4.515373 3.359312 2.738221 2.915344 3.389213 4.137697 2.983924 3.423568 3.781460 0.976091 0.000000 3.882934 4.721900 3.438140 3.936245 3.268745 0.968300 2.873444 3.102901 3.615901 3.224772 3.535065 3.095000 2.642593 1.686098 4.547285 4.386590 0.000000 3.397208 4.175306 2.764136 4.055391 3.815136 1.546419 1.962414 2.346930 3.984249 3.623138 2.574229 3.539096 3.075932 2.229024 4.350856 4.099196 0.971823 0.000000 2.757828 3.450801 3.160921 2.961201 4.763666 2.105310 4.115780 4.433984 2.647817 1.678386 4.973067 3.073496 3.991864 3.562039 3.741856 4.239312 2.950476 3.221532 0.000000 3.375915 3.889315 3.888307 3.722071 5.534937 2.762223 4.964230 5.354293 3.334395 2.340506 5.773968 3.851025 4.834797 4.392451 4.527442 5.114267 3.693438 4.017235 0.964295 0.000000 1.825306 2.469896 2.346008 2.980707 5.215603 2.477703 3.606562 4.004173 3.013943 2.188747 4.429069 3.480802 4.339162 3.922018 3.369405 3.874805 3.203069 3.174249 0.982087 1.574074 0.000000 7.530022 8.493114 7.246878 5.252223 1.725898 5.205647 6.465757 5.933087 4.658420 5.159002 7.104206 3.712272 2.710695 3.194230 6.207552 5.856168 4.694546 5.323685 6.270460 6.940814 6.829613 0.000000 8.144978 9.100890 7.779654 6.093690 2.423478 5.607483 6.835265 6.337451 5.507289 5.931225 7.381271 4.533820 3.375472 3.674983 6.999443 6.587285 5.011201 5.628955 6.899660 7.559503 7.458405 0.963216 0.000000 8.120109 9.083208 7.924222 5.571564 2.426481 5.876667 7.273050 6.721736 4.923284 5.487779 7.955928 4.079757 3.370862 3.949080 6.605231 6.332402 5.467165 6.138240 6.723320 7.331318 7.337043 0.963218 1.544304 0.000000 4.089208 4.871392 3.590344 3.218588 3.467834 4.334155 2.770787 1.828212 3.749488 4.202386 3.362553 3.255663 2.749445 3.037288 2.817375 1.916213 3.804823 3.444226 4.941256 5.902379 4.706810 4.943556 5.476070 5.612674 0.000000 4.948218 5.670018 4.418550 4.008052 3.899664 5.228959 3.460841 2.479462 4.553286 5.094952 3.867385 4.016447 3.363446 3.751401 3.509384 2.548174 4.623903 4.251829 5.901590 6.862029 5.663240 5.155136 5.623366 5.804172 0.964197 0.000000 4.408305 5.285539 3.967487 3.013024 2.484946 3.910724 3.146304 2.323279 3.281463 3.785417 3.822654 2.581168 1.815875 2.235192 3.075133 2.340605 3.337835 3.218680 4.674012 5.624660 4.637877 3.978528 4.537117 4.658931 0.984013 1.569871 0.000000 1.924361 2.543178 2.313442 1.987069 5.140594 4.234413 3.375421 3.185424 2.923511 2.989943 4.189731 3.384221 4.200520 4.300506 0.975628 1.558697 4.411472 4.091616 3.384937 4.132518 2.792238 6.809864 7.552945 7.275807 3.180728 3.946028 3.539424 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:3.0078,-.1452,-.0078;3.9709,-.0974,-.0169;2.6728,.5877,-.5714;.337,-.7803,1.7823;-2.8017,-.0214,-.0489;.2432,-1.1692,-1.9463;1.5359,1.7506,-1.3327;.9295,2.1251,-.6579;-.3061,-1.4952,1.3476;.2451,-1.9688,.6617;1.833,2.48,-1.8887;-1.0287,-.9578,.8545;-1.8219,.0591,.0108;-1.4237,-.0876,-.8884;1.2395,.2898,2.1572;.8281,1.1346,1.8928;-.2663,-.3574,-2.0844;.3867,.3619,-2.1086;1.3582,-2.2868,-.5535;1.6979,-3.1734,-.7227;2.126,-1.6888,-.4219;-4.5215,-.1531,-.112;-5.0904,.1515,-.827;-5.0809,-.6574,.4884;-.2577,2.2028,.7302;-.6365,3.0353,1.0353;-1.006,1.6009,.5154;2.0532,.2088,1.6251; 0.9410543 0.5225676 0.4954797 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.37D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670426585179 -688.689439207321 -0.019012622142 -688.689540548396 -0.000101341075 -688.689604194971 -0.000063646575 -688.689615243067 -0.000011048097 -688.689615592951 -0.000000349884 -688.689615643535 -0.000000050584 -688.689615647803 -0.000000004268 -688.689615647857 -0.000000000054 -688.689615648 9 6.863658870808e+02 -2.861987336454e+03 8.635906546778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774195000 LenY= 3773862648 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. PT2605.800S Wed Aug 2 23:13:45 2023 -19.31884 -19.28841 -19.28476 -19.28280 -19.28253 -19.27422 -19.27176 -19.26887 -19.25308 -1.22574 -1.18067 -1.17581 -1.16881 -1.16554 -1.16320 -1.15678 -1.15153 -1.13619 -0.72431 -0.71252 -0.70509 -0.70046 -0.69608 -0.68870 -0.68490 -0.68067 -0.67948 -0.66417 -0.59679 -0.57565 -0.57138 -0.56136 -0.55247 -0.54628 -0.53517 -0.52750 -0.51267 -0.48728 -0.48485 -0.48148 -0.47810 -0.47541 -0.46932 -0.46296 -0.45005 -0.13968 -0.10862 -0.10293 -0.08730 -0.08108 -0.05478 -0.04956 -0.03057 -0.02475 -0.02428 -0.01360 -0.01081 -0.00254 0.01081 0.01357 0.01671 0.02347 0.02843 0.03694 0.04011 0.04558 0.05463 0.06537 0.06646 0.07777 0.08381 0.08927 0.09263 0.09540 0.09964 0.10339 0.10807 0.10983 0.11304 0.11809 0.12226 0.12422 0.13023 0.13723 0.13734 0.15291 0.15636 0.16768 0.17527 0.18244 0.20072 0.21709 0.22479 0.25931 0.26628 0.27158 0.29384 0.30197 0.32252 0.33771 0.34195 0.34449 0.35022 0.35386 0.35972 0.36922 0.37113 0.37292 0.38227 0.39361 0.39496 0.41074 0.41949 0.42886 0.44144 0.46103 0.47227 0.48816 0.49311 0.50014 0.50418 0.50979 0.51465 0.52124 0.53225 0.53474 0.54550 0.55843 0.56632 0.57359 0.58036 0.61279 0.62522 0.63649 0.64125 0.65573 0.66170 0.68593 0.69403 0.70149 0.71046 0.71543 0.72183 0.72979 0.73284 0.75258 0.75545 0.75686 0.76926 0.77274 0.77489 0.78728 0.78874 0.80112 0.80447 0.81582 0.82266 0.82572 0.83559 0.84002 0.84958 0.85675 0.86138 0.86383 0.87628 0.88225 0.88516 0.89806 0.91007 0.91636 0.92417 0.93502 0.94711 0.94847 0.95639 0.96200 0.98115 0.99143 0.99660 1.00371 1.01570 1.02516 1.03484 1.04533 1.05083 1.05748 1.06269 1.07182 1.07940 1.08955 1.10625 1.11086 1.11696 1.12193 1.13334 1.14397 1.15662 1.16609 1.19343 1.19890 1.21935 1.23066 1.24604 1.25205 1.25762 1.26302 1.28196 1.28289 1.29283 1.29652 1.31596 1.33355 1.34244 1.35365 1.36050 1.36199 1.37085 1.37470 1.39872 1.40689 1.41837 1.43592 1.44161 1.45920 1.46764 1.49967 1.50862 1.53759 1.54482 1.56426 1.57981 1.60246 1.61614 1.63140 1.64881 1.67197 1.68045 1.70274 1.72583 1.74376 1.77179 1.80866 1.82476 1.85197 1.86351 1.90615 1.91614 1.96140 2.02946 2.03769 2.04938 2.05973 2.08345 2.11175 2.13025 2.14210 2.22234 2.54348 2.55801 2.56598 2.57638 2.58319 2.60731 2.61421 2.63660 2.64814 2.65712 2.68481 2.73748 2.76119 2.81251 2.83031 2.84424 2.85118 2.89443 2.91202 2.91971 2.92900 2.98309 3.03331 3.03799 3.05061 3.06695 3.08055 3.09728 3.10629 3.11205 3.11912 3.15746 3.16328 3.16539 3.18105 3.18997 3.20725 3.21420 3.22782 3.23580 3.24848 3.25110 3.26574 3.27425 3.28299 3.28892 3.29913 3.30424 3.31303 3.32023 3.33099 3.34132 3.34754 3.35728 3.36945 3.37357 3.37854 3.38989 3.40344 3.40822 3.43070 3.43631 3.44590 3.48164 3.56277 3.62486 3.66443 3.69490 3.71052 3.72129 3.72864 3.74869 3.79394 3.82664 3.85748 3.86706 3.87626 3.88891 3.90940 3.91348 3.95498 3.96965 3.97849 3.98778 3.99658 4.00562 4.05084 4.06635 4.07571 4.08680 4.09971 4.13588 4.14727 4.17192 4.18853 4.19728 4.22348 4.24566 4.25504 4.28210 4.30118 4.32779 4.44508 4.46518 4.48202 4.48535 4.50034 4.51246 4.54984 4.56660 4.61696 4.64639 4.65901 4.66627 4.68364 4.69525 4.69978 4.71030 4.72515 4.76822 4.78435 4.85624 4.89450 4.94787 4.96748 4.98129 4.99401 4.99506 5.00432 5.01484 5.02783 5.03672 5.05284 5.07776 5.09547 5.09909 5.10328 5.10898 5.12336 5.14338 5.14853 5.15171 5.15959 5.17126 5.17303 5.17524 5.19066 5.20190 5.21721 5.23326 5.23604 5.24328 5.24940 5.26275 5.28667 5.29297 5.31310 5.32149 5.32787 5.33986 5.35525 5.36408 5.37786 5.39852 5.40377 5.41542 5.42313 5.43166 5.44026 5.44773 5.44842 5.45565 5.47141 5.48066 5.48765 5.51829 5.53018 5.54952 5.57892 5.58779 5.59195 5.61359 5.61803 5.62584 5.63335 5.63803 5.64245 5.64671 5.64994 5.71188 5.71777 5.78575 6.55794 6.63824 6.80068 6.82146 6.82629 6.83211 6.83486 6.85085 6.85385 6.86803 6.87816 6.88520 6.88746 6.90248 6.91557 6.92772 6.96441 6.99238 7.04050 14.19531 14.20719 14.21452 14.21595 14.21938 14.22524 14.23438 14.24139 14.25672 14.26311 14.27189 14.27616 14.27839 14.28591 14.28983 14.29459 14.29972 14.30984 14.32256 14.33060 14.33660 14.33836 14.34320 14.34926 14.36303 14.37981 14.40202 14.52850 14.53255 14.53557 14.53643 14.54427 14.54759 14.55830 14.58687 14.69664 14.76383 14.87129 14.89430 14.89864 14.90451 14.90892 14.91735 14.95901 14.96222 49.84443 49.84884 49.86310 49.88347 49.89769 49.90891 49.93727 49.94743 49.97639 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 -0.678725 0.301268 0.396148 0.560177 0.518767 0.273092 -0.665140 0.378788 -0.675114 0.424281 0.296702 0.531388 -0.946361 0.470514 -0.600086 0.313340 -0.571852 0.307085 -0.664358 0.308993 0.380494 -0.501059 0.252151 0.249133 -0.674245 0.306083 0.388385 0.320152 1.00000 -0.0945 1.0529 -1.2120 1.6082 -0.8547 -31.3676 -57.8990 -1.4495 -5.4947 -0.3686 29.1857 -1.3272 -27.8586 -1.4495 -5.4947 -0.3686 -118.4898 11.8609 -10.1263 24.7853 -16.1286 -19.0724 -0.6937 14.9531 -12.2290 -1.6615 -174.1833 -393.7445 -632.2537 70.6714 33.2644 -63.5665 35.4948 -42.4739 -19.5520 -312.0070 -315.2054 -163.9120 -44.5460 -54.1190 10.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Single Point basicity/ CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6896156 RMSD=8.890e-09 Dipole=-0.3610945,-0.4917015,-0.1678959 Quadrupole=-16.1779198,-1.4389123,17.6168321,-2.5156339,-12.9733607,-2.5726975 PG=C01 [X(H19O9)] 0 -0.6968742027 -0.1525414885 2.9260616533 0 -0.9051322731 -0.2937884338 3.856982831 0 -1.0100186772 -0.9433591507 2.4325625087 0 1.4603289009 1.0651273819 0.780110594 0 0.5531952146 0.2783143744 -2.7325637466 0 -2.1563904673 0.7463257257 -0.158049361 0 -1.2485203122 -2.1146150024 1.0924855228 0 -0.3954395947 -2.2940332645 0.6414220305 0 1.0377148771 1.7430794921 0.0906420347 0 0.1655894485 2.0225538581 0.4905073805 0 -1.6926505613 -2.9615178872 1.2149262497 0 0.8356716718 1.1940248404 -0.7530373686 0 0.413682968 0.1166532776 -1.7709992424 0 -0.5610045219 0.0509054089 -1.5858768731 0 1.8429790865 0.0038108931 1.6897142008 0 1.8549434722 -0.8321345047 1.1859227979 0 -2.0094475866 -0.0240029972 -0.726034217 0 -2.0258038111 -0.7943798451 -0.1338420666 0 -1.3014821992 1.9953168569 1.3053307868 0 -1.7200683542 2.7966628527 1.6407326026 0 -1.2192699536 1.3620037744 2.0514203609 0 0.839886209 0.5607260634 -4.4108887166 0 0.3445371316 0.1821653899 -5.1451274163 0 1.4299974828 1.2213724466 -4.7891796049 0 1.2029530618 -1.9920104405 -0.193014249 0 1.7485577538 -2.711057088 -0.532076662 0 1.0363725434 -1.3725835214 -0.9392331764 0 1.1416376895 -0.0964883548 2.3604675346