Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF15 water EM64L-G16RevC.01 31-Jul-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:-.7762,-1.4386,-.1753;-2.1566,-1.7099,-.084;-.297,-1.1707,1.1274;-.1344,-2.5983,-.652;-.5027,-.2922,-1.0159;-.5474,-.5135,-1.952;4.0497,.5742,-2.4542;-2.7068,.9919,1.8966;2.9012,-.9753,.4648;-1.0953,1.3166,2.6413;-.7794,2.0074,2.0168;2.9614,-1.9747,-1.0205;3.0147,-1.2254,-1.6502;-.6866,.5074,2.3144;2.0428,-2.2623,-1.06;-3.513,.8052,1.3701;-3.3575,-.079,1.0204;3.1353,.3073,-2.5911;2.6311,.8306,-1.9372;2.7817,-.3453,1.2082;1.9491,-.6185,1.607;-2.3326,2.0183,-.8629;-1.7417,1.2735,-1.0548;-2.8627,1.6806,-.1143;-.3229,3.1387,.7411;-1.0566,2.8765,.1493;.4439,2.6734,.3624;1.6161,1.4679,-.5395;2.0875,.948,.1464;.8566,.892,-.7579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228492/Gau-11245.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228492/" 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/ CONF15 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 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 27 28 28 2 3 4 5 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 28 29 30 1.4098 1.4136 1.4086 1.4477 0.9629 1.997 1.8211 0.9623 1.8047 0.9808 1.7912 0.9817 0.9834 0.9637 1.7651 0.9802 0.9634 1.8026 0.9634 1.842 0.9777 1.8411 0.9628 1.8116 0.9699 0.9774 1.841 0.9783 0.9737 1.9081 0.9813 0.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 19 27 27 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 27 29 30 29 30 30 107.979 108.0371 112.0218 108.2699 108.7234 111.6781 111.9463 120.9941 125.0083 97.6121 108.7725 87.4787 98.6937 95.0299 103.7818 96.2044 99.7041 104.6985 103.7041 92.9719 94.9703 103.0153 104.2717 94.1008 103.7017 93.4991 96.5458 102.5132 92.5484 96.6582 94.099 100.2853 103.134 156.3741 94.7299 93.1397 107.4233 90.0247 102.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 10 12 18 5 16 22 25 20 5 10 12 10 12 18 5 16 22 25 20 5 8 9 11 13 19 23 24 26 27 29 30 8 9 11 13 19 23 24 26 27 29 30 16 20 25 18 28 22 22 25 28 28 28 16 20 25 18 28 22 22 25 28 28 28 1 1 1 1 4 8 1 3 2 1 9 1 1 1 1 4 8 1 3 2 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.5425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9056 174.2107 178.3476 169.0054 168.0513 167.7649 167.7569 166.788 168.4356 174.6491 185.0954 186.3639 175.7808 171.2126 174.5962 176.1465 185.4456 179.591 174.8537 187.1698 183.014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 3 3 3 4 4 4 1 1 6 6 30 30 1 1 1 6 6 6 23 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 7 13 13 13 9 9 9 21 21 21 23 23 24 24 11 11 11 26 26 26 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 25 25 25 25 28 28 28 28 28 28 6 23 30 6 23 30 6 23 30 24 26 24 26 24 26 19 27 29 19 27 29 19 27 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 27 29 30 27 29 30 19 27 30 19 27 30 11 27 11 27 19 29 30 19 29 30 -78.8094 35.3109 146.2947 161.9383 -83.9414 27.0424 42.5363 156.6566 -92.3595 6.516 102.9938 129.4294 -134.0928 -122.0301 -25.5523 106.1187 -97.0373 10.7077 -29.3005 127.5435 -124.7115 -126.9895 29.8545 137.5995 110.3848 15.6121 6.0609 -88.7118 -13.1158 -116.7733 83.0615 -20.596 75.596 -29.3729 175.9318 70.9629 121.929 25.5643 16.4004 -79.9643 75.5749 -17.2489 -28.138 -120.9618 101.1776 -64.0152 -166.593 -156.3639 38.4433 -64.1345 -30.2169 154.9561 63.0306 -133.9359 51.2371 -40.6885 -78.9213 21.2393 23.5569 123.7176 152.7541 -35.9386 65.7177 58.0238 -130.6689 -29.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1059.1152183292 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= 1.71D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 25 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00254 0.00297 0.00352 0.00367 0.00405 0.00472 0.00514 0.00563 0.00599 0.00737 0.00995 0.01314 0.01405 0.01570 0.01800 0.02029 0.02436 0.02870 0.03718 0.03773 0.04028 0.04061 0.04326 0.04504 0.04605 0.04690 0.04761 0.05109 0.05213 0.05505 0.05519 0.05735 0.05912 0.05937 0.06026 0.06181 0.06218 0.06382 0.06498 0.06579 0.06653 0.06986 0.07050 0.07391 0.07519 0.07824 0.08131 0.08193 0.08366 0.08482 0.08648 0.08979 0.09319 0.10069 0.10606 0.12124 0.14006 0.20552 0.23923 0.25548 0.28248 0.34890 0.41600 0.43593 0.43825 0.47358 0.48067 0.48566 0.49582 0.49625 0.50052 0.51008 0.51080 0.51376 0.51611 0.54466 0.54858 0.54893 0.54985 0.55273 0.55489 0.58792 0.79360 -2.25496986e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.69419 2.70336 2.69144 2.72396 1.82329 3.49391 3.37393 1.82397 3.51925 1.85294 3.47524 1.85595 1.85661 1.83307 3.45435 1.85359 1.83418 3.46554 1.83363 3.60323 1.85538 3.46411 1.82995 3.56822 1.84981 1.84727 3.48809 1.85457 1.84808 3.58037 1.85098 1.85789 1.87272 1.88431 1.96287 1.88981 1.90134 1.94994 1.95120 2.05483 2.05152 1.82488 1.95848 1.58555 1.76659 1.56518 1.80855 1.69155 1.68195 1.83276 1.80888 1.58563 1.59773 1.93313 1.83515 1.65288 1.79699 1.61310 1.58540 1.78964 1.61414 1.75278 1.60512 1.72476 1.80194 2.72400 1.67033 1.61055 1.86545 1.57572 1.79754 2.95132 2.97002 3.00233 3.08135 2.90108 3.00989 2.84241 2.92162 2.90903 2.87804 3.09126 3.21317 3.22359 3.08592 2.99920 3.10565 3.09198 3.23825 3.12239 3.06609 3.26132 3.16840 -1.43583 0.67723 2.54538 2.77355 -1.39657 0.47158 0.68648 2.79954 -1.61549 -0.00239 1.75161 2.18888 -2.34030 -2.11482 -0.36082 1.84359 -1.71143 0.16204 -0.44799 2.28018 -2.12954 -2.30694 0.42123 2.29470 1.81384 0.22487 0.01197 -1.57700 -0.20498 -2.00784 1.38216 -0.42071 1.38825 -0.47883 3.08095 1.21386 2.00029 0.42175 0.15993 -1.41861 1.40443 -0.21301 -0.40691 -2.02435 1.71432 -1.25604 -3.05244 -2.63230 0.68053 -1.11587 -0.47238 2.73505 1.14026 -2.27068 0.93675 -0.65803 -1.37257 0.34514 0.41626 2.13397 2.66254 -0.61387 1.17025 1.04923 -2.22717 -0.44306 0.00000 -0.00000 0.00004 -0.00009 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00006 0.00011 0.00003 -0.00065 0.00039 -0.00001 -0.00011 -0.00000 0.00014 0.00002 0.00002 0.00002 0.00048 -0.00005 0.00002 0.00047 0.00002 0.00056 0.00000 0.00007 0.00004 0.00010 0.00005 -0.00002 0.00019 -0.00003 -0.00006 -0.00020 -0.00001 0.00000 -0.00010 -0.00006 0.00001 0.00010 0.00009 -0.00004 -0.00038 0.00035 0.00001 0.00058 -0.00041 0.00002 0.00007 0.00011 0.00003 0.00007 0.00013 -0.00004 -0.00008 -0.00001 0.00012 0.00065 -0.00002 -0.00023 -0.00016 0.00013 0.00006 -0.00016 -0.00021 0.00012 -0.00029 -0.00047 0.00001 -0.00025 0.00012 -0.00014 0.00019 -0.00002 -0.00006 -0.00013 -0.00051 0.00052 0.00024 0.00013 0.00019 -0.00008 0.00019 0.00006 -0.00019 0.00026 -0.00013 -0.00014 -0.00029 -0.00019 0.00023 0.00030 0.00028 -0.00019 0.00007 0.00011 -0.00006 -0.00091 -0.00016 0.00011 -0.00086 -0.00011 0.00016 -0.00101 -0.00027 0.00001 0.00007 0.00018 0.00023 0.00034 -0.00011 0.00001 -0.00022 -0.00050 -0.00032 0.00073 0.00045 0.00063 0.00019 -0.00009 0.00009 -0.00009 -0.00023 -0.00012 -0.00027 -0.00021 -0.00018 -0.00004 -0.00000 0.00006 0.00008 0.00021 0.00023 -0.00026 -0.00036 -0.00022 -0.00032 -0.00025 -0.00001 -0.00017 0.00007 -0.00015 -0.00061 -0.00055 0.00053 0.00007 0.00013 0.00046 0.00024 0.00032 0.00062 0.00040 0.00048 0.00059 0.00009 0.00039 -0.00011 -0.00051 -0.00019 -0.00025 -0.00017 0.00015 0.00009 0.00001 0.00003 0.00008 -0.00021 -0.00001 0.00035 0.00020 -0.00001 0.00013 -0.00001 0.00011 -0.00002 -0.00005 -0.00002 0.00022 -0.00002 -0.00002 0.00019 -0.00002 0.00002 -0.00004 0.00037 -0.00000 -0.00019 -0.00003 -0.00000 0.00027 -0.00002 -0.00001 0.00018 0.00001 -0.00004 -0.00001 -0.00003 0.00006 -0.00007 0.00003 0.00002 0.00008 0.00013 -0.00003 0.00000 -0.00020 -0.00000 -0.00008 0.00013 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00008 -0.00005 0.00002 -0.00013 0.00003 0.00009 -0.00006 0.00003 -0.00022 -0.00005 -0.00002 -0.00008 0.00003 -0.00015 0.00010 -0.00008 0.00001 0.00018 -0.00002 0.00010 0.00010 -0.00023 -0.00016 0.00003 -0.00004 -0.00009 0.00019 -0.00004 -0.00021 0.00012 0.00008 0.00030 0.00023 0.00036 -0.00024 0.00015 -0.00008 0.00018 -0.00036 -0.00011 0.00014 -0.00010 0.00008 0.00015 -0.00014 0.00003 0.00010 -0.00008 0.00009 0.00016 0.00006 -0.00001 0.00023 0.00016 0.00004 -0.00003 0.00018 0.00004 0.00007 0.00024 0.00011 0.00013 0.00029 0.00016 0.00018 0.00022 0.00013 0.00018 0.00009 -0.00008 -0.00011 0.00003 0.00001 -0.00009 -0.00008 -0.00005 -0.00005 0.00001 0.00008 -0.00000 0.00008 -0.00016 0.00007 -0.00016 0.00007 -0.00029 0.00014 0.00017 -0.00043 -0.00000 0.00002 -0.00007 -0.00002 -0.00014 -0.00009 -0.00005 -0.00017 -0.00010 -0.00019 -0.00010 -0.00019 0.00012 -0.00006 -0.00004 0.00014 -0.00003 -0.00001 0.00004 -0.00002 0.00014 -0.00010 0.00002 -0.00030 0.00059 -0.00002 0.00003 -0.00001 0.00025 0.00000 -0.00003 -0.00000 0.00070 -0.00007 -0.00000 0.00066 0.00001 0.00058 -0.00004 0.00044 0.00004 -0.00009 0.00002 -0.00003 0.00045 -0.00005 -0.00007 -0.00002 -0.00000 -0.00004 -0.00010 -0.00009 0.00006 0.00003 0.00012 -0.00003 -0.00030 0.00048 -0.00002 0.00058 -0.00061 0.00001 -0.00002 0.00025 0.00004 0.00008 0.00012 -0.00003 -0.00007 0.00006 0.00021 0.00060 -0.00000 -0.00036 -0.00013 0.00022 0.00000 -0.00014 -0.00043 0.00007 -0.00031 -0.00056 0.00004 -0.00040 0.00022 -0.00022 0.00021 0.00015 -0.00008 -0.00004 -0.00041 0.00028 0.00008 0.00017 0.00015 -0.00017 0.00038 0.00002 -0.00041 0.00038 -0.00005 0.00016 -0.00006 0.00017 -0.00001 0.00045 0.00019 -0.00002 -0.00028 -0.00001 0.00008 -0.00101 -0.00009 0.00025 -0.00100 -0.00008 0.00027 -0.00110 -0.00017 0.00017 0.00013 0.00018 0.00046 0.00050 -0.00007 -0.00002 -0.00003 -0.00046 -0.00024 0.00098 0.00055 0.00077 0.00049 0.00006 0.00028 0.00013 -0.00010 0.00005 -0.00018 -0.00029 -0.00028 -0.00001 0.00000 -0.00003 0.00000 0.00016 0.00018 -0.00025 -0.00027 -0.00023 -0.00025 -0.00041 0.00006 -0.00033 0.00014 -0.00043 -0.00047 -0.00038 0.00010 0.00006 0.00015 0.00040 0.00022 0.00017 0.00053 0.00035 0.00031 0.00048 -0.00011 0.00029 -0.00030 -0.00039 -0.00024 -0.00028 -0.00003 0.00012 0.00008 2.69424 2.70334 2.69158 2.72386 1.82331 3.49360 3.37452 1.82395 3.51928 1.85293 3.47549 1.85595 1.85658 1.83306 3.45505 1.85351 1.83418 3.46619 1.83364 3.60381 1.85534 3.46455 1.82999 3.56813 1.84983 1.84725 3.48854 1.85452 1.84801 3.58036 1.85098 1.85785 1.87261 1.88422 1.96293 1.88984 1.90146 1.94991 1.95090 2.05531 2.05150 1.82546 1.95786 1.58557 1.76658 1.56543 1.80859 1.69164 1.68208 1.83273 1.80881 1.58569 1.59794 1.93373 1.83515 1.65252 1.79686 1.61331 1.58540 1.78950 1.61371 1.75285 1.60481 1.72420 1.80198 2.72360 1.67054 1.61033 1.86566 1.57587 1.79746 2.95128 2.96961 3.00261 3.08143 2.90124 3.01003 2.84223 2.92200 2.90905 2.87763 3.09164 3.21312 3.22375 3.08586 2.99937 3.10563 3.09243 3.23844 3.12237 3.06581 3.26131 3.16848 -1.43684 0.67714 2.54564 2.77255 -1.39665 0.47184 0.68538 2.79937 -1.61533 -0.00226 1.75179 2.18934 -2.33980 -2.11489 -0.36085 1.84355 -1.71189 0.16180 -0.44701 2.28073 -2.12877 -2.30646 0.42129 2.29498 1.81397 0.22477 0.01202 -1.57718 -0.20527 -2.00812 1.38215 -0.42070 1.38823 -0.47883 3.08111 1.21405 2.00004 0.42147 0.15971 -1.41886 1.40402 -0.21295 -0.40724 -2.02421 1.71388 -1.25651 -3.05283 -2.63220 0.68060 -1.11572 -0.47199 2.73527 1.14044 -2.27015 0.93710 -0.65773 -1.37209 0.34503 0.41655 2.13367 2.66215 -0.61411 1.16997 1.04920 -2.22705 -0.44298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.001474 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.120402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 27 28 28 2 3 4 5 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 28 29 30 1.4257 1.4306 1.4242 1.4415 0.9648 1.8489 1.7854 0.9652 1.8623 0.9805 1.839 0.9821 0.9825 0.97 1.828 0.9809 0.9706 1.8339 0.9703 1.9067 0.9818 1.8331 0.9684 1.8882 0.9789 0.9775 1.8458 0.9814 0.978 1.8947 0.9795 0.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 19 27 27 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 27 29 30 29 30 30 107.2989 107.9629 112.464 108.2783 108.9387 111.7234 111.7955 117.7329 117.5435 104.558 112.2125 90.8454 101.2183 89.6785 103.622 96.9188 96.3688 105.0094 103.6413 90.85 91.5431 110.7602 105.1463 94.7029 102.9599 92.4237 90.8366 102.5389 92.4834 100.4272 91.9665 98.8214 103.2437 156.0739 95.7026 92.2777 106.8824 90.2819 102.9912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 10 12 18 5 16 22 25 20 5 10 12 10 12 18 5 16 22 25 20 8 9 11 13 19 23 24 26 27 29 30 8 9 11 13 19 23 24 26 27 29 16 20 25 18 28 22 22 25 28 28 28 16 20 25 18 28 22 22 25 28 28 1 1 1 1 4 8 1 3 2 1 9 1 1 1 1 4 8 1 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1696 172.0206 176.5481 166.2194 172.4537 162.8579 167.3964 166.6753 164.8995 177.1162 184.1013 184.6982 176.8104 171.8414 177.9404 177.1573 185.5381 178.8995 175.6739 186.86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 4 4 4 1 1 6 6 30 30 1 1 1 6 6 6 23 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 7 13 13 13 9 9 9 21 21 21 23 23 24 24 11 11 11 26 26 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 25 25 25 25 28 28 28 28 28 6 23 30 6 23 30 6 23 30 24 26 24 26 24 26 19 27 29 19 27 29 19 27 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 27 29 30 27 29 30 19 27 30 19 27 30 11 27 11 27 19 29 30 19 29 -82.2671 38.8026 145.8398 158.9125 -80.0178 27.0194 39.3322 160.4018 -92.5609 -0.137 100.3597 125.4137 -134.0896 -121.1704 -20.6737 105.6297 -98.0578 9.2844 -25.668 130.6445 -122.0134 -132.1781 24.1344 131.4765 103.9252 12.8839 0.6856 -90.3556 -11.7444 -115.0409 79.1919 -24.1047 79.5411 -27.4352 176.5255 69.5492 114.6081 24.1643 9.1635 -81.2803 80.4677 -12.2048 -23.3143 -115.9868 98.2231 -71.9658 -174.8922 -150.8195 38.9916 -63.9348 -27.0655 156.7068 65.3323 -130.1003 53.6719 -37.7025 -78.6427 19.7749 23.8497 122.2674 152.5522 -35.172 67.0504 60.1166 -127.6076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332297993 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:-.7762,-1.4386,-.1753;-2.1566,-1.7099,-.084;-.2971,-1.1707,1.1274;-.1344,-2.5983,-.652;-.5027,-.2922,-1.0159;-.5474,-.5135,-1.952;4.0497,.5742,-2.4542;-2.7068,.9919,1.8966;2.9012,-.9753,.4648;-1.0953,1.3166,2.6413;-.7794,2.0074,2.0168;2.9614,-1.9747,-1.0205;3.0147,-1.2255,-1.6502;-.6866,.5074,2.3144;2.0428,-2.2623,-1.06;-3.513,.8052,1.3701;-3.3575,-.079,1.0204;3.1353,.3073,-2.5911;2.6311,.8307,-1.9372;2.7817,-.3453,1.2082;1.9491,-.6185,1.607;-2.3326,2.0183,-.8629;-1.7417,1.2735,-1.0548;-2.8627,1.6806,-.1143;-.3229,3.1387,.7411;-1.0566,2.8765,.1493;.4439,2.6734,.3624;1.6162,1.4679,-.5395;2.0875,.948,.1464;.8566,.892,-.7579; 0.000000 1.409848 0.000000 1.413628 2.283938 0.000000 1.408593 2.280704 2.287128 0.000000 1.447652 2.369373 2.325480 2.363540 0.000000 2.016161 2.740535 3.158697 2.491411 0.962932 0.000000 5.703840 7.025213 5.896352 5.551504 4.852152 4.750608 0.000000 3.731957 3.394884 3.327972 5.099286 3.871666 4.662730 8.046999 0.000000 3.761292 5.140289 3.271989 3.618854 3.774330 4.236397 3.498728 6.113050 0.000000 3.952987 4.208710 3.019219 5.205375 4.039133 4.974719 7.279204 1.804652 5.095290 0.000000 4.084109 4.486429 3.335238 5.362005 3.815997 4.707422 6.735314 2.181797 4.985182 0.983360 0.000000 3.869229 5.209731 3.984619 3.179352 3.851033 3.913340 3.120410 7.031234 1.791245 6.379501 6.251045 0.000000 4.073212 5.424941 4.322662 3.577348 3.693901 3.645014 2.226341 7.087411 2.132782 6.463034 6.188137 0.980156 0.000000 3.161281 3.581880 2.092083 4.330173 3.429932 4.389094 6.721419 2.119052 4.300225 0.963670 1.532043 5.530864 5.693907 0.000000 3.067212 4.346620 3.383979 2.240389 3.219143 3.250115 3.744006 6.472270 2.172189 6.029609 5.971778 0.963378 1.538824 5.148600 0.000000 3.861764 3.206200 3.782241 5.204628 3.994959 4.644416 8.477849 0.980841 6.718020 2.778959 3.055479 7.440465 7.473718 2.994798 6.795756 0.000000 3.153029 2.306860 3.251096 4.419583 3.513151 4.113510 8.207712 1.529057 6.346918 3.113256 3.462968 6.905596 7.003645 3.025215 6.185341 0.963442 0.000000 4.917713 6.193492 5.271886 4.784711 4.009427 3.826791 0.962307 7.398523 3.322443 6.804029 6.280761 2.775711 1.802566 6.221855 3.184492 7.754978 7.439692 0.000000 4.456755 5.728035 4.687279 4.588776 3.453925 3.450977 1.531565 6.573891 3.017291 5.923188 5.352536 2.969735 2.111183 5.402543 3.268344 6.977713 6.740733 0.977652 0.000000 3.970834 5.283839 3.188481 4.127912 3.966907 4.593214 3.983278 5.690831 0.981682 4.455011 4.344044 2.766584 2.999838 3.739018 3.060307 6.401036 6.147841 3.871076 3.361332 0.000000 3.358020 4.572521 2.362237 3.655654 3.605203 4.348581 4.725342 4.935045 1.529171 3.752719 3.808954 3.125337 3.480400 2.952153 3.134324 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3.797591 5.296513 3.372591 4.073839 5.068413 3.992081 4.418124 3.091478 2.201398 5.451887 5.078297 3.125647 5.293991 4.597379 4.717097 4.616803 3.646838 3.944623 3.770414 3.103149 2.945158 3.534708 0.977962 1.536003 0.000000 3.644646 4.861768 3.440582 4.291140 2.767540 3.266642 3.278944 4.996136 2.980261 4.129426 3.525757 3.741019 3.247651 3.705913 3.748252 5.504854 5.287959 2.796084 1.833126 2.840787 2.966604 3.982877 3.368619 4.511923 2.853422 3.096623 1.894652 0.000000 3.613154 4.907517 3.109767 4.127123 3.105563 3.701577 3.398990 5.067722 2.164898 3.964980 3.526322 3.308203 3.008727 3.438384 3.412670 5.671884 5.414573 3.019709 2.162544 1.888218 2.134596 4.611147 3.963034 4.985430 3.289365 3.664737 2.372132 0.979498 0.000000 2.765075 3.949688 2.825033 3.500211 1.785407 2.328317 3.648652 4.439752 3.051178 3.896860 3.397551 3.539922 3.129943 3.370150 3.303232 4.826497 4.506758 2.939814 2.114284 3.050424 2.920377 3.346084 2.589111 3.843993 2.944711 2.893749 2.138837 0.983154 1.535896 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:.1088,1.5216,-.2315;1.2656,2.3152,-.4857;.2472,.977,1.0841;-1.0255,2.3829,-.2413;-.0347,.4396,-1.173;-.4473,.732,-1.9947;-4.2564,-1.8331,-1.1704;3.3097,.1949,.7328;-2.5822,-.0376,1.6154;2.2795,-.8447,1.8846;2.0503,-1.6033,1.3039;-3.4705,.9584,.3502;-3.5528,.249,-.3222;1.5369,-.2323,1.7642;-2.7042,1.4835,.069;3.6818,.763,.0256;2.9839,1.4184,-.1324;-3.5483,-1.2243,-1.4143;-2.7332,-1.6099,-1.0259;-1.9686,-.5696,2.1677;-1.1454,-.061,2.1291;2.3471,-.906,-1.8637;1.499,-.4417,-1.7111;2.972,-.3921,-1.3151;1.5643,-2.8262,.0351;1.9086,-2.2613,-.6898;.6023,-2.6506,.0183;-1.1273,-1.9068,-.1933;-1.4229,-1.6171,.6945;-.7346,-1.0894,-.5731; 0.5970219 0.3739353 0.3153603 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= 399 399 399 399 399 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= 1.75D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -2.31855645e+00 -6.61741044e-03 -8.23676995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.002215446 0.006647009 -0.003127166 -0.010350930 -0.000698303 0.001059226 0.003623484 0.004586428 0.008769075 0.006397496 -0.008056001 -0.004675540 0.000109793 0.004537993 -0.000775979 -0.000298092 -0.001127688 -0.000963314 0.003479372 0.000934517 -0.000585707 0.001597306 0.000766771 0.001695671 0.000617717 -0.001483032 -0.001349514 -0.001808755 0.001354823 0.002783989 0.000711034 0.001539484 -0.000763524 0.002825957 -0.001136068 0.001331239 0.000481340 0.001480138 -0.001942674 0.002041607 -0.005232428 -0.002023188 -0.005430315 -0.001759616 0.000389427 -0.002347564 0.001939154 0.000149928 0.000532104 -0.004458372 -0.001866187 -0.000789139 -0.002160229 -0.002153158 -0.002342455 0.002202693 0.002616707 0.002572249 0.001726238 0.001103316 -0.004236422 -0.000945668 0.001929208 -0.000708287 0.003232834 -0.001306014 0.003689386 -0.004426444 -0.000763934 -0.001917786 -0.000508181 0.001679735 -0.000182094 0.002902174 0.002011890 -0.002192749 -0.000099130 -0.001654360 0.003437297 -0.001691767 -0.001512902 0.000947158 0.002498555 -0.000520724 0.000785231 0.000114667 0.000663342 -0.003459387 -0.002680548 -0.000198871 0.010350930 0.002919039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59626120441 -1012.59626245712 -0.000001252712 -1012.59626246001 -0.000000002883 -1012.59626247032 -0.000000010310 -1012.59626247065 -0.000000000337 -1012.59626247061 0.000000000044 -1012.59626247 6 1.009320991526e+03 -4.566917029706e+03 1.469273201991e+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) PT21790.700S Tue Aug 1 00:28:40 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 1.068498 -0.474535 -0.521739 -0.469668 -0.849456 0.320371 0.312680 0.400524 0.398292 -0.735947 0.414382 -0.717977 0.401285 0.312074 0.312913 -0.728474 0.315896 -0.718977 0.400277 -0.723207 0.317823 -0.758746 0.366231 0.384536 -0.794329 0.378962 0.402175 -0.864777 0.419630 0.431283 -1.00000 -24.64899 -24.64512 -24.64180 -19.12354 -19.12147 -19.11854 -19.11779 -19.11709 -19.11651 -19.11539 -19.11206 -19.11142 -6.85680 -1.19931 -1.15782 -1.15298 -1.02271 -1.01633 -1.01161 -1.00817 -1.00541 -1.00074 -0.99959 -0.99396 -0.98675 -0.57889 -0.54014 -0.53232 -0.52895 -0.52608 -0.52462 -0.52296 -0.51850 -0.51610 -0.51247 -0.49960 -0.49424 -0.43935 -0.42624 -0.42099 -0.41912 -0.41119 -0.40768 -0.40446 -0.40276 -0.39713 -0.39387 -0.39080 -0.38170 -0.37903 -0.37013 -0.35611 -0.32484 -0.32242 -0.31973 -0.31802 -0.31762 -0.31531 -0.31390 -0.31282 -0.30886 -0.00337 0.02447 0.02889 0.03137 0.06251 0.07590 0.07777 0.08650 0.08875 0.11138 0.11885 0.12446 0.13020 0.13234 0.13715 0.14073 0.14953 0.15242 0.16438 0.16970 0.17195 0.17434 0.17853 0.18205 0.19130 0.19388 0.19801 0.20984 0.21063 0.21682 0.22559 0.22649 0.23196 0.24146 0.24427 0.24624 0.25243 0.25662 0.25830 0.26227 0.26621 0.26795 0.27137 0.27701 0.27823 0.27981 0.28288 0.28965 0.30288 0.30707 0.31339 0.31596 0.32060 0.32847 0.34273 0.35944 0.36146 0.37395 0.39495 0.40405 0.41344 0.42085 0.43079 0.45866 0.47160 0.48785 0.49697 0.50501 0.50640 0.50847 0.52361 0.52801 0.53122 0.53557 0.53972 0.54947 0.55916 0.56314 0.57348 0.57882 0.59377 0.59960 0.60492 0.61650 0.63107 0.65062 0.66169 0.66510 0.66938 0.67955 0.69942 0.70870 0.72816 0.78871 0.94400 0.95508 0.96327 0.96954 0.97393 0.98404 0.98739 1.00346 1.01540 1.02018 1.02822 1.03211 1.04449 1.05322 1.06058 1.06161 1.06622 1.07600 1.08202 1.08445 1.09768 1.10041 1.11075 1.11578 1.14343 1.14458 1.18296 1.19515 1.19969 1.24174 1.24938 1.26221 1.28023 1.28884 1.30342 1.30829 1.32242 1.33234 1.33932 1.34605 1.34923 1.35995 1.36766 1.37630 1.38393 1.38812 1.39421 1.40228 1.40453 1.41136 1.42917 1.43952 1.44631 1.44917 1.46211 1.47469 1.48115 1.48514 1.49870 1.50370 1.51650 1.52357 1.54337 1.55283 1.56491 1.57134 1.58228 1.59890 1.60628 1.61853 1.64413 1.65042 1.67571 1.69187 1.70494 1.72902 1.75299 1.75396 1.76657 1.77063 1.79133 1.81700 1.83539 1.86871 1.97716 2.03471 2.07194 2.11349 2.12377 2.16417 2.16818 2.20844 2.23032 2.23993 2.26062 2.28000 2.29355 2.31155 2.31500 2.35913 2.36845 2.38998 2.39554 2.41492 2.42775 2.48921 2.50057 2.57517 2.63813 2.65729 2.67546 2.69229 2.70561 2.71795 2.72907 2.73226 2.73680 2.75003 2.77008 2.77555 2.78648 2.80127 2.81818 2.84245 3.07601 3.08064 3.09678 3.10498 3.11774 3.12105 3.12615 3.13722 3.14347 3.14808 3.15060 3.15373 3.15832 3.16261 3.17505 3.18193 3.21035 3.21720 3.23892 3.29863 3.33328 3.34072 3.34691 3.35184 3.38205 3.39103 3.39557 3.53816 3.66860 3.69042 3.72440 3.72774 3.74345 3.75510 3.78599 3.79430 3.80644 3.80923 3.82783 3.84946 3.85072 3.85978 3.87473 3.89360 3.91728 3.91808 3.92763 3.93635 3.94204 3.94802 3.95237 3.95704 3.97193 3.98231 4.09544 4.21490 4.23435 4.35640 4.65703 4.66752 5.01029 5.03200 5.03565 5.04055 5.05181 5.06931 5.08850 5.17334 5.20779 5.31708 5.35583 5.36338 5.40612 5.42855 5.43976 5.44491 5.47167 5.50105 5.58168 5.66684 5.69034 5.69288 5.69783 5.71974 5.72688 5.74755 5.78144 6.32972 6.34396 6.41331 6.42842 6.44101 6.45933 6.53081 6.66136 6.67499 14.55824 49.87380 49.90597 49.91454 49.92068 49.92557 49.93185 49.95520 49.95959 49.98344 66.83555 66.85115 66.86656 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 1.080065 -0.461561 -0.539772 -0.450958 -0.834943 0.336573 0.320953 0.386876 0.387532 -0.735614 0.404577 -0.732276 0.401070 0.310251 0.315771 -0.733882 0.323153 -0.732242 0.400352 -0.727129 0.326114 -0.778928 0.386308 0.371619 -0.792015 0.384455 0.395896 -0.852992 0.399322 0.441424 -1.00000 -2.37548647e+00 1.99480455e-02 -1.20289162e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0379 0.0507 -3.0574 6.7681 -129.8453 -113.4662 -103.9941 14.4775 6.0149 0.1839 -14.0768 2.3023 11.7744 14.4775 6.0149 0.1839 -95.1732 28.0207 -23.9449 -39.8689 -43.0951 -17.1117 -7.3890 33.5700 -0.9168 -0.8208 -3035.2115 -1507.6780 -906.3795 205.6322 56.8853 137.3305 13.5255 36.6165 0.5436 -665.2645 -733.6516 -354.8243 8.5846 19.7737 13.0618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5962625 5.244E-9 2.652E-5 -2.5105407,-6.4618788,8.9724195,11.6082143,1.7823451,-5.311539 C01 [X(B1F3H17O9)] 1.6579994 -0.6100266 -1.992282 -0.000001640 0.000124156 -0.000057107 0.000001246 -0.000009088 0.000008732 0.000007211 -0.000014221 0.000000704 0.000014967 -0.000032918 0.000000795 -0.000062747 -0.000092584 0.000064404 0.000026170 0.000001301 0.000001418 -0.000012235 -0.000007639 -0.000006311 -0.000015155 -0.000000325 -0.000002304 -0.000002317 -0.000002506 0.000017392 0.000024935 0.000007439 -0.000021795 -0.000017163 -0.000031178 0.000023916 -0.000023029 0.000001647 -0.000017721 -0.000004276 -0.000022206 0.000023145 0.000006958 0.000020593 0.000012116 0.000015972 0.000004431 -0.000001820 0.000015811 -0.000001106 -0.000002860 -0.000005183 0.000013022 0.000015508 0.000006736 0.000030660 0.000001938 0.000006572 -0.000032805 -0.000044957 0.000000793 0.000003521 -0.000021871 -0.000005489 0.000007955 -0.000002623 -0.000028279 -0.000023603 -0.000019468 0.000003792 0.000036088 0.000014682 0.000001066 0.000011859 -0.000002448 0.000006630 0.000011690 -0.000041617 0.000031499 -0.000000242 0.000018776 -0.000008508 0.000021523 0.000012219 -0.000040741 -0.000016988 0.000025016 0.000000515 -0.000007236 0.000015748 0.000055890 -0.000001241 -0.000013607 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:-.7075,-1.2861,-.2055;-2.0875,-1.6031,-.039;-.1913,-.9429,1.0838;-.0385,-2.4599,-.6564;-.5015,-.1767,-1.1025;-.5228,-.4542,-2.0263;3.9995,.547,-2.5877;-2.686,.85,1.906;2.8161,-1.0153,.566;-1.0277,1.2949,2.6273;-.745,2.0177,2.0249;2.8041,-2.0338,-.9652;2.9106,-1.2938,-1.6001;-.6453,.4995,2.2248;1.8526,-2.2253,-.9596;-3.4522,.5563,1.3693;-3.137,-.2585,.947;3.0805,.2524,-2.5714;2.6416,.8181,-1.8996;2.6603,-.4058,1.3202;1.7462,-.6018,1.5726;-2.3117,1.9702,-.83;-1.6928,1.2344,-1.0134;-2.86,1.6106,-.1049;-.2986,3.1974,.7019;-1.0454,2.9004,.1386;.4682,2.7197,.3274;1.6306,1.4912,-.5266;2.0775,.983,.1815;.8646,.9203,-.7586; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF15 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:-.7075,-1.2861,-.2055;-2.0875,-1.6031,-.039;-.1913,-.9429,1.0838;-.0385,-2.4599,-.6564;-.5015,-.1767,-1.1025;-.5228,-.4542,-2.0263;3.9995,.547,-2.5877;-2.686,.85,1.906;2.8161,-1.0153,.566;-1.0277,1.2949,2.6273;-.745,2.0177,2.0249;2.8041,-2.0338,-.9652;2.9106,-1.2938,-1.6001;-.6453,.4995,2.2248;1.8526,-2.2253,-.9596;-3.4522,.5563,1.3693;-3.137,-.2585,.947;3.0805,.2524,-2.5714;2.6416,.8181,-1.8996;2.6603,-.4058,1.3202;1.7462,-.6018,1.5726;-2.3117,1.9702,-.83;-1.6928,1.2344,-1.0134;-2.86,1.6106,-.1049;-.2986,3.1974,.7019;-1.0454,2.9004,.1386;.4682,2.7197,.3274;1.6306,1.4912,-.5266;2.0775,.983,.1815;.8646,.9203,-.7586; Optimization acidity/ CONF15 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/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 27 28 28 2 3 4 5 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 28 29 30 1.4257 1.4306 1.4242 1.4415 0.9648 1.8489 1.7854 0.9652 1.8623 0.9805 1.839 0.9821 0.9825 0.97 1.828 0.9809 0.9706 1.8339 0.9703 1.9067 0.9818 1.8331 0.9684 1.8882 0.9789 0.9775 1.8458 0.9814 0.978 1.8947 0.9795 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 19 27 27 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 27 29 30 29 30 30 107.2989 107.9629 112.464 108.2783 108.9387 111.7234 111.7955 117.7329 117.5435 104.558 112.2125 90.8454 101.2183 89.6785 103.622 96.9188 96.3688 105.0094 103.6413 90.85 91.5431 110.7602 105.1463 94.7029 102.9599 92.4237 90.8366 102.5389 92.4834 100.4272 91.9665 98.8214 103.2437 156.0739 95.7026 92.2777 106.8824 90.2819 102.9912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 10 12 18 5 16 22 25 20 5 10 12 10 12 18 5 16 22 25 20 5 8 9 11 13 19 23 24 26 27 29 30 8 9 11 13 19 23 24 26 27 29 30 16 20 25 18 28 22 22 25 28 28 28 16 20 25 18 28 22 22 25 28 28 28 1 1 1 1 4 8 1 3 2 1 9 1 1 1 1 4 8 1 3 2 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1696 172.0206 176.5481 166.2194 172.4537 162.8579 167.3964 166.6753 164.8995 177.1162 184.1013 184.6982 176.8104 171.8414 177.9404 177.1573 185.5381 178.8995 175.6739 186.86 181.5362 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 3 3 3 4 4 4 1 1 6 6 30 30 1 1 1 6 6 6 23 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 7 13 13 13 9 9 9 21 21 21 23 23 24 24 11 11 11 26 26 26 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 25 25 25 25 28 28 28 28 28 28 6 23 30 6 23 30 6 23 30 24 26 24 26 24 26 19 27 29 19 27 29 19 27 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 27 29 30 27 29 30 19 27 30 19 27 30 11 27 11 27 19 29 30 19 29 30 -82.2671 38.8026 145.8398 158.9125 -80.0178 27.0194 39.3322 160.4018 -92.5609 -0.137 100.3597 125.4137 -134.0896 -121.1704 -20.6737 105.6297 -98.0578 9.2844 -25.668 130.6445 -122.0134 -132.1781 24.1344 131.4765 103.9252 12.8839 0.6856 -90.3556 -11.7444 -115.0409 79.1919 -24.1047 79.5411 -27.4352 176.5255 69.5492 114.6081 24.1643 9.1635 -81.2803 80.4677 -12.2048 -23.3143 -115.9868 98.2231 -71.9658 -174.8922 -150.8195 38.9916 -63.9348 -27.0655 156.7068 65.3323 -130.1003 53.6719 -37.7025 -78.6427 19.7749 23.8497 122.2674 152.5522 -35.172 67.0504 60.1166 -127.6076 -25.3852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00129 0.00154 0.00202 0.00229 0.00260 0.00275 0.00307 0.00349 0.00394 0.00415 0.00469 0.00525 0.00601 0.00631 0.00667 0.00736 0.00756 0.00806 0.00850 0.00857 0.00934 0.00972 0.00981 0.01032 0.01052 0.01102 0.01180 0.01269 0.01303 0.01390 0.01494 0.01595 0.01605 0.01653 0.01727 0.01838 0.01885 0.01919 0.01971 0.02085 0.02442 0.02620 0.02957 0.03098 0.03500 0.03967 0.04530 0.05339 0.05502 0.05735 0.06274 0.06693 0.06819 0.07256 0.07407 0.08074 0.08999 0.16251 0.18132 0.19358 0.23245 0.25665 0.27623 0.35017 0.38550 0.41192 0.43344 0.43666 0.44051 0.44811 0.45233 0.46272 0.46498 0.46800 0.47294 0.49713 0.49769 0.50020 0.51150 0.52602 0.52667 0.55033 0.58287 Angle between quadratic step and forces= 69.36 degrees. 1 2 3 0.00177702 0.00000420 0.00000000 0.00000319 0.00000094 0.00000094 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.69419 2.70336 2.69144 2.72396 1.82329 3.49391 3.37393 1.82397 3.51925 1.85294 3.47524 1.85595 1.85661 1.83307 3.45435 1.85359 1.83418 3.46554 1.83363 3.60323 1.85538 3.46411 1.82995 3.56822 1.84981 1.84727 3.48809 1.85457 1.84808 3.58037 1.85098 1.85789 1.87272 1.88431 1.96287 1.88981 1.90134 1.94994 1.95120 2.05483 2.05152 1.82488 1.95848 1.58555 1.76659 1.56518 1.80855 1.69155 1.68195 1.83276 1.80888 1.58563 1.59773 1.93313 1.83515 1.65288 1.79699 1.61310 1.58540 1.78964 1.61414 1.75278 1.60512 1.72476 1.80194 2.72400 1.67033 1.61055 1.86545 1.57572 1.79754 2.95132 2.97002 3.00233 3.08135 2.90108 3.00989 2.84241 2.92162 2.90903 2.87804 3.09126 3.21317 3.22359 3.08592 2.99920 3.10565 3.09198 3.23825 3.12239 3.06609 3.26132 3.16840 -1.43583 0.67723 2.54538 2.77355 -1.39657 0.47158 0.68648 2.79954 -1.61549 -0.00239 1.75161 2.18888 -2.34030 -2.11482 -0.36082 1.84359 -1.71143 0.16204 -0.44799 2.28018 -2.12954 -2.30694 0.42123 2.29470 1.81384 0.22487 0.01197 -1.57700 -0.20498 -2.00784 1.38216 -0.42071 1.38825 -0.47883 3.08095 1.21386 2.00029 0.42175 0.15993 -1.41861 1.40443 -0.21301 -0.40691 -2.02435 1.71432 -1.25604 -3.05244 -2.63230 0.68053 -1.11587 -0.47238 2.73505 1.14026 -2.27068 0.93675 -0.65803 -1.37257 0.34514 0.41626 2.13397 2.66254 -0.61387 1.17025 1.04923 -2.22717 -0.44306 0.00000 -0.00000 0.00004 -0.00009 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00017 0.00022 -0.00048 -0.00002 0.00098 0.00073 -0.00002 0.00051 -0.00005 0.00085 -0.00006 -0.00020 -0.00003 0.00236 -0.00015 -0.00004 0.00204 -0.00003 0.00012 -0.00015 0.00166 0.00003 -0.00059 -0.00009 -0.00001 0.00218 -0.00016 -0.00002 -0.00070 0.00001 -0.00011 -0.00022 -0.00003 0.00010 -0.00014 0.00027 -0.00000 0.00013 0.00164 -0.00082 0.00181 -0.00299 0.00056 -0.00038 0.00076 0.00017 0.00093 -0.00033 0.00003 -0.00003 0.00043 0.00080 0.00035 -0.00001 -0.00113 0.00004 -0.00000 -0.00043 -0.00007 -0.00118 -0.00023 -0.00047 -0.00212 0.00016 -0.00425 0.00140 -0.00087 0.00268 0.00107 -0.00001 -0.00005 -0.00023 -0.00020 -0.00025 -0.00000 -0.00061 -0.00037 0.00069 -0.00015 -0.00076 0.00126 0.00035 0.00073 0.00060 0.00053 -0.00037 0.00107 -0.00038 0.00049 0.00007 0.00009 0.00070 -0.00474 -0.00086 0.00046 -0.00470 -0.00082 0.00050 -0.00470 -0.00082 0.00050 0.00149 0.00114 0.00412 0.00377 0.00152 0.00117 0.00162 -0.00266 0.00019 0.00497 0.00069 0.00354 0.00340 -0.00088 0.00197 0.00142 0.00058 0.00113 0.00028 -0.00094 -0.00100 -0.00019 -0.00025 -0.00011 0.00025 -0.00014 0.00022 -0.00080 -0.00030 -0.00085 -0.00035 -0.00128 -0.00005 -0.00119 0.00005 -0.00148 0.00007 0.00015 -0.00164 -0.00008 -0.00001 0.00033 0.00060 -0.00050 0.00026 0.00053 -0.00057 0.00064 -0.00159 0.00042 -0.00181 0.00152 0.00001 0.00029 0.00219 0.00068 0.00096 0.00002 0.00017 0.00022 -0.00048 -0.00002 0.00098 0.00073 -0.00002 0.00051 -0.00005 0.00085 -0.00006 -0.00020 -0.00003 0.00236 -0.00015 -0.00004 0.00204 -0.00003 0.00012 -0.00015 0.00166 0.00003 -0.00059 -0.00009 -0.00001 0.00218 -0.00016 -0.00002 -0.00070 0.00001 -0.00011 -0.00022 -0.00003 0.00010 -0.00014 0.00027 -0.00000 0.00012 0.00164 -0.00082 0.00180 -0.00299 0.00056 -0.00038 0.00076 0.00017 0.00092 -0.00033 0.00003 -0.00003 0.00043 0.00080 0.00035 -0.00001 -0.00113 0.00004 -0.00000 -0.00043 -0.00007 -0.00118 -0.00023 -0.00047 -0.00212 0.00016 -0.00425 0.00140 -0.00087 0.00268 0.00107 -0.00002 -0.00005 -0.00023 -0.00020 -0.00025 -0.00000 -0.00061 -0.00037 0.00069 -0.00015 -0.00076 0.00126 0.00035 0.00073 0.00060 0.00053 -0.00037 0.00107 -0.00038 0.00049 0.00007 0.00009 0.00070 -0.00474 -0.00086 0.00046 -0.00470 -0.00082 0.00050 -0.00470 -0.00082 0.00050 0.00148 0.00114 0.00412 0.00377 0.00152 0.00117 0.00162 -0.00265 0.00019 0.00497 0.00069 0.00354 0.00340 -0.00088 0.00197 0.00142 0.00058 0.00113 0.00028 -0.00094 -0.00100 -0.00019 -0.00025 -0.00011 0.00025 -0.00014 0.00022 -0.00080 -0.00030 -0.00085 -0.00035 -0.00128 -0.00005 -0.00119 0.00005 -0.00148 0.00007 0.00015 -0.00163 -0.00008 -0.00001 0.00033 0.00060 -0.00050 0.00026 0.00053 -0.00057 0.00064 -0.00159 0.00042 -0.00181 0.00152 0.00001 0.00029 0.00219 0.00068 0.00096 2.69422 2.70353 2.69166 2.72347 1.82327 3.49488 3.37466 1.82395 3.51977 1.85289 3.47609 1.85588 1.85641 1.83304 3.45671 1.85344 1.83415 3.46757 1.83360 3.60335 1.85522 3.46577 1.82997 3.56762 1.84972 1.84726 3.49027 1.85441 1.84806 3.57968 1.85099 1.85778 1.87250 1.88428 1.96297 1.88967 1.90161 1.94994 1.95132 2.05647 2.05070 1.82669 1.95549 1.58611 1.76621 1.56595 1.80871 1.69248 1.68162 1.83279 1.80885 1.58606 1.59853 1.93348 1.83514 1.65175 1.79703 1.61310 1.58497 1.78957 1.61296 1.75255 1.60465 1.72263 1.80210 2.71975 1.67172 1.60968 1.86813 1.57679 1.79752 2.95127 2.96979 3.00213 3.08109 2.90107 3.00928 2.84204 2.92231 2.90889 2.87728 3.09253 3.21352 3.22432 3.08653 2.99973 3.10527 3.09304 3.23787 3.12287 3.06616 3.26141 3.16911 -1.44057 0.67637 2.54585 2.76884 -1.39740 0.47207 0.68178 2.79872 -1.61499 -0.00091 1.75275 2.19300 -2.33653 -2.11330 -0.35965 1.84521 -1.71409 0.16224 -0.44302 2.28086 -2.12600 -2.30355 0.42034 2.29667 1.81526 0.22545 0.01309 -1.57672 -0.20592 -2.00885 1.38197 -0.42096 1.38814 -0.47858 3.08081 1.21408 1.99949 0.42145 0.15909 -1.41895 1.40314 -0.21306 -0.40810 -2.02430 1.71284 -1.25597 -3.05230 -2.63393 0.68045 -1.11588 -0.47205 2.73565 1.13977 -2.27042 0.93728 -0.65860 -1.37194 0.34354 0.41668 2.13216 2.66406 -0.61386 1.17054 1.05142 -2.22649 -0.44209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.006605 0.001778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.648271e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.7516083013 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) -0.0346808127 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.425706 0.000000 1.430558 2.300453 0.000000 1.424250 2.305120 2.313660 0.000000 1.441455 2.383473 2.337266 2.371922 0.000000 2.010346 2.778006 3.165635 2.476638 0.964843 0.000000 5.584876 6.940463 5.767383 5.392257 4.794605 4.665709 0.000000 3.596641 3.187302 3.180183 4.952793 3.857053 4.673624 8.061050 0.000000 3.617189 4.975613 3.052526 3.424885 3.806983 4.264178 3.713137 5.962175 0.000000 3.845660 4.078114 2.844213 5.085245 4.043968 4.997015 7.282065 1.862308 4.935647 0.000000 3.986481 4.378704 3.155557 5.266685 3.828275 4.751050 6.778630 2.268340 4.899899 0.982475 0.000000 3.669757 4.997076 3.789576 2.890877 3.793967 3.832677 3.274473 6.833771 1.839019 6.218408 6.160487 0.000000 3.877551 5.245329 4.116854 3.308685 3.624580 3.560173 2.355754 6.943349 2.186024 6.331085 6.121330 0.980875 0.000000 3.016409 3.409654 1.894300 4.174625 3.398343 4.358494 6.688590 2.094958 4.126438 0.970017 1.534631 5.337774 5.521827 0.000000 2.829236 4.093747 3.161928 1.929541 3.123865 3.149132 3.865944 6.186078 2.172574 5.792575 5.801593 0.970609 1.548326 4.878997 0.000000 3.661691 2.916963 3.600317 4.985374 3.918372 4.596970 8.437162 0.980535 6.512045 2.829591 3.145647 7.162356 7.261221 2.934950 6.426642 0.000000 2.878671 1.970191 3.027188 4.125230 3.339575 3.963879 8.004488 1.533538 6.013051 3.112156 3.473458 6.488772 6.643233 2.900980 5.692021 0.970316 0.000000 4.723699 6.046804 5.049166 4.555409 3.895155 3.712170 0.965204 7.325031 3.394214 6.707503 6.235149 2.807726 1.833883 6.078377 3.200745 7.635269 7.162171 0.000000 4.302849 5.629278 4.475206 4.412931 3.391782 3.413018 1.546226 6.547272 3.077545 5.846715 5.320734 3.005520 2.149966 5.283610 3.281574 6.920188 6.531025 0.981822 0.000000 3.800638 5.081619 2.911399 3.925551 3.989837 4.618877 4.239525 5.522962 0.982126 4.266424 4.238673 2.809629 3.062632 3.544726 3.026676 6.187989 5.811161 3.969261 3.444693 0.000000 3.106500 4.277504 2.027120 3.406773 3.519719 4.257005 4.868823 4.675771 1.526071 3.521964 3.643132 3.100005 3.449770 2.712456 3.009868 5.329709 4.935015 4.436554 3.856710 0.968367 0.000000 3.683420 3.666688 4.079787 4.982312 2.821477 3.241798 6.704226 2.979988 6.095627 3.749331 3.256926 6.497849 6.206416 3.777813 5.912758 2.852473 2.967438 5.921085 5.196837 5.915263 5.371608 0.000000 2.824290 3.025986 3.375336 4.063446 1.848895 2.290444 5.945818 3.107540 5.280664 3.701421 3.277718 5.559235 5.284592 3.481850 4.953973 3.038501 2.856113 5.116201 4.443604 5.204375 4.678159 0.978878 0.000000 3.610385 3.305951 3.880112 4.983378 3.122890 3.663002 7.372114 2.156990 6.289972 3.304868 3.029116 6.789978 6.631068 3.401083 6.136232 1.906747 2.162602 6.573998 5.840955 6.047418 5.378276 0.977534 1.526191 0.000000 4.592698 5.176311 4.159253 5.823880 3.831656 4.563716 6.026586 3.558077 5.240879 2.803295 1.827963 6.306450 5.980733 3.117479 6.065813 4.167308 4.478802 5.550275 4.590590 4.703306 4.401513 2.811616 2.956219 3.119226 0.000000 4.214255 4.625948 4.048909 5.511678 3.362274 4.026579 6.198549 3.165359 5.516020 2.961698 2.104213 6.354772 6.021983 3.205787 5.989763 3.578064 3.873878 5.601664 4.699369 5.104878 4.702615 1.845816 2.126457 2.239583 0.981398 0.000000 4.208724 5.035175 3.797591 5.296513 3.372591 4.073839 5.068413 3.992081 4.418124 3.091478 2.201398 5.451887 5.078297 3.125647 5.293991 4.597379 4.717097 4.616803 3.646838 3.944623 3.770414 3.103149 2.945158 3.534708 0.977962 1.536003 0.000000 3.644646 4.861768 3.440582 4.291140 2.767540 3.266642 3.278944 4.996136 2.980261 4.129426 3.525757 3.741019 3.247651 3.705913 3.748252 5.504854 5.287959 2.796084 1.833126 2.840787 2.966604 3.982877 3.368619 4.511923 2.853422 3.096623 1.894652 0.000000 3.613154 4.907517 3.109767 4.127123 3.105563 3.701577 3.398990 5.067722 2.164898 3.964980 3.526322 3.308203 3.008727 3.438384 3.412670 5.671884 5.414573 3.019709 2.162544 1.888218 2.134596 4.611147 3.963034 4.985430 3.289365 3.664737 2.372132 0.979498 0.000000 2.765075 3.949688 2.825033 3.500211 1.785407 2.328317 3.648652 4.439752 3.051178 3.896860 3.397551 3.539922 3.129943 3.370150 3.303232 4.826497 4.506758 2.939814 2.114284 3.050424 2.920377 3.346084 2.589111 3.843993 2.944711 2.893749 2.138837 0.983154 1.535896 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:.1088,1.5216,-.2315;1.2656,2.3152,-.4857;.2472,.977,1.0841;-1.0255,2.3829,-.2413;-.0347,.4396,-1.173;-.4473,.732,-1.9947;-4.2564,-1.8331,-1.1704;3.3097,.1949,.7328;-2.5822,-.0376,1.6154;2.2795,-.8447,1.8846;2.0503,-1.6033,1.3039;-3.4705,.9584,.3502;-3.5528,.249,-.3222;1.5369,-.2323,1.7642;-2.7042,1.4835,.069;3.6818,.763,.0256;2.9839,1.4184,-.1324;-3.5483,-1.2243,-1.4143;-2.7332,-1.6099,-1.0259;-1.9686,-.5696,2.1677;-1.1454,-.061,2.1291;2.3471,-.906,-1.8637;1.499,-.4417,-1.7111;2.972,-.3921,-1.3151;1.5643,-2.8262,.0351;1.9086,-2.2613,-.6898;.6023,-2.6506,.0183;-1.1273,-1.9068,-.1933;-1.4229,-1.6171,.6945;-.7346,-1.0894,-.5731; 0.5970219 0.3739353 0.3153603 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= 1.75D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59626247059 -1012.59626247 1 1.009320987469e+03 -4.566917012690e+03 1.469273189032e+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= 4.55D+01 1.17D+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 1.83D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.88D-02 1.73D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.19D-04 9.91D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.17D-07 5.88D-05. 62 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.80D-10 2.24D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.36D-13 4.05D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.08D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 521 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.061 0.637 118.484 1.211 -0.023 116.899 114.056 0.685 111.089 1.197 -1.008 108.844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9867.400S Tue Aug 1 00:49:15 2023 -24.64899 -24.64512 -24.64180 -19.12354 -19.12147 -19.11854 -19.11779 -19.11709 -19.11651 -19.11538 -19.11206 -19.11142 -6.85680 -1.19931 -1.15782 -1.15298 -1.02271 -1.01633 -1.01161 -1.00817 -1.00541 -1.00074 -0.99959 -0.99396 -0.98675 -0.57889 -0.54014 -0.53232 -0.52895 -0.52608 -0.52462 -0.52296 -0.51850 -0.51610 -0.51247 -0.49960 -0.49424 -0.43935 -0.42624 -0.42099 -0.41912 -0.41119 -0.40768 -0.40446 -0.40276 -0.39713 -0.39387 -0.39080 -0.38170 -0.37903 -0.37013 -0.35611 -0.32484 -0.32242 -0.31973 -0.31802 -0.31762 -0.31531 -0.31390 -0.31282 -0.30886 -0.00337 0.02447 0.02889 0.03137 0.06251 0.07590 0.07777 0.08650 0.08875 0.11138 0.11885 0.12446 0.13020 0.13234 0.13715 0.14073 0.14953 0.15242 0.16438 0.16970 0.17195 0.17434 0.17853 0.18205 0.19130 0.19388 0.19801 0.20984 0.21063 0.21682 0.22559 0.22649 0.23196 0.24146 0.24427 0.24624 0.25243 0.25662 0.25830 0.26227 0.26621 0.26795 0.27137 0.27701 0.27823 0.27981 0.28288 0.28965 0.30288 0.30707 0.31339 0.31596 0.32060 0.32847 0.34273 0.35944 0.36146 0.37395 0.39495 0.40405 0.41344 0.42085 0.43079 0.45866 0.47160 0.48785 0.49697 0.50501 0.50640 0.50847 0.52361 0.52801 0.53122 0.53557 0.53972 0.54948 0.55916 0.56314 0.57348 0.57882 0.59377 0.59960 0.60492 0.61650 0.63107 0.65062 0.66169 0.66510 0.66938 0.67955 0.69942 0.70870 0.72816 0.78871 0.94400 0.95508 0.96327 0.96954 0.97393 0.98404 0.98739 1.00346 1.01540 1.02018 1.02822 1.03211 1.04449 1.05322 1.06058 1.06161 1.06622 1.07600 1.08202 1.08445 1.09768 1.10041 1.11075 1.11578 1.14343 1.14458 1.18296 1.19515 1.19969 1.24174 1.24938 1.26221 1.28023 1.28884 1.30342 1.30829 1.32242 1.33234 1.33932 1.34605 1.34923 1.35995 1.36766 1.37630 1.38393 1.38812 1.39421 1.40228 1.40453 1.41136 1.42917 1.43952 1.44631 1.44917 1.46211 1.47469 1.48115 1.48514 1.49870 1.50370 1.51650 1.52357 1.54337 1.55283 1.56491 1.57134 1.58228 1.59890 1.60628 1.61853 1.64413 1.65042 1.67571 1.69187 1.70494 1.72902 1.75299 1.75396 1.76657 1.77063 1.79133 1.81700 1.83539 1.86871 1.97716 2.03471 2.07194 2.11349 2.12377 2.16417 2.16818 2.20844 2.23032 2.23993 2.26062 2.28000 2.29355 2.31155 2.31500 2.35913 2.36845 2.38998 2.39554 2.41492 2.42775 2.48921 2.50057 2.57517 2.63813 2.65729 2.67546 2.69229 2.70561 2.71795 2.72907 2.73226 2.73680 2.75003 2.77008 2.77555 2.78648 2.80127 2.81818 2.84245 3.07601 3.08064 3.09678 3.10498 3.11774 3.12105 3.12615 3.13722 3.14347 3.14808 3.15060 3.15373 3.15832 3.16261 3.17505 3.18193 3.21035 3.21720 3.23892 3.29863 3.33328 3.34072 3.34691 3.35184 3.38205 3.39103 3.39557 3.53816 3.66860 3.69042 3.72440 3.72774 3.74345 3.75510 3.78599 3.79430 3.80644 3.80923 3.82783 3.84946 3.85072 3.85978 3.87473 3.89360 3.91728 3.91808 3.92763 3.93635 3.94204 3.94802 3.95237 3.95704 3.97193 3.98231 4.09544 4.21490 4.23435 4.35640 4.65703 4.66752 5.01029 5.03200 5.03565 5.04055 5.05181 5.06931 5.08850 5.17334 5.20779 5.31708 5.35583 5.36338 5.40612 5.42855 5.43976 5.44491 5.47167 5.50105 5.58168 5.66684 5.69034 5.69288 5.69783 5.71974 5.72688 5.74755 5.78144 6.32972 6.34396 6.41331 6.42842 6.44101 6.45933 6.53081 6.66136 6.67499 14.55824 49.87380 49.90597 49.91454 49.92068 49.92557 49.93185 49.95520 49.95959 49.98344 66.83555 66.85115 66.86656 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 1.080065 -0.461561 -0.539772 -0.450958 -0.834943 0.336573 0.320953 0.386876 0.387531 -0.735614 0.404577 -0.732276 0.401070 0.310251 0.315771 -0.733882 0.323153 -0.732242 0.400352 -0.727129 0.326114 -0.778928 0.386308 0.371619 -0.792015 0.384455 0.395896 -0.852992 0.399322 0.441424 -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 1.080065 -0.461561 -0.539772 -0.450958 -0.498369 -0.020786 -0.015435 -0.023852 -0.010937 -0.013484 -0.021001 -0.011664 -0.012245 -1.00000 -2.37548632e+00 1.99481414e-02 -1.20289144e+00 1.21060655e+02 6.37090168e-01 1.18484086e+02 1.21095638e+00 -2.27399557e-02 1.16899187e+02 -0.0008 -0.0007 0.0004 3.5522 5.3827 12.8042 33.1097 38.8749 51.6780 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 32.2523 38.7876 51.5405 59.6926 63.5690 67.3389 76.7386 78.5818 89.6864 110.1576 124.8666 138.8708 143.4576 146.3112 166.3993 182.8716 184.7781 189.4637 191.9305 207.0428 208.6995 209.5128 211.8212 229.6480 274.2143 298.8871 350.3960 370.4216 397.2365 409.7191 421.4618 444.2365 445.9522 447.7163 487.8411 499.5124 504.4120 509.4879 516.1203 528.4882 532.8916 575.9027 588.3803 595.6938 608.0518 641.1832 672.9399 714.1511 719.6742 724.6519 736.7750 742.4260 819.2116 866.8784 867.4915 891.7365 938.5660 1030.7921 1133.8776 1621.3374 1629.3873 1646.6030 1652.7431 1656.1511 1661.8564 1665.9015 1672.3678 3411.8857 3417.3803 3439.0049 3465.7510 3476.6135 3493.2741 3496.5591 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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 -1012.5962625 9.918E-10 2.652E-5 0.2248937 0.2506275 -1012.345635 -1012.3446908 -1012.4260799 -2.5105394,-6.4618798,8.9724192,11.6082133,1.7823449,-5.3115382 C01 [X(B1F3H17O9)] 1.6579993 -0.6100267 -1.9922818 2.3282518 0.0314806 -0.083636 -0.0069584 2.3625494 -0.1013162 -0.0562562 -0.0909011 2.331196 -1.3632851 -0.135556 0.1607989 -0.1252832 -0.7246025 -0.0036866 0.1695639 -0.0026533 -0.6601199 -0.7942379 -0.064152 -0.2229864 -0.0521071 -0.7277431 -0.2209052 -0.2425595 -0.2372104 -1.2584317 -0.9201488 0.2949775 0.1449666 0.3004516 -1.159526 -0.1502731 0.1420192 -0.1670668 -0.6732868 -1.1451796 -0.0401573 0.0527208 -0.0618582 -1.3801305 0.3409039 0.0179843 0.3279209 -1.052552 0.4316316 -0.0253846 -0.0135086 -0.0214188 0.3471914 -0.0674432 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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:-.7075,-1.2861,-.2055;-2.0875,-1.6031,-.039;-.1913,-.9429,1.0838;-.0385,-2.4599,-.6564;-.5015,-.1767,-1.1025;-.5228,-.4542,-2.0263;3.9995,.547,-2.5877;-2.686,.85,1.906;2.8161,-1.0153,.566;-1.0277,1.2949,2.6273;-.745,2.0177,2.0249;2.8041,-2.0338,-.9652;2.9106,-1.2938,-1.6001;-.6453,.4995,2.2248;1.8526,-2.2253,-.9596;-3.4522,.5563,1.3693;-3.137,-.2585,.947;3.0805,.2524,-2.5714;2.6416,.8181,-1.8996;2.6603,-.4058,1.3202;1.7462,-.6018,1.5726;-2.3117,1.9702,-.83;-1.6928,1.2344,-1.0134;-2.86,1.6106,-.1049;-.2986,3.1974,.7019;-1.0454,2.9004,.1386;.4682,2.7197,.3274;1.6306,1.4912,-.5266;2.0775,.983,.1815;.8646,.9203,-.7586; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.7075,-1.2861,-.2055;-2.0875,-1.6031,-.039;-.1913,-.9429,1.0838;-.0385,-2.4599,-.6564;-.5015,-.1767,-1.1025;-.5228,-.4542,-2.0263;3.9995,.547,-2.5877;-2.686,.85,1.906;2.8161,-1.0153,.566;-1.0277,1.2949,2.6273;-.745,2.0177,2.0249;2.8041,-2.0338,-.9652;2.9106,-1.2938,-1.6001;-.6453,.4995,2.2248;1.8526,-2.2253,-.9596;-3.4522,.5563,1.3693;-3.137,-.2585,.947;3.0805,.2524,-2.5714;2.6416,.8181,-1.8996;2.6603,-.4058,1.3202;1.7462,-.6018,1.5726;-2.3117,1.9702,-.83;-1.6928,1.2344,-1.0134;-2.86,1.6106,-.1049;-.2986,3.1974,.7019;-1.0454,2.9004,.1386;.4682,2.7197,.3274;1.6306,1.4912,-.5266;2.0775,.983,.1815;.8646,.9203,-.7586; 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/ CONF15 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 1075.7516083013 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) -0.0346808127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425706 0.000000 1.430558 2.300453 0.000000 1.424250 2.305120 2.313660 0.000000 1.441455 2.383473 2.337266 2.371922 0.000000 2.010346 2.778006 3.165635 2.476638 0.964843 0.000000 5.584876 6.940463 5.767383 5.392257 4.794605 4.665709 0.000000 3.596641 3.187302 3.180183 4.952793 3.857053 4.673624 8.061050 0.000000 3.617189 4.975613 3.052526 3.424885 3.806983 4.264178 3.713137 5.962175 0.000000 3.845660 4.078114 2.844213 5.085245 4.043968 4.997015 7.282065 1.862308 4.935647 0.000000 3.986481 4.378704 3.155557 5.266685 3.828275 4.751050 6.778630 2.268340 4.899899 0.982475 0.000000 3.669757 4.997076 3.789576 2.890877 3.793967 3.832677 3.274473 6.833771 1.839019 6.218408 6.160487 0.000000 3.877551 5.245329 4.116854 3.308685 3.624580 3.560173 2.355754 6.943349 2.186024 6.331085 6.121330 0.980875 0.000000 3.016409 3.409654 1.894300 4.174625 3.398343 4.358494 6.688590 2.094958 4.126438 0.970017 1.534631 5.337774 5.521827 0.000000 2.829236 4.093747 3.161928 1.929541 3.123865 3.149132 3.865944 6.186078 2.172574 5.792575 5.801593 0.970609 1.548326 4.878997 0.000000 3.661691 2.916963 3.600317 4.985374 3.918372 4.596970 8.437162 0.980535 6.512045 2.829591 3.145647 7.162356 7.261221 2.934950 6.426642 0.000000 2.878671 1.970191 3.027188 4.125230 3.339575 3.963879 8.004488 1.533538 6.013051 3.112156 3.473458 6.488772 6.643233 2.900980 5.692021 0.970316 0.000000 4.723699 6.046804 5.049166 4.555409 3.895155 3.712170 0.965204 7.325031 3.394214 6.707503 6.235149 2.807726 1.833883 6.078377 3.200745 7.635269 7.162171 0.000000 4.302849 5.629278 4.475206 4.412931 3.391782 3.413018 1.546226 6.547272 3.077545 5.846715 5.320734 3.005520 2.149966 5.283610 3.281574 6.920188 6.531025 0.981822 0.000000 3.800638 5.081619 2.911399 3.925551 3.989837 4.618877 4.239525 5.522962 0.982126 4.266424 4.238673 2.809629 3.062632 3.544726 3.026676 6.187989 5.811161 3.969261 3.444693 0.000000 3.106500 4.277504 2.027120 3.406773 3.519719 4.257005 4.868823 4.675771 1.526071 3.521964 3.643132 3.100005 3.449770 2.712456 3.009868 5.329709 4.935015 4.436554 3.856710 0.968367 0.000000 3.683420 3.666688 4.079787 4.982312 2.821477 3.241798 6.704226 2.979988 6.095627 3.749331 3.256926 6.497849 6.206416 3.777813 5.912758 2.852473 2.967438 5.921085 5.196837 5.915263 5.371608 0.000000 2.824290 3.025986 3.375336 4.063446 1.848895 2.290444 5.945818 3.107540 5.280664 3.701421 3.277718 5.559235 5.284592 3.481850 4.953973 3.038501 2.856113 5.116201 4.443604 5.204375 4.678159 0.978878 0.000000 3.610385 3.305951 3.880112 4.983378 3.122890 3.663002 7.372114 2.156990 6.289972 3.304868 3.029116 6.789978 6.631068 3.401083 6.136232 1.906747 2.162602 6.573998 5.840955 6.047418 5.378276 0.977534 1.526191 0.000000 4.592698 5.176311 4.159253 5.823880 3.831656 4.563716 6.026586 3.558077 5.240879 2.803295 1.827963 6.306450 5.980733 3.117479 6.065813 4.167308 4.478802 5.550275 4.590590 4.703306 4.401513 2.811616 2.956219 3.119226 0.000000 4.214255 4.625948 4.048909 5.511678 3.362274 4.026579 6.198549 3.165359 5.516020 2.961698 2.104213 6.354772 6.021983 3.205787 5.989763 3.578064 3.873878 5.601664 4.699369 5.104878 4.702615 1.845816 2.126457 2.239583 0.981398 0.000000 4.208724 5.035175 3.797591 5.296513 3.372591 4.073839 5.068413 3.992081 4.418124 3.091478 2.201398 5.451887 5.078297 3.125647 5.293991 4.597379 4.717097 4.616803 3.646838 3.944623 3.770414 3.103149 2.945158 3.534708 0.977962 1.536003 0.000000 3.644646 4.861768 3.440582 4.291140 2.767540 3.266642 3.278944 4.996136 2.980261 4.129426 3.525757 3.741019 3.247651 3.705913 3.748252 5.504854 5.287959 2.796084 1.833126 2.840787 2.966604 3.982877 3.368619 4.511923 2.853422 3.096623 1.894652 0.000000 3.613154 4.907517 3.109767 4.127123 3.105563 3.701577 3.398990 5.067722 2.164898 3.964980 3.526322 3.308203 3.008727 3.438384 3.412670 5.671884 5.414573 3.019709 2.162544 1.888218 2.134596 4.611147 3.963034 4.985430 3.289365 3.664737 2.372132 0.979498 0.000000 2.765075 3.949688 2.825033 3.500211 1.785407 2.328317 3.648652 4.439752 3.051178 3.896860 3.397551 3.539922 3.129943 3.370150 3.303232 4.826497 4.506758 2.939814 2.114284 3.050424 2.920377 3.346084 2.589111 3.843993 2.944711 2.893749 2.138837 0.983154 1.535896 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:.1088,1.5216,-.2315;1.2656,2.3152,-.4857;.2472,.977,1.0841;-1.0255,2.3829,-.2413;-.0347,.4396,-1.173;-.4473,.732,-1.9947;-4.2564,-1.8331,-1.1704;3.3097,.1949,.7328;-2.5822,-.0376,1.6154;2.2795,-.8447,1.8846;2.0503,-1.6033,1.3039;-3.4705,.9584,.3502;-3.5528,.249,-.3222;1.5369,-.2323,1.7642;-2.7042,1.4835,.069;3.6818,.763,.0256;2.9839,1.4184,-.1324;-3.5483,-1.2243,-1.4143;-2.7332,-1.6099,-1.0259;-1.9686,-.5696,2.1677;-1.1454,-.061,2.1291;2.3471,-.906,-1.8637;1.499,-.4417,-1.7111;2.972,-.3921,-1.3151;1.5643,-2.8262,.0351;1.9086,-2.2613,-.6898;.6023,-2.6506,.0183;-1.1273,-1.9068,-.1933;-1.4229,-1.6171,.6945;-.7346,-1.0894,-.5731; 0.5970219 0.3739353 0.3153603 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= 1.75D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59626247057 -1012.59626247 1 1.009320992883e+03 -4.566917013217e+03 1.469273184145e+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. PT131.900S Tue Aug 1 00:49:33 2023 -24.64899 -24.64512 -24.64180 -19.12354 -19.12147 -19.11854 -19.11779 -19.11709 -19.11651 -19.11539 -19.11206 -19.11142 -6.85680 -1.19931 -1.15782 -1.15298 -1.02271 -1.01633 -1.01161 -1.00817 -1.00541 -1.00074 -0.99959 -0.99396 -0.98675 -0.57889 -0.54014 -0.53232 -0.52895 -0.52608 -0.52462 -0.52296 -0.51850 -0.51610 -0.51247 -0.49960 -0.49424 -0.43935 -0.42624 -0.42099 -0.41912 -0.41119 -0.40768 -0.40446 -0.40276 -0.39713 -0.39387 -0.39080 -0.38170 -0.37903 -0.37013 -0.35611 -0.32484 -0.32242 -0.31973 -0.31802 -0.31762 -0.31531 -0.31390 -0.31282 -0.30886 -0.00337 0.02447 0.02889 0.03137 0.06251 0.07590 0.07777 0.08650 0.08875 0.11138 0.11885 0.12446 0.13020 0.13234 0.13715 0.14073 0.14953 0.15242 0.16438 0.16970 0.17195 0.17434 0.17853 0.18205 0.19130 0.19388 0.19801 0.20984 0.21063 0.21682 0.22559 0.22649 0.23196 0.24146 0.24427 0.24624 0.25243 0.25662 0.25830 0.26227 0.26621 0.26795 0.27137 0.27701 0.27823 0.27981 0.28288 0.28965 0.30288 0.30707 0.31339 0.31596 0.32060 0.32847 0.34273 0.35944 0.36146 0.37395 0.39495 0.40405 0.41344 0.42085 0.43079 0.45866 0.47160 0.48785 0.49697 0.50501 0.50640 0.50847 0.52361 0.52801 0.53122 0.53557 0.53972 0.54947 0.55916 0.56314 0.57348 0.57882 0.59377 0.59960 0.60492 0.61650 0.63107 0.65062 0.66169 0.66510 0.66938 0.67955 0.69942 0.70870 0.72816 0.78871 0.94400 0.95508 0.96327 0.96954 0.97393 0.98404 0.98739 1.00346 1.01540 1.02018 1.02822 1.03211 1.04449 1.05322 1.06058 1.06161 1.06622 1.07600 1.08202 1.08445 1.09768 1.10041 1.11075 1.11578 1.14343 1.14458 1.18296 1.19515 1.19969 1.24174 1.24938 1.26221 1.28023 1.28884 1.30342 1.30829 1.32242 1.33234 1.33932 1.34605 1.34923 1.35995 1.36766 1.37630 1.38393 1.38812 1.39421 1.40228 1.40453 1.41136 1.42917 1.43952 1.44631 1.44917 1.46211 1.47469 1.48115 1.48514 1.49870 1.50370 1.51650 1.52357 1.54337 1.55283 1.56491 1.57134 1.58228 1.59890 1.60628 1.61853 1.64413 1.65042 1.67571 1.69187 1.70494 1.72902 1.75299 1.75396 1.76657 1.77063 1.79133 1.81700 1.83539 1.86871 1.97716 2.03471 2.07194 2.11349 2.12377 2.16417 2.16818 2.20844 2.23032 2.23993 2.26062 2.28000 2.29355 2.31155 2.31500 2.35913 2.36845 2.38998 2.39554 2.41492 2.42775 2.48921 2.50057 2.57517 2.63813 2.65729 2.67546 2.69229 2.70561 2.71795 2.72907 2.73226 2.73680 2.75003 2.77008 2.77555 2.78648 2.80127 2.81818 2.84245 3.07601 3.08064 3.09678 3.10498 3.11774 3.12105 3.12615 3.13722 3.14347 3.14808 3.15060 3.15373 3.15832 3.16261 3.17505 3.18193 3.21035 3.21720 3.23892 3.29863 3.33328 3.34072 3.34691 3.35184 3.38205 3.39103 3.39557 3.53816 3.66860 3.69042 3.72440 3.72774 3.74345 3.75510 3.78599 3.79430 3.80644 3.80923 3.82783 3.84946 3.85072 3.85978 3.87473 3.89359 3.91728 3.91808 3.92763 3.93635 3.94204 3.94802 3.95237 3.95704 3.97193 3.98231 4.09544 4.21490 4.23435 4.35640 4.65703 4.66752 5.01029 5.03200 5.03565 5.04055 5.05181 5.06931 5.08850 5.17334 5.20779 5.31708 5.35583 5.36338 5.40612 5.42855 5.43976 5.44491 5.47167 5.50105 5.58168 5.66684 5.69034 5.69288 5.69783 5.71974 5.72688 5.74755 5.78144 6.32972 6.34396 6.41331 6.42842 6.44101 6.45933 6.53081 6.66136 6.67499 14.55824 49.87380 49.90597 49.91454 49.92068 49.92557 49.93185 49.95520 49.95959 49.98344 66.83555 66.85115 66.86656 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 1.080065 -0.461561 -0.539772 -0.450958 -0.834943 0.336573 0.320953 0.386876 0.387532 -0.735614 0.404577 -0.732276 0.401070 0.310251 0.315771 -0.733882 0.323153 -0.732242 0.400352 -0.727129 0.326114 -0.778928 0.386308 0.371619 -0.792015 0.384455 0.395896 -0.852992 0.399322 0.441424 -1.00000 -6.0379 0.0507 -3.0574 6.7681 -129.8453 -113.4662 -103.9941 14.4775 6.0149 0.1839 -14.0768 2.3023 11.7744 14.4775 6.0149 0.1839 -95.1732 28.0207 -23.9449 -39.8689 -43.0951 -17.1117 -7.3890 33.5700 -0.9168 -0.8208 -3035.2115 -1507.6780 -906.3795 205.6322 56.8853 137.3305 13.5255 36.6165 0.5436 -665.2644 -733.6516 -354.8243 8.5846 19.7737 13.0618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF15 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5962625 RMSD=1.222e-09 Dipole=1.6579995,-0.6100267,-1.9922821 Quadrupole=-2.5105407,-6.4618779,8.9724186,11.6082146,1.7823456,-5.3115394 PG=C01 [X(B1F3H17O9)] 0 -0.7074737078 -1.2861474012 -0.2055019098 0 -2.0874968938 -1.6031082097 -0.0390426058 0 -0.1913351135 -0.9428694343 1.0837835285 0 -0.0385075859 -2.4598712982 -0.6564378233 0 -0.5014576738 -0.1767256833 -1.1024597788 0 -0.5228267583 -0.4542115098 -2.026292187 0 3.999475337 0.5469817598 -2.587749356 0 -2.6859797114 0.8499889047 1.9059582568 0 2.8160860459 -1.0153122818 0.5660123663 0 -1.0276923865 1.2949041099 2.627293665 0 -0.7449622611 2.0177464716 2.0249486383 0 2.8040828117 -2.0338036559 -0.9651714527 0 2.9105820563 -1.2938105848 -1.600139027 0 -0.6453181206 0.4994541206 2.2248242902 0 1.8525699092 -2.2253085249 -0.9596429564 0 -3.4522201079 0.5562701379 1.3692509309 0 -3.1369680196 -0.2584745186 0.9469705774 0 3.080460865 0.2524209448 -2.5714462914 0 2.6416265728 0.8181399132 -1.8996115513 0 2.6603201521 -0.4058429721 1.3202374543 0 1.7461776879 -0.6017955184 1.5725871542 0 -2.3117225713 1.9702316572 -0.8299719809 0 -1.6927643137 1.2343967791 -1.013384304 0 -2.8599968512 1.6106457464 -0.1049431523 0 -0.2985940495 3.1974216571 0.7018573535 0 -1.045363201 2.9004241097 0.1385896178 0 0.4682375245 2.7197265851 0.327443538 0 1.6305906397 1.4912227353 -0.5266163458 0 2.0774679085 0.9830362007 0.1815248925 0 0.8645662467 0.9202901631 -0.7586392109 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:-.7075,-1.2861,-.2055;-2.0875,-1.6031,-.039;-.1913,-.9429,1.0838;-.0385,-2.4599,-.6564;-.5015,-.1767,-1.1025;-.5228,-.4542,-2.0263;3.9995,.547,-2.5877;-2.686,.85,1.906;2.8161,-1.0153,.566;-1.0277,1.2949,2.6273;-.745,2.0177,2.0249;2.8041,-2.0338,-.9652;2.9106,-1.2938,-1.6001;-.6453,.4995,2.2248;1.8526,-2.2253,-.9596;-3.4522,.5563,1.3693;-3.137,-.2585,.947;3.0805,.2524,-2.5714;2.6416,.8181,-1.8996;2.6603,-.4058,1.3202;1.7462,-.6018,1.5726;-2.3117,1.9702,-.83;-1.6928,1.2344,-1.0134;-2.86,1.6106,-.1049;-.2986,3.1974,.7019;-1.0454,2.9004,.1386;.4682,2.7197,.3274;1.6306,1.4912,-.5266;2.0775,.983,.1815;.8646,.9203,-.7586; 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/ CONF15 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 1075.7516083013 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) -0.0346808127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425706 0.000000 1.430558 2.300453 0.000000 1.424250 2.305120 2.313660 0.000000 1.441455 2.383473 2.337266 2.371922 0.000000 2.010346 2.778006 3.165635 2.476638 0.964843 0.000000 5.584876 6.940463 5.767383 5.392257 4.794605 4.665709 0.000000 3.596641 3.187302 3.180183 4.952793 3.857053 4.673624 8.061050 0.000000 3.617189 4.975613 3.052526 3.424885 3.806983 4.264178 3.713137 5.962175 0.000000 3.845660 4.078114 2.844213 5.085245 4.043968 4.997015 7.282065 1.862308 4.935647 0.000000 3.986481 4.378704 3.155557 5.266685 3.828275 4.751050 6.778630 2.268340 4.899899 0.982475 0.000000 3.669757 4.997076 3.789576 2.890877 3.793967 3.832677 3.274473 6.833771 1.839019 6.218408 6.160487 0.000000 3.877551 5.245329 4.116854 3.308685 3.624580 3.560173 2.355754 6.943349 2.186024 6.331085 6.121330 0.980875 0.000000 3.016409 3.409654 1.894300 4.174625 3.398343 4.358494 6.688590 2.094958 4.126438 0.970017 1.534631 5.337774 5.521827 0.000000 2.829236 4.093747 3.161928 1.929541 3.123865 3.149132 3.865944 6.186078 2.172574 5.792575 5.801593 0.970609 1.548326 4.878997 0.000000 3.661691 2.916963 3.600317 4.985374 3.918372 4.596970 8.437162 0.980535 6.512045 2.829591 3.145647 7.162356 7.261221 2.934950 6.426642 0.000000 2.878671 1.970191 3.027188 4.125230 3.339575 3.963879 8.004488 1.533538 6.013051 3.112156 3.473458 6.488772 6.643233 2.900980 5.692021 0.970316 0.000000 4.723699 6.046804 5.049166 4.555409 3.895155 3.712170 0.965204 7.325031 3.394214 6.707503 6.235149 2.807726 1.833883 6.078377 3.200745 7.635269 7.162171 0.000000 4.302849 5.629278 4.475206 4.412931 3.391782 3.413018 1.546226 6.547272 3.077545 5.846715 5.320734 3.005520 2.149966 5.283610 3.281574 6.920188 6.531025 0.981822 0.000000 3.800638 5.081619 2.911399 3.925551 3.989837 4.618877 4.239525 5.522962 0.982126 4.266424 4.238673 2.809629 3.062632 3.544726 3.026676 6.187989 5.811161 3.969261 3.444693 0.000000 3.106500 4.277504 2.027120 3.406773 3.519719 4.257005 4.868823 4.675771 1.526071 3.521964 3.643132 3.100005 3.449770 2.712456 3.009868 5.329709 4.935015 4.436554 3.856710 0.968367 0.000000 3.683420 3.666688 4.079787 4.982312 2.821477 3.241798 6.704226 2.979988 6.095627 3.749331 3.256926 6.497849 6.206416 3.777813 5.912758 2.852473 2.967438 5.921085 5.196837 5.915263 5.371608 0.000000 2.824290 3.025986 3.375336 4.063446 1.848895 2.290444 5.945818 3.107540 5.280664 3.701421 3.277718 5.559235 5.284592 3.481850 4.953973 3.038501 2.856113 5.116201 4.443604 5.204375 4.678159 0.978878 0.000000 3.610385 3.305951 3.880112 4.983378 3.122890 3.663002 7.372114 2.156990 6.289972 3.304868 3.029116 6.789978 6.631068 3.401083 6.136232 1.906747 2.162602 6.573998 5.840955 6.047418 5.378276 0.977534 1.526191 0.000000 4.592698 5.176311 4.159253 5.823880 3.831656 4.563716 6.026586 3.558077 5.240879 2.803295 1.827963 6.306450 5.980733 3.117479 6.065813 4.167308 4.478802 5.550275 4.590590 4.703306 4.401513 2.811616 2.956219 3.119226 0.000000 4.214255 4.625948 4.048909 5.511678 3.362274 4.026579 6.198549 3.165359 5.516020 2.961698 2.104213 6.354772 6.021983 3.205787 5.989763 3.578064 3.873878 5.601664 4.699369 5.104878 4.702615 1.845816 2.126457 2.239583 0.981398 0.000000 4.208724 5.035175 3.797591 5.296513 3.372591 4.073839 5.068413 3.992081 4.418124 3.091478 2.201398 5.451887 5.078297 3.125647 5.293991 4.597379 4.717097 4.616803 3.646838 3.944623 3.770414 3.103149 2.945158 3.534708 0.977962 1.536003 0.000000 3.644646 4.861768 3.440582 4.291140 2.767540 3.266642 3.278944 4.996136 2.980261 4.129426 3.525757 3.741019 3.247651 3.705913 3.748252 5.504854 5.287959 2.796084 1.833126 2.840787 2.966604 3.982877 3.368619 4.511923 2.853422 3.096623 1.894652 0.000000 3.613154 4.907517 3.109767 4.127123 3.105563 3.701577 3.398990 5.067722 2.164898 3.964980 3.526322 3.308203 3.008727 3.438384 3.412670 5.671884 5.414573 3.019709 2.162544 1.888218 2.134596 4.611147 3.963034 4.985430 3.289365 3.664737 2.372132 0.979498 0.000000 2.765075 3.949688 2.825033 3.500211 1.785407 2.328317 3.648652 4.439752 3.051178 3.896860 3.397551 3.539922 3.129943 3.370150 3.303232 4.826497 4.506758 2.939814 2.114284 3.050424 2.920377 3.346084 2.589111 3.843993 2.944711 2.893749 2.138837 0.983154 1.535896 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:.1088,1.5216,-.2315;1.2656,2.3152,-.4857;.2472,.977,1.0841;-1.0255,2.3829,-.2413;-.0347,.4396,-1.173;-.4473,.732,-1.9947;-4.2564,-1.8331,-1.1704;3.3097,.1949,.7328;-2.5822,-.0376,1.6154;2.2795,-.8447,1.8846;2.0503,-1.6033,1.3039;-3.4705,.9584,.3502;-3.5528,.249,-.3222;1.5369,-.2323,1.7642;-2.7042,1.4835,.069;3.6818,.763,.0256;2.9839,1.4184,-.1324;-3.5483,-1.2243,-1.4143;-2.7332,-1.6099,-1.0259;-1.9686,-.5696,2.1677;-1.1454,-.061,2.1291;2.3471,-.906,-1.8637;1.499,-.4417,-1.7111;2.972,-.3921,-1.3151;1.5643,-2.8262,.0351;1.9086,-2.2613,-.6898;.6023,-2.6506,.0183;-1.1273,-1.9068,-.1933;-1.4229,-1.6171,.6945;-.7346,-1.0894,-.5731; 0.5970219 0.3739353 0.3153603 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= 1.75D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59626247057 -1012.59626247 1 1.009320992883e+03 -4.566917013217e+03 1.469273184145e+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. PT4152.500S Tue Aug 1 00:59:24 2023 -24.64899 -24.64512 -24.64180 -19.12354 -19.12147 -19.11854 -19.11779 -19.11709 -19.11651 -19.11539 -19.11206 -19.11142 -6.85680 -1.19931 -1.15782 -1.15298 -1.02271 -1.01633 -1.01161 -1.00817 -1.00541 -1.00074 -0.99959 -0.99396 -0.98675 -0.57889 -0.54014 -0.53232 -0.52895 -0.52608 -0.52462 -0.52296 -0.51850 -0.51610 -0.51247 -0.49960 -0.49424 -0.43935 -0.42624 -0.42099 -0.41912 -0.41119 -0.40768 -0.40446 -0.40276 -0.39713 -0.39387 -0.39080 -0.38170 -0.37903 -0.37013 -0.35611 -0.32484 -0.32242 -0.31973 -0.31802 -0.31762 -0.31531 -0.31390 -0.31282 -0.30886 -0.00337 0.02447 0.02889 0.03137 0.06251 0.07590 0.07777 0.08650 0.08875 0.11138 0.11885 0.12446 0.13020 0.13234 0.13715 0.14073 0.14953 0.15242 0.16438 0.16970 0.17195 0.17434 0.17853 0.18205 0.19130 0.19388 0.19801 0.20984 0.21063 0.21682 0.22559 0.22649 0.23196 0.24146 0.24427 0.24624 0.25243 0.25662 0.25830 0.26227 0.26621 0.26795 0.27137 0.27701 0.27823 0.27981 0.28288 0.28965 0.30288 0.30707 0.31339 0.31596 0.32060 0.32847 0.34273 0.35944 0.36146 0.37395 0.39495 0.40405 0.41344 0.42085 0.43079 0.45866 0.47160 0.48785 0.49697 0.50501 0.50640 0.50847 0.52361 0.52801 0.53122 0.53557 0.53972 0.54947 0.55916 0.56314 0.57348 0.57882 0.59377 0.59960 0.60492 0.61650 0.63107 0.65062 0.66169 0.66510 0.66938 0.67955 0.69942 0.70870 0.72816 0.78871 0.94400 0.95508 0.96327 0.96954 0.97393 0.98404 0.98739 1.00346 1.01540 1.02018 1.02822 1.03211 1.04449 1.05322 1.06058 1.06161 1.06622 1.07600 1.08202 1.08445 1.09768 1.10041 1.11075 1.11578 1.14343 1.14458 1.18296 1.19515 1.19969 1.24174 1.24938 1.26221 1.28023 1.28884 1.30342 1.30829 1.32242 1.33234 1.33932 1.34605 1.34923 1.35995 1.36766 1.37630 1.38393 1.38812 1.39421 1.40228 1.40453 1.41136 1.42917 1.43952 1.44631 1.44917 1.46211 1.47469 1.48115 1.48514 1.49870 1.50370 1.51650 1.52357 1.54337 1.55283 1.56491 1.57134 1.58228 1.59890 1.60628 1.61853 1.64413 1.65042 1.67571 1.69187 1.70494 1.72902 1.75299 1.75396 1.76657 1.77063 1.79133 1.81700 1.83539 1.86871 1.97716 2.03471 2.07194 2.11349 2.12377 2.16417 2.16818 2.20844 2.23032 2.23993 2.26062 2.28000 2.29355 2.31155 2.31500 2.35913 2.36845 2.38998 2.39554 2.41492 2.42775 2.48921 2.50057 2.57517 2.63813 2.65729 2.67546 2.69229 2.70561 2.71795 2.72907 2.73226 2.73680 2.75003 2.77008 2.77555 2.78648 2.80127 2.81818 2.84245 3.07601 3.08064 3.09678 3.10498 3.11774 3.12105 3.12615 3.13722 3.14347 3.14808 3.15060 3.15373 3.15832 3.16261 3.17505 3.18193 3.21035 3.21720 3.23892 3.29863 3.33328 3.34072 3.34691 3.35184 3.38205 3.39103 3.39557 3.53816 3.66860 3.69042 3.72440 3.72774 3.74345 3.75510 3.78599 3.79430 3.80644 3.80923 3.82783 3.84946 3.85072 3.85978 3.87473 3.89359 3.91728 3.91808 3.92763 3.93635 3.94204 3.94802 3.95237 3.95704 3.97193 3.98231 4.09544 4.21490 4.23435 4.35640 4.65703 4.66752 5.01029 5.03200 5.03565 5.04055 5.05181 5.06931 5.08850 5.17334 5.20779 5.31708 5.35583 5.36338 5.40612 5.42855 5.43976 5.44491 5.47167 5.50105 5.58168 5.66684 5.69034 5.69288 5.69783 5.71974 5.72688 5.74755 5.78144 6.32972 6.34396 6.41331 6.42842 6.44101 6.45933 6.53081 6.66136 6.67499 14.55824 49.87380 49.90597 49.91454 49.92068 49.92557 49.93185 49.95520 49.95959 49.98344 66.83555 66.85115 66.86656 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 1.080065 -0.461561 -0.539772 -0.450958 -0.834943 0.336573 0.320953 0.386876 0.387532 -0.735614 0.404577 -0.732276 0.401070 0.310251 0.315771 -0.733882 0.323153 -0.732242 0.400352 -0.727129 0.326114 -0.778928 0.386308 0.371619 -0.792015 0.384455 0.395896 -0.852992 0.399322 0.441424 -1.00000 -6.0379 0.0507 -3.0574 6.7681 -129.8453 -113.4662 -103.9941 14.4775 6.0149 0.1839 -14.0768 2.3023 11.7744 14.4775 6.0149 0.1839 -95.1732 28.0207 -23.9449 -39.8689 -43.0951 -17.1117 -7.3890 33.5700 -0.9168 -0.8208 -3035.2115 -1507.6780 -906.3795 205.6322 56.8853 137.3305 13.5255 36.6165 0.5436 -665.2644 -733.6516 -354.8243 8.5846 19.7737 13.0618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF15 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5962625 RMSD=1.222e-09 Dipole=1.6579995,-0.6100267,-1.9922821 Quadrupole=-2.5105407,-6.4618779,8.9724186,11.6082146,1.7823456,-5.3115394 PG=C01 [X(B1F3H17O9)] 0 -0.7074737078 -1.2861474012 -0.2055019098 0 -2.0874968938 -1.6031082097 -0.0390426058 0 -0.1913351135 -0.9428694343 1.0837835285 0 -0.0385075859 -2.4598712982 -0.6564378233 0 -0.5014576738 -0.1767256833 -1.1024597788 0 -0.5228267583 -0.4542115098 -2.026292187 0 3.999475337 0.5469817598 -2.587749356 0 -2.6859797114 0.8499889047 1.9059582568 0 2.8160860459 -1.0153122818 0.5660123663 0 -1.0276923865 1.2949041099 2.627293665 0 -0.7449622611 2.0177464716 2.0249486383 0 2.8040828117 -2.0338036559 -0.9651714527 0 2.9105820563 -1.2938105848 -1.600139027 0 -0.6453181206 0.4994541206 2.2248242902 0 1.8525699092 -2.2253085249 -0.9596429564 0 -3.4522201079 0.5562701379 1.3692509309 0 -3.1369680196 -0.2584745186 0.9469705774 0 3.080460865 0.2524209448 -2.5714462914 0 2.6416265728 0.8181399132 -1.8996115513 0 2.6603201521 -0.4058429721 1.3202374543 0 1.7461776879 -0.6017955184 1.5725871542 0 -2.3117225713 1.9702316572 -0.8299719809 0 -1.6927643137 1.2343967791 -1.013384304 0 -2.8599968512 1.6106457464 -0.1049431523 0 -0.2985940495 3.1974216571 0.7018573535 0 -1.045363201 2.9004241097 0.1385896178 0 0.4682375245 2.7197265851 0.327443538 0 1.6305906397 1.4912227353 -0.5266163458 0 2.0774679085 0.9830362007 0.1815248925 0 0.8645662467 0.9202901631 -0.7586392109 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:-.7075,-1.2861,-.2055;-2.0875,-1.6031,-.039;-.1913,-.9429,1.0838;-.0385,-2.4599,-.6564;-.5015,-.1767,-1.1025;-.5228,-.4542,-2.0263;3.9995,.547,-2.5877;-2.686,.85,1.906;2.8161,-1.0153,.566;-1.0277,1.2949,2.6273;-.745,2.0177,2.0249;2.8041,-2.0338,-.9652;2.9106,-1.2938,-1.6001;-.6453,.4995,2.2248;1.8526,-2.2253,-.9596;-3.4522,.5563,1.3693;-3.137,-.2585,.947;3.0805,.2524,-2.5714;2.6416,.8181,-1.8996;2.6603,-.4058,1.3202;1.7462,-.6018,1.5726;-2.3117,1.9702,-.83;-1.6928,1.2344,-1.0134;-2.86,1.6106,-.1049;-.2986,3.1974,.7019;-1.0454,2.9004,.1386;.4682,2.7197,.3274;1.6306,1.4912,-.5266;2.0775,.983,.1815;.8646,.9203,-.7586; 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/ CONF15 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 1075.7516083013 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) -0.0346808127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425706 0.000000 1.430558 2.300453 0.000000 1.424250 2.305120 2.313660 0.000000 1.441455 2.383473 2.337266 2.371922 0.000000 2.010346 2.778006 3.165635 2.476638 0.964843 0.000000 5.584876 6.940463 5.767383 5.392257 4.794605 4.665709 0.000000 3.596641 3.187302 3.180183 4.952793 3.857053 4.673624 8.061050 0.000000 3.617189 4.975613 3.052526 3.424885 3.806983 4.264178 3.713137 5.962175 0.000000 3.845660 4.078114 2.844213 5.085245 4.043968 4.997015 7.282065 1.862308 4.935647 0.000000 3.986481 4.378704 3.155557 5.266685 3.828275 4.751050 6.778630 2.268340 4.899899 0.982475 0.000000 3.669757 4.997076 3.789576 2.890877 3.793967 3.832677 3.274473 6.833771 1.839019 6.218408 6.160487 0.000000 3.877551 5.245329 4.116854 3.308685 3.624580 3.560173 2.355754 6.943349 2.186024 6.331085 6.121330 0.980875 0.000000 3.016409 3.409654 1.894300 4.174625 3.398343 4.358494 6.688590 2.094958 4.126438 0.970017 1.534631 5.337774 5.521827 0.000000 2.829236 4.093747 3.161928 1.929541 3.123865 3.149132 3.865944 6.186078 2.172574 5.792575 5.801593 0.970609 1.548326 4.878997 0.000000 3.661691 2.916963 3.600317 4.985374 3.918372 4.596970 8.437162 0.980535 6.512045 2.829591 3.145647 7.162356 7.261221 2.934950 6.426642 0.000000 2.878671 1.970191 3.027188 4.125230 3.339575 3.963879 8.004488 1.533538 6.013051 3.112156 3.473458 6.488772 6.643233 2.900980 5.692021 0.970316 0.000000 4.723699 6.046804 5.049166 4.555409 3.895155 3.712170 0.965204 7.325031 3.394214 6.707503 6.235149 2.807726 1.833883 6.078377 3.200745 7.635269 7.162171 0.000000 4.302849 5.629278 4.475206 4.412931 3.391782 3.413018 1.546226 6.547272 3.077545 5.846715 5.320734 3.005520 2.149966 5.283610 3.281574 6.920188 6.531025 0.981822 0.000000 3.800638 5.081619 2.911399 3.925551 3.989837 4.618877 4.239525 5.522962 0.982126 4.266424 4.238673 2.809629 3.062632 3.544726 3.026676 6.187989 5.811161 3.969261 3.444693 0.000000 3.106500 4.277504 2.027120 3.406773 3.519719 4.257005 4.868823 4.675771 1.526071 3.521964 3.643132 3.100005 3.449770 2.712456 3.009868 5.329709 4.935015 4.436554 3.856710 0.968367 0.000000 3.683420 3.666688 4.079787 4.982312 2.821477 3.241798 6.704226 2.979988 6.095627 3.749331 3.256926 6.497849 6.206416 3.777813 5.912758 2.852473 2.967438 5.921085 5.196837 5.915263 5.371608 0.000000 2.824290 3.025986 3.375336 4.063446 1.848895 2.290444 5.945818 3.107540 5.280664 3.701421 3.277718 5.559235 5.284592 3.481850 4.953973 3.038501 2.856113 5.116201 4.443604 5.204375 4.678159 0.978878 0.000000 3.610385 3.305951 3.880112 4.983378 3.122890 3.663002 7.372114 2.156990 6.289972 3.304868 3.029116 6.789978 6.631068 3.401083 6.136232 1.906747 2.162602 6.573998 5.840955 6.047418 5.378276 0.977534 1.526191 0.000000 4.592698 5.176311 4.159253 5.823880 3.831656 4.563716 6.026586 3.558077 5.240879 2.803295 1.827963 6.306450 5.980733 3.117479 6.065813 4.167308 4.478802 5.550275 4.590590 4.703306 4.401513 2.811616 2.956219 3.119226 0.000000 4.214255 4.625948 4.048909 5.511678 3.362274 4.026579 6.198549 3.165359 5.516020 2.961698 2.104213 6.354772 6.021983 3.205787 5.989763 3.578064 3.873878 5.601664 4.699369 5.104878 4.702615 1.845816 2.126457 2.239583 0.981398 0.000000 4.208724 5.035175 3.797591 5.296513 3.372591 4.073839 5.068413 3.992081 4.418124 3.091478 2.201398 5.451887 5.078297 3.125647 5.293991 4.597379 4.717097 4.616803 3.646838 3.944623 3.770414 3.103149 2.945158 3.534708 0.977962 1.536003 0.000000 3.644646 4.861768 3.440582 4.291140 2.767540 3.266642 3.278944 4.996136 2.980261 4.129426 3.525757 3.741019 3.247651 3.705913 3.748252 5.504854 5.287959 2.796084 1.833126 2.840787 2.966604 3.982877 3.368619 4.511923 2.853422 3.096623 1.894652 0.000000 3.613154 4.907517 3.109767 4.127123 3.105563 3.701577 3.398990 5.067722 2.164898 3.964980 3.526322 3.308203 3.008727 3.438384 3.412670 5.671884 5.414573 3.019709 2.162544 1.888218 2.134596 4.611147 3.963034 4.985430 3.289365 3.664737 2.372132 0.979498 0.000000 2.765075 3.949688 2.825033 3.500211 1.785407 2.328317 3.648652 4.439752 3.051178 3.896860 3.397551 3.539922 3.129943 3.370150 3.303232 4.826497 4.506758 2.939814 2.114284 3.050424 2.920377 3.346084 2.589111 3.843993 2.944711 2.893749 2.138837 0.983154 1.535896 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:.1088,1.5216,-.2315;1.2656,2.3152,-.4857;.2472,.977,1.0841;-1.0255,2.3829,-.2413;-.0347,.4396,-1.173;-.4473,.732,-1.9947;-4.2564,-1.8331,-1.1704;3.3097,.1949,.7328;-2.5822,-.0376,1.6154;2.2795,-.8447,1.8846;2.0503,-1.6033,1.3039;-3.4705,.9584,.3502;-3.5528,.249,-.3222;1.5369,-.2323,1.7642;-2.7042,1.4835,.069;3.6818,.763,.0256;2.9839,1.4184,-.1324;-3.5483,-1.2243,-1.4143;-2.7332,-1.6099,-1.0259;-1.9686,-.5696,2.1677;-1.1454,-.061,2.1291;2.3471,-.906,-1.8637;1.499,-.4417,-1.7111;2.972,-.3921,-1.3151;1.5643,-2.8262,.0351;1.9086,-2.2613,-.6898;.6023,-2.6506,.0183;-1.1273,-1.9068,-.1933;-1.4229,-1.6171,.6945;-.7346,-1.0894,-.5731; 0.5970219 0.3739353 0.3153603 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= 3.92D-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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60276833781 -1012.64221795820 -0.039449620390 -1012.64240922936 -0.000191271157 -1012.64256498536 -0.000155756008 -1012.64257591545 -0.000010930086 -1012.64257691182 -0.000000996367 -1012.64257693504 -0.000000023219 -1012.64257694647 -0.000000011437 -1012.64257694648 -0.000000000011 -1012.64257695 9 1.009186252862e+03 -4.567441465250e+03 1.469886061723e+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. PT2926.100S Tue Aug 1 01:05:31 2023 -24.64700 -24.64317 -24.63987 -19.12319 -19.11936 -19.11799 -19.11744 -19.11674 -19.11613 -19.11499 -19.11166 -19.11111 -6.84670 -1.19560 -1.15486 -1.15003 -1.02116 -1.01481 -1.00963 -1.00679 -1.00379 -0.99928 -0.99788 -0.99250 -0.98523 -0.57547 -0.53773 -0.53083 -0.52708 -0.52447 -0.52312 -0.52140 -0.51702 -0.51443 -0.51067 -0.49687 -0.49149 -0.43799 -0.42513 -0.42074 -0.41824 -0.41088 -0.40751 -0.40429 -0.40255 -0.39678 -0.39374 -0.39058 -0.38116 -0.37855 -0.36925 -0.35494 -0.32484 -0.32209 -0.31978 -0.31796 -0.31756 -0.31533 -0.31391 -0.31274 -0.30890 -0.00377 0.02377 0.02826 0.03062 0.06106 0.07465 0.07679 0.08497 0.08752 0.10968 0.11707 0.12321 0.12816 0.13005 0.13491 0.13738 0.14589 0.15046 0.16115 0.16604 0.16896 0.17013 0.17581 0.17818 0.18765 0.18917 0.19500 0.20512 0.20618 0.21293 0.21820 0.22209 0.22783 0.23524 0.23714 0.24053 0.24649 0.24791 0.24996 0.25606 0.26155 0.26253 0.26530 0.26943 0.27098 0.27340 0.27863 0.27980 0.29172 0.29430 0.29868 0.29944 0.30604 0.31805 0.32874 0.34365 0.35671 0.35817 0.36842 0.38482 0.39409 0.39664 0.40214 0.41647 0.43966 0.44508 0.45245 0.46557 0.47979 0.48363 0.48956 0.49165 0.49307 0.49925 0.50567 0.51503 0.52286 0.53264 0.53456 0.54107 0.54511 0.55002 0.56303 0.56752 0.57351 0.58282 0.58807 0.59668 0.60823 0.61313 0.61989 0.62835 0.63402 0.64218 0.65195 0.65757 0.66080 0.67034 0.68064 0.69298 0.70365 0.71293 0.71615 0.71786 0.72482 0.73716 0.74026 0.75522 0.76436 0.77081 0.78333 0.79315 0.79784 0.80320 0.81571 0.82657 0.84242 0.85016 0.86433 0.87986 0.88725 0.88995 0.90009 0.90949 0.91966 0.92629 0.92872 0.93651 0.94528 0.95466 0.95773 0.96350 0.97455 0.98479 0.99033 0.99123 1.00289 1.00491 1.01345 1.01907 1.02535 1.02746 1.03257 1.03736 1.04381 1.04818 1.05144 1.05380 1.06628 1.07161 1.07342 1.08767 1.08962 1.09257 1.09638 1.11095 1.11592 1.12291 1.13307 1.14008 1.14373 1.15860 1.16276 1.17381 1.17939 1.19278 1.19441 1.19833 1.20996 1.21212 1.22494 1.23275 1.24034 1.24251 1.24631 1.25270 1.26798 1.27344 1.28657 1.29718 1.30374 1.31105 1.31299 1.32938 1.33594 1.34105 1.35746 1.37081 1.37794 1.38300 1.39154 1.39618 1.40194 1.40809 1.42091 1.42612 1.44463 1.45098 1.46340 1.47216 1.47942 1.48320 1.49196 1.50414 1.51371 1.52927 1.53240 1.53959 1.55834 1.56967 1.57215 1.58913 1.59365 1.60191 1.61904 1.62500 1.62838 1.66549 1.67115 1.69875 1.70703 1.71406 1.72011 1.73287 1.74780 1.75640 1.76971 1.77791 1.78427 1.80087 1.83510 1.83844 1.85975 1.87661 1.90803 1.93233 1.95450 1.97342 1.99695 2.00953 2.01673 2.02686 2.05247 2.09769 2.10636 2.12708 2.15881 2.17689 2.18104 2.19131 2.19571 2.21064 2.22620 2.23860 2.25175 2.25903 2.27818 2.28457 2.30415 2.33291 2.34488 2.36226 2.41148 2.52642 2.56985 2.59714 2.67777 2.70767 2.72042 2.74766 2.75317 2.75846 2.76594 2.77962 2.78956 2.79351 2.80230 2.83647 2.85352 2.86224 2.87586 2.88140 2.91167 2.92397 2.93465 2.99192 3.02130 3.10675 3.12234 3.13956 3.15821 3.17156 3.18750 3.19568 3.20820 3.23575 3.25084 3.26628 3.27365 3.27909 3.28830 3.32095 3.33065 3.33590 3.35370 3.35847 3.36820 3.38342 3.38795 3.42014 3.42553 3.43345 3.44821 3.45532 3.46197 3.48054 3.49196 3.49372 3.50048 3.50207 3.52043 3.52821 3.55044 3.55118 3.56049 3.57307 3.57994 3.59057 3.60723 3.61738 3.64171 3.64652 3.79750 3.81906 3.84673 3.86943 3.90814 3.90989 3.92273 3.96037 3.96479 3.99696 4.02138 4.04901 4.10128 4.11880 4.12924 4.13529 4.15053 4.15884 4.16324 4.17387 4.19151 4.19240 4.21513 4.21753 4.22942 4.23750 4.24471 4.26656 4.29973 4.32640 4.34204 4.35315 4.36811 4.37266 4.39562 4.40287 4.44021 4.64758 4.66192 4.66609 4.69476 4.70315 4.71496 4.73193 4.74179 4.74818 4.75322 4.76499 4.78187 4.78354 4.79269 4.80425 4.80590 4.81412 4.83581 4.86687 4.87745 4.89194 4.89515 4.90593 4.92406 4.93185 4.93783 4.95559 4.97726 4.99944 5.01597 5.02102 5.02749 5.03092 5.03820 5.04813 5.05186 5.05529 5.06378 5.08639 5.11647 5.13676 5.15699 5.16744 5.17668 5.19575 5.21366 5.21566 5.22596 5.22940 5.24177 5.25798 5.26203 5.26776 5.26886 5.27326 5.28463 5.29983 5.32463 5.32896 5.34000 5.34899 5.35182 5.36257 5.36735 5.37512 5.37906 5.39265 5.40370 5.41039 5.42541 5.43070 5.43861 5.44490 5.45565 5.46896 5.47896 5.49690 5.54146 5.55705 5.58025 5.59685 5.60402 5.60779 5.60919 5.61549 5.62017 5.63060 5.63522 5.63847 5.64155 5.64932 5.67091 5.68505 5.69439 5.70747 5.72839 5.74247 5.76957 5.80930 5.82037 5.82514 5.83515 5.84548 5.88429 5.88969 5.91087 5.92840 5.94389 5.99309 6.11943 6.46974 6.51286 6.53038 6.53920 6.58553 6.63252 6.65042 6.65568 6.66076 6.67702 6.68357 6.71650 6.75157 6.76876 6.80402 6.86199 6.86921 6.90572 6.94071 6.94711 6.97412 6.98267 6.99997 7.00772 7.01451 7.02348 7.02928 7.05246 7.06498 7.07394 7.08606 7.08751 7.10477 7.11471 7.12142 7.13550 7.13994 7.15725 7.24410 7.33368 7.38822 7.39768 7.45249 7.45679 7.66110 8.06754 8.08442 14.36114 14.36834 14.37390 14.37718 14.37878 14.38121 14.38271 14.38566 14.38891 14.39086 14.39203 14.39523 14.40041 14.41054 14.41153 14.43736 14.43768 14.44522 14.45734 14.46007 14.46251 14.47062 14.47403 14.50177 14.50658 14.54042 14.60132 14.67167 14.68199 14.70235 14.70602 14.71034 14.71412 14.71724 14.72115 14.79872 15.00114 15.07007 15.08619 15.08826 15.09397 15.09465 15.09706 15.10136 15.10230 16.02588 19.35159 19.36671 19.37111 19.38973 19.40314 19.40508 19.40972 19.44048 19.45504 19.49911 19.54507 19.57886 19.61262 19.65110 19.66953 50.00963 50.04451 50.05082 50.05467 50.06346 50.06528 50.07437 50.09164 50.20630 66.99584 67.07180 67.07858 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 1.385386 -0.567293 -0.529528 -0.536774 -0.975803 0.309591 0.292420 0.408830 0.423781 -0.809778 0.421032 -0.777840 0.427990 0.375169 0.348660 -0.771816 0.341473 -0.762192 0.455455 -0.791278 0.349101 -0.829677 0.451729 0.370077 -0.822236 0.404510 0.400325 -0.881029 0.383512 0.506204 -1.00000 -5.8595 -0.1301 -2.9394 6.5568 -127.2352 -112.1202 -102.6354 13.7979 5.8366 0.0393 -13.2383 1.8767 11.3616 13.7979 5.8366 0.0393 -91.3647 25.5996 -23.1645 -38.1933 -42.6721 -16.1764 -7.3224 31.8545 -0.1905 -0.7930 -2976.7240 -1489.9611 -894.0314 197.8064 53.8568 130.1366 11.3948 36.4984 -0.3180 -659.0859 -719.8791 -352.4941 8.2029 18.1933 11.7794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF15 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6425769 RMSD=6.764e-09 Dipole=1.6383971,-0.5280942,-1.9212605 Quadrupole=-2.3329404,-6.3840032,8.7169436,10.9843899,1.6683366,-4.961701 PG=C01 [X(B1F3H17O9)] 0 -0.7074737078 -1.2861474012 -0.2055019098 0 -2.0874968938 -1.6031082097 -0.0390426058 0 -0.1913351135 -0.9428694343 1.0837835285 0 -0.0385075859 -2.4598712982 -0.6564378233 0 -0.5014576738 -0.1767256833 -1.1024597788 0 -0.5228267583 -0.4542115098 -2.026292187 0 3.999475337 0.5469817598 -2.587749356 0 -2.6859797114 0.8499889047 1.9059582568 0 2.8160860459 -1.0153122818 0.5660123663 0 -1.0276923865 1.2949041099 2.627293665 0 -0.7449622611 2.0177464716 2.0249486383 0 2.8040828117 -2.0338036559 -0.9651714527 0 2.9105820563 -1.2938105848 -1.600139027 0 -0.6453181206 0.4994541206 2.2248242902 0 1.8525699092 -2.2253085249 -0.9596429564 0 -3.4522201079 0.5562701379 1.3692509309 0 -3.1369680196 -0.2584745186 0.9469705774 0 3.080460865 0.2524209448 -2.5714462914 0 2.6416265728 0.8181399132 -1.8996115513 0 2.6603201521 -0.4058429721 1.3202374543 0 1.7461776879 -0.6017955184 1.5725871542 0 -2.3117225713 1.9702316572 -0.8299719809 0 -1.6927643137 1.2343967791 -1.013384304 0 -2.8599968512 1.6106457464 -0.1049431523 0 -0.2985940495 3.1974216571 0.7018573535 0 -1.045363201 2.9004241097 0.1385896178 0 0.4682375245 2.7197265851 0.327443538 0 1.6305906397 1.4912227353 -0.5266163458 0 2.0774679085 0.9830362007 0.1815248925 0 0.8645662467 0.9202901631 -0.7586392109