Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF37 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1795,-1.3599,.6347;-2.3831,-.7903,.1479;-.6232,-.4776,1.5841;-1.504,-2.5661,1.2668;-.2152,-1.5447,-.4308;-.5252,-2.178,-1.0875;1.8096,-.0223,1.8881;-1.0467,2.3978,-.0021;3.8047,-.0267,-2.2692;.7453,.5634,-2.0574;1.2225,1.1462,-1.4167;1.9889,2.1131,-.2067;2.3038,1.4015,.3926;.4177,-.1722,-1.5046;1.1618,2.4155,.2077;-.6432,2.5604,.8764;-.5826,1.6791,1.2627;2.6816,.0605,1.4884;2.7331,-.714,.8828;3.1984,-.6922,-2.609;2.3255,-.2545,-2.5653;-3.6146,1.617,1.5947;-3.3794,.7975,1.1484;-2.81,2.1418,1.5308;-1.7016,1.909,-1.6192;-2.2652,1.1915,-1.3113;-.8815,1.4605,-1.9022;2.6142,-2.0598,-.2312;2.8917,-1.6459,-1.0728;1.6437,-2.025,-.2653; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229264/Gau-8141.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229264/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 acidity/ CONF37 water 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 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R32 1 1 1 1 2 5 5 5 7 8 8 9 10 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 25 25 28 28 2 3 4 5 23 6 14 30 18 16 25 20 11 14 21 27 12 13 15 18 16 17 19 28 21 29 23 24 26 27 29 30 1.4178 1.4104 1.3999 1.4488 2.1248 0.9635 1.8541 1.9271 0.9628 0.9802 1.8119 0.9622 0.9889 0.9768 1.8503 1.8643 1.7281 0.9822 0.9733 1.7725 1.9304 0.9642 0.9844 1.7512 0.9775 1.834 0.9624 0.9627 0.9629 0.9766 0.9781 0.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 14 11 11 11 14 14 11 11 13 12 8 8 15 7 7 13 9 9 21 23 8 8 26 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 25 25 25 28 28 28 3 4 5 4 5 5 23 6 14 30 14 30 30 14 21 27 21 27 13 15 15 16 15 17 17 13 19 19 21 29 29 24 26 27 27 29 30 30 108.3382 107.7221 111.3302 109.0549 108.1984 112.1139 122.4519 111.7777 123.9667 127.6372 101.6274 101.8291 84.5429 103.8259 91.5036 94.7943 96.2506 91.2936 99.4384 95.4577 103.7559 164.8933 93.5543 103.4999 90.6499 97.3956 103.6007 103.0654 103.7261 99.746 92.6396 103.2502 97.3065 94.5262 103.9989 101.7057 93.5886 103.7683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 21 10 12 5 18 10 2 10 20 5 16 21 10 12 5 18 10 2 10 20 5 8 10 11 13 14 19 21 23 27 29 30 8 10 11 13 14 19 21 23 27 29 30 25 27 12 18 10 28 20 22 25 28 28 25 27 12 18 10 28 20 22 25 28 28 1 11 1 1 7 1 18 8 1 6 7 1 11 1 1 7 1 18 8 1 6 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.2979 175.9067 173.7561 179.3524 173.2014 166.631 166.8497 171.2094 174.0015 173.7005 183.1536 170.6671 180.3756 181.6754 180.971 178.0042 179.2547 185.4502 171.6201 186.7148 191.0839 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 6 30 30 30 1 1 6 6 14 14 14 14 21 21 27 27 11 11 14 14 11 11 14 14 11 11 15 15 15 15 17 17 11 13 12 12 7 7 13 13 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 15 15 18 18 18 18 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 22 10 10 10 10 10 10 10 10 10 28 28 28 28 28 28 12 12 12 12 12 12 20 20 20 20 25 25 25 25 18 18 18 18 25 25 25 25 15 15 16 16 28 28 28 28 28 28 28 28 23 23 23 6 14 30 6 14 30 6 14 30 24 11 21 27 11 21 27 11 21 27 19 29 19 29 19 29 13 15 13 15 13 15 9 29 9 29 8 26 8 26 7 19 7 19 26 27 26 27 16 16 8 17 29 30 29 30 19 30 19 30 -16.4168 101.4228 -135.2751 -64.0879 57.9737 169.9786 176.9702 -60.9682 51.0368 56.6696 178.7312 -69.2638 54.9884 63.7923 156.9653 -31.3313 -169.6354 -76.4624 95.241 -68.6359 24.5371 -163.7595 -49.7637 -151.3716 176.3627 74.7548 76.6351 -24.9728 33.0006 -71.659 -63.9459 -168.6055 125.1143 20.4547 -18.2537 80.8787 -121.9957 -22.8633 -24.2713 -121.1909 79.5243 -17.3953 -80.0547 25.1993 16.904 122.158 127.0821 22.6661 36.153 -68.2631 31.1614 -69.9659 -56.5951 46.9737 129.6509 25.3358 30.0047 -74.3104 32.214 127.3167 -71.6606 23.4421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1055.6107151775 30 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= 388 RedAO= T EigKep= 1.18D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00298 0.00335 0.00356 0.00456 0.00495 0.00599 0.00663 0.00748 0.00804 0.00960 0.01121 0.01210 0.01293 0.01762 0.01829 0.02236 0.02445 0.02518 0.03004 0.03240 0.03428 0.03737 0.03891 0.04031 0.04233 0.04545 0.04602 0.04791 0.05122 0.05223 0.05302 0.05649 0.05748 0.05800 0.06021 0.06119 0.06287 0.06505 0.06670 0.06712 0.06913 0.07207 0.07523 0.07603 0.07652 0.08016 0.08095 0.08630 0.09118 0.09265 0.09773 0.10112 0.10763 0.12020 0.13435 0.16064 0.17265 0.18844 0.22957 0.26264 0.34021 0.38919 0.41629 0.42738 0.45615 0.46443 0.48246 0.48851 0.49227 0.49764 0.50656 0.50886 0.51312 0.53094 0.54638 0.54656 0.54740 0.54906 0.55001 0.56099 0.58718 0.62240 0.83081 -8.67173904e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A55 A56 A57 A58 A59 A60 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 2.72643 2.70596 2.66423 2.71830 3.69658 1.82419 3.46377 3.51914 1.83281 1.85467 3.50763 1.82386 1.86159 1.85378 3.42999 3.54416 3.39901 1.85552 1.84469 3.46138 3.66468 1.83435 1.85737 3.43652 1.85748 3.51885 1.83164 1.83396 1.83314 1.85005 1.84982 1.84786 1.87250 1.87493 1.94852 1.89639 1.89085 1.97735 2.08896 1.95252 2.05890 2.18780 1.91289 1.87082 1.41195 1.82567 1.68352 1.65481 1.70515 1.53961 1.67430 1.67102 1.81222 2.85154 1.62849 1.79586 1.52066 1.63311 1.79432 1.80777 1.83189 1.90871 1.57836 1.79463 1.60525 1.66835 1.80410 1.83945 1.58489 1.81289 2.90596 3.33833 3.07875 2.96893 3.15557 2.91461 2.97874 2.86306 2.90343 2.99144 3.06334 3.16698 2.98237 3.14886 3.15237 3.18330 3.12917 3.01217 3.16274 3.02374 3.23896 3.27718 -0.53090 1.50532 -2.60003 -1.09918 1.14342 2.87195 3.12585 -0.91473 0.81379 1.02034 -3.02024 -1.29171 1.09515 0.93279 2.66493 -0.70969 -3.09980 -1.36767 1.54090 -1.26054 0.47159 -2.90303 -0.67509 -2.51059 -3.06940 1.37828 1.34926 -0.48624 0.56625 -1.25595 -1.17391 -2.99611 2.11985 0.29765 -0.51749 1.36887 -2.35248 -0.46612 -0.30649 -1.90945 1.51611 -0.08685 -1.24486 0.55712 0.43230 2.23428 2.09521 0.29269 0.57159 -1.23092 0.66894 -1.03395 -1.14324 0.65031 2.09119 0.28709 0.43860 -1.36549 0.75915 2.37681 -1.07133 0.54632 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00001 0.00016 -0.00014 -0.00020 -0.00000 -0.00005 0.00030 0.00000 -0.00000 0.00021 0.00001 -0.00002 0.00001 -0.00015 -0.00002 0.00009 0.00001 -0.00003 -0.00008 0.00019 0.00000 0.00000 0.00013 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00006 -0.00009 0.00007 -0.00008 0.00004 0.00000 0.00008 0.00010 0.00002 0.00002 -0.00025 0.00004 0.00001 -0.00002 -0.00002 -0.00014 -0.00004 0.00028 0.00049 0.00015 0.00010 -0.00024 -0.00004 -0.00000 -0.00018 -0.00014 0.00006 -0.00021 0.00002 0.00056 0.00012 -0.00002 0.00016 -0.00004 0.00005 -0.00008 -0.00008 0.00000 0.00015 -0.00016 -0.00026 -0.00008 0.00002 0.00012 -0.00022 0.00050 -0.00010 -0.00019 -0.00006 0.00004 -0.00020 -0.00014 -0.00022 0.00012 0.00003 0.00005 0.00011 0.00023 -0.00048 0.00009 0.00045 0.00035 0.00033 0.00039 0.00013 0.00018 0.00025 -0.00001 0.00004 0.00032 0.00006 0.00010 -0.00058 0.00011 0.00010 0.00021 -0.00000 -0.00002 0.00009 0.00006 0.00005 0.00016 0.00024 0.00034 -0.00003 0.00007 0.00026 0.00036 -0.00030 -0.00046 -0.00022 -0.00038 -0.00005 -0.00021 -0.00080 -0.00020 -0.00075 -0.00016 -0.00020 -0.00036 -0.00021 -0.00038 0.00005 0.00006 0.00028 0.00029 -0.00001 -0.00007 0.00017 0.00011 0.00075 0.00019 -0.00047 -0.00047 -0.00029 -0.00029 -0.00016 -0.00015 0.00015 0.00009 0.00002 -0.00004 -0.00007 0.00003 -0.00001 0.00005 0.00000 -0.00000 -0.00007 -0.00001 0.00001 -0.00000 -0.00005 0.00001 0.00002 -0.00000 0.00005 -0.00014 -0.00013 -0.00000 0.00001 0.00005 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00007 -0.00004 0.00000 -0.00005 0.00006 0.00007 0.00008 0.00011 -0.00001 -0.00018 -0.00010 0.00005 -0.00005 -0.00013 -0.00002 -0.00003 -0.00002 0.00011 0.00005 -0.00002 -0.00005 0.00000 0.00000 0.00005 0.00007 -0.00003 -0.00005 0.00000 0.00007 0.00008 0.00004 0.00013 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00019 -0.00015 0.00005 -0.00021 -0.00000 -0.00016 0.00004 -0.00012 0.00014 0.00003 -0.00004 0.00005 0.00011 0.00009 -0.00013 0.00003 0.00022 -0.00003 0.00026 0.00011 0.00024 0.00001 -0.00002 -0.00001 0.00009 0.00004 -0.00005 0.00010 0.00015 0.00006 0.00021 0.00014 0.00005 0.00020 -0.00021 0.00007 -0.00009 0.00009 0.00010 -0.00006 0.00013 0.00003 -0.00013 0.00005 -0.00027 -0.00023 -0.00027 -0.00024 -0.00010 -0.00007 -0.00002 -0.00003 0.00004 0.00003 -0.00006 -0.00006 -0.00001 0.00009 0.00006 0.00015 0.00009 -0.00005 0.00004 -0.00010 0.00020 0.00016 0.00024 0.00021 0.00008 0.00008 0.00003 0.00004 0.00002 -0.00011 -0.00018 -0.00017 -0.00002 -0.00001 -0.00006 -0.00006 -0.00000 -0.00002 -0.00002 -0.00004 0.00005 0.00004 0.00016 -0.00009 -0.00020 -0.00000 -0.00012 0.00029 0.00001 -0.00001 0.00015 0.00001 0.00000 0.00000 -0.00010 -0.00016 -0.00004 0.00000 -0.00002 -0.00003 0.00019 0.00002 0.00001 0.00012 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00007 -0.00001 0.00006 0.00014 0.00018 0.00013 0.00001 -0.00044 -0.00006 0.00006 -0.00008 -0.00015 -0.00016 -0.00007 0.00025 0.00060 0.00020 0.00008 -0.00030 -0.00004 0.00000 -0.00012 -0.00008 0.00003 -0.00027 0.00003 0.00063 0.00020 0.00001 0.00029 -0.00009 0.00004 -0.00010 -0.00007 0.00001 -0.00004 -0.00032 -0.00021 -0.00029 0.00002 -0.00003 -0.00018 0.00038 0.00004 -0.00016 -0.00010 0.00009 -0.00009 -0.00006 -0.00035 0.00015 0.00024 0.00002 0.00037 0.00035 -0.00024 0.00010 0.00043 0.00034 0.00041 0.00043 0.00008 0.00028 0.00040 0.00005 0.00025 0.00046 0.00011 0.00031 -0.00079 0.00018 0.00001 0.00030 0.00009 -0.00008 0.00021 0.00009 -0.00008 0.00021 -0.00002 0.00011 -0.00030 -0.00016 0.00016 0.00029 -0.00032 -0.00048 -0.00018 -0.00034 -0.00011 -0.00027 -0.00081 -0.00012 -0.00070 -0.00001 -0.00011 -0.00041 -0.00018 -0.00048 0.00025 0.00023 0.00052 0.00050 0.00007 0.00001 0.00020 0.00015 0.00077 0.00008 -0.00064 -0.00065 -0.00031 -0.00030 -0.00022 -0.00021 0.00015 0.00006 0.00000 -0.00008 2.72649 2.70600 2.66438 2.71822 3.69638 1.82418 3.46365 3.51942 1.83281 1.85466 3.50778 1.82387 1.86159 1.85378 3.42989 3.54400 3.39897 1.85552 1.84467 3.46135 3.66488 1.83437 1.85738 3.43664 1.85751 3.51881 1.83165 1.83397 1.83314 1.85007 1.84983 1.84785 1.87252 1.87491 1.94855 1.89632 1.89084 1.97741 2.08910 1.95270 2.05903 2.18781 1.91245 1.87076 1.41201 1.82559 1.68336 1.65465 1.70508 1.53987 1.67490 1.67123 1.81230 2.85124 1.62845 1.79586 1.52054 1.63304 1.79435 1.80750 1.83192 1.90933 1.57857 1.79464 1.60554 1.66826 1.80413 1.83934 1.58482 1.81290 2.90592 3.33801 3.07854 2.96864 3.15559 2.91458 2.97856 2.86344 2.90347 2.99128 3.06324 3.16707 2.98229 3.14880 3.15202 3.18345 3.12942 3.01219 3.16312 3.02409 3.23872 3.27728 -0.53047 1.50566 -2.59961 -1.09875 1.14350 2.87223 3.12625 -0.91468 0.81404 1.02080 -3.02013 -1.29140 1.09436 0.93297 2.66494 -0.70939 -3.09971 -1.36774 1.54111 -1.26045 0.47151 -2.90282 -0.67511 -2.51048 -3.06970 1.37812 1.34942 -0.48595 0.56593 -1.25644 -1.17409 -2.99646 2.11975 0.29738 -0.51830 1.36875 -2.35318 -0.46613 -0.30660 -1.90986 1.51594 -0.08733 -1.24461 0.55734 0.43282 2.23478 2.09528 0.29271 0.57180 -1.23077 0.66971 -1.03386 -1.14389 0.64967 2.09087 0.28679 0.43838 -1.36570 0.75930 2.37687 -1.07132 0.54624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001255 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.137733e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 8 8 9 10 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 25 25 28 28 2 3 4 5 23 6 14 30 18 16 25 20 11 14 21 27 12 13 15 18 16 17 19 28 21 29 23 24 26 27 29 30 1.4428 1.4319 1.4098 1.4385 1.9561 0.9653 1.8329 1.8622 0.9699 0.9814 1.8562 0.9651 0.9851 0.981 1.8151 1.8755 1.7987 0.9819 0.9762 1.8317 1.9393 0.9707 0.9829 1.8185 0.9829 1.8621 0.9693 0.9705 0.9701 0.979 0.9789 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 14 11 11 11 14 14 11 11 13 12 8 8 15 7 7 13 9 9 21 23 8 8 26 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 25 25 25 28 28 28 3 4 5 4 5 5 23 6 14 30 14 30 30 14 21 27 21 27 13 15 15 16 15 17 17 13 19 19 21 29 29 24 26 27 27 29 30 30 107.2863 107.4258 111.6419 108.6552 108.3376 113.2939 119.6884 111.8711 117.9662 125.3518 109.6005 107.1899 80.8988 104.6029 96.4583 94.8137 97.698 88.2133 95.9304 95.7426 103.8325 163.3811 93.3055 102.8953 87.1275 93.5705 102.8069 103.5774 104.9598 109.3609 90.4337 102.8246 91.9743 95.5893 103.3672 105.3925 90.8076 103.8707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 21 10 12 5 18 10 2 10 20 5 16 21 10 12 5 18 10 2 10 20 8 10 11 13 14 19 21 23 27 29 30 8 10 11 13 14 19 21 23 27 29 25 27 12 18 10 28 20 22 25 28 28 25 27 12 18 10 28 20 22 25 28 1 11 1 1 7 1 18 8 1 6 7 1 11 1 1 7 1 18 8 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.4991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 191.272 176.3991 170.1073 180.8008 166.9948 170.6693 164.0413 166.3542 171.3968 175.5165 181.4546 170.8775 180.4163 180.6175 182.3895 179.2885 172.5846 181.2119 173.2477 185.5786 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 6 30 30 30 1 1 6 6 14 14 14 14 21 21 27 27 11 11 14 14 11 11 14 14 11 11 15 15 15 15 17 17 11 13 12 12 7 7 13 13 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 15 15 18 18 18 18 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 22 10 10 10 10 10 10 10 10 10 28 28 28 28 28 28 12 12 12 12 12 12 20 20 20 20 25 25 25 25 18 18 18 18 25 25 25 25 15 15 16 16 28 28 28 28 28 28 28 23 23 23 6 14 30 6 14 30 6 14 30 24 11 21 27 11 21 27 11 21 27 19 29 19 29 19 29 13 15 13 15 13 15 9 29 9 29 8 26 8 26 7 19 7 19 26 27 26 27 16 16 8 17 29 30 29 30 19 30 19 -30.4181 86.2485 -148.9706 -62.9784 65.5133 164.5506 179.098 -52.4103 46.627 58.4614 -173.0469 -74.0096 62.7474 53.445 152.6892 -40.6624 -177.6057 -78.3615 88.2869 -72.2239 27.0204 -166.3313 -38.6798 -143.8463 -175.8638 78.9696 77.3072 -27.8594 32.4438 -71.9609 -67.2601 -171.6647 121.4587 17.054 -29.6501 78.4303 -134.7873 -26.7069 -17.5608 -109.4035 86.8668 -4.9759 -71.3252 31.9204 24.7692 128.0148 120.0466 16.7701 32.75 -70.5266 38.3273 -59.2408 -65.5031 37.2603 119.8161 16.4491 25.1302 -78.2368 43.4963 136.1809 -61.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0330883845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1795,-1.3599,.6347;-2.3831,-.7903,.1479;-.6232,-.4776,1.5841;-1.504,-2.5661,1.2668;-.2153,-1.5447,-.4308;-.5252,-2.178,-1.0875;1.8096,-.0223,1.8881;-1.0467,2.3978,-.0021;3.8047,-.0267,-2.2692;.7453,.5634,-2.0574;1.2225,1.1462,-1.4167;1.9889,2.1131,-.2067;2.3038,1.4015,.3926;.4177,-.1722,-1.5046;1.1618,2.4155,.2077;-.6432,2.5604,.8764;-.5826,1.6791,1.2627;2.6816,.0605,1.4884;2.7331,-.714,.8828;3.1984,-.6922,-2.609;2.3255,-.2545,-2.5653;-3.6146,1.617,1.5947;-3.3794,.7975,1.1485;-2.81,2.1418,1.5308;-1.7016,1.909,-1.6192;-2.2652,1.1915,-1.3113;-.8815,1.4605,-1.9022;2.6142,-2.0598,-.2312;2.8917,-1.6459,-1.0728;1.6437,-2.025,-.2653; 0.000000 1.417792 0.000000 1.410392 2.292950 0.000000 1.399894 2.275558 2.288687 0.000000 1.448846 2.367205 2.316189 2.363453 0.000000 2.015756 2.627497 3.168278 2.579070 0.963487 0.000000 3.506452 4.604065 2.493723 4.223408 3.434375 4.353394 0.000000 3.813662 3.460217 3.311126 5.143924 4.052016 4.731592 4.193831 0.000000 5.920543 6.686935 5.887117 6.865482 4.673810 4.977167 4.611232 5.878282 0.000000 3.827756 4.059953 4.027065 5.089585 2.830711 3.173313 4.128285 3.286449 3.122983 0.000000 4.032174 4.381626 3.879189 5.330669 3.206257 3.769943 3.554060 2.952454 2.961445 0.988880 0.000000 4.775862 5.260272 4.091723 6.022189 4.276476 5.050691 2.996695 3.055757 3.482800 2.715371 1.728109 0.000000 4.451699 5.179911 3.676747 5.568266 3.962790 4.796457 2.123171 3.517712 3.373056 3.022216 2.123155 0.982208 0.000000 2.922041 3.310194 3.273651 4.135743 1.854053 2.255190 3.670188 3.317695 3.475318 0.976779 1.547137 3.062031 3.103765 0.000000 4.462976 4.779934 3.667583 5.748464 4.241157 5.061946 3.030869 2.218510 4.368564 2.955426 2.062408 0.973259 1.538372 3.190940 0.000000 3.964192 3.845143 3.119424 5.212881 4.329384 5.130532 3.702761 0.980205 6.030913 3.810901 3.277047 2.881195 3.203486 3.776452 1.930382 0.000000 3.160119 3.253133 2.180908 4.344034 3.660007 4.517011 3.001397 1.526987 5.884925 3.745821 3.274351 2.993321 3.027441 3.476462 2.167542 0.964177 0.000000 4.201708 5.307734 3.349719 4.946444 3.827705 4.682810 0.962768 4.645897 3.922798 4.071177 3.427338 2.750670 1.772461 3.759940 3.081514 4.204569 3.650387 0.000000 3.973356 5.169334 3.436985 4.640183 3.332947 4.079423 1.530292 4.975249 3.399392 3.771991 3.321072 3.119799 2.213515 3.369637 3.566262 4.703315 4.106666 0.984439 0.000000 5.489399 6.226038 5.677392 6.375436 4.138177 4.288048 4.754036 5.862143 0.962244 2.810401 2.950454 3.886310 3.767354 3.036843 4.662511 6.122488 5.908336 4.197817 3.522705 0.000000 4.873052 5.460695 5.095279 5.890104 3.560339 3.742920 4.489147 4.997611 1.525717 1.850331 2.120762 3.358840 3.389946 2.184350 4.021503 5.346174 5.181581 4.081427 3.502375 0.977509 0.000000 3.964028 3.066780 3.651828 4.696867 5.065043 5.580378 5.674119 3.123068 8.525122 5.784184 5.717312 5.906795 6.043104 5.391313 5.037402 3.199180 3.050775 6.486583 6.799536 8.331873 7.489465 0.000000 3.123773 2.124811 3.067934 3.852884 4.241672 4.690352 5.305232 3.053968 7.998231 5.229331 5.280097 5.690907 5.765031 4.732551 4.911836 3.266285 2.934757 6.115105 6.302246 7.720440 6.887968 0.962358 0.000000 3.965295 3.269848 3.412655 4.892802 4.916376 5.544004 5.113918 2.350434 7.930752 5.292131 5.093129 5.103845 5.291019 4.998608 4.195347 2.301813 2.290745 5.872921 6.269094 7.827505 6.992337 0.962699 1.509179 0.000000 4.004858 3.297520 4.137663 5.328693 3.943373 4.286051 5.325439 1.811935 5.872787 2.826720 3.028828 3.956910 4.510968 2.972589 3.434206 2.787898 3.100121 5.682145 5.727773 5.635283 4.668342 3.751512 3.422060 3.347387 0.000000 3.387569 2.463942 3.723621 4.620163 3.530530 3.798839 5.321043 2.157318 6.264597 3.164525 3.489577 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0.3173826 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.20D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 -1.39962030e+00 -7.83464084e-02 -1.05395161e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.006200968 0.001140010 -0.006555371 -0.009356022 0.006770078 -0.003312558 0.005056849 0.007228297 0.004836488 -0.002566981 -0.010121611 0.005450531 0.004166555 0.000268496 -0.001904208 -0.001192212 -0.000935946 -0.000232345 -0.004290118 -0.000209263 0.002236198 -0.001147395 0.000428362 -0.001893492 0.003178129 0.002332022 0.000481492 0.000265456 0.001268797 -0.001811951 0.000153155 -0.000017160 -0.000662299 0.001886584 0.001736338 -0.001435166 0.001090274 -0.000756643 0.000988672 -0.001742110 -0.003052414 0.002340361 -0.002810294 0.001510441 0.001170839 0.000469399 0.002657500 0.000877822 0.000319624 -0.004986182 0.002409159 0.002602016 0.001444094 0.000444237 0.000469540 -0.001551523 -0.000901748 0.000567404 -0.003097583 -0.001083026 -0.003275619 0.001661870 0.000240184 -0.004630594 0.001257046 0.002088707 0.002149838 -0.006138592 -0.002926974 0.004560278 0.003651715 -0.000399009 -0.000699416 0.003410953 0.000052920 -0.002704162 -0.003656719 0.001529393 0.003367064 -0.001523603 -0.001494126 0.002931971 -0.001845757 0.001631074 0.000656952 0.000301807 -0.002087146 -0.005677134 0.000825169 -0.000078658 0.010121611 0.003114335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59494134563 -1012.59494171448 -0.000000368859 -1012.59494171269 0.000000001798 -1012.59494171981 -0.000000007120 -1012.59494171991 -0.000000000106 -1012.59494172 5 1.009307848240e+03 -4.563491733249e+03 1.467326069310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43378.500S Tue Aug 1 19:25:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 1.041125 -0.487087 -0.505074 -0.446955 -0.861469 0.311955 0.289188 0.384222 0.308063 -0.891047 0.452329 -0.824808 0.419452 0.437438 0.377291 -0.690799 0.308416 -0.690024 0.399717 -0.707460 0.400939 -0.673534 0.331751 0.321027 -0.716342 0.311795 0.405400 -0.778377 0.403837 0.369031 -1.00000 -24.65059 -24.64652 -24.63756 -19.12180 -19.12123 -19.12079 -19.11947 -19.11775 -19.11658 -19.11571 -19.11400 -19.11236 -6.85596 -1.19881 -1.15817 -1.15113 -1.02313 -1.01660 -1.01080 -1.00847 -1.00626 -1.00362 -1.00100 -0.99135 -0.98992 -0.57884 -0.53745 -0.53128 -0.52994 -0.52849 -0.52360 -0.52228 -0.51957 -0.51871 -0.51485 -0.49846 -0.49352 -0.43966 -0.43170 -0.41835 -0.41494 -0.41317 -0.40487 -0.40330 -0.40071 -0.39707 -0.39583 -0.39122 -0.38261 -0.38136 -0.36997 -0.35467 -0.32444 -0.32113 -0.32025 -0.31959 -0.31775 -0.31630 -0.31497 -0.31352 -0.31064 -0.00375 0.02396 0.02672 0.03231 0.05663 0.07320 0.08234 0.08515 0.09000 0.11043 0.11598 0.12721 0.12972 0.13345 0.13507 0.14119 0.14803 0.15687 0.16277 0.16666 0.17079 0.17253 0.17694 0.18855 0.19403 0.19922 0.20366 0.21183 0.21355 0.21559 0.22063 0.22713 0.23418 0.23502 0.23944 0.23955 0.24482 0.25004 0.25396 0.25659 0.26248 0.26800 0.27067 0.27542 0.27840 0.28139 0.28453 0.29451 0.29562 0.29808 0.30462 0.31592 0.32487 0.33107 0.34653 0.34847 0.36315 0.38919 0.39884 0.40516 0.41176 0.42334 0.44250 0.44834 0.46511 0.48120 0.48419 0.49130 0.50081 0.52082 0.52679 0.52803 0.53357 0.54206 0.54671 0.55762 0.56195 0.56898 0.57232 0.58699 0.59178 0.59257 0.60772 0.62896 0.64498 0.65194 0.65872 0.67200 0.67529 0.68976 0.69654 0.71596 0.74466 0.76574 0.93038 0.95348 0.96400 0.97028 0.97635 0.98845 0.99827 1.00602 1.01354 1.01753 1.02101 1.03242 1.03842 1.04788 1.05312 1.05883 1.06237 1.07954 1.08539 1.09340 1.10264 1.10729 1.11458 1.13197 1.13649 1.15877 1.16254 1.19583 1.21178 1.24553 1.24886 1.26312 1.27193 1.27619 1.29090 1.30402 1.30965 1.31444 1.33412 1.34444 1.35607 1.36477 1.37212 1.37696 1.38373 1.39897 1.40257 1.40496 1.42078 1.43319 1.44543 1.44691 1.45650 1.46932 1.47699 1.48052 1.49109 1.49595 1.51314 1.51633 1.52535 1.53786 1.55360 1.56146 1.56781 1.57885 1.59847 1.60170 1.62084 1.63970 1.65269 1.66349 1.67429 1.69273 1.70266 1.73021 1.73666 1.75862 1.76369 1.77335 1.79907 1.81142 1.83951 1.85573 2.02042 2.03814 2.04841 2.07711 2.13830 2.15426 2.17599 2.18942 2.20554 2.24664 2.25865 2.28127 2.28927 2.29827 2.32394 2.33914 2.36358 2.38021 2.38659 2.40933 2.46182 2.47274 2.50452 2.54406 2.58905 2.65708 2.67062 2.69493 2.71002 2.71300 2.72189 2.74536 2.75547 2.76276 2.77262 2.79520 2.80707 2.81495 2.83207 2.85605 3.07199 3.08412 3.09622 3.10838 3.11157 3.12440 3.12508 3.13360 3.13781 3.14225 3.14948 3.15396 3.15746 3.16785 3.17331 3.18792 3.19401 3.21317 3.24039 3.31464 3.33243 3.34525 3.35701 3.36341 3.36655 3.38386 3.42431 3.53251 3.66535 3.69313 3.70668 3.72236 3.74987 3.75888 3.77900 3.80523 3.80842 3.81889 3.82714 3.84679 3.85228 3.86831 3.88336 3.89152 3.91563 3.92562 3.92908 3.93721 3.94003 3.94623 3.95725 3.96405 3.97541 3.98872 4.09930 4.21177 4.23549 4.36402 4.64953 4.66456 4.95750 5.02669 5.04330 5.04638 5.05796 5.07181 5.11361 5.12023 5.22052 5.32901 5.35838 5.36624 5.37569 5.41495 5.43128 5.45049 5.47154 5.51086 5.58242 5.67274 5.68120 5.68794 5.69627 5.70692 5.73732 5.75000 5.82023 6.33666 6.35285 6.40377 6.42193 6.44404 6.51753 6.53842 6.63544 6.66012 14.56102 49.87738 49.88292 49.91738 49.92265 49.93666 49.94447 49.95910 49.96534 49.98580 66.84216 66.85861 66.86210 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 29 30 B F F F O 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 1.051823 -0.487295 -0.513416 -0.434490 -0.832617 0.329325 0.293531 0.376358 0.313514 -0.872383 0.445693 -0.800618 0.396338 0.425267 0.370770 -0.694677 0.316862 -0.685296 0.375699 -0.728374 0.408905 -0.688340 0.323527 0.328438 -0.728815 0.316779 0.396712 -0.768818 0.394346 0.371250 -1.00000 -1.78992923e+00 6.36259652e-02 -1.27235229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5495 0.1617 -3.2340 5.5842 -137.0960 -114.5007 -104.1517 8.1706 1.3491 -7.0243 -18.5132 4.0821 14.4311 8.1706 1.3491 -7.0243 -118.8916 11.8223 -19.7809 -8.0401 -23.5852 6.4254 27.2862 33.3825 -21.2745 -3.5181 -3286.1422 -1483.9712 -943.2640 282.7033 -159.7736 2.8718 -3.3176 49.4998 -54.3379 -727.8254 -696.2246 -386.5389 -15.1234 44.9189 15.9252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5949417 9.734E-9 1.199E-5 -7.8657175,1.7049705,6.160747,11.2841054,6.0876205,2.5126038 C01 [X(B1F3H17O9)] 1.0684167 -0.7217052 -1.7788768 -0.000024682 -0.000011055 -0.000018022 0.000011887 0.000010259 0.000009831 0.000004983 0.000023225 0.000007303 -0.000011147 -0.000010436 0.000029700 -0.000019377 0.000013184 0.000000661 0.000009696 0.000010407 -0.000013263 -0.000008720 -0.000000078 -0.000002671 0.000014517 0.000012950 0.000005432 0.000006182 -0.000005090 -0.000009270 -0.000004801 -0.000013609 -0.000018094 0.000002881 0.000009392 0.000003605 -0.000004718 -0.000039413 -0.000004821 0.000008958 0.000008452 0.000003403 0.000004832 -0.000006060 0.000003652 0.000004975 0.000019608 -0.000006839 0.000003541 0.000011603 -0.000014789 0.000001239 -0.000008721 0.000004175 0.000010914 -0.000005999 0.000013576 -0.000004392 -0.000000177 -0.000002519 0.000004218 -0.000024368 0.000020946 -0.000016388 0.000004824 0.000000849 -0.000009387 0.000010061 0.000004201 -0.000003522 -0.000001296 -0.000011967 0.000026087 0.000020093 -0.000001494 -0.000014271 0.000007982 -0.000004057 -0.000002990 -0.000004963 -0.000008474 0.000022838 0.000002929 0.000007612 -0.000004465 -0.000018890 0.000006282 -0.000001366 -0.000004537 -0.000009054 -0.000007522 -0.000010279 0.000004107 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1063,-1.2102,.5753;-2.3172,-.5893,.0961;-.4444,-.2589,1.4163;-1.4824,-2.3201,1.359;-.2211,-1.5512,-.5061;-.6134,-2.2035,-1.0998;1.4641,-.0908,1.749;-1.1081,2.4,-.0136;3.9377,-.1581,-2.5772;.8543,.565,-2.0162;1.2673,1.1651,-1.3529;1.9524,2.2154,-.0635;2.2163,1.4828,.5346;.5032,-.1833,-1.4879;1.0916,2.5081,.2917;-.7531,2.5565,.8879;-.6163,1.6569,1.2261;2.4173,.0047,1.5975;2.6094,-.7157,.9571;3.2011,-.7699,-2.6978;2.3941,-.225,-2.5634;-3.482,1.5521,1.6673;-3.2304,.7376,1.206;-2.7019,2.117,1.5482;-1.7164,1.6826,-1.6138;-2.0991,.9139,-1.1625;-.8419,1.3582,-1.9114;2.554,-2.0625,-.2637;2.8773,-1.6689,-1.0996;1.5815,-1.9831,-.3278; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF37 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1063,-1.2102,.5753;-2.3172,-.5893,.0961;-.4444,-.2589,1.4163;-1.4824,-2.3201,1.359;-.2211,-1.5512,-.5061;-.6134,-2.2035,-1.0998;1.4641,-.0908,1.749;-1.1081,2.4,-.0136;3.9377,-.1581,-2.5772;.8543,.565,-2.0162;1.2673,1.1651,-1.3529;1.9524,2.2154,-.0635;2.2163,1.4828,.5346;.5032,-.1833,-1.4879;1.0916,2.5081,.2917;-.7531,2.5565,.8879;-.6163,1.6569,1.2261;2.4173,.0047,1.5975;2.6094,-.7157,.9571;3.2011,-.7699,-2.6978;2.3941,-.225,-2.5634;-3.482,1.5521,1.6673;-3.2304,.7376,1.206;-2.7019,2.117,1.5482;-1.7164,1.6826,-1.6138;-2.0991,.9139,-1.1625;-.8419,1.3582,-1.9114;2.554,-2.0625,-.2637;2.8773,-1.6689,-1.0996;1.5815,-1.9831,-.3278; Optimization acidity/ CONF37 water 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF37/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 R32 1 1 1 1 2 5 5 5 7 8 8 9 10 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 25 25 28 28 2 3 4 5 23 6 14 30 18 16 25 20 11 14 21 27 12 13 15 18 16 17 19 28 21 29 23 24 26 27 29 30 1.4428 1.4319 1.4098 1.4385 1.9561 0.9653 1.8329 1.8622 0.9699 0.9814 1.8562 0.9651 0.9851 0.981 1.8151 1.8755 1.7987 0.9819 0.9762 1.8317 1.9393 0.9707 0.9829 1.8185 0.9829 1.8621 0.9693 0.9705 0.9701 0.979 0.9789 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 14 11 11 11 14 14 11 11 13 12 8 8 15 7 7 13 9 9 21 23 8 8 26 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 25 25 25 28 28 28 3 4 5 4 5 5 23 6 14 30 14 30 30 14 21 27 21 27 13 15 15 16 15 17 17 13 19 19 21 29 29 24 26 27 27 29 30 30 107.2863 107.4258 111.6419 108.6552 108.3376 113.2939 119.6884 111.8711 117.9662 125.3518 109.6005 107.1899 80.8988 104.6029 96.4583 94.8137 97.698 88.2133 95.9304 95.7426 103.8325 163.3811 93.3055 102.8953 87.1275 93.5705 102.8069 103.5774 104.9598 109.3609 90.4337 102.8246 91.9743 95.5893 103.3672 105.3925 90.8076 103.8707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 21 10 12 5 18 10 2 10 20 5 16 21 10 12 5 18 10 2 10 20 5 8 10 11 13 14 19 21 23 27 29 30 8 10 11 13 14 19 21 23 27 29 30 25 27 12 18 10 28 20 22 25 28 28 25 27 12 18 10 28 20 22 25 28 28 1 11 1 1 7 1 18 8 1 6 7 1 11 1 1 7 1 18 8 1 6 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.4991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.272 176.3991 170.1073 180.8008 166.9948 170.6693 164.0413 166.3542 171.3968 175.5165 181.4546 170.8775 180.4163 180.6175 182.3895 179.2885 172.5846 181.2119 173.2477 185.5786 187.7687 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 6 30 30 30 1 1 6 6 14 14 14 14 21 21 27 27 11 11 14 14 11 11 14 14 11 11 15 15 15 15 17 17 11 13 12 12 7 7 13 13 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 15 15 18 18 18 18 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 22 10 10 10 10 10 10 10 10 10 28 28 28 28 28 28 12 12 12 12 12 12 20 20 20 20 25 25 25 25 18 18 18 18 25 25 25 25 15 15 16 16 28 28 28 28 28 28 28 28 23 23 23 6 14 30 6 14 30 6 14 30 24 11 21 27 11 21 27 11 21 27 19 29 19 29 19 29 13 15 13 15 13 15 9 29 9 29 8 26 8 26 7 19 7 19 26 27 26 27 16 16 8 17 29 30 29 30 19 30 19 30 -30.4181 86.2485 -148.9706 -62.9784 65.5133 164.5506 179.098 -52.4103 46.627 58.4614 -173.0469 -74.0096 62.7474 53.445 152.6892 -40.6624 -177.6057 -78.3615 88.2869 -72.2239 27.0204 -166.3313 -38.6798 -143.8463 -175.8638 78.9696 77.3072 -27.8594 32.4438 -71.9609 -67.2601 -171.6647 121.4587 17.054 -29.6501 78.4303 -134.7873 -26.7069 -17.5608 -109.4035 86.8668 -4.9759 -71.3252 31.9204 24.7692 128.0148 120.0466 16.7701 32.75 -70.5266 38.3273 -59.2408 -65.5031 37.2603 119.8161 16.4491 25.1302 -78.2368 43.4963 136.1809 -61.3826 31.302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00095 0.00152 0.00186 0.00221 0.00247 0.00295 0.00324 0.00377 0.00414 0.00465 0.00482 0.00522 0.00556 0.00569 0.00643 0.00734 0.00758 0.00847 0.00860 0.00890 0.00986 0.01066 0.01078 0.01103 0.01113 0.01172 0.01174 0.01198 0.01303 0.01390 0.01469 0.01483 0.01590 0.01643 0.01762 0.01800 0.01920 0.01989 0.02045 0.02145 0.02269 0.02315 0.02898 0.03201 0.03933 0.04279 0.04777 0.05399 0.05478 0.06240 0.06641 0.07162 0.07214 0.07496 0.09001 0.09694 0.13551 0.16540 0.18367 0.19940 0.23028 0.23861 0.29990 0.34401 0.37060 0.40676 0.41143 0.43603 0.44416 0.45275 0.45733 0.45881 0.46501 0.47441 0.49412 0.49818 0.50129 0.50349 0.50899 0.52543 0.52672 0.53389 0.66360 Angle between quadratic step and forces= 67.57 degrees. 1 2 3 0.00068473 0.00000113 0.00000000 0.00000111 0.00000040 0.00000040 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 R32 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 A55 A56 A57 A58 A59 A60 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 2.72643 2.70596 2.66423 2.71830 3.69658 1.82419 3.46377 3.51914 1.83281 1.85467 3.50763 1.82386 1.86159 1.85378 3.42999 3.54416 3.39901 1.85552 1.84469 3.46138 3.66468 1.83435 1.85737 3.43652 1.85748 3.51885 1.83164 1.83396 1.83314 1.85005 1.84982 1.84786 1.87250 1.87493 1.94852 1.89639 1.89085 1.97735 2.08896 1.95252 2.05890 2.18780 1.91289 1.87082 1.41195 1.82567 1.68352 1.65481 1.70515 1.53961 1.67430 1.67102 1.81222 2.85154 1.62849 1.79586 1.52066 1.63311 1.79432 1.80777 1.83189 1.90871 1.57836 1.79463 1.60525 1.66835 1.80410 1.83945 1.58489 1.81289 2.90596 3.33833 3.07875 2.96893 3.15557 2.91461 2.97874 2.86306 2.90343 2.99144 3.06334 3.16698 2.98237 3.14886 3.15237 3.18330 3.12917 3.01217 3.16274 3.02374 3.23896 3.27718 -0.53090 1.50532 -2.60003 -1.09918 1.14342 2.87195 3.12585 -0.91473 0.81379 1.02034 -3.02024 -1.29171 1.09515 0.93279 2.66493 -0.70969 -3.09980 -1.36767 1.54090 -1.26054 0.47159 -2.90303 -0.67509 -2.51059 -3.06940 1.37828 1.34926 -0.48624 0.56625 -1.25595 -1.17391 -2.99611 2.11985 0.29765 -0.51749 1.36887 -2.35248 -0.46612 -0.30649 -1.90945 1.51611 -0.08685 -1.24486 0.55712 0.43230 2.23428 2.09521 0.29269 0.57159 -1.23092 0.66894 -1.03395 -1.14324 0.65031 2.09119 0.28709 0.43860 -1.36549 0.75915 2.37681 -1.07133 0.54632 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00019 0.00007 -0.00000 -0.00010 -0.00001 -0.00073 0.00066 0.00003 -0.00004 0.00059 0.00001 0.00008 0.00004 -0.00027 -0.00038 -0.00107 -0.00004 -0.00001 0.00067 0.00054 0.00004 -0.00002 0.00075 0.00005 -0.00112 0.00002 0.00005 -0.00001 0.00005 0.00006 -0.00002 -0.00003 0.00013 0.00001 -0.00013 -0.00013 0.00013 0.00026 0.00030 0.00071 -0.00038 -0.00127 -0.00017 0.00067 -0.00016 -0.00038 -0.00015 -0.00045 -0.00013 0.00119 0.00060 0.00012 -0.00117 0.00006 -0.00003 -0.00014 -0.00048 -0.00004 -0.00036 0.00009 0.00324 0.00103 0.00005 0.00068 -0.00065 0.00003 -0.00053 -0.00015 -0.00003 -0.00044 -0.00052 -0.00031 -0.00018 0.00006 -0.00006 -0.00024 0.00015 0.00044 -0.00047 -0.00022 -0.00007 0.00078 -0.00040 -0.00053 0.00025 0.00014 -0.00032 0.00096 0.00076 -0.00061 0.00051 0.00102 0.00092 0.00119 0.00119 0.00029 0.00154 0.00131 0.00040 0.00166 0.00148 0.00057 0.00182 -0.00134 0.00010 -0.00041 0.00032 -0.00012 -0.00064 0.00009 0.00001 -0.00051 0.00022 -0.00096 -0.00036 -0.00097 -0.00037 0.00023 0.00083 -0.00073 -0.00104 -0.00006 -0.00037 -0.00088 -0.00119 -0.00379 -0.00017 -0.00352 0.00011 0.00031 -0.00037 0.00014 -0.00054 0.00059 0.00041 0.00137 0.00118 -0.00001 -0.00008 0.00014 0.00007 0.00125 -0.00017 -0.00087 -0.00091 -0.00065 -0.00057 -0.00010 -0.00001 0.00081 0.00057 0.00015 -0.00008 -0.00015 0.00019 0.00007 -0.00000 -0.00010 -0.00001 -0.00073 0.00066 0.00003 -0.00004 0.00059 0.00001 0.00008 0.00004 -0.00027 -0.00038 -0.00107 -0.00004 -0.00001 0.00067 0.00054 0.00004 -0.00002 0.00075 0.00005 -0.00112 0.00002 0.00005 -0.00001 0.00005 0.00006 -0.00002 -0.00003 0.00013 0.00001 -0.00013 -0.00013 0.00013 0.00026 0.00030 0.00071 -0.00038 -0.00127 -0.00017 0.00067 -0.00016 -0.00038 -0.00015 -0.00045 -0.00013 0.00119 0.00060 0.00012 -0.00117 0.00006 -0.00004 -0.00014 -0.00048 -0.00004 -0.00036 0.00009 0.00323 0.00103 0.00005 0.00068 -0.00065 0.00003 -0.00053 -0.00015 -0.00003 -0.00045 -0.00052 -0.00031 -0.00018 0.00006 -0.00006 -0.00024 0.00015 0.00044 -0.00047 -0.00022 -0.00007 0.00078 -0.00040 -0.00053 0.00025 0.00014 -0.00032 0.00096 0.00076 -0.00061 0.00051 0.00102 0.00092 0.00119 0.00119 0.00029 0.00154 0.00131 0.00040 0.00166 0.00148 0.00057 0.00182 -0.00134 0.00010 -0.00041 0.00032 -0.00012 -0.00064 0.00009 0.00001 -0.00051 0.00022 -0.00096 -0.00036 -0.00097 -0.00037 0.00023 0.00083 -0.00073 -0.00104 -0.00006 -0.00037 -0.00088 -0.00119 -0.00379 -0.00017 -0.00352 0.00011 0.00031 -0.00037 0.00014 -0.00054 0.00059 0.00041 0.00137 0.00118 -0.00001 -0.00008 0.00014 0.00007 0.00125 -0.00017 -0.00087 -0.00091 -0.00065 -0.00057 -0.00010 -0.00001 0.00081 0.00057 0.00015 -0.00009 2.72628 2.70614 2.66430 2.71830 3.69648 1.82418 3.46304 3.51980 1.83283 1.85462 3.50822 1.82387 1.86167 1.85382 3.42972 3.54378 3.39794 1.85548 1.84468 3.46205 3.66522 1.83439 1.85735 3.43727 1.85753 3.51773 1.83166 1.83401 1.83313 1.85010 1.84987 1.84784 1.87247 1.87507 1.94853 1.89626 1.89072 1.97749 2.08922 1.95282 2.05961 2.18742 1.91162 1.87064 1.41262 1.82550 1.68314 1.65467 1.70470 1.53949 1.67550 1.67163 1.81234 2.85036 1.62855 1.79583 1.52052 1.63263 1.79428 1.80740 1.83198 1.91194 1.57940 1.79468 1.60594 1.66770 1.80413 1.83891 1.58474 1.81285 2.90551 3.33781 3.07844 2.96875 3.15563 2.91455 2.97850 2.86321 2.90387 2.99097 3.06312 3.16691 2.98316 3.14846 3.15184 3.18355 3.12932 3.01185 3.16371 3.02450 3.23835 3.27770 -0.52988 1.50624 -2.59883 -1.09799 1.14371 2.87349 3.12716 -0.91433 0.81545 1.02182 -3.01967 -1.28989 1.09381 0.93289 2.66452 -0.70937 -3.09993 -1.36830 1.54099 -1.26054 0.47109 -2.90281 -0.67605 -2.51095 -3.07037 1.37791 1.34949 -0.48541 0.56552 -1.25700 -1.17397 -2.99649 2.11897 0.29645 -0.52128 1.36870 -2.35600 -0.46602 -0.30618 -1.90982 1.51625 -0.08739 -1.24427 0.55752 0.43367 2.23546 2.09520 0.29261 0.57174 -1.23085 0.67019 -1.03411 -1.14412 0.64940 2.09054 0.28652 0.43851 -1.36550 0.75996 2.37738 -1.07118 0.54624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.003975 0.000685 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.663086e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.2880318814 30 30 30 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) -0.0347455216 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.442767 0.000000 1.431931 2.315121 0.000000 1.409848 2.299466 2.308596 0.000000 1.438464 2.383603 2.327162 2.379243 0.000000 2.008871 2.634198 3.184501 2.610473 0.965318 0.000000 3.039320 4.156843 1.944541 3.715354 3.171516 4.110397 0.000000 3.657885 3.226446 3.091062 4.929866 4.079350 4.755713 3.990923 0.000000 6.040427 6.815961 5.929651 7.038876 4.850379 5.203757 4.983906 6.210997 0.000000 3.702827 3.981609 3.761288 5.017593 2.813394 3.264761 3.870243 3.350924 3.216370 0.000000 3.872126 4.245743 3.553285 5.202085 3.210968 3.866274 3.352331 2.993571 3.221928 0.985111 0.000000 4.636604 5.110950 3.749174 5.864508 4.371199 5.213824 2.973632 3.066488 3.986671 2.782517 1.798679 0.000000 4.277072 5.003922 3.300014 5.368654 4.028559 4.926180 2.125324 3.491969 3.916446 3.033750 2.136428 0.981898 0.000000 2.811010 3.260243 3.055848 4.075997 1.832949 2.340653 3.377836 3.382842 3.603180 0.980979 1.555650 3.143707 3.130669 0.000000 4.328530 4.609986 3.358510 5.574564 4.340194 5.200208 3.002801 2.223395 4.841467 3.026244 2.130615 0.976167 1.541217 3.279766 0.000000 3.796072 3.601300 2.881087 4.953277 4.370280 5.160244 3.558940 0.981447 6.432757 3.870889 3.322609 2.888184 3.177364 3.837933 1.939267 0.000000 2.980562 3.035679 1.932866 4.072414 3.667225 4.506938 2.767032 1.526669 6.204712 3.723865 3.231273 2.928027 2.921064 3.464911 2.124698 0.970698 0.000000 3.864769 5.002317 2.879498 4.546361 3.715852 4.619188 0.969879 4.556535 4.445923 3.976906 3.372572 2.804028 1.831684 3.635808 3.119256 4.131243 3.474340 0.000000 3.767787 5.002889 3.121694 4.413428 3.294058 4.102501 1.526216 4.946689 3.816580 3.682485 3.267202 3.172503 2.272971 3.270677 3.624823 4.692418 4.013368 0.982879 0.000000 5.427705 6.187926 5.520513 6.387158 4.138279 4.377095 4.822067 5.985163 0.965146 2.784557 3.048298 4.172591 4.061066 3.014324 4.912458 6.289515 5.988201 4.434403 3.702836 0.000000 4.803611 5.422436 4.888379 5.899358 3.582011 3.886104 4.413629 5.065344 1.545141 1.815072 2.160364 3.521375 3.541966 2.175735 4.161498 5.436323 5.192730 4.167343 3.561040 0.982938 0.000000 3.803560 2.900175 3.545433 4.368949 4.998767 5.476374 5.212525 3.029822 8.717426 5.774643 5.641603 5.741851 5.810293 5.371184 4.870715 3.010484 2.901362 6.099335 6.538573 8.313223 7.455616 0.000000 2.950205 1.956144 2.966328 3.525431 4.150385 4.562438 4.797864 2.958871 8.154565 5.205510 5.192295 5.536856 5.538313 4.695263 4.759152 3.089667 2.771038 5.708502 6.023043 7.673073 6.838883 0.969260 0.000000 3.816105 3.095223 3.280035 4.605527 4.881582 5.480906 4.719191 2.249311 8.141228 5.268785 5.007710 4.926459 5.061526 4.978183 4.015237 2.103996 2.159881 5.538144 6.048446 7.823524 6.954100 0.970488 1.516213 0.000000 3.678657 2.906272 3.816914 4.991399 3.730953 4.072169 4.956748 1.856157 6.023745 2.831875 3.039445 4.018370 4.485737 2.902451 3.492425 2.819606 3.045573 5.496876 5.574375 5.600997 4.629995 3.728295 3.337155 3.340355 0.000000 2.918438 1.972654 3.280792 4.146944 3.167659 3.453898 4.709858 2.123767 6.292346 3.094040 3.381070 4.395000 4.671874 2.842851 3.851778 2.951909 2.907860 5.370491 5.414586 5.769212 4.842348 3.213664 2.630752 3.026292 0.970054 0.000000 3.584666 3.162167 3.721060 4.963416 3.290062 3.660126 4.562466 2.181226 5.058440 1.875487 2.190428 3.457991 3.918064 2.089269 3.148693 3.046286 3.159669 4.976659 4.943753 4.636069 3.661097 4.451360 3.975920 4.000456 0.979005 1.529240 0.000000 3.850710 5.101873 3.881460 4.357992 2.832287 3.278966 3.020979 5.778228 3.300595 3.586693 3.641353 4.324663 3.649699 3.039091 4.830900 5.796446 5.109274 2.784945 1.818528 2.831024 2.948079 7.295766 6.592433 6.955285 5.838268 5.596284 5.094009 0.000000 4.345582 5.438588 4.399004 5.047314 3.156921 3.531343 3.549943 5.798184 2.364427 3.150075 3.269205 4.125173 3.611185 2.827347 4.751001 5.914763 5.354930 3.207338 2.282597 1.862096 2.112173 7.646672 6.957787 7.243703 5.709544 5.607043 4.863640 0.978880 0.000000 2.938877 4.162049 3.181005 3.513749 1.862247 2.337170 2.811995 5.152090 3.733912 3.142023 3.325697 4.223087 3.627473 2.397459 4.560049 5.247478 4.527068 2.890725 2.076861 3.116379 2.957934 6.489787 5.736645 6.219113 5.095806 4.757730 4.420973 0.977844 1.540560 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9443,1.5139,-.194;1.9988,.9571,-1.0061;.8842,.7439,1.0118;1.3152,2.8344,.1323;-.3327,1.4275,-.8503;-.3532,1.9426,-1.6665;-.6677,.4144,2.1363;1.5682,-2.0864,-.0256;-4.5153,-1.0231,-.6865;-1.3677,-1.143,-1.3369;-1.3521,-1.5923,-.4603;-1.2432,-2.3391,1.1724;-1.4286,-1.5152,1.6733;-1.0301,-.2396,-1.1577;-.2694,-2.4056,1.1846;1.6211,-2.0408,.9533;1.4144,-1.1106,1.1383;-1.5582,.1532,2.418;-2.1369,.6414,1.7912;-4.0409,-.3725,-1.2185;-3.1388,-.7463,-1.3316;4.1289,-.5029,.3137;3.5414,.1151,-.1471;3.5153,-1.1794,.6419;1.3523,-1.7513,-1.8385;1.6848,-.8449,-1.7447;.3803,-1.6408,-1.7999;-2.8552,1.6038,.4256;-3.3649,.9594,-.1065;-1.9867,1.6427,-.0221; 0.5886969 0.3685713 0.3173826 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= 388 RedAO= T EigKep= 1.20D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59494171997 -1012.59494172 1 1.009307869593e+03 -4.563491718342e+03 1.467326033049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.69D+01 1.02D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.32D+00 1.89D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.85D-02 3.28D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.62D-04 1.31D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.32D-07 4.41D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.90D-10 1.56D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.63D-13 5.49D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 5.37D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.893 0.250 117.332 -0.158 -0.937 115.708 114.982 0.891 110.645 -0.633 -1.579 107.868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18738.600S Tue Aug 1 20:05:13 2023 -24.65059 -24.64652 -24.63756 -19.12180 -19.12123 -19.12079 -19.11947 -19.11775 -19.11658 -19.11571 -19.11400 -19.11236 -6.85596 -1.19881 -1.15817 -1.15113 -1.02314 -1.01660 -1.01080 -1.00847 -1.00626 -1.00362 -1.00100 -0.99135 -0.98992 -0.57884 -0.53745 -0.53128 -0.52994 -0.52849 -0.52360 -0.52228 -0.51957 -0.51871 -0.51485 -0.49846 -0.49352 -0.43966 -0.43170 -0.41835 -0.41494 -0.41317 -0.40487 -0.40330 -0.40071 -0.39707 -0.39583 -0.39122 -0.38261 -0.38136 -0.36997 -0.35467 -0.32444 -0.32113 -0.32025 -0.31959 -0.31775 -0.31630 -0.31497 -0.31352 -0.31064 -0.00375 0.02396 0.02672 0.03231 0.05663 0.07320 0.08234 0.08515 0.09000 0.11043 0.11598 0.12721 0.12972 0.13345 0.13507 0.14119 0.14803 0.15687 0.16277 0.16666 0.17079 0.17253 0.17694 0.18855 0.19403 0.19922 0.20366 0.21183 0.21355 0.21559 0.22063 0.22713 0.23418 0.23502 0.23944 0.23955 0.24482 0.25004 0.25396 0.25659 0.26248 0.26800 0.27067 0.27542 0.27840 0.28139 0.28453 0.29451 0.29562 0.29808 0.30462 0.31592 0.32487 0.33107 0.34653 0.34847 0.36315 0.38919 0.39884 0.40516 0.41176 0.42334 0.44250 0.44834 0.46511 0.48120 0.48419 0.49130 0.50081 0.52082 0.52679 0.52803 0.53357 0.54206 0.54671 0.55762 0.56195 0.56898 0.57232 0.58699 0.59178 0.59257 0.60772 0.62896 0.64498 0.65194 0.65872 0.67200 0.67529 0.68976 0.69654 0.71596 0.74466 0.76574 0.93038 0.95348 0.96400 0.97028 0.97635 0.98845 0.99827 1.00602 1.01353 1.01753 1.02101 1.03242 1.03842 1.04788 1.05312 1.05883 1.06237 1.07954 1.08539 1.09340 1.10264 1.10729 1.11458 1.13197 1.13649 1.15877 1.16254 1.19583 1.21178 1.24553 1.24886 1.26312 1.27193 1.27619 1.29090 1.30402 1.30965 1.31444 1.33412 1.34444 1.35607 1.36477 1.37212 1.37696 1.38373 1.39897 1.40257 1.40496 1.42078 1.43319 1.44543 1.44691 1.45650 1.46932 1.47699 1.48052 1.49109 1.49595 1.51314 1.51633 1.52535 1.53786 1.55360 1.56146 1.56781 1.57885 1.59847 1.60170 1.62084 1.63970 1.65269 1.66349 1.67429 1.69273 1.70266 1.73021 1.73666 1.75862 1.76369 1.77335 1.79907 1.81142 1.83951 1.85573 2.02042 2.03814 2.04841 2.07711 2.13830 2.15426 2.17599 2.18942 2.20554 2.24664 2.25865 2.28127 2.28927 2.29827 2.32394 2.33914 2.36358 2.38021 2.38659 2.40933 2.46182 2.47274 2.50452 2.54406 2.58905 2.65708 2.67062 2.69493 2.71002 2.71300 2.72189 2.74536 2.75547 2.76276 2.77262 2.79520 2.80707 2.81495 2.83207 2.85605 3.07199 3.08412 3.09622 3.10838 3.11157 3.12440 3.12508 3.13360 3.13781 3.14225 3.14948 3.15396 3.15746 3.16785 3.17331 3.18792 3.19401 3.21317 3.24039 3.31464 3.33243 3.34525 3.35701 3.36341 3.36655 3.38386 3.42431 3.53251 3.66535 3.69313 3.70668 3.72236 3.74987 3.75888 3.77900 3.80523 3.80842 3.81889 3.82714 3.84679 3.85228 3.86831 3.88336 3.89152 3.91563 3.92561 3.92908 3.93721 3.94003 3.94623 3.95725 3.96405 3.97541 3.98872 4.09930 4.21177 4.23549 4.36402 4.64953 4.66456 4.95750 5.02669 5.04330 5.04638 5.05796 5.07181 5.11361 5.12023 5.22051 5.32901 5.35838 5.36624 5.37569 5.41494 5.43128 5.45049 5.47154 5.51086 5.58242 5.67274 5.68120 5.68794 5.69627 5.70692 5.73732 5.75000 5.82023 6.33666 6.35285 6.40377 6.42193 6.44404 6.51753 6.53842 6.63544 6.66012 14.56102 49.87738 49.88292 49.91738 49.92264 49.93666 49.94447 49.95910 49.96534 49.98580 66.84216 66.85861 66.86210 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 29 30 B F F F O 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 1.051822 -0.487295 -0.513416 -0.434490 -0.832616 0.329325 0.293531 0.376358 0.313514 -0.872384 0.445693 -0.800617 0.396338 0.425268 0.370769 -0.694677 0.316862 -0.685297 0.375699 -0.728374 0.408905 -0.688339 0.323527 0.328438 -0.728815 0.316779 0.396712 -0.768818 0.394346 0.371250 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.051822 -0.487295 -0.513416 -0.434490 -0.503292 -0.001423 -0.033510 -0.001457 -0.016066 -0.005955 -0.036374 -0.015324 -0.003222 -1.00000 -1.78992810e+00 6.36270869e-02 -1.27235186e+00 1.22892919e+02 2.49841022e-01 1.17331935e+02 -1.57758684e-01 -9.36791456e-01 1.15708376e+02 -0.0011 -0.0007 0.0010 5.8709 12.8612 17.2987 38.8381 43.5224 54.1966 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5903 43.5069 54.1695 56.7204 60.2152 64.1925 74.3939 78.1286 86.5512 102.6691 120.1033 132.9788 141.7739 144.9991 152.6636 164.4324 170.4653 178.7525 191.3176 202.2229 206.5664 222.6084 230.2779 237.5329 241.8175 313.2736 341.4811 352.2726 371.8520 390.4940 396.2651 406.1387 419.4750 431.7565 449.3955 467.9929 492.2811 501.7530 509.7703 520.3928 551.3382 562.8153 583.6057 604.9791 611.7610 677.0421 697.7374 713.0715 726.2635 735.8396 749.8046 786.1239 821.7060 839.5423 868.3999 913.9273 942.0330 1044.6672 1132.5641 1621.6538 1637.4754 1651.1502 1654.5072 1663.1907 1667.2385 1668.5506 1672.8974 3366.2375 3421.2338 3429.1734 3467.4002 3481.5443 3489.2843 3526.6415 3546.1331 3564.1777 3589.6471 3692.7681 3723.4583 3734.3378 3740.2698 3760.4024 3822.0146 3829.2386 5.9723 7.6032 9.9748 7.6301 8.6185 8.7343 7.5078 7.5938 8.2599 7.2637 7.2288 7.8899 7.0431 6.2684 5.8354 7.0410 7.7567 6.9789 6.7149 6.9899 7.2939 6.7069 1.3336 4.7895 4.8357 1.9847 1.0800 4.5898 1.0464 1.4631 1.0831 1.0472 1.2541 1.1078 1.0872 1.1845 3.8317 4.3851 4.9019 1.3173 1.0465 1.0706 1.0476 1.0398 1.0623 1.0576 1.0441 1.0609 1.0325 4.9027 1.1845 1.0545 1.0362 1.0432 4.1434 1.0367 6.9153 11.4995 1.5309 1.0722 1.0761 1.0735 1.0753 1.0723 1.0697 1.0755 1.0681 1.0611 1.0622 1.0663 1.0660 1.0618 1.0697 1.0566 1.0615 1.0767 1.0700 1.0517 1.0646 1.0682 1.0660 1.0769 1.0655 1.0671 0.0052 0.0085 0.0172 0.0145 0.0184 0.0212 0.0245 0.0273 0.0365 0.0451 0.0614 0.0822 0.0834 0.0776 0.0801 0.1122 0.1328 0.1314 0.1448 0.1684 0.1834 0.1958 0.0417 0.1592 0.1666 0.1148 0.0742 0.3356 0.0852 0.1314 0.1002 0.1018 0.1300 0.1217 0.1294 0.1528 0.5471 0.6504 0.7505 0.2102 0.1874 0.1998 0.2102 0.2242 0.2342 0.2856 0.2995 0.3178 0.3209 1.5641 0.3924 0.3839 0.4122 0.4332 1.8409 0.5102 3.6157 7.3941 1.1570 1.6613 1.7001 1.7244 1.7343 1.7476 1.7518 1.7641 1.7612 7.0842 7.3252 7.3880 7.5515 7.5828 7.6733 7.7428 7.8649 8.0586 8.1234 8.4495 8.6962 8.7768 8.7865 8.9723 9.1705 9.2192 3.3320 7.6932 0.7655 1.0539 1.9289 1.4383 0.3861 0.8724 3.5047 1.6694 8.9429 7.7417 12.8760 1.1852 9.5526 10.1071 93.5735 38.2608 46.8516 103.4181 25.4545 66.9024 169.5700 74.6636 38.3697 82.1344 57.0854 11.9292 6.9977 56.9548 24.8210 90.9085 223.3600 35.1954 93.2984 113.8701 26.2832 25.5394 44.5319 74.9184 113.0115 186.3591 33.1629 151.7742 146.5976 506.4017 543.9813 109.9408 147.3128 252.8050 644.8746 387.9303 123.4394 139.5171 398.5082 30.8993 728.2421 814.9658 254.0340 127.7444 146.6439 212.0826 143.2393 213.9815 67.3074 198.8325 116.3509 558.0778 1193.5500 991.8941 1221.6206 499.5955 1483.8161 356.6499 237.8895 1368.7842 579.6747 347.8946 320.4524 217.8053 340.0402 596.7770 119.3688 120.3327 0.03 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0.052730 0.121414 36 0.111672e+01 0.047944 0.110394 37 0.110249e+01 0.042373 0.097568 38 0.109746e+01 0.040389 0.093000 39 0.109342e+01 0.038786 0.089308 40 0.108834e+01 0.036763 0.084651 41 0.107516e+01 0.031474 0.072471 42 0.107083e+01 0.029719 0.068430 43 0.106363e+01 0.026792 0.061692 44 0.105704e+01 0.024092 0.055475 45 0.105510e+01 0.023295 0.053640 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.330727e+07 6.519470 15.011634 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5495 0.1617 -3.2340 5.5842 -137.0960 -114.5007 -104.1517 8.1706 1.3490 -7.0243 -18.5132 4.0821 14.4311 8.1706 1.3490 -7.0243 -118.8916 11.8223 -19.7809 -8.0402 -23.5852 6.4254 27.2862 33.3825 -21.2745 -3.5181 -3286.1416 -1483.9710 -943.2638 282.7033 -159.7736 2.8718 -3.3176 49.4998 -54.3379 -727.8254 -696.2245 -386.5388 -15.1234 44.9189 15.9252 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5949417 6.534E-9 1.2E-5 0.2249602 0.2509979 -1012.3439438 -1012.3429996 -1012.4250359 -7.8657036,1.7049702,6.1607335,11.2841043,6.0876223,2.5125988 C01 [X(B1F3H17O9)] 1.0684157 -0.7217059 -1.7788757 2.3694206 -0.0928114 -0.1502291 -0.022056 2.3359089 0.0044879 -0.1373958 -0.0023767 2.3533471 -1.2118424 0.3669584 -0.1039181 0.342788 -0.919504 0.1026622 -0.1124424 0.1051051 -0.76019 -0.8889238 -0.2167547 -0.1953803 -0.2393399 -1.0683977 -0.2660286 -0.223388 -0.2890481 -0.8402442 -0.6792421 -0.1606226 0.1608491 -0.1721014 -1.0649097 0.3308579 0.1606883 0.3443387 -0.8837055 -1.2766243 0.1568125 0.3878743 0.138212 -1.0100495 0.0109203 0.3714023 -0.0065926 -1.2711327 0.3432691 -0.0677702 -0.0200467 -0.042588 0.3954311 -0.0327301 0.0135868 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF37 water 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.2880318814 30 30 30 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) -0.0347455216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.442767 0.000000 1.431931 2.315121 0.000000 1.409848 2.299466 2.308596 0.000000 1.438464 2.383603 2.327162 2.379243 0.000000 2.008871 2.634198 3.184501 2.610473 0.965318 0.000000 3.039320 4.156843 1.944541 3.715354 3.171516 4.110397 0.000000 3.657885 3.226446 3.091062 4.929866 4.079350 4.755713 3.990923 0.000000 6.040427 6.815961 5.929651 7.038876 4.850379 5.203757 4.983906 6.210997 0.000000 3.702827 3.981609 3.761288 5.017593 2.813394 3.264761 3.870243 3.350924 3.216370 0.000000 3.872126 4.245743 3.553285 5.202085 3.210968 3.866274 3.352331 2.993571 3.221928 0.985111 0.000000 4.636604 5.110950 3.749174 5.864508 4.371199 5.213824 2.973632 3.066488 3.986671 2.782517 1.798679 0.000000 4.277072 5.003922 3.300014 5.368654 4.028559 4.926180 2.125324 3.491969 3.916446 3.033750 2.136428 0.981898 0.000000 2.811010 3.260243 3.055848 4.075997 1.832949 2.340653 3.377836 3.382842 3.603180 0.980979 1.555650 3.143707 3.130669 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3.181005 3.513749 1.862247 2.337170 2.811995 5.152090 3.733912 3.142023 3.325697 4.223087 3.627473 2.397459 4.560049 5.247478 4.527068 2.890725 2.076861 3.116379 2.957934 6.489787 5.736645 6.219113 5.095806 4.757730 4.420973 0.977844 1.540560 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9443,1.5139,-.194;1.9988,.9571,-1.0061;.8842,.7439,1.0118;1.3152,2.8344,.1323;-.3327,1.4275,-.8503;-.3532,1.9426,-1.6665;-.6677,.4144,2.1363;1.5682,-2.0864,-.0256;-4.5153,-1.0231,-.6865;-1.3677,-1.143,-1.3369;-1.3521,-1.5923,-.4603;-1.2432,-2.3391,1.1724;-1.4286,-1.5152,1.6733;-1.0301,-.2396,-1.1577;-.2694,-2.4056,1.1846;1.6211,-2.0408,.9533;1.4144,-1.1106,1.1383;-1.5582,.1532,2.418;-2.1369,.6414,1.7912;-4.0409,-.3725,-1.2185;-3.1388,-.7463,-1.3316;4.1289,-.5029,.3137;3.5414,.1151,-.1471;3.5153,-1.1794,.6419;1.3523,-1.7513,-1.8385;1.6848,-.8449,-1.7447;.3803,-1.6408,-1.7999;-2.8552,1.6038,.4256;-3.3649,.9594,-.1065;-1.9867,1.6427,-.0221; 0.5886969 0.3685713 0.3173826 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= 388 RedAO= T EigKep= 1.20D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59494171994 -1012.59494172 1 1.009307839345e+03 -4.563491710244e+03 1.467326055198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT232.700S Tue Aug 1 20:05:45 2023 -24.65059 -24.64652 -24.63756 -19.12180 -19.12123 -19.12079 -19.11947 -19.11775 -19.11657 -19.11571 -19.11400 -19.11236 -6.85596 -1.19881 -1.15817 -1.15113 -1.02313 -1.01660 -1.01080 -1.00847 -1.00626 -1.00362 -1.00100 -0.99135 -0.98992 -0.57884 -0.53745 -0.53128 -0.52994 -0.52849 -0.52360 -0.52228 -0.51957 -0.51871 -0.51485 -0.49846 -0.49352 -0.43966 -0.43170 -0.41835 -0.41494 -0.41317 -0.40487 -0.40330 -0.40071 -0.39707 -0.39583 -0.39122 -0.38261 -0.38136 -0.36997 -0.35467 -0.32444 -0.32113 -0.32025 -0.31959 -0.31775 -0.31630 -0.31497 -0.31352 -0.31064 -0.00375 0.02396 0.02672 0.03231 0.05663 0.07320 0.08234 0.08515 0.09000 0.11043 0.11598 0.12721 0.12972 0.13345 0.13507 0.14119 0.14803 0.15687 0.16277 0.16666 0.17079 0.17253 0.17694 0.18855 0.19403 0.19922 0.20366 0.21183 0.21355 0.21559 0.22063 0.22713 0.23418 0.23502 0.23944 0.23955 0.24482 0.25004 0.25396 0.25659 0.26248 0.26800 0.27067 0.27542 0.27840 0.28139 0.28453 0.29451 0.29562 0.29808 0.30462 0.31592 0.32487 0.33107 0.34653 0.34847 0.36315 0.38919 0.39884 0.40516 0.41176 0.42334 0.44250 0.44834 0.46511 0.48120 0.48419 0.49130 0.50081 0.52082 0.52679 0.52803 0.53357 0.54206 0.54671 0.55762 0.56195 0.56898 0.57232 0.58699 0.59178 0.59257 0.60772 0.62896 0.64498 0.65194 0.65872 0.67200 0.67529 0.68976 0.69654 0.71596 0.74466 0.76574 0.93038 0.95348 0.96400 0.97028 0.97635 0.98845 0.99827 1.00602 1.01354 1.01753 1.02101 1.03242 1.03842 1.04788 1.05312 1.05883 1.06237 1.07954 1.08539 1.09340 1.10264 1.10729 1.11458 1.13197 1.13649 1.15877 1.16254 1.19583 1.21178 1.24553 1.24886 1.26312 1.27193 1.27619 1.29090 1.30402 1.30965 1.31444 1.33412 1.34444 1.35607 1.36477 1.37212 1.37696 1.38373 1.39897 1.40257 1.40496 1.42078 1.43319 1.44543 1.44691 1.45650 1.46932 1.47699 1.48052 1.49109 1.49595 1.51314 1.51633 1.52535 1.53786 1.55360 1.56146 1.56781 1.57885 1.59847 1.60170 1.62084 1.63970 1.65269 1.66349 1.67429 1.69273 1.70266 1.73021 1.73666 1.75862 1.76369 1.77335 1.79907 1.81142 1.83951 1.85573 2.02042 2.03814 2.04841 2.07711 2.13830 2.15426 2.17599 2.18942 2.20554 2.24664 2.25865 2.28127 2.28927 2.29827 2.32394 2.33914 2.36358 2.38021 2.38659 2.40933 2.46182 2.47274 2.50452 2.54406 2.58905 2.65708 2.67062 2.69493 2.71002 2.71300 2.72189 2.74536 2.75547 2.76276 2.77262 2.79520 2.80707 2.81495 2.83207 2.85605 3.07199 3.08412 3.09622 3.10838 3.11157 3.12440 3.12508 3.13360 3.13781 3.14226 3.14948 3.15396 3.15746 3.16786 3.17331 3.18792 3.19401 3.21317 3.24039 3.31464 3.33243 3.34525 3.35701 3.36341 3.36655 3.38386 3.42431 3.53251 3.66535 3.69314 3.70668 3.72236 3.74987 3.75888 3.77900 3.80523 3.80842 3.81889 3.82714 3.84679 3.85228 3.86831 3.88336 3.89152 3.91563 3.92562 3.92908 3.93721 3.94003 3.94623 3.95725 3.96405 3.97541 3.98872 4.09930 4.21177 4.23549 4.36402 4.64953 4.66456 4.95750 5.02669 5.04330 5.04638 5.05796 5.07181 5.11361 5.12023 5.22052 5.32901 5.35838 5.36624 5.37569 5.41495 5.43128 5.45049 5.47154 5.51086 5.58242 5.67274 5.68120 5.68794 5.69627 5.70692 5.73732 5.75000 5.82023 6.33666 6.35285 6.40377 6.42193 6.44404 6.51753 6.53842 6.63543 6.66012 14.56102 49.87738 49.88292 49.91738 49.92265 49.93666 49.94448 49.95910 49.96534 49.98580 66.84216 66.85861 66.86210 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 29 30 B F F F O 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 1.051823 -0.487295 -0.513416 -0.434490 -0.832617 0.329325 0.293531 0.376358 0.313514 -0.872382 0.445692 -0.800618 0.396338 0.425267 0.370770 -0.694676 0.316862 -0.685296 0.375699 -0.728374 0.408905 -0.688340 0.323528 0.328438 -0.728816 0.316779 0.396712 -0.768818 0.394346 0.371250 -1.00000 -4.5495 0.1617 -3.2340 5.5842 -137.0960 -114.5007 -104.1517 8.1706 1.3491 -7.0243 -18.5132 4.0821 14.4311 8.1706 1.3491 -7.0243 -118.8915 11.8223 -19.7809 -8.0401 -23.5852 6.4254 27.2862 33.3825 -21.2745 -3.5181 -3286.1425 -1483.9712 -943.2641 282.7032 -159.7737 2.8718 -3.3176 49.4997 -54.3380 -727.8255 -696.2246 -386.5389 -15.1234 44.9189 15.9252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF37 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5949417 RMSD=8.751e-09 Dipole=1.0684173,-0.7217051,-1.7788772 Quadrupole=-7.865721,1.7049709,6.16075,11.2841065,6.0876224,2.5126045 PG=C01 [X(B1F3H17O9)] 0 -1.1062566221 -1.2101777951 0.575275377 0 -2.3172475714 -0.5893039115 0.0961168845 0 -0.4443578238 -0.2588627989 1.4162970897 0 -1.4824031774 -2.3201232515 1.3589886461 0 -0.2211441135 -1.5511717073 -0.5061482413 0 -0.6133950292 -2.2034898624 -1.0998305597 0 1.4641227302 -0.0908384385 1.749026956 0 -1.1081184944 2.3999984422 -0.0135770284 0 3.9377416795 -0.1580790418 -2.5771728004 0 0.8543314574 0.5650394958 -2.0161770236 0 1.2672799598 1.1650524679 -1.352926235 0 1.9524014316 2.2154112027 -0.063507449 0 2.2163478549 1.4827737208 0.5345712337 0 0.5032352766 -0.1832999612 -1.4879349503 0 1.0915594102 2.5080721289 0.2917439065 0 -0.7531498041 2.5564807657 0.8879491017 0 -0.6163419105 1.6569139092 1.2260593868 0 2.417323294 0.0046631314 1.5975211798 0 2.6093842823 -0.7157317016 0.9570559072 0 3.2010723271 -0.76985931 -2.6977993755 0 2.3941096811 -0.2249534636 -2.563426441 0 -3.4820365975 1.5521008249 1.6673164923 0 -3.2303751924 0.7376312506 1.2060453182 0 -2.7019283147 2.1169760193 1.5481751328 0 -1.7163930427 1.6826141197 -1.6137893311 0 -2.0990685745 0.9139224202 -1.1624825483 0 -0.8419417291 1.3582106394 -1.9113584939 0 2.5540260717 -2.0625207165 -0.2636562944 0 2.8772552563 -1.6689398905 -1.0996129206 0 1.5815276701 -1.9830507166 -0.3277654828 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1063,-1.2102,.5753;-2.3172,-.5893,.0961;-.4444,-.2589,1.4163;-1.4824,-2.3201,1.359;-.2211,-1.5512,-.5061;-.6134,-2.2035,-1.0998;1.4641,-.0908,1.749;-1.1081,2.4,-.0136;3.9377,-.1581,-2.5772;.8543,.565,-2.0162;1.2673,1.1651,-1.3529;1.9524,2.2154,-.0635;2.2163,1.4828,.5346;.5032,-.1833,-1.4879;1.0916,2.5081,.2917;-.7531,2.5565,.8879;-.6163,1.6569,1.2261;2.4173,.0047,1.5975;2.6094,-.7157,.9571;3.2011,-.7699,-2.6978;2.3941,-.225,-2.5634;-3.482,1.5521,1.6673;-3.2304,.7376,1.206;-2.7019,2.117,1.5482;-1.7164,1.6826,-1.6138;-2.0991,.9139,-1.1625;-.8419,1.3582,-1.9114;2.554,-2.0625,-.2637;2.8773,-1.6689,-1.0996;1.5815,-1.9831,-.3278; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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 acidity/ CONF37 water 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.2880318814 30 30 30 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) -0.0347455216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.442767 0.000000 1.431931 2.315121 0.000000 1.409848 2.299466 2.308596 0.000000 1.438464 2.383603 2.327162 2.379243 0.000000 2.008871 2.634198 3.184501 2.610473 0.965318 0.000000 3.039320 4.156843 1.944541 3.715354 3.171516 4.110397 0.000000 3.657885 3.226446 3.091062 4.929866 4.079350 4.755713 3.990923 0.000000 6.040427 6.815961 5.929651 7.038876 4.850379 5.203757 4.983906 6.210997 0.000000 3.702827 3.981609 3.761288 5.017593 2.813394 3.264761 3.870243 3.350924 3.216370 0.000000 3.872126 4.245743 3.553285 5.202085 3.210968 3.866274 3.352331 2.993571 3.221928 0.985111 0.000000 4.636604 5.110950 3.749174 5.864508 4.371199 5.213824 2.973632 3.066488 3.986671 2.782517 1.798679 0.000000 4.277072 5.003922 3.300014 5.368654 4.028559 4.926180 2.125324 3.491969 3.916446 3.033750 2.136428 0.981898 0.000000 2.811010 3.260243 3.055848 4.075997 1.832949 2.340653 3.377836 3.382842 3.603180 0.980979 1.555650 3.143707 3.130669 0.000000 4.328530 4.609986 3.358510 5.574564 4.340194 5.200208 3.002801 2.223395 4.841467 3.026244 2.130615 0.976167 1.541217 3.279766 0.000000 3.796072 3.601300 2.881087 4.953277 4.370280 5.160244 3.558940 0.981447 6.432757 3.870889 3.322609 2.888184 3.177364 3.837933 1.939267 0.000000 2.980562 3.035679 1.932866 4.072414 3.667225 4.506938 2.767032 1.526669 6.204712 3.723865 3.231273 2.928027 2.921064 3.464911 2.124698 0.970698 0.000000 3.864769 5.002317 2.879498 4.546361 3.715852 4.619188 0.969879 4.556535 4.445923 3.976906 3.372572 2.804028 1.831684 3.635808 3.119256 4.131243 3.474340 0.000000 3.767787 5.002889 3.121694 4.413428 3.294058 4.102501 1.526216 4.946689 3.816580 3.682485 3.267202 3.172503 2.272971 3.270677 3.624823 4.692418 4.013368 0.982879 0.000000 5.427705 6.187926 5.520513 6.387158 4.138279 4.377095 4.822067 5.985163 0.965146 2.784557 3.048298 4.172591 4.061066 3.014324 4.912458 6.289515 5.988201 4.434403 3.702836 0.000000 4.803611 5.422436 4.888379 5.899358 3.582011 3.886104 4.413629 5.065344 1.545141 1.815072 2.160364 3.521375 3.541966 2.175735 4.161498 5.436323 5.192730 4.167343 3.561040 0.982938 0.000000 3.803560 2.900175 3.545433 4.368949 4.998767 5.476374 5.212525 3.029822 8.717426 5.774643 5.641603 5.741851 5.810293 5.371184 4.870715 3.010484 2.901362 6.099335 6.538573 8.313223 7.455616 0.000000 2.950205 1.956144 2.966328 3.525431 4.150385 4.562438 4.797864 2.958871 8.154565 5.205510 5.192295 5.536856 5.538313 4.695263 4.759152 3.089667 2.771038 5.708502 6.023043 7.673073 6.838883 0.969260 0.000000 3.816105 3.095223 3.280035 4.605527 4.881582 5.480906 4.719191 2.249311 8.141228 5.268785 5.007710 4.926459 5.061526 4.978183 4.015237 2.103996 2.159881 5.538144 6.048446 7.823524 6.954100 0.970488 1.516213 0.000000 3.678657 2.906272 3.816914 4.991399 3.730953 4.072169 4.956748 1.856157 6.023745 2.831875 3.039445 4.018370 4.485737 2.902451 3.492425 2.819606 3.045573 5.496876 5.574375 5.600997 4.629995 3.728295 3.337155 3.340355 0.000000 2.918438 1.972654 3.280792 4.146944 3.167659 3.453898 4.709858 2.123767 6.292346 3.094040 3.381070 4.395000 4.671874 2.842851 3.851778 2.951909 2.907860 5.370491 5.414586 5.769212 4.842348 3.213664 2.630752 3.026292 0.970054 0.000000 3.584666 3.162167 3.721060 4.963416 3.290062 3.660126 4.562466 2.181226 5.058440 1.875487 2.190428 3.457991 3.918064 2.089269 3.148693 3.046286 3.159669 4.976659 4.943753 4.636069 3.661097 4.451360 3.975920 4.000456 0.979005 1.529240 0.000000 3.850710 5.101873 3.881460 4.357992 2.832287 3.278966 3.020979 5.778228 3.300595 3.586693 3.641353 4.324663 3.649699 3.039091 4.830900 5.796446 5.109274 2.784945 1.818528 2.831024 2.948079 7.295766 6.592433 6.955285 5.838268 5.596284 5.094009 0.000000 4.345582 5.438588 4.399004 5.047314 3.156921 3.531343 3.549943 5.798184 2.364427 3.150075 3.269205 4.125173 3.611185 2.827347 4.751001 5.914763 5.354930 3.207338 2.282597 1.862096 2.112173 7.646672 6.957787 7.243703 5.709544 5.607043 4.863640 0.978880 0.000000 2.938877 4.162049 3.181005 3.513749 1.862247 2.337170 2.811995 5.152090 3.733912 3.142023 3.325697 4.223087 3.627473 2.397459 4.560049 5.247478 4.527068 2.890725 2.076861 3.116379 2.957934 6.489787 5.736645 6.219113 5.095806 4.757730 4.420973 0.977844 1.540560 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9443,1.5139,-.194;1.9988,.9571,-1.0061;.8842,.7439,1.0118;1.3152,2.8344,.1323;-.3327,1.4275,-.8503;-.3532,1.9426,-1.6665;-.6677,.4144,2.1363;1.5682,-2.0864,-.0256;-4.5153,-1.0231,-.6865;-1.3677,-1.143,-1.3369;-1.3521,-1.5923,-.4603;-1.2432,-2.3391,1.1724;-1.4286,-1.5152,1.6733;-1.0301,-.2396,-1.1577;-.2694,-2.4056,1.1846;1.6211,-2.0408,.9533;1.4144,-1.1106,1.1383;-1.5582,.1532,2.418;-2.1369,.6414,1.7912;-4.0409,-.3725,-1.2185;-3.1388,-.7463,-1.3316;4.1289,-.5029,.3137;3.5414,.1151,-.1471;3.5153,-1.1794,.6419;1.3523,-1.7513,-1.8385;1.6848,-.8449,-1.7447;.3803,-1.6408,-1.7999;-2.8552,1.6038,.4256;-3.3649,.9594,-.1065;-1.9867,1.6427,-.0221; 0.5886969 0.3685713 0.3173826 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= 388 RedAO= T EigKep= 1.20D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59494171994 -1012.59494172 1 1.009307839345e+03 -4.563491710244e+03 1.467326055198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT5772.700S Tue Aug 1 20:19:29 2023 -24.65059 -24.64652 -24.63756 -19.12180 -19.12123 -19.12079 -19.11947 -19.11775 -19.11657 -19.11571 -19.11400 -19.11236 -6.85596 -1.19881 -1.15817 -1.15113 -1.02313 -1.01660 -1.01080 -1.00847 -1.00626 -1.00362 -1.00100 -0.99135 -0.98992 -0.57884 -0.53745 -0.53128 -0.52994 -0.52849 -0.52360 -0.52228 -0.51957 -0.51871 -0.51485 -0.49846 -0.49352 -0.43966 -0.43170 -0.41835 -0.41494 -0.41317 -0.40487 -0.40330 -0.40071 -0.39707 -0.39583 -0.39122 -0.38261 -0.38136 -0.36997 -0.35467 -0.32444 -0.32113 -0.32025 -0.31959 -0.31775 -0.31630 -0.31497 -0.31352 -0.31064 -0.00375 0.02396 0.02672 0.03231 0.05663 0.07320 0.08234 0.08515 0.09000 0.11043 0.11598 0.12721 0.12972 0.13345 0.13507 0.14119 0.14803 0.15687 0.16277 0.16666 0.17079 0.17253 0.17694 0.18855 0.19403 0.19922 0.20366 0.21183 0.21355 0.21559 0.22063 0.22713 0.23418 0.23502 0.23944 0.23955 0.24482 0.25004 0.25396 0.25659 0.26248 0.26800 0.27067 0.27542 0.27840 0.28139 0.28453 0.29451 0.29562 0.29808 0.30462 0.31592 0.32487 0.33107 0.34653 0.34847 0.36315 0.38919 0.39884 0.40516 0.41176 0.42334 0.44250 0.44834 0.46511 0.48120 0.48419 0.49130 0.50081 0.52082 0.52679 0.52803 0.53357 0.54206 0.54671 0.55762 0.56195 0.56898 0.57232 0.58699 0.59178 0.59257 0.60772 0.62896 0.64498 0.65194 0.65872 0.67200 0.67529 0.68976 0.69654 0.71596 0.74466 0.76574 0.93038 0.95348 0.96400 0.97028 0.97635 0.98845 0.99827 1.00602 1.01354 1.01753 1.02101 1.03242 1.03842 1.04788 1.05312 1.05883 1.06237 1.07954 1.08539 1.09340 1.10264 1.10729 1.11458 1.13197 1.13649 1.15877 1.16254 1.19583 1.21178 1.24553 1.24886 1.26312 1.27193 1.27619 1.29090 1.30402 1.30965 1.31444 1.33412 1.34444 1.35607 1.36477 1.37212 1.37696 1.38373 1.39897 1.40257 1.40496 1.42078 1.43319 1.44543 1.44691 1.45650 1.46932 1.47699 1.48052 1.49109 1.49595 1.51314 1.51633 1.52535 1.53786 1.55360 1.56146 1.56781 1.57885 1.59847 1.60170 1.62084 1.63970 1.65269 1.66349 1.67429 1.69273 1.70266 1.73021 1.73666 1.75862 1.76369 1.77335 1.79907 1.81142 1.83951 1.85573 2.02042 2.03814 2.04841 2.07711 2.13830 2.15426 2.17599 2.18942 2.20554 2.24664 2.25865 2.28127 2.28927 2.29827 2.32394 2.33914 2.36358 2.38021 2.38659 2.40933 2.46182 2.47274 2.50452 2.54406 2.58905 2.65708 2.67062 2.69493 2.71002 2.71300 2.72189 2.74536 2.75547 2.76276 2.77262 2.79520 2.80707 2.81495 2.83207 2.85605 3.07199 3.08412 3.09622 3.10838 3.11157 3.12440 3.12508 3.13360 3.13781 3.14226 3.14948 3.15396 3.15746 3.16786 3.17331 3.18792 3.19401 3.21317 3.24039 3.31464 3.33243 3.34525 3.35701 3.36341 3.36655 3.38386 3.42431 3.53251 3.66535 3.69314 3.70668 3.72236 3.74987 3.75888 3.77900 3.80523 3.80842 3.81889 3.82714 3.84679 3.85228 3.86831 3.88336 3.89152 3.91563 3.92562 3.92908 3.93721 3.94003 3.94623 3.95725 3.96405 3.97541 3.98872 4.09930 4.21177 4.23549 4.36402 4.64953 4.66456 4.95750 5.02669 5.04330 5.04638 5.05796 5.07181 5.11361 5.12023 5.22052 5.32901 5.35838 5.36624 5.37569 5.41495 5.43128 5.45049 5.47154 5.51086 5.58242 5.67274 5.68120 5.68794 5.69627 5.70692 5.73732 5.75000 5.82023 6.33666 6.35285 6.40377 6.42193 6.44404 6.51753 6.53842 6.63543 6.66012 14.56102 49.87738 49.88292 49.91738 49.92265 49.93666 49.94448 49.95910 49.96534 49.98580 66.84216 66.85861 66.86210 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 29 30 B F F F O 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 1.051823 -0.487295 -0.513416 -0.434490 -0.832617 0.329325 0.293531 0.376358 0.313514 -0.872382 0.445692 -0.800618 0.396338 0.425267 0.370770 -0.694676 0.316862 -0.685296 0.375699 -0.728374 0.408905 -0.688340 0.323528 0.328438 -0.728816 0.316779 0.396712 -0.768818 0.394346 0.371250 -1.00000 -4.5495 0.1617 -3.2340 5.5842 -137.0960 -114.5007 -104.1517 8.1706 1.3491 -7.0243 -18.5132 4.0821 14.4311 8.1706 1.3491 -7.0243 -118.8915 11.8223 -19.7809 -8.0401 -23.5852 6.4254 27.2862 33.3825 -21.2745 -3.5181 -3286.1425 -1483.9712 -943.2641 282.7032 -159.7737 2.8718 -3.3176 49.4997 -54.3380 -727.8255 -696.2246 -386.5389 -15.1234 44.9189 15.9252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF37 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5949417 RMSD=8.751e-09 Dipole=1.0684173,-0.7217051,-1.7788772 Quadrupole=-7.865721,1.7049709,6.16075,11.2841065,6.0876224,2.5126045 PG=C01 [X(B1F3H17O9)] 0 -1.1062566221 -1.2101777951 0.575275377 0 -2.3172475714 -0.5893039115 0.0961168845 0 -0.4443578238 -0.2588627989 1.4162970897 0 -1.4824031774 -2.3201232515 1.3589886461 0 -0.2211441135 -1.5511717073 -0.5061482413 0 -0.6133950292 -2.2034898624 -1.0998305597 0 1.4641227302 -0.0908384385 1.749026956 0 -1.1081184944 2.3999984422 -0.0135770284 0 3.9377416795 -0.1580790418 -2.5771728004 0 0.8543314574 0.5650394958 -2.0161770236 0 1.2672799598 1.1650524679 -1.352926235 0 1.9524014316 2.2154112027 -0.063507449 0 2.2163478549 1.4827737208 0.5345712337 0 0.5032352766 -0.1832999612 -1.4879349503 0 1.0915594102 2.5080721289 0.2917439065 0 -0.7531498041 2.5564807657 0.8879491017 0 -0.6163419105 1.6569139092 1.2260593868 0 2.417323294 0.0046631314 1.5975211798 0 2.6093842823 -0.7157317016 0.9570559072 0 3.2010723271 -0.76985931 -2.6977993755 0 2.3941096811 -0.2249534636 -2.563426441 0 -3.4820365975 1.5521008249 1.6673164923 0 -3.2303751924 0.7376312506 1.2060453182 0 -2.7019283147 2.1169760193 1.5481751328 0 -1.7163930427 1.6826141197 -1.6137893311 0 -2.0990685745 0.9139224202 -1.1624825483 0 -0.8419417291 1.3582106394 -1.9113584939 0 2.5540260717 -2.0625207165 -0.2636562944 0 2.8772552563 -1.6689398905 -1.0996129206 0 1.5815276701 -1.9830507166 -0.3277654828 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1063,-1.2102,.5753;-2.3172,-.5893,.0961;-.4444,-.2589,1.4163;-1.4824,-2.3201,1.359;-.2211,-1.5512,-.5061;-.6134,-2.2035,-1.0998;1.4641,-.0908,1.749;-1.1081,2.4,-.0136;3.9377,-.1581,-2.5772;.8543,.565,-2.0162;1.2673,1.1651,-1.3529;1.9524,2.2154,-.0635;2.2163,1.4828,.5346;.5032,-.1833,-1.4879;1.0916,2.5081,.2917;-.7531,2.5565,.8879;-.6163,1.6569,1.2261;2.4173,.0047,1.5975;2.6094,-.7157,.9571;3.2011,-.7699,-2.6978;2.3941,-.225,-2.5634;-3.482,1.5521,1.6673;-3.2304,.7376,1.206;-2.7019,2.117,1.5482;-1.7164,1.6826,-1.6138;-2.0991,.9139,-1.1625;-.8419,1.3582,-1.9114;2.554,-2.0625,-.2637;2.8773,-1.6689,-1.0996;1.5815,-1.9831,-.3278; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF37 water 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1074.2880318814 30 30 30 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) -0.0347455216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.442767 0.000000 1.431931 2.315121 0.000000 1.409848 2.299466 2.308596 0.000000 1.438464 2.383603 2.327162 2.379243 0.000000 2.008871 2.634198 3.184501 2.610473 0.965318 0.000000 3.039320 4.156843 1.944541 3.715354 3.171516 4.110397 0.000000 3.657885 3.226446 3.091062 4.929866 4.079350 4.755713 3.990923 0.000000 6.040427 6.815961 5.929651 7.038876 4.850379 5.203757 4.983906 6.210997 0.000000 3.702827 3.981609 3.761288 5.017593 2.813394 3.264761 3.870243 3.350924 3.216370 0.000000 3.872126 4.245743 3.553285 5.202085 3.210968 3.866274 3.352331 2.993571 3.221928 0.985111 0.000000 4.636604 5.110950 3.749174 5.864508 4.371199 5.213824 2.973632 3.066488 3.986671 2.782517 1.798679 0.000000 4.277072 5.003922 3.300014 5.368654 4.028559 4.926180 2.125324 3.491969 3.916446 3.033750 2.136428 0.981898 0.000000 2.811010 3.260243 3.055848 4.075997 1.832949 2.340653 3.377836 3.382842 3.603180 0.980979 1.555650 3.143707 3.130669 0.000000 4.328530 4.609986 3.358510 5.574564 4.340194 5.200208 3.002801 2.223395 4.841467 3.026244 2.130615 0.976167 1.541217 3.279766 0.000000 3.796072 3.601300 2.881087 4.953277 4.370280 5.160244 3.558940 0.981447 6.432757 3.870889 3.322609 2.888184 3.177364 3.837933 1.939267 0.000000 2.980562 3.035679 1.932866 4.072414 3.667225 4.506938 2.767032 1.526669 6.204712 3.723865 3.231273 2.928027 2.921064 3.464911 2.124698 0.970698 0.000000 3.864769 5.002317 2.879498 4.546361 3.715852 4.619188 0.969879 4.556535 4.445923 3.976906 3.372572 2.804028 1.831684 3.635808 3.119256 4.131243 3.474340 0.000000 3.767787 5.002889 3.121694 4.413428 3.294058 4.102501 1.526216 4.946689 3.816580 3.682485 3.267202 3.172503 2.272971 3.270677 3.624823 4.692418 4.013368 0.982879 0.000000 5.427705 6.187926 5.520513 6.387158 4.138279 4.377095 4.822067 5.985163 0.965146 2.784557 3.048298 4.172591 4.061066 3.014324 4.912458 6.289515 5.988201 4.434403 3.702836 0.000000 4.803611 5.422436 4.888379 5.899358 3.582011 3.886104 4.413629 5.065344 1.545141 1.815072 2.160364 3.521375 3.541966 2.175735 4.161498 5.436323 5.192730 4.167343 3.561040 0.982938 0.000000 3.803560 2.900175 3.545433 4.368949 4.998767 5.476374 5.212525 3.029822 8.717426 5.774643 5.641603 5.741851 5.810293 5.371184 4.870715 3.010484 2.901362 6.099335 6.538573 8.313223 7.455616 0.000000 2.950205 1.956144 2.966328 3.525431 4.150385 4.562438 4.797864 2.958871 8.154565 5.205510 5.192295 5.536856 5.538313 4.695263 4.759152 3.089667 2.771038 5.708502 6.023043 7.673073 6.838883 0.969260 0.000000 3.816105 3.095223 3.280035 4.605527 4.881582 5.480906 4.719191 2.249311 8.141228 5.268785 5.007710 4.926459 5.061526 4.978183 4.015237 2.103996 2.159881 5.538144 6.048446 7.823524 6.954100 0.970488 1.516213 0.000000 3.678657 2.906272 3.816914 4.991399 3.730953 4.072169 4.956748 1.856157 6.023745 2.831875 3.039445 4.018370 4.485737 2.902451 3.492425 2.819606 3.045573 5.496876 5.574375 5.600997 4.629995 3.728295 3.337155 3.340355 0.000000 2.918438 1.972654 3.280792 4.146944 3.167659 3.453898 4.709858 2.123767 6.292346 3.094040 3.381070 4.395000 4.671874 2.842851 3.851778 2.951909 2.907860 5.370491 5.414586 5.769212 4.842348 3.213664 2.630752 3.026292 0.970054 0.000000 3.584666 3.162167 3.721060 4.963416 3.290062 3.660126 4.562466 2.181226 5.058440 1.875487 2.190428 3.457991 3.918064 2.089269 3.148693 3.046286 3.159669 4.976659 4.943753 4.636069 3.661097 4.451360 3.975920 4.000456 0.979005 1.529240 0.000000 3.850710 5.101873 3.881460 4.357992 2.832287 3.278966 3.020979 5.778228 3.300595 3.586693 3.641353 4.324663 3.649699 3.039091 4.830900 5.796446 5.109274 2.784945 1.818528 2.831024 2.948079 7.295766 6.592433 6.955285 5.838268 5.596284 5.094009 0.000000 4.345582 5.438588 4.399004 5.047314 3.156921 3.531343 3.549943 5.798184 2.364427 3.150075 3.269205 4.125173 3.611185 2.827347 4.751001 5.914763 5.354930 3.207338 2.282597 1.862096 2.112173 7.646672 6.957787 7.243703 5.709544 5.607043 4.863640 0.978880 0.000000 2.938877 4.162049 3.181005 3.513749 1.862247 2.337170 2.811995 5.152090 3.733912 3.142023 3.325697 4.223087 3.627473 2.397459 4.560049 5.247478 4.527068 2.890725 2.076861 3.116379 2.957934 6.489787 5.736645 6.219113 5.095806 4.757730 4.420973 0.977844 1.540560 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9443,1.5139,-.194;1.9988,.9571,-1.0061;.8842,.7439,1.0118;1.3152,2.8344,.1323;-.3327,1.4275,-.8503;-.3532,1.9426,-1.6665;-.6677,.4144,2.1363;1.5682,-2.0864,-.0256;-4.5153,-1.0231,-.6865;-1.3677,-1.143,-1.3369;-1.3521,-1.5923,-.4603;-1.2432,-2.3391,1.1724;-1.4286,-1.5152,1.6733;-1.0301,-.2396,-1.1577;-.2694,-2.4056,1.1846;1.6211,-2.0408,.9533;1.4144,-1.1106,1.1383;-1.5582,.1532,2.418;-2.1369,.6414,1.7912;-4.0409,-.3725,-1.2185;-3.1388,-.7463,-1.3316;4.1289,-.5029,.3137;3.5414,.1151,-.1471;3.5153,-1.1794,.6419;1.3523,-1.7513,-1.8385;1.6848,-.8449,-1.7447;.3803,-1.6408,-1.7999;-2.8552,1.6038,.4256;-3.3649,.9594,-.1065;-1.9867,1.6427,-.0221; 0.5886969 0.3685713 0.3173826 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= 660 RedAO= T EigKep= 4.46D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 723 723 723 723 723 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60138179718 -1012.64098161020 -0.039599813021 -1012.64117331707 -0.000191706864 -1012.64132772111 -0.000154404044 -1012.64133901804 -0.000011296926 -1012.64134001861 -0.000001000577 -1012.64134004430 -0.000000025690 -1012.64134005577 -0.000000011471 -1012.64134005577 -0.000000000002 -1012.64134006 9 1.009173191202e+03 -4.564039177250e+03 1.467961772012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT5378.300S Tue Aug 1 20:30:43 2023 -24.64853 -24.64450 -24.63573 -19.12153 -19.12055 -19.11906 -19.11874 -19.11715 -19.11624 -19.11565 -19.11353 -19.11203 -6.84584 -1.19512 -1.15525 -1.14810 -1.02156 -1.01493 -1.00938 -1.00656 -1.00453 -1.00214 -0.99949 -0.98982 -0.98837 -0.57545 -0.53503 -0.52979 -0.52809 -0.52670 -0.52209 -0.52076 -0.51820 -0.51722 -0.51277 -0.49570 -0.49075 -0.43848 -0.43067 -0.41767 -0.41482 -0.41241 -0.40457 -0.40295 -0.40039 -0.39692 -0.39577 -0.39106 -0.38197 -0.38085 -0.36910 -0.35351 -0.32430 -0.32102 -0.31990 -0.31957 -0.31775 -0.31671 -0.31487 -0.31344 -0.31065 -0.00416 0.02337 0.02620 0.03163 0.05532 0.07185 0.08083 0.08397 0.08804 0.10805 0.11418 0.12443 0.12733 0.13050 0.13275 0.13927 0.14393 0.15523 0.16012 0.16524 0.16702 0.16983 0.17349 0.18519 0.19145 0.19479 0.19849 0.20606 0.20828 0.21139 0.21561 0.22300 0.22761 0.22847 0.23332 0.23552 0.24074 0.24349 0.24773 0.25224 0.25380 0.26085 0.26312 0.26728 0.27028 0.27754 0.27986 0.28050 0.28439 0.29033 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1.26753 1.27121 1.27829 1.28689 1.29852 1.30013 1.31640 1.32517 1.33125 1.33915 1.34313 1.34799 1.36440 1.36678 1.37356 1.39073 1.39500 1.40226 1.41272 1.41627 1.42383 1.42999 1.43707 1.44692 1.45346 1.46629 1.47119 1.47816 1.48502 1.49316 1.51052 1.52733 1.53624 1.55079 1.56353 1.56543 1.57858 1.59282 1.59656 1.61128 1.62201 1.63219 1.65332 1.66917 1.67960 1.68940 1.70308 1.71447 1.73487 1.74445 1.75683 1.76940 1.78043 1.78465 1.79173 1.83489 1.86475 1.87255 1.88655 1.90749 1.91081 1.94356 1.97500 1.98825 1.99792 2.01717 2.03395 2.05641 2.08648 2.09253 2.11496 2.14147 2.14451 2.17418 2.19421 2.20846 2.21037 2.22700 2.25004 2.25614 2.26800 2.28549 2.29393 2.30801 2.32347 2.35273 2.35999 2.40243 2.53194 2.56825 2.61414 2.68093 2.70932 2.72041 2.72581 2.73914 2.74962 2.75428 2.76301 2.77504 2.78705 2.80084 2.82573 2.84153 2.84632 2.85143 2.88346 2.89396 2.94624 2.99512 3.01289 3.06135 3.09419 3.11034 3.12486 3.16487 3.17883 3.18604 3.19203 3.21170 3.22543 3.24770 3.26939 3.27519 3.28855 3.29199 3.30386 3.30899 3.33549 3.34786 3.35803 3.36405 3.38550 3.39952 3.41271 3.42873 3.43274 3.43698 3.44612 3.45982 3.47250 3.48152 3.48775 3.49504 3.50965 3.51684 3.52507 3.53171 3.55243 3.56969 3.58513 3.59102 3.60310 3.61543 3.63708 3.65258 3.70499 3.79948 3.82884 3.85284 3.89515 3.92190 3.93863 3.95385 3.96095 3.98981 4.00003 4.02779 4.05026 4.06737 4.08984 4.11346 4.11791 4.13081 4.14897 4.15825 4.16590 4.16835 4.19766 4.20697 4.21192 4.23588 4.24354 4.25062 4.27248 4.30792 4.33508 4.34238 4.34996 4.37324 4.38185 4.38762 4.39788 4.44869 4.65718 4.67097 4.68161 4.68599 4.68899 4.70210 4.71978 4.72463 4.73846 4.75581 4.76512 4.76679 4.77570 4.80710 4.81592 4.82041 4.83456 4.85789 4.87492 4.87999 4.88969 4.90005 4.91161 4.92655 4.93628 4.95352 4.97621 4.99944 5.00132 5.01273 5.01675 5.02195 5.02233 5.03719 5.04315 5.05217 5.05582 5.06471 5.07130 5.07410 5.10789 5.12435 5.15444 5.16254 5.17425 5.19873 5.20510 5.21941 5.22519 5.23864 5.24148 5.24992 5.26792 5.28366 5.29577 5.30409 5.31115 5.31897 5.32560 5.33545 5.34254 5.34952 5.35760 5.36787 5.37676 5.39483 5.39809 5.40117 5.41868 5.43382 5.43868 5.44276 5.44824 5.45769 5.46805 5.47307 5.47629 5.49848 5.50619 5.52567 5.57271 5.58779 5.59970 5.60619 5.60739 5.61273 5.61804 5.62113 5.63045 5.64206 5.65630 5.66210 5.66753 5.68679 5.71389 5.72066 5.73587 5.75372 5.77668 5.79837 5.83161 5.83900 5.85778 5.86063 5.91634 5.92083 5.94843 5.97108 5.99296 6.15446 6.43759 6.49494 6.50994 6.54453 6.58035 6.63057 6.65486 6.65923 6.67025 6.67722 6.69256 6.73274 6.74931 6.75758 6.77809 6.86070 6.87143 6.92199 6.93960 6.95330 6.97125 6.98870 6.99759 7.01291 7.01691 7.02634 7.04079 7.04399 7.07012 7.07210 7.07952 7.09180 7.10084 7.11261 7.12731 7.13387 7.15179 7.15732 7.24570 7.31996 7.37265 7.39910 7.44420 7.46493 7.65301 8.04824 8.08594 14.34043 14.34484 14.35983 14.37294 14.37561 14.38022 14.38302 14.38506 14.38966 14.39212 14.40095 14.40688 14.40763 14.41878 14.42046 14.42425 14.43763 14.44503 14.44853 14.45826 14.46670 14.47271 14.47887 14.48821 14.50665 14.54582 14.59975 14.64028 14.67599 14.68429 14.69282 14.70687 14.70900 14.71142 14.79400 14.81894 15.02078 15.07288 15.07877 15.08821 15.09284 15.09642 15.09846 15.10185 15.11437 16.02697 19.34983 19.35914 19.37489 19.38382 19.39440 19.41329 19.42640 19.43428 19.48518 19.49705 19.54242 19.56327 19.59967 19.63873 19.64978 50.01233 50.02304 50.05469 50.06280 50.06563 50.06980 50.07510 50.09445 50.19386 67.00220 67.07369 67.08589 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 29 30 B F F F O 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 1.275284 -0.445687 -0.503791 -0.534675 -1.000136 0.309279 0.333830 0.383825 0.284384 -0.926948 0.458325 -0.820260 0.408777 0.500292 0.375826 -0.746354 0.341376 -0.768089 0.423795 -0.778871 0.482065 -0.764211 0.358553 0.368649 -0.731535 0.320745 0.391038 -0.878872 0.422506 0.460879 -1.00000 -4.5065 -0.0037 -3.1445 5.4952 -134.3020 -112.9222 -102.8481 7.5624 1.3043 -6.8647 -17.6113 3.7686 13.8427 7.5624 1.3043 -6.8647 -114.9645 9.0014 -18.9435 -7.9979 -23.0067 6.5808 25.7322 32.0542 -20.7836 -3.4134 -3214.4010 -1466.7725 -932.0729 268.9045 -152.3123 0.2337 -3.3196 47.2149 -52.5660 -718.7144 -685.2931 -382.0945 -15.7386 42.2703 14.2160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF37water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6413401 RMSD=5.746e-09 Dipole=1.0767376,-0.6489639,-1.7588582 Quadrupole=-7.5036023,1.6679681,5.8356342,10.657695,5.8625553,2.5844936 PG=C01 [X(B1F3H17O9)] 0 -1.1062566221 -1.2101777951 0.575275377 0 -2.3172475714 -0.5893039115 0.0961168845 0 -0.4443578238 -0.2588627989 1.4162970897 0 -1.4824031774 -2.3201232515 1.3589886461 0 -0.2211441135 -1.5511717073 -0.5061482413 0 -0.6133950292 -2.2034898624 -1.0998305597 0 1.4641227302 -0.0908384385 1.749026956 0 -1.1081184944 2.3999984422 -0.0135770284 0 3.9377416795 -0.1580790418 -2.5771728004 0 0.8543314574 0.5650394958 -2.0161770236 0 1.2672799598 1.1650524679 -1.352926235 0 1.9524014316 2.2154112027 -0.063507449 0 2.2163478549 1.4827737208 0.5345712337 0 0.5032352766 -0.1832999612 -1.4879349503 0 1.0915594102 2.5080721289 0.2917439065 0 -0.7531498041 2.5564807657 0.8879491017 0 -0.6163419105 1.6569139092 1.2260593868 0 2.417323294 0.0046631314 1.5975211798 0 2.6093842823 -0.7157317016 0.9570559072 0 3.2010723271 -0.76985931 -2.6977993755 0 2.3941096811 -0.2249534636 -2.563426441 0 -3.4820365975 1.5521008249 1.6673164923 0 -3.2303751924 0.7376312506 1.2060453182 0 -2.7019283147 2.1169760193 1.5481751328 0 -1.7163930427 1.6826141197 -1.6137893311 0 -2.0990685745 0.9139224202 -1.1624825483 0 -0.8419417291 1.3582106394 -1.9113584939 0 2.5540260717 -2.0625207165 -0.2636562944 0 2.8772552563 -1.6689398905 -1.0996129206 0 1.5815276701 -1.9830507166 -0.3277654828