Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization 9-agua-BF3/ CONF182 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.831,-1.2949,.7942;.0842,-.124,.6917;.1737,-2.187,1.6732;.8722,-1.9375,-.4836;2.713,-1.6969,1.3913;-.5329,2.7577,-.1925;-2.3032,-1.523,-.6836;-1.1872,1.5629,-1.429;-1.6856,1.274,2.2192;-1.8643,2.0063,.247;-2.6045,.3135,1.4807;-1.1104,-2.0452,-1.4667;1.3028,4.0046,-.1584;1.6396,2.5623,.2885;-1.6499,-1.8482,1.4985;-3.1578,-2.1926,1.612;2.0753,.696,-1.6571;1.5267,-.688,-1.9593;.0095,.6317,-2.3301;-1.4065,-.077,-2.0321;2.6693,.4779,.5245;3.7989,1.4545,.0498;2.1489,-.9349,1.2492;-1.3998,2.4115,-.5309;-2.456,1.2589,1.6455;-1.9289,-1.5498,-1.5802;.9577,3.2604,.3368;-2.5392,-1.5756,1.2162;1.5732,.2024,-2.3283;-.9789,.8016,-2.2621;2.8586,1.2819,-.0244; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121538/Gau-235180.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121538/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF182 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 R33 1 1 1 1 3 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 15 23 24 27 26 28 24 30 25 24 25 25 28 26 27 27 31 28 28 29 31 29 29 30 26 30 23 31 31 1.3926 1.4144 1.4308 1.44 1.8631 0.9587 0.9929 1.6597 0.972 1.9151 1.2538 1.1476 0.9606 0.9926 1.6924 0.9711 1.9087 0.9634 0.9583 0.9771 1.7953 0.972 0.9591 0.9727 1.9033 0.965 1.6216 1.0051 1.6268 1.0039 1.6709 0.9918 0.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 26 29 1 1 5 6 6 8 9 9 10 7 7 12 6 6 13 7 7 7 11 11 15 17 17 18 8 8 19 14 14 14 17 17 21 1 1 1 1 1 1 3 7 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 28 31 5 21 21 8 10 10 10 11 11 12 20 20 13 14 14 11 15 16 15 16 16 18 19 19 19 20 20 17 21 22 21 22 22 109.0742 109.1103 107.6872 106.5682 112.742 111.602 106.3745 164.1069 163.8515 112.7433 111.061 123.5763 109.3989 106.4828 111.3746 101.8977 103.8482 110.0681 103.4606 110.791 103.0237 113.1953 113.2406 106.1368 96.5733 100.5509 120.4346 105.5796 123.8717 106.8499 103.2514 111.3565 101.4347 109.8579 109.6934 106.6452 95.1411 110.6153 121.5992 98.4319 121.6964 106.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 24 25 27 3 29 26 23 24 24 24 25 27 3 29 26 23 6 8 10 11 14 15 19 20 21 6 8 10 11 14 15 19 20 21 27 30 25 28 31 28 30 30 31 27 30 25 28 31 28 30 30 31 1 1 1 2 2 6 1 1 8 1 1 1 2 2 6 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4978 173.874 170.0774 180.462 170.1984 173.8767 173.6318 171.3156 178.0397 181.0692 175.674 175.3691 172.5281 171.1962 183.2049 177.3964 184.963 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 2 4 23 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 8 8 8 8 10 10 28 28 26 26 26 6 6 10 10 9 9 9 10 10 10 7 7 12 12 6 6 6 13 13 13 31 31 29 29 29 17 17 18 18 1 1 1 1 1 1 1 1 1 3 3 3 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 17 17 17 17 17 29 29 29 29 3 3 3 23 23 23 23 23 23 28 28 28 31 31 31 31 31 31 25 25 25 25 27 27 27 27 26 26 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 29 29 31 31 31 30 30 30 30 15 15 15 5 21 5 21 5 21 7 11 16 14 17 22 14 17 22 9 11 9 11 13 14 13 14 12 20 11 15 16 19 20 19 20 7 15 16 7 15 16 8 19 8 19 17 21 22 17 21 22 18 19 14 21 22 8 20 8 20 31.0477 -86.6162 150.6191 176.8759 -39.6076 56.5053 -159.9782 -63.3975 80.119 44.1074 -53.292 169.5043 57.1657 -39.1862 -165.025 -166.6852 96.9629 -28.8759 -11.3268 -119.8511 105.3863 -3.1381 88.3148 -31.9391 -152.027 87.7191 20.1017 -89.6982 102.3573 -4.8881 -121.7217 6.1313 123.2181 -111.4236 5.6632 -119.0424 -16.7104 104.861 -13.7496 88.5823 -149.8463 -3.1747 113.741 -112.0755 4.8402 36.012 -64.2718 166.8454 -85.9834 173.7328 44.8499 -25.5254 82.5805 -99.4769 12.2828 128.1563 -1.0668 -117.9238 107.0894 -9.7675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1115.4567715211 31 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= 394 RedAO= T EigKep= 1.29D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 59 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00115 0.00134 0.00225 0.00339 0.00441 0.00480 0.00646 0.00655 0.00800 0.00888 0.00985 0.01204 0.01239 0.01468 0.02097 0.02134 0.02242 0.02391 0.02489 0.02651 0.02951 0.03152 0.03255 0.03537 0.03802 0.03888 0.04300 0.04603 0.04762 0.04941 0.05085 0.05356 0.05615 0.05887 0.06135 0.06229 0.06513 0.06904 0.07150 0.07253 0.07427 0.07517 0.08138 0.08524 0.08733 0.08910 0.09206 0.09790 0.10320 0.10695 0.11564 0.11702 0.11890 0.12385 0.12553 0.13405 0.14384 0.14875 0.15642 0.16714 0.19102 0.22979 0.25263 0.28050 0.32151 0.34027 0.40111 0.42502 0.45040 0.45648 0.46979 0.47871 0.49736 0.49958 0.51192 0.52024 0.52626 0.52961 0.54213 0.54700 0.55621 0.55697 0.55712 0.56401 0.58848 0.64654 -2.09097442e-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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.67315 2.68560 2.74006 2.70491 3.41675 1.81480 1.86128 3.30687 1.84339 3.57856 2.59917 2.04953 1.83236 1.86454 3.32570 1.83153 3.88426 1.83497 1.81646 1.84802 3.44991 1.84572 1.81849 1.84433 3.58569 1.83401 3.02490 1.91388 3.02129 1.91335 3.27975 1.86831 1.81817 1.90282 1.87498 1.88001 1.86004 1.99259 1.94990 2.02327 2.78749 2.81891 1.97575 1.89928 2.24936 1.89180 1.83608 1.89587 1.64457 1.78766 2.09608 1.80811 2.02083 1.81406 2.09353 2.05256 1.86107 1.64290 1.74665 2.13282 1.79921 2.21188 1.85932 1.80635 1.97785 1.80861 1.90207 1.90862 1.84568 1.59593 2.04281 2.10469 1.72995 2.08406 1.86828 2.99221 3.11610 2.85725 2.53416 3.15908 2.88901 3.01266 3.01395 2.92222 3.10232 3.14847 3.04598 3.04369 2.98932 2.97239 3.22982 3.03531 3.23968 0.64941 -1.36937 2.75253 3.09671 -0.56537 0.98091 -2.68116 -1.13123 1.48988 0.66016 -0.98418 2.87486 0.87188 -0.73469 -2.88442 -2.96824 1.70838 -0.44135 -0.82618 -2.63127 1.11627 -0.68882 -2.88630 -0.60484 -0.90400 1.37746 0.32888 -1.64480 1.68479 -0.13189 -2.17329 0.13156 2.13314 -1.84831 0.15326 -1.43860 0.30927 2.36958 0.10889 1.85676 -2.36611 0.06358 2.07330 -1.87909 0.13064 0.64463 -1.09737 2.81077 3.11309 1.37108 -1.00396 -0.37430 1.57260 -1.84086 0.21321 2.22989 -0.01193 -2.02592 1.90769 -0.10630 -0.00005 -0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00018 -0.00026 -0.00003 -0.00008 -0.00001 0.00000 -0.00002 0.00000 -0.00012 0.00099 -0.00040 0.00000 -0.00012 0.00110 -0.00002 0.00027 -0.00001 0.00001 -0.00006 0.00072 0.00001 -0.00000 0.00003 -0.00079 -0.00003 -0.00044 0.00007 -0.00059 0.00013 0.00008 -0.00003 -0.00000 -0.00015 0.00009 0.00004 0.00004 -0.00006 0.00004 -0.00001 -0.00012 0.00043 -0.00001 0.00003 0.00013 -0.00020 -0.00011 0.00025 0.00006 0.00002 0.00062 -0.00006 0.00029 0.00039 -0.00026 -0.00035 0.00036 -0.00031 0.00034 -0.00002 -0.00037 0.00038 -0.00005 0.00003 0.00064 0.00036 -0.00009 -0.00035 -0.00009 0.00035 -0.00016 -0.00037 -0.00001 0.00034 0.00000 0.00006 -0.00007 -0.00045 -0.00065 0.00037 0.00023 0.00012 -0.00010 -0.00024 0.00037 -0.00007 0.00000 0.00072 0.00013 -0.00024 0.00011 0.00017 0.00037 0.00025 0.00020 0.00015 0.00017 0.00044 0.00037 0.00064 0.00032 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0.00285 0.00299 0.00014 0.00051 0.00055 0.00091 2.67308 2.68566 2.74000 2.70489 3.41682 1.81479 1.86128 3.30696 1.84338 3.57858 2.60022 2.04912 1.83235 1.86443 3.32670 1.83152 3.88445 1.83497 1.81646 1.84795 3.45064 1.84570 1.81849 1.84433 3.58517 1.83398 3.02440 1.91396 3.02053 1.91351 3.28013 1.86824 1.81816 1.90274 1.87505 1.88009 1.86005 1.99255 1.94988 2.02339 2.78727 2.81935 1.97563 1.89930 2.24959 1.89169 1.83602 1.89601 1.64454 1.78775 2.09651 1.80809 2.02095 1.81441 2.09326 2.05230 1.86124 1.64266 1.74694 2.13270 1.79881 2.21233 1.85929 1.80635 1.97847 1.80896 1.90196 1.90836 1.84562 1.59625 2.04269 2.10432 1.72991 2.08437 1.86831 2.99222 3.11606 2.85684 2.53366 3.15941 2.88916 3.01263 3.01414 2.92190 3.10248 3.14845 3.04586 3.04428 2.98943 2.97204 3.23009 3.03555 3.24008 0.64963 -1.36920 2.75276 3.09700 -0.56481 0.98129 -2.68052 -1.13081 1.49057 0.65931 -0.98480 2.87386 0.87153 -0.73523 -2.88519 -2.96866 1.70777 -0.44219 -0.82659 -2.63174 1.11567 -0.68949 -2.88565 -0.60459 -0.90326 1.37779 0.32723 -1.64691 1.68683 -0.12943 -2.17097 0.13159 2.13288 -1.84823 0.15307 -1.43821 0.30990 2.37015 0.10915 1.85727 -2.36567 0.06359 2.07312 -1.87936 0.13017 0.64416 -1.09803 2.81079 3.11217 1.36999 -1.00438 -0.37747 1.57011 -1.83795 0.21606 2.23288 -0.01179 -2.02541 1.90824 -0.10538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.001652 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.038796e-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 R33 1 1 1 1 3 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 15 23 24 27 26 28 24 30 25 24 25 25 28 26 27 27 31 28 28 29 31 29 29 30 26 30 23 31 31 1.4146 1.4212 1.45 1.4314 1.8081 0.9603 0.9849 1.7499 0.9755 1.8937 1.3754 1.0846 0.9696 0.9867 1.7599 0.9692 2.0555 0.971 0.9612 0.9779 1.8256 0.9767 0.9623 0.976 1.8975 0.9705 1.6007 1.0128 1.5988 1.0125 1.7356 0.9887 0.9621 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 26 29 1 1 5 6 6 8 9 9 10 7 7 12 6 6 13 7 7 7 11 11 15 17 17 18 8 8 19 14 14 14 17 17 21 1 1 1 1 1 1 3 7 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 28 31 5 21 21 8 10 10 10 11 11 12 20 20 13 14 14 11 15 16 15 16 16 18 19 19 19 20 20 17 21 22 21 22 22 109.0238 107.4284 107.7167 106.5726 114.1673 111.7213 115.9247 159.7115 161.5119 113.2022 108.8208 128.8786 108.392 105.1995 108.6255 94.2267 102.4256 120.0963 103.5968 115.7851 103.9383 119.9505 117.6033 106.6312 94.131 100.0759 122.2018 103.0873 126.7314 106.5309 103.4962 113.3223 103.6255 108.9807 109.3557 105.7499 91.44 117.0442 120.5897 99.119 119.4078 107.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 24 25 27 3 29 26 23 24 24 24 25 27 3 29 26 6 8 10 11 14 15 19 20 21 6 8 10 11 14 15 19 20 27 30 25 28 31 28 30 30 31 27 30 25 28 31 28 30 30 1 1 1 2 2 6 1 1 8 1 1 1 2 2 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.4412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5391 163.7085 145.1966 181.0022 165.5283 172.6126 172.6867 167.4311 177.7501 180.3941 174.522 174.3908 171.2752 170.3055 185.0552 173.9105 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 2 4 23 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 8 8 8 8 10 10 28 28 26 26 26 6 6 10 10 9 9 9 10 10 10 7 7 12 12 6 6 6 13 13 13 31 31 29 29 29 17 17 18 1 1 1 1 1 1 1 1 1 3 3 3 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 17 17 17 17 17 29 29 29 3 3 3 23 23 23 23 23 23 28 28 28 31 31 31 31 31 31 25 25 25 25 27 27 27 27 26 26 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 29 29 31 31 31 30 30 30 15 15 15 5 21 5 21 5 21 7 11 16 14 17 22 14 17 22 9 11 9 11 13 14 13 14 12 20 11 15 16 19 20 19 20 7 15 16 7 15 16 8 19 8 19 17 21 22 17 21 22 18 19 14 21 22 8 20 8 37.2087 -78.4592 157.7083 177.4281 -32.3934 56.2022 -153.6193 -64.8148 85.3637 37.8246 -56.3895 164.7176 49.9549 -42.0946 -165.2651 -170.0677 97.8828 -25.2877 -47.3367 -150.7609 63.9576 -39.4667 -165.3728 -34.6548 -51.7956 78.9224 18.8435 -94.2399 96.5316 -7.5566 -124.5206 7.5379 122.2199 -105.9006 8.7814 -82.4258 17.7196 135.767 6.2389 106.3843 -135.5683 3.6428 118.7913 -107.6637 7.4848 36.9346 -62.8749 161.0452 178.3669 78.5573 -57.5226 -21.4456 90.1033 -105.4733 12.2162 127.7634 -0.6837 -116.0766 109.3025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344093137 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.831,-1.2949,.7942;.0842,-.124,.6917;.1737,-2.187,1.6732;.8722,-1.9375,-.4836;2.713,-1.6969,1.3913;-.5329,2.7577,-.1924;-2.3032,-1.523,-.6836;-1.1872,1.5629,-1.429;-1.6856,1.2741,2.2192;-1.8643,2.0063,.247;-2.6045,.3135,1.4807;-1.1104,-2.0452,-1.4667;1.3028,4.0046,-.1584;1.6396,2.5623,.2885;-1.6499,-1.8482,1.4985;-3.1578,-2.1926,1.612;2.0753,.696,-1.6571;1.5267,-.688,-1.9593;.0095,.6317,-2.3301;-1.4065,-.077,-2.0321;2.6693,.4779,.5245;3.7989,1.4545,.0498;2.1489,-.9349,1.2492;-1.3998,2.4115,-.5309;-2.456,1.2589,1.6455;-1.9289,-1.5499,-1.5802;.9577,3.2604,.3368;-2.5392,-1.5756,1.2162;1.5732,.2025,-2.3283;-.9789,.8016,-2.2621;2.8586,1.2819,-.0244; 0.000000 1.392560 0.000000 1.414432 2.286305 0.000000 1.430799 2.300224 2.280786 0.000000 2.014948 3.142279 2.601481 2.638428 0.000000 4.388285 3.076786 5.331926 4.909551 5.734760 0.000000 3.472658 3.090096 3.482914 3.208657 5.431205 4.658262 0.000000 4.145248 2.993315 5.053517 4.169913 5.813111 1.839717 3.365193 0.000000 3.868317 2.723988 3.966597 4.915449 5.372171 3.057091 4.078118 3.693449 0.000000 4.296725 2.921049 4.875530 4.855471 5.997876 1.590662 3.676218 1.861241 2.111285 0.000000 3.855060 2.836071 3.742765 4.584030 5.685615 3.614490 2.854413 3.469348 1.520641 2.221531 0.000000 3.073100 3.126858 3.395399 2.215691 4.786269 5.002471 1.519480 3.609146 4.993436 4.463143 4.059957 0.000000 5.405093 4.387853 6.554820 5.966560 6.074355 2.219455 6.620735 3.711630 4.694666 3.766722 5.619428 6.643467 0.000000 3.973332 3.130160 5.159620 4.629561 4.528687 2.233692 5.760258 3.455322 4.055167 3.547969 4.948818 5.645561 1.547109 0.000000 2.637700 2.575081 1.863075 3.209055 4.366900 5.031978 2.300870 4.518909 3.204525 4.058200 2.363177 3.020380 6.761620 5.633599 0.000000 4.169625 3.954347 3.332123 4.549523 5.895875 5.886499 2.539375 5.218763 3.814884 4.600727 2.569809 3.700343 7.838166 6.882997 1.550879 0.000000 3.394196 3.186493 4.797775 3.124054 3.927515 3.632970 5.004307 3.383359 5.431794 4.567565 5.647347 4.207014 3.713473 2.730983 5.505272 6.812962 0.000000 2.904081 3.070308 4.156037 2.041382 3.694748 4.385967 4.122306 3.565580 5.623941 4.860663 5.468436 3.006523 5.031319 3.953437 4.836691 6.079734 1.519099 0.000000 3.761382 3.115812 4.898872 3.279493 5.155616 3.063229 3.564099 1.763814 4.897160 3.470151 4.632107 3.027469 4.214878 3.638866 4.854082 5.792162 2.173589 2.044849 0.000000 3.804938 3.105440 4.547372 3.324456 5.595883 3.490394 2.171095 1.761037 4.469548 3.121552 3.731952 2.069054 5.245063 4.650779 3.957474 4.563172 3.586190 2.997086 1.611250 0.000000 2.568016 2.659479 3.827390 3.174838 2.341553 3.995713 5.494467 4.457141 4.740398 4.792325 5.362330 4.961588 3.843400 2.336819 5.001511 6.501498 2.271554 2.972185 3.904759 4.843165 0.000000 4.113561 4.086844 5.388651 4.511684 3.593049 4.530049 6.829292 5.201860 5.900723 5.693380 6.659778 6.216843 3.574468 2.438550 6.534219 8.008579 2.541618 3.713413 4.549774 5.811689 1.566863 0.000000 1.439967 2.287179 2.376731 2.374388 0.958700 4.785961 4.889090 4.953955 4.530318 5.075468 4.920078 4.385513 5.205388 3.662305 3.915031 5.465787 3.333484 3.277587 4.454569 4.913654 1.670903 3.141681 0.000000 4.524363 3.182134 5.336690 4.906947 6.122819 0.992858 4.039826 1.253750 2.989771 0.992580 3.146352 4.563084 3.159196 3.151488 4.725070 5.374072 4.035733 4.495751 2.896659 2.906269 4.627110 5.317781 5.192329 0.000000 4.248687 3.045465 4.334782 5.082036 5.959887 3.053247 3.631399 3.339919 0.960631 1.692436 0.971074 4.734315 4.992139 4.507111 3.213324 3.522277 5.635283 5.713763 4.719884 4.051035 5.304270 6.458145 5.116127 2.679714 0.000000 3.649632 3.353710 3.925778 3.033053 5.513506 4.735948 0.971961 3.203518 4.740116 3.998596 3.646556 0.963414 6.581609 5.756381 3.105656 3.480437 4.591656 3.581645 3.013175 1.626788 5.448399 6.670136 5.001248 4.131993 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4.066849 0.000000 4.665600 3.491221 5.709334 5.322558 5.588769 1.749918 5.946729 3.339419 3.638303 3.112594 4.905466 5.808593 0.961227 0.977931 6.082454 7.206822 3.349236 4.533152 3.815580 4.705324 3.386851 3.392885 4.661046 2.727359 4.048345 5.851464 0.000000 3.504214 3.317817 2.755603 3.843788 5.295180 5.275514 1.893694 4.543722 2.872131 4.046326 2.055461 3.004840 6.688143 6.144284 0.976716 0.962303 5.960750 5.215434 4.998506 3.811338 5.797497 7.257084 4.837056 4.787869 2.901508 2.828946 6.272467 0.000000 3.444234 3.191778 4.762778 2.841608 4.322053 3.964363 4.503226 3.154172 4.738638 4.590382 5.636261 3.419390 4.902852 3.458146 5.421930 6.613887 0.975975 0.970515 1.600710 2.962292 3.055670 3.460683 3.743173 4.146247 5.367361 3.833511 4.010598 5.725066 0.000000 4.172230 3.308127 5.048111 3.750119 5.857550 2.918008 3.171809 1.084564 3.890942 2.924180 4.207567 2.937100 4.968632 4.092424 4.783725 5.489319 3.136767 2.938206 1.012780 1.012502 4.721196 5.394602 5.110609 2.459775 4.060379 2.603131 4.079325 4.625035 2.606218 0.000000 3.356720 3.036436 4.680820 3.850569 3.419163 3.885233 5.922365 4.411129 4.397826 4.829453 5.804706 5.158684 3.273398 1.825611 5.803635 7.254568 1.897467 3.034416 3.761490 4.917864 0.988666 0.962132 2.706247 4.589233 5.228933 5.652942 2.796800 6.348744 2.839985 4.543344 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6991,-1.5739,-.3581;.0971,-.3188,-.6096;1.9931,-1.593,-.9454;.8936,-1.6831,1.0746;.1689,-3.4752,-.7557;-1.9022,2.2266,-.5622;2.4405,1.0376,1.081;-.8235,2.1607,1.0343;.5492,1.1211,-1.7367;-.4198,2.6823,-.7815;1.751,2.0186,-1.5523;1.7724,-.1347,1.8014;-3.3232,1.1276,-2.1238;-2.8931,.1249,-1.0157;2.9203,-.0428,-.8657;4.1441,.9126,-.7995;-2.1351,-.9542,1.3013;-.7894,-1.2609,1.9582;-1.0308,.7821,2.0207;.4431,1.435,1.9279;-1.8205,-2.0392,-.6727;-3.366,-2.2283,-.4821;-.1834,-2.587,-.8517;-1.178,2.7551,-.1543;.8277,2.0435,-1.8458;1.9189,.8222,1.8767;-3.0496,1.0717,-1.2041;3.1949,.8688,-.6477;-1.5859,-.7184,2.0728;-.542,1.6669,1.958;-2.6571,-1.5816,-.4117; 0.5177458 0.4548801 0.3731352 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -6.40933570e-01 -8.09500822e-01 -7.42125796e-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 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.005123313 -0.001122246 0.003025867 -0.006047108 0.008359204 -0.002498259 -0.006294014 -0.004092067 0.004447937 -0.000935095 -0.001417774 -0.008725135 0.000765376 -0.001702213 0.000344179 -0.000839861 -0.000607177 0.000260777 -0.001593091 -0.000547231 0.002952794 0.000324340 -0.000579187 -0.000473576 0.002794289 -0.000248734 0.002539520 -0.000006122 0.000167711 -0.000079870 -0.000380233 -0.004009893 -0.000062403 0.004524719 -0.002640784 0.001279454 0.001934631 0.003496254 -0.001007781 0.003053273 -0.002023896 -0.000137057 0.005126404 -0.001696169 0.001662538 -0.002040398 -0.002189941 0.001605928 0.002353266 0.001545496 0.001838461 0.000197999 -0.004820138 0.002603874 -0.000887146 0.000344537 -0.000062759 0.000365191 0.001004760 -0.000491351 -0.000210117 -0.003137067 0.002031416 0.003084989 0.000654565 0.000370164 0.003146897 0.001775391 0.000118036 -0.001304707 0.002912248 0.001518792 -0.002018209 0.002609602 -0.001581805 -0.001366699 0.001464354 -0.001820527 -0.003301674 -0.000399785 0.000994843 -0.000706872 0.004155871 -0.003484168 -0.001098184 0.001799238 -0.002071163 -0.000479362 -0.001181004 -0.002579982 -0.003285795 0.002126075 -0.002518744 0.008725135 0.002643044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99328098412 -1012.99328174028 -0.000000756168 -1012.99328172590 0.000000014388 -1012.99328175971 -0.000000033811 -1012.99328175989 -0.000000000185 -1012.99328175995 -0.000000000055 -1012.99328175993 0.000000000018 -1012.99328176 7 1.009878568295e+03 -4.643658480106e+03 1.500026770130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT61531.800S Wed Mar 13 10:14:04 2024 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.822493 -0.332852 -0.397566 -0.426218 0.274787 0.440486 0.374659 0.559671 0.251920 0.456772 0.386949 0.276760 0.267704 0.403949 0.297871 0.307176 0.365774 0.272041 0.444510 0.454659 0.395714 0.303333 -0.713531 -0.788539 -0.610980 -0.628734 -0.669981 -0.681736 -0.617848 -0.744828 -0.744416 -0.00000 -24.65426 -24.65264 -24.65188 -19.17407 -19.16199 -19.15872 -19.14124 -19.14101 -19.14051 -19.13462 -19.13017 -19.12701 -6.86364 -1.20800 -1.16487 -1.16253 -1.08119 -1.05163 -1.04972 -1.03570 -1.03120 -1.02713 -1.02299 -1.01707 -1.01195 -0.59200 -0.58143 -0.57800 -0.57699 -0.57187 -0.55814 -0.55231 -0.54841 -0.54733 -0.53500 -0.53225 -0.51068 -0.50292 -0.45615 -0.45222 -0.44626 -0.43728 -0.43220 -0.42807 -0.41595 -0.41333 -0.40468 -0.40260 -0.39593 -0.39166 -0.38658 -0.37982 -0.36919 -0.35446 -0.35332 -0.33944 -0.33858 -0.33736 -0.33371 -0.32839 -0.32053 -0.02184 -0.00725 0.00873 0.02444 0.03692 0.05376 0.06655 0.07472 0.07628 0.08382 0.10562 0.11566 0.11798 0.12453 0.12715 0.13207 0.13732 0.13759 0.14340 0.15289 0.15702 0.16536 0.17196 0.17608 0.17852 0.18540 0.19035 0.19242 0.19663 0.20641 0.20836 0.20938 0.21835 0.22120 0.22752 0.22986 0.23641 0.23865 0.24562 0.24768 0.25120 0.26110 0.26548 0.26984 0.27152 0.28392 0.28711 0.29076 0.29597 0.29739 0.30637 0.30963 0.31084 0.31828 0.32506 0.33276 0.34015 0.34831 0.35445 0.37845 0.38670 0.40055 0.40773 0.41368 0.43323 0.44184 0.45378 0.45814 0.47504 0.48031 0.49087 0.49475 0.49717 0.51004 0.51680 0.52481 0.52866 0.53648 0.54440 0.55519 0.56003 0.57978 0.58608 0.59590 0.60128 0.61692 0.61994 0.62870 0.63616 0.64510 0.64839 0.65777 0.66808 0.67671 0.70488 0.75678 0.91849 0.93372 0.95312 0.95795 0.96253 0.96700 0.97694 0.98453 0.99310 1.00022 1.00164 1.01225 1.02297 1.03561 1.03749 1.03778 1.04788 1.05001 1.05664 1.06214 1.06900 1.07609 1.08289 1.09494 1.10530 1.11408 1.11934 1.13013 1.19324 1.20595 1.23598 1.24679 1.25516 1.25685 1.27500 1.28242 1.28614 1.29760 1.30428 1.31408 1.33073 1.33933 1.35074 1.36032 1.37490 1.38179 1.38970 1.39991 1.41321 1.42097 1.42902 1.43860 1.45579 1.45946 1.47940 1.48573 1.49883 1.51459 1.51907 1.52653 1.53703 1.54247 1.55782 1.57314 1.58162 1.60501 1.61025 1.61278 1.64114 1.64992 1.66917 1.68068 1.68721 1.69834 1.71847 1.72723 1.74110 1.74842 1.76209 1.77189 1.78841 1.81041 1.82598 1.84362 1.85496 1.97903 1.99977 2.01525 2.02150 2.04176 2.05410 2.11165 2.13005 2.13914 2.19249 2.19754 2.21418 2.22683 2.25960 2.27690 2.27719 2.29662 2.30615 2.32719 2.34980 2.37293 2.38067 2.39712 2.41270 2.42479 2.47825 2.48851 2.52111 2.56123 2.61763 2.62232 2.64291 2.66526 2.67871 2.69238 2.71178 2.73288 2.74957 2.77122 2.79676 2.80783 2.83360 2.95319 3.05368 3.06844 3.07478 3.10106 3.11395 3.11937 3.12308 3.12450 3.12963 3.13551 3.14538 3.15169 3.15733 3.16354 3.18432 3.22471 3.25541 3.27831 3.28860 3.28964 3.30426 3.32259 3.32652 3.34162 3.35655 3.36782 3.51976 3.54765 3.66009 3.66771 3.69177 3.69571 3.70471 3.72474 3.73349 3.78028 3.79760 3.80209 3.82903 3.84249 3.84693 3.84926 3.86053 3.87400 3.88069 3.89632 3.90085 3.91097 3.91216 3.92655 3.92866 3.94396 3.94644 3.96099 4.09002 4.20300 4.23069 4.35132 4.64377 4.69337 4.96854 4.97495 4.98615 4.99303 5.00476 5.01416 5.04586 5.06335 5.16817 5.30195 5.35836 5.37141 5.38810 5.41194 5.42252 5.44506 5.44755 5.57186 5.61266 5.62463 5.63093 5.64867 5.65940 5.68315 5.68906 5.69953 5.83954 6.32204 6.40479 6.41260 6.48970 6.50397 6.56128 6.57510 6.64020 6.68940 14.55427 49.87483 49.87624 49.88057 49.89459 49.89805 49.91340 49.93575 49.94922 49.95208 66.83704 66.85689 66.87005 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843635 -0.355324 -0.400482 -0.438118 0.280104 0.411472 0.372665 0.521969 0.251234 0.395293 0.334828 0.282089 0.276233 0.399698 0.304410 0.307205 0.370862 0.276703 0.443513 0.444620 0.388333 0.307232 -0.681301 -0.720236 -0.577156 -0.631580 -0.682256 -0.685369 -0.626374 -0.672459 -0.741441 -0.00000 1.16238023e-02 -1.26342352e+00 -9.07869764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0295 -3.2113 -2.3076 3.9545 -62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596 15.0900 -3.2318 -11.8581 11.4905 4.8881 -0.1596 40.4029 -75.3413 -23.3781 -5.8397 -11.2945 -47.3929 -15.2058 -7.0240 -4.4236 -3.3051 -1264.2365 -1314.3804 -947.8261 167.9016 1.3103 83.6678 34.1472 65.4218 -14.8240 -464.2870 -401.7646 -423.2237 -26.4190 21.0090 -39.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9932818 1.595E-9 2.131E-5 10.788852,-0.8892799,-9.8995721,9.0557999,-1.1256028,0.122464 C01 [X(B1F3H18O9)] 1.0102755 -0.4328413 1.1011782 -0.000039806 0.000040271 0.000074078 0.000025383 -0.000041164 -0.000000725 0.000032054 0.000025467 -0.000022341 -0.000001656 -0.000025501 -0.000053481 -0.000016025 -0.000013442 -0.000006885 0.000000232 0.000006372 -0.000001172 -0.000020834 0.000022855 -0.000017568 0.000006017 -0.000017999 -0.000003071 -0.000010435 0.000012244 -0.000002841 0.000001020 -0.000004962 -0.000017965 -0.000005900 0.000004302 -0.000008909 -0.000001085 -0.000001504 -0.000001412 -0.000004705 -0.000003258 -0.000010268 -0.000015748 0.000024009 -0.000005069 -0.000025735 0.000019684 0.000002827 0.000005254 -0.000006640 -0.000011933 0.000042563 -0.000066232 -0.000018486 0.000015791 0.000005160 -0.000003744 0.000024639 -0.000003032 -0.000001904 -0.000012643 -0.000028032 0.000014830 0.000004786 0.000023314 -0.000011897 -0.000007799 0.000008148 0.000001349 -0.000000639 0.000008859 0.000003331 -0.000002347 0.000025587 0.000023211 0.000016449 -0.000009050 0.000020929 0.000024569 -0.000004481 0.000010029 0.000021336 -0.000016680 0.000009679 0.000014661 -0.000015342 0.000016413 -0.000052523 0.000045772 0.000022862 -0.000014261 -0.000001135 -0.000019495 -0.000002610 -0.000013588 0.000019623 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8329,-1.256,.8077;.1958,-.0035,.6454;.0745,-2.0477,1.712;.7893,-1.9345,-.473;2.6738,-1.813,1.4035;-.6328,2.9394,-.4182;-2.3143,-1.5459,-.5834;-1.245,1.5666,-1.6254;-1.2152,.8488,1.5569;-1.8872,2.1565,.0984;-2.6572,.397,1.5331;-.9829,-1.9494,-1.2194;1.115,3.8928,.8864;1.646,2.6328,.1454;-1.7221,-1.8857,1.5895;-3.2224,-2.2822,1.6722;2.029,.6861,-1.6353;1.4572,-.717,-1.8378;-.029,.6114,-2.3503;-1.4369,-.094,-1.9928;2.7245,.4769,.5199;3.8043,1.4691,-.0372;2.1778,-1.009,1.2309;-1.4947,2.5628,-.7105;-2.1182,1.2021,1.5589;-1.8358,-1.5376,-1.4334;.9861,3.3533,.1013;-2.6173,-1.6429,1.2834;1.5027,.1546,-2.2622;-1.029,.7697,-2.3287;2.8605,1.2822,-.0373; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization 9-agua-BF3/ CONF182 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8329,-1.256,.8077;.1958,-.0035,.6454;.0745,-2.0477,1.712;.7893,-1.9345,-.473;2.6738,-1.813,1.4035;-.6328,2.9394,-.4182;-2.3143,-1.5459,-.5834;-1.245,1.5666,-1.6254;-1.2152,.8488,1.5569;-1.8872,2.1565,.0984;-2.6572,.397,1.5331;-.9829,-1.9494,-1.2194;1.115,3.8928,.8864;1.646,2.6328,.1454;-1.7221,-1.8857,1.5895;-3.2224,-2.2822,1.6722;2.029,.6861,-1.6353;1.4572,-.717,-1.8378;-.029,.6114,-2.3503;-1.4369,-.094,-1.9928;2.7245,.4769,.5199;3.8043,1.4691,-.0372;2.1778,-1.009,1.2309;-1.4947,2.5628,-.7105;-2.1182,1.2021,1.5589;-1.8358,-1.5376,-1.4334;.9861,3.3533,.1013;-2.6173,-1.6429,1.2834;1.5027,.1546,-2.2622;-1.029,.7697,-2.3287;2.8605,1.2822,-.0373; Optimization 9-agua-BF3/ CONF182 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF182/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 R33 1 1 1 1 3 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 15 23 24 27 26 28 24 30 25 24 25 25 28 26 27 27 31 28 28 29 31 29 29 30 26 30 23 31 31 1.4146 1.4212 1.45 1.4314 1.8081 0.9603 0.9849 1.7499 0.9755 1.8937 1.3754 1.0846 0.9696 0.9867 1.7599 0.9692 2.0555 0.971 0.9612 0.9779 1.8256 0.9767 0.9623 0.976 1.8975 0.9705 1.6007 1.0128 1.5988 1.0125 1.7356 0.9887 0.9621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 26 29 1 1 5 6 6 8 9 9 10 7 7 12 6 6 13 7 7 7 11 11 15 17 17 18 8 8 19 14 14 14 17 17 21 1 1 1 1 1 1 3 7 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 28 31 5 21 21 8 10 10 10 11 11 12 20 20 13 14 14 11 15 16 15 16 16 18 19 19 19 20 20 17 21 22 21 22 22 109.0238 107.4284 107.7167 106.5726 114.1673 111.7213 115.9247 159.7115 161.5119 113.2022 108.8208 128.8786 108.392 105.1995 108.6255 94.2267 102.4256 120.0963 103.5968 115.7851 103.9383 119.9505 117.6033 106.6312 94.131 100.0759 122.2018 103.0873 126.7314 106.5309 103.4962 113.3223 103.6255 108.9807 109.3557 105.7499 91.44 117.0442 120.5897 99.119 119.4078 107.0447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 24 25 27 3 29 26 23 24 24 24 25 27 3 29 26 23 6 8 10 11 14 15 19 20 21 6 8 10 11 14 15 19 20 21 27 30 25 28 31 28 30 30 31 27 30 25 28 31 28 30 30 31 1 1 1 2 2 6 1 1 8 1 1 1 2 2 6 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5391 163.7085 145.1966 181.0022 165.5283 172.6126 172.6867 167.4311 177.7501 180.3941 174.522 174.3908 171.2752 170.3055 185.0552 173.9105 185.62 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 2 4 23 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 8 8 8 8 10 10 28 28 26 26 26 6 6 10 10 9 9 9 10 10 10 7 7 12 12 6 6 6 13 13 13 31 31 29 29 29 17 17 18 18 1 1 1 1 1 1 1 1 1 3 3 3 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 17 17 17 17 17 29 29 29 29 3 3 3 23 23 23 23 23 23 28 28 28 31 31 31 31 31 31 25 25 25 25 27 27 27 27 26 26 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 29 29 31 31 31 30 30 30 30 15 15 15 5 21 5 21 5 21 7 11 16 14 17 22 14 17 22 9 11 9 11 13 14 13 14 12 20 11 15 16 19 20 19 20 7 15 16 7 15 16 8 19 8 19 17 21 22 17 21 22 18 19 14 21 22 8 20 8 20 37.2087 -78.4592 157.7083 177.4281 -32.3934 56.2022 -153.6193 -64.8148 85.3637 37.8246 -56.3895 164.7176 49.9549 -42.0946 -165.2651 -170.0677 97.8828 -25.2877 -47.3367 -150.7609 63.9576 -39.4667 -165.3728 -34.6548 -51.7956 78.9224 18.8435 -94.2399 96.5316 -7.5566 -124.5206 7.5379 122.2199 -105.9006 8.7814 -82.4258 17.7196 135.767 6.2389 106.3843 -135.5683 3.6428 118.7913 -107.6637 7.4848 36.9346 -62.8749 161.0452 178.3669 78.5573 -57.5226 -21.4456 90.1033 -105.4733 12.2162 127.7634 -0.6837 -116.0766 109.3025 -6.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00044 0.00048 0.00093 0.00160 0.00237 0.00261 0.00281 0.00310 0.00368 0.00414 0.00432 0.00495 0.00532 0.00548 0.00723 0.00776 0.00914 0.00954 0.01027 0.01050 0.01126 0.01199 0.01291 0.01301 0.01342 0.01360 0.01416 0.01582 0.01620 0.01692 0.01773 0.01940 0.01991 0.02058 0.02142 0.02289 0.02506 0.02695 0.02748 0.02837 0.02953 0.03069 0.03254 0.03391 0.03954 0.04125 0.05068 0.05489 0.05813 0.05942 0.05998 0.06219 0.06451 0.07428 0.07698 0.08512 0.08718 0.09482 0.09971 0.10302 0.12176 0.17462 0.20824 0.22281 0.25184 0.26940 0.29299 0.34170 0.36940 0.38094 0.39735 0.43827 0.44739 0.45295 0.47516 0.48306 0.48836 0.49700 0.49977 0.50345 0.50431 0.51085 0.53961 0.54002 0.54300 0.54500 Angle between quadratic step and forces= 78.44 degrees. 1 2 3 0.00092705 0.00000287 0.00000000 0.00000276 0.00000104 0.00000104 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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.67315 2.68560 2.74006 2.70491 3.41675 1.81480 1.86128 3.30687 1.84339 3.57856 2.59917 2.04953 1.83236 1.86454 3.32570 1.83153 3.88426 1.83497 1.81646 1.84802 3.44991 1.84572 1.81849 1.84433 3.58569 1.83401 3.02490 1.91388 3.02129 1.91335 3.27975 1.86831 1.81817 1.90282 1.87498 1.88001 1.86004 1.99259 1.94990 2.02327 2.78749 2.81891 1.97575 1.89928 2.24936 1.89180 1.83608 1.89587 1.64457 1.78766 2.09608 1.80811 2.02083 1.81406 2.09353 2.05256 1.86107 1.64290 1.74665 2.13282 1.79921 2.21188 1.85932 1.80635 1.97785 1.80861 1.90207 1.90862 1.84568 1.59593 2.04281 2.10469 1.72995 2.08406 1.86828 2.99221 3.11610 2.85725 2.53416 3.15908 2.88901 3.01266 3.01395 2.92222 3.10232 3.14847 3.04598 3.04369 2.98932 2.97239 3.22982 3.03531 3.23968 0.64941 -1.36937 2.75253 3.09671 -0.56537 0.98091 -2.68116 -1.13123 1.48988 0.66016 -0.98418 2.87486 0.87188 -0.73469 -2.88442 -2.96824 1.70838 -0.44135 -0.82618 -2.63127 1.11627 -0.68882 -2.88630 -0.60484 -0.90400 1.37746 0.32888 -1.64480 1.68479 -0.13189 -2.17329 0.13156 2.13314 -1.84831 0.15326 -1.43860 0.30927 2.36958 0.10889 1.85676 -2.36611 0.06358 2.07330 -1.87909 0.13064 0.64463 -1.09737 2.81077 3.11309 1.37108 -1.00396 -0.37430 1.57260 -1.84086 0.21321 2.22989 -0.01193 -2.02592 1.90769 -0.10630 -0.00005 -0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00024 0.00051 -0.00004 0.00077 0.00002 -0.00006 0.00050 -0.00001 0.00054 0.00218 -0.00097 -0.00004 -0.00016 0.00157 -0.00003 0.00148 0.00004 -0.00002 -0.00008 0.00063 -0.00008 -0.00001 -0.00004 0.00008 -0.00002 -0.00083 0.00016 -0.00179 0.00035 0.00060 -0.00009 -0.00001 0.00008 -0.00001 0.00017 -0.00006 0.00003 -0.00021 -0.00003 -0.00105 0.00018 -0.00037 0.00029 0.00015 -0.00017 0.00003 -0.00005 -0.00027 0.00022 -0.00032 0.00012 -0.00051 0.00012 -0.00037 -0.00027 0.00000 -0.00019 0.00047 -0.00148 -0.00093 0.00197 -0.00007 0.00002 0.00169 0.00018 -0.00006 -0.00002 0.00011 0.00111 0.00002 -0.00119 -0.00067 0.00103 0.00003 -0.00029 0.00008 -0.00016 -0.00055 0.00033 0.00036 0.00036 0.00045 -0.00018 -0.00034 0.00007 -0.00005 -0.00000 0.00063 -0.00050 0.00092 0.00020 0.00052 0.00038 0.00039 0.00068 0.00092 0.00109 0.00068 0.00084 0.00090 0.00106 -0.00120 -0.00103 -0.00298 -0.00115 -0.00195 -0.00269 -0.00143 -0.00222 -0.00297 -0.00094 -0.00098 -0.00117 -0.00121 0.00108 0.00030 0.00091 0.00013 -0.00343 -0.00341 0.00330 0.00423 0.00471 0.00020 0.00031 0.00025 0.00036 0.00052 0.00095 0.00103 0.00018 0.00061 0.00069 0.00032 0.00045 0.00020 0.00034 0.00046 0.00047 0.00220 -0.00051 -0.00049 0.00124 -0.01171 -0.01076 0.01090 0.01106 0.01110 0.00009 -0.00006 0.00089 0.00074 -0.00026 -0.00024 0.00051 -0.00004 0.00077 0.00002 -0.00006 0.00050 -0.00001 0.00054 0.00218 -0.00097 -0.00004 -0.00016 0.00157 -0.00003 0.00148 0.00004 -0.00002 -0.00008 0.00063 -0.00008 -0.00001 -0.00004 0.00008 -0.00002 -0.00083 0.00016 -0.00179 0.00035 0.00060 -0.00009 -0.00001 0.00008 -0.00001 0.00017 -0.00006 0.00003 -0.00021 -0.00003 -0.00105 0.00017 -0.00037 0.00029 0.00015 -0.00017 0.00003 -0.00004 -0.00027 0.00022 -0.00032 0.00012 -0.00052 0.00012 -0.00037 -0.00027 -0.00000 -0.00019 0.00047 -0.00148 -0.00093 0.00197 -0.00007 0.00002 0.00168 0.00018 -0.00006 -0.00002 0.00011 0.00111 0.00003 -0.00119 -0.00067 0.00103 0.00003 -0.00028 0.00008 -0.00016 -0.00055 0.00033 0.00036 0.00036 0.00045 -0.00018 -0.00034 0.00008 -0.00005 -0.00000 0.00063 -0.00050 0.00092 0.00021 0.00052 0.00038 0.00039 0.00068 0.00092 0.00109 0.00068 0.00084 0.00090 0.00106 -0.00120 -0.00103 -0.00298 -0.00115 -0.00195 -0.00269 -0.00143 -0.00222 -0.00297 -0.00094 -0.00098 -0.00117 -0.00121 0.00108 0.00030 0.00091 0.00013 -0.00343 -0.00341 0.00330 0.00423 0.00471 0.00020 0.00031 0.00025 0.00036 0.00052 0.00095 0.00103 0.00018 0.00061 0.00069 0.00032 0.00045 0.00020 0.00034 0.00046 0.00047 0.00220 -0.00051 -0.00049 0.00124 -0.01171 -0.01077 0.01090 0.01106 0.01109 0.00009 -0.00006 0.00089 0.00074 2.67288 2.68537 2.74056 2.70487 3.41752 1.81481 1.86122 3.30736 1.84337 3.57911 2.60135 2.04856 1.83232 1.86438 3.32727 1.83150 3.88574 1.83501 1.81644 1.84794 3.45054 1.84564 1.81848 1.84429 3.58577 1.83399 3.02408 1.91403 3.01950 1.91370 3.28035 1.86821 1.81816 1.90291 1.87496 1.88018 1.85998 1.99262 1.94970 2.02324 2.78644 2.81909 1.97539 1.89957 2.24950 1.89163 1.83611 1.89583 1.64429 1.78788 2.09575 1.80822 2.02032 1.81419 2.09316 2.05229 1.86106 1.64271 1.74713 2.13134 1.79828 2.21385 1.85925 1.80637 1.97953 1.80878 1.90201 1.90860 1.84579 1.59703 2.04283 2.10350 1.72928 2.08509 1.86831 2.99193 3.11617 2.85710 2.53361 3.15941 2.88938 3.01302 3.01440 2.92205 3.10198 3.14855 3.04593 3.04369 2.98995 2.97189 3.23074 3.03552 3.24020 0.64980 -1.36898 2.75321 3.09763 -0.56428 0.98159 -2.68032 -1.13033 1.49094 0.65896 -0.98521 2.87189 0.87073 -0.73664 -2.88711 -2.96967 1.70615 -0.44432 -0.82712 -2.63225 1.11510 -0.69003 -2.88522 -0.60454 -0.90309 1.37759 0.32545 -1.64821 1.68809 -0.12765 -2.16858 0.13176 2.13345 -1.84807 0.15362 -1.43808 0.31022 2.37061 0.10907 1.85737 -2.36543 0.06389 2.07375 -1.87889 0.13097 0.64509 -1.09690 2.81297 3.11258 1.37059 -1.00272 -0.38600 1.56183 -1.82996 0.22428 2.24099 -0.01184 -2.02598 1.90858 -0.10555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.003666 0.000927 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.663183e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.7949834703 31 31 31 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) -0.0351235495 0.000000 1.414568 0.000000 1.421159 2.308954 0.000000 1.449977 2.309132 2.301661 0.000000 2.013517 3.160648 2.628037 2.662151 0.000000 4.610030 3.237040 5.468977 5.077487 6.069402 0.000000 3.453029 3.192050 3.350603 3.129728 5.375814 4.792987 0.000000 4.266665 3.114097 5.093402 4.210032 5.996046 1.927896 3.452107 0.000000 3.030831 1.883608 3.174479 3.985646 4.715185 2.934447 3.394617 3.262448 0.000000 4.421183 3.050150 4.911989 4.922075 6.185690 1.566280 3.788844 1.931881 2.070977 0.000000 3.929210 3.014543 3.670239 4.619336 5.772341 3.790721 2.893406 3.652214 1.511289 2.397332 0.000000 2.808339 2.941646 3.117765 1.923015 4.502126 4.966384 1.529640 3.549060 3.948627 4.406014 3.985555 0.000000 5.157064 4.010455 6.087195 5.992600 5.937411 2.380278 6.595400 4.158092 3.891707 3.556492 5.183471 6.554860 0.000000 4.027740 3.050127 5.179921 4.687969 4.733365 2.367364 5.803122 3.553865 3.655348 3.565409 5.043991 5.456203 1.555118 0.000000 2.745096 2.848189 1.808065 3.250091 4.400438 5.338443 2.277550 4.741472 2.781273 4.311614 2.467402 2.905161 6.475674 5.817773 0.000000 4.271464 4.234446 3.305447 4.562455 5.920910 6.192011 2.540537 5.440391 3.720930 4.895094 2.741690 3.672475 7.586901 7.084467 1.553983 0.000000 3.342219 3.006299 4.743185 3.123355 3.986871 3.693795 4.995181 3.390295 4.554275 4.528171 5.664113 4.023674 4.180546 2.665958 5.575265 6.879442 0.000000 2.771082 2.875208 4.035277 1.947102 3.631367 4.444455 4.060132 3.544279 4.595406 4.815740 5.434343 2.802744 5.365465 3.897438 4.818710 6.055441 1.528576 0.000000 3.768647 3.066409 4.856304 3.267366 5.222369 3.085018 3.605364 1.707783 4.090220 3.440448 4.694060 2.957483 4.748884 3.622112 4.962248 5.895024 2.179863 2.058181 0.000000 3.787468 3.103884 4.452757 3.263967 5.602446 3.511057 2.205570 1.711533 3.679515 3.104995 3.763295 2.060810 5.540406 4.638014 4.015528 4.626967 3.570479 2.964460 1.614798 0.000000 2.581457 2.577015 3.849309 3.247426 2.454957 4.267981 5.540567 4.641831 4.090825 4.926089 5.476784 4.759902 3.793784 2.439597 5.147621 6.656246 2.274306 2.930898 3.979649 4.894564 0.000000 4.119375 3.956776 5.416547 4.567793 3.758385 4.689927 6.842902 5.294087 5.302975 5.734480 6.735433 6.000067 3.736252 2.458913 6.666471 8.146688 2.513745 3.678308 4.558504 5.808419 1.568695 0.000000 1.431377 2.298296 2.394610 2.384848 0.960349 5.119445 4.874206 5.148512 3.881992 5.275100 5.044264 4.108250 5.027448 3.837193 4.013254 5.565729 3.333201 3.165599 4.507759 4.929002 1.735568 3.224031 0.000000 4.722862 3.358851 5.439473 5.049645 6.402554 0.984949 4.191574 1.375422 2.856093 0.986672 3.328064 4.569534 3.336097 3.255930 5.013052 5.668893 4.097980 4.554304 2.940253 2.950603 4.864815 5.452444 5.478456 0.000000 3.913431 2.764424 3.923352 4.734985 5.663742 3.022155 3.489844 3.321914 0.969644 1.759884 0.969204 4.351918 4.259791 4.267776 3.113224 3.656827 5.260024 5.291859 4.471606 3.841682 5.005683 6.139614 4.842686 2.718535 0.000000 3.496252 3.286707 3.715248 2.823344 5.334823 4.745691 0.975478 3.165759 3.875854 3.999473 3.635571 0.971023 6.601343 5.657544 3.044977 3.481632 4.463407 3.417751 2.953580 1.598795 5.354450 6.542221 4.846307 4.177569 4.066849 0.000000 4.665600 3.491221 5.709334 5.322558 5.588769 1.749918 5.946729 3.339419 3.638303 3.112594 4.905466 5.808593 0.961227 0.977931 6.082454 7.206822 3.349236 4.533152 3.815580 4.705324 3.386851 3.392885 4.661046 2.727359 4.048345 5.851464 0.000000 3.504214 3.317817 2.755603 3.843788 5.295180 5.275514 1.893694 4.543722 2.872131 4.046326 2.055461 3.004840 6.688143 6.144284 0.976716 0.962303 5.960750 5.215434 4.998506 3.811338 5.797497 7.257084 4.837056 4.787869 2.901508 2.828946 6.272467 0.000000 3.444234 3.191778 4.762778 2.841608 4.322053 3.964363 4.503226 3.154172 4.738638 4.590382 5.636261 3.419390 4.902852 3.458146 5.421930 6.613887 0.975975 0.970515 1.600710 2.962292 3.055670 3.460683 3.743173 4.146247 5.367361 3.833511 4.010598 5.725066 0.000000 4.172230 3.308127 5.048111 3.750119 5.857550 2.918008 3.171809 1.084564 3.890942 2.924180 4.207567 2.937100 4.968632 4.092424 4.783725 5.489319 3.136767 2.938206 1.012780 1.012502 4.721196 5.394602 5.110609 2.459775 4.060379 2.603131 4.079325 4.625035 2.606218 0.000000 3.356720 3.036436 4.680820 3.850569 3.419163 3.885233 5.922365 4.411129 4.397826 4.829453 5.804706 5.158684 3.273398 1.825611 5.803635 7.254568 1.897467 3.034416 3.761490 4.917864 0.988666 0.962132 2.706247 4.589233 5.228933 5.652942 2.796800 6.348744 2.839985 4.543344 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6991,-1.5739,-.3581;.0971,-.3188,-.6096;1.9931,-1.593,-.9454;.8936,-1.6831,1.0746;.1689,-3.4752,-.7557;-1.9022,2.2266,-.5622;2.4405,1.0376,1.081;-.8235,2.1607,1.0343;.5492,1.1211,-1.7367;-.4198,2.6823,-.7815;1.751,2.0186,-1.5523;1.7724,-.1347,1.8014;-3.3232,1.1276,-2.1238;-2.8931,.1249,-1.0157;2.9203,-.0428,-.8657;4.1441,.9126,-.7995;-2.1351,-.9542,1.3013;-.7894,-1.2609,1.9582;-1.0308,.7821,2.0207;.4431,1.435,1.9279;-1.8205,-2.0392,-.6727;-3.366,-2.2283,-.4821;-.1834,-2.587,-.8517;-1.178,2.7551,-.1543;.8277,2.0435,-1.8458;1.9189,.8222,1.8767;-3.0496,1.0717,-1.2041;3.1949,.8688,-.6477;-1.5859,-.7184,2.0728;-.542,1.6669,1.958;-2.6571,-1.5816,-.4117; 0.5177458 0.4548801 0.3731352 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99328175996 -1012.99328176 1 1.009878565328e+03 -4.643658481996e+03 1.500026774987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.24% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.46D+01 1.08D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.88D+00 2.03D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D-02 1.81D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.60D-05 1.16D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.21D-07 2.67D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.30D-10 1.00D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.14D-13 3.08D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 5.19D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.684 1.882 93.214 0.568 -0.928 86.599 114.106 1.241 111.636 0.791 -1.319 104.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10729.100S Wed Mar 13 10:36:43 2024 -24.65426 -24.65264 -24.65188 -19.17407 -19.16199 -19.15872 -19.14124 -19.14101 -19.14051 -19.13462 -19.13017 -19.12701 -6.86364 -1.20800 -1.16487 -1.16253 -1.08119 -1.05163 -1.04972 -1.03570 -1.03120 -1.02713 -1.02299 -1.01707 -1.01195 -0.59200 -0.58143 -0.57800 -0.57699 -0.57187 -0.55814 -0.55231 -0.54841 -0.54733 -0.53500 -0.53225 -0.51068 -0.50292 -0.45615 -0.45222 -0.44626 -0.43728 -0.43220 -0.42807 -0.41595 -0.41333 -0.40468 -0.40260 -0.39593 -0.39166 -0.38658 -0.37982 -0.36919 -0.35446 -0.35332 -0.33944 -0.33858 -0.33736 -0.33371 -0.32839 -0.32053 -0.02184 -0.00725 0.00873 0.02444 0.03692 0.05376 0.06655 0.07472 0.07628 0.08382 0.10562 0.11566 0.11798 0.12453 0.12715 0.13207 0.13732 0.13759 0.14340 0.15289 0.15702 0.16536 0.17196 0.17608 0.17852 0.18540 0.19035 0.19242 0.19663 0.20641 0.20836 0.20938 0.21835 0.22120 0.22752 0.22986 0.23641 0.23865 0.24562 0.24768 0.25120 0.26110 0.26548 0.26984 0.27152 0.28392 0.28711 0.29076 0.29597 0.29739 0.30637 0.30963 0.31084 0.31828 0.32506 0.33276 0.34015 0.34831 0.35445 0.37845 0.38670 0.40055 0.40773 0.41368 0.43323 0.44184 0.45378 0.45814 0.47504 0.48031 0.49087 0.49475 0.49717 0.51004 0.51680 0.52481 0.52866 0.53648 0.54440 0.55519 0.56003 0.57978 0.58608 0.59590 0.60128 0.61692 0.61994 0.62870 0.63616 0.64510 0.64839 0.65777 0.66808 0.67671 0.70488 0.75678 0.91849 0.93372 0.95312 0.95795 0.96253 0.96700 0.97694 0.98453 0.99310 1.00022 1.00164 1.01225 1.02297 1.03561 1.03749 1.03778 1.04788 1.05001 1.05664 1.06214 1.06900 1.07609 1.08289 1.09494 1.10530 1.11408 1.11934 1.13013 1.19324 1.20595 1.23598 1.24679 1.25516 1.25685 1.27500 1.28242 1.28614 1.29760 1.30428 1.31408 1.33073 1.33933 1.35074 1.36032 1.37490 1.38179 1.38970 1.39991 1.41321 1.42097 1.42902 1.43860 1.45579 1.45946 1.47940 1.48573 1.49883 1.51459 1.51907 1.52653 1.53703 1.54247 1.55782 1.57314 1.58162 1.60501 1.61025 1.61278 1.64114 1.64992 1.66917 1.68068 1.68721 1.69834 1.71847 1.72723 1.74110 1.74842 1.76209 1.77189 1.78841 1.81041 1.82598 1.84362 1.85496 1.97903 1.99977 2.01525 2.02150 2.04176 2.05410 2.11165 2.13005 2.13914 2.19249 2.19754 2.21418 2.22683 2.25960 2.27690 2.27719 2.29662 2.30615 2.32719 2.34980 2.37293 2.38067 2.39712 2.41270 2.42479 2.47825 2.48851 2.52111 2.56123 2.61763 2.62232 2.64291 2.66526 2.67871 2.69238 2.71178 2.73288 2.74957 2.77122 2.79676 2.80783 2.83360 2.95319 3.05368 3.06844 3.07478 3.10106 3.11395 3.11937 3.12308 3.12450 3.12963 3.13551 3.14538 3.15169 3.15733 3.16354 3.18432 3.22471 3.25541 3.27831 3.28860 3.28964 3.30426 3.32259 3.32652 3.34162 3.35655 3.36782 3.51976 3.54765 3.66009 3.66771 3.69177 3.69571 3.70471 3.72474 3.73349 3.78028 3.79760 3.80209 3.82903 3.84249 3.84693 3.84926 3.86053 3.87400 3.88069 3.89632 3.90085 3.91097 3.91216 3.92655 3.92866 3.94396 3.94644 3.96099 4.09002 4.20300 4.23069 4.35132 4.64377 4.69337 4.96854 4.97495 4.98615 4.99303 5.00476 5.01416 5.04586 5.06335 5.16817 5.30195 5.35836 5.37141 5.38810 5.41194 5.42252 5.44506 5.44755 5.57186 5.61266 5.62463 5.63093 5.64867 5.65940 5.68315 5.68906 5.69953 5.83954 6.32204 6.40479 6.41260 6.48970 6.50397 6.56128 6.57510 6.64020 6.68940 14.55427 49.87483 49.87624 49.88057 49.89459 49.89805 49.91340 49.93575 49.94922 49.95208 66.83704 66.85689 66.87005 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843634 -0.355324 -0.400482 -0.438118 0.280104 0.411472 0.372665 0.521969 0.251234 0.395293 0.334828 0.282089 0.276233 0.399698 0.304410 0.307205 0.370862 0.276702 0.443513 0.444620 0.388333 0.307232 -0.681301 -0.720236 -0.577156 -0.631580 -0.682256 -0.685369 -0.626374 -0.672459 -0.741441 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.843634 -0.355324 -0.400482 -0.438118 -0.401197 0.086529 0.008906 0.023173 -0.006326 -0.073754 0.021190 0.737644 -0.045877 -0.00000 1.16239100e-02 -1.26342355e+00 -9.07869784e-01 9.86837280e+01 1.88229591e+00 9.32136046e+01 5.67555784e-01 -9.27572600e-01 8.65992225e+01 -4.8422 -2.8524 0.0007 0.0009 0.0013 2.8828 40.2489 46.9646 56.3836 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2460 46.9577 56.3815 66.6670 71.0461 76.4667 81.2734 94.9744 103.4102 114.7331 138.2971 144.7592 154.7589 166.2894 173.3135 185.0576 188.6529 197.4585 205.8133 228.0024 244.4917 245.8301 271.0542 278.7067 308.8074 322.2833 337.8146 355.3688 361.8958 380.0836 412.7998 432.9459 444.8070 459.1888 476.9557 485.1548 498.1675 506.2356 516.5524 537.8974 569.4039 618.0018 681.8348 707.7332 715.0674 727.9335 735.6120 744.6345 762.9854 824.5739 858.2376 889.0212 909.4150 932.1650 970.0330 1025.7737 1073.6213 1122.1197 1157.4841 1372.2755 1641.2292 1645.8588 1674.2653 1691.1443 1709.1259 1715.3962 1725.2458 1803.1743 1845.7964 1887.4970 2885.4006 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8329,-1.256,.8077;.1958,-.0035,.6454;.0745,-2.0477,1.712;.7893,-1.9345,-.473;2.6738,-1.813,1.4035;-.6328,2.9394,-.4182;-2.3143,-1.5459,-.5834;-1.245,1.5666,-1.6254;-1.2152,.8488,1.5569;-1.8872,2.1565,.0984;-2.6572,.397,1.5331;-.9829,-1.9494,-1.2194;1.115,3.8928,.8864;1.646,2.6328,.1454;-1.7221,-1.8857,1.5895;-3.2224,-2.2822,1.6722;2.029,.6861,-1.6353;1.4572,-.717,-1.8378;-.029,.6114,-2.3503;-1.4369,-.094,-1.9928;2.7245,.4769,.5199;3.8043,1.4691,-.0372;2.1778,-1.009,1.2309;-1.4947,2.5628,-.7105;-2.1182,1.2021,1.5589;-1.8358,-1.5376,-1.4334;.9861,3.3533,.1013;-2.6173,-1.6429,1.2834;1.5027,.1546,-2.2622;-1.029,.7697,-2.3287;2.8605,1.2822,-.0373; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF182 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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6.595400 4.158092 3.891707 3.556492 5.183471 6.554860 0.000000 4.027740 3.050127 5.179921 4.687969 4.733365 2.367364 5.803122 3.553865 3.655348 3.565409 5.043991 5.456203 1.555118 0.000000 2.745096 2.848189 1.808065 3.250091 4.400438 5.338443 2.277550 4.741472 2.781273 4.311614 2.467402 2.905161 6.475674 5.817773 0.000000 4.271464 4.234446 3.305447 4.562455 5.920910 6.192011 2.540537 5.440391 3.720930 4.895094 2.741690 3.672475 7.586901 7.084467 1.553983 0.000000 3.342219 3.006299 4.743185 3.123355 3.986871 3.693795 4.995181 3.390295 4.554275 4.528171 5.664113 4.023674 4.180546 2.665958 5.575265 6.879442 0.000000 2.771082 2.875208 4.035277 1.947102 3.631367 4.444455 4.060132 3.544279 4.595406 4.815740 5.434343 2.802744 5.365465 3.897438 4.818710 6.055441 1.528576 0.000000 3.768647 3.066409 4.856304 3.267366 5.222369 3.085018 3.605364 1.707783 4.090220 3.440448 4.694060 2.957483 4.748884 3.622112 4.962248 5.895024 2.179863 2.058181 0.000000 3.787468 3.103884 4.452757 3.263967 5.602446 3.511057 2.205570 1.711533 3.679515 3.104995 3.763295 2.060810 5.540406 4.638014 4.015528 4.626967 3.570479 2.964460 1.614798 0.000000 2.581457 2.577015 3.849309 3.247426 2.454957 4.267981 5.540567 4.641831 4.090825 4.926089 5.476784 4.759902 3.793784 2.439597 5.147621 6.656246 2.274306 2.930898 3.979649 4.894564 0.000000 4.119375 3.956776 5.416547 4.567793 3.758385 4.689927 6.842902 5.294087 5.302975 5.734480 6.735433 6.000067 3.736252 2.458913 6.666471 8.146688 2.513745 3.678308 4.558504 5.808419 1.568695 0.000000 1.431377 2.298296 2.394610 2.384848 0.960349 5.119445 4.874206 5.148512 3.881992 5.275100 5.044264 4.108250 5.027448 3.837193 4.013254 5.565729 3.333201 3.165599 4.507759 4.929002 1.735568 3.224031 0.000000 4.722862 3.358851 5.439473 5.049645 6.402554 0.984949 4.191574 1.375422 2.856093 0.986672 3.328064 4.569534 3.336097 3.255930 5.013052 5.668893 4.097980 4.554304 2.940253 2.950603 4.864815 5.452444 5.478456 0.000000 3.913431 2.764424 3.923352 4.734985 5.663742 3.022155 3.489844 3.321914 0.969644 1.759884 0.969204 4.351918 4.259791 4.267776 3.113224 3.656827 5.260024 5.291859 4.471606 3.841682 5.005683 6.139614 4.842686 2.718535 0.000000 3.496252 3.286707 3.715248 2.823344 5.334823 4.745691 0.975478 3.165759 3.875854 3.999473 3.635571 0.971023 6.601343 5.657544 3.044977 3.481632 4.463407 3.417751 2.953580 1.598795 5.354450 6.542221 4.846307 4.177569 4.066849 0.000000 4.665600 3.491221 5.709334 5.322558 5.588769 1.749918 5.946729 3.339419 3.638303 3.112594 4.905466 5.808593 0.961227 0.977931 6.082454 7.206822 3.349236 4.533152 3.815580 4.705324 3.386851 3.392885 4.661046 2.727359 4.048345 5.851464 0.000000 3.504214 3.317817 2.755603 3.843788 5.295180 5.275514 1.893694 4.543722 2.872131 4.046326 2.055461 3.004840 6.688143 6.144284 0.976716 0.962303 5.960750 5.215434 4.998506 3.811338 5.797497 7.257084 4.837056 4.787869 2.901508 2.828946 6.272467 0.000000 3.444234 3.191778 4.762778 2.841608 4.322053 3.964363 4.503226 3.154172 4.738638 4.590382 5.636261 3.419390 4.902852 3.458146 5.421930 6.613887 0.975975 0.970515 1.600710 2.962292 3.055670 3.460683 3.743173 4.146247 5.367361 3.833511 4.010598 5.725066 0.000000 4.172230 3.308127 5.048111 3.750119 5.857550 2.918008 3.171809 1.084564 3.890942 2.924180 4.207567 2.937100 4.968632 4.092424 4.783725 5.489319 3.136767 2.938206 1.012780 1.012502 4.721196 5.394602 5.110609 2.459775 4.060379 2.603131 4.079325 4.625035 2.606218 0.000000 3.356720 3.036436 4.680820 3.850569 3.419163 3.885233 5.922365 4.411129 4.397826 4.829453 5.804706 5.158684 3.273398 1.825611 5.803635 7.254568 1.897467 3.034416 3.761490 4.917864 0.988666 0.962132 2.706247 4.589233 5.228933 5.652942 2.796800 6.348744 2.839985 4.543344 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6991,-1.5739,-.3581;.0971,-.3188,-.6096;1.9931,-1.593,-.9454;.8936,-1.6831,1.0746;.1689,-3.4752,-.7557;-1.9022,2.2266,-.5622;2.4405,1.0376,1.081;-.8235,2.1607,1.0343;.5492,1.1211,-1.7367;-.4198,2.6823,-.7815;1.751,2.0186,-1.5523;1.7724,-.1347,1.8014;-3.3232,1.1276,-2.1238;-2.8931,.1249,-1.0157;2.9203,-.0428,-.8657;4.1441,.9126,-.7995;-2.1351,-.9542,1.3013;-.7894,-1.2609,1.9582;-1.0308,.7821,2.0207;.4431,1.435,1.9279;-1.8205,-2.0392,-.6727;-3.366,-2.2283,-.4821;-.1834,-2.587,-.8517;-1.178,2.7551,-.1543;.8277,2.0435,-1.8458;1.9189,.8222,1.8767;-3.0496,1.0717,-1.2041;3.1949,.8688,-.6477;-1.5859,-.7184,2.0728;-.542,1.6669,1.958;-2.6571,-1.5816,-.4117; 0.5177458 0.4548801 0.3731352 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99328175999 -1012.99328176 1 1.009878569333e+03 -4.643658483305e+03 1.500026772291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT108.900S Wed Mar 13 10:36:57 2024 -24.65426 -24.65264 -24.65188 -19.17407 -19.16199 -19.15872 -19.14124 -19.14101 -19.14051 -19.13462 -19.13017 -19.12701 -6.86364 -1.20800 -1.16487 -1.16253 -1.08119 -1.05163 -1.04972 -1.03570 -1.03120 -1.02713 -1.02299 -1.01707 -1.01195 -0.59200 -0.58143 -0.57800 -0.57699 -0.57187 -0.55814 -0.55231 -0.54841 -0.54733 -0.53500 -0.53225 -0.51068 -0.50292 -0.45615 -0.45222 -0.44626 -0.43728 -0.43220 -0.42807 -0.41595 -0.41333 -0.40468 -0.40260 -0.39593 -0.39166 -0.38658 -0.37982 -0.36919 -0.35446 -0.35332 -0.33944 -0.33858 -0.33736 -0.33371 -0.32839 -0.32053 -0.02184 -0.00725 0.00873 0.02444 0.03692 0.05376 0.06655 0.07472 0.07628 0.08382 0.10562 0.11566 0.11798 0.12453 0.12715 0.13207 0.13732 0.13759 0.14340 0.15289 0.15702 0.16536 0.17196 0.17608 0.17852 0.18540 0.19035 0.19242 0.19663 0.20641 0.20836 0.20938 0.21835 0.22120 0.22752 0.22986 0.23641 0.23865 0.24562 0.24768 0.25120 0.26110 0.26548 0.26984 0.27152 0.28392 0.28711 0.29076 0.29597 0.29739 0.30637 0.30963 0.31084 0.31828 0.32506 0.33276 0.34015 0.34831 0.35445 0.37845 0.38670 0.40055 0.40773 0.41368 0.43323 0.44184 0.45378 0.45814 0.47504 0.48031 0.49087 0.49475 0.49717 0.51004 0.51680 0.52481 0.52866 0.53648 0.54440 0.55519 0.56003 0.57978 0.58608 0.59590 0.60128 0.61692 0.61994 0.62870 0.63616 0.64510 0.64839 0.65777 0.66808 0.67671 0.70488 0.75678 0.91849 0.93372 0.95312 0.95795 0.96253 0.96700 0.97694 0.98453 0.99310 1.00022 1.00164 1.01225 1.02297 1.03561 1.03749 1.03778 1.04788 1.05001 1.05664 1.06214 1.06900 1.07609 1.08289 1.09494 1.10530 1.11408 1.11934 1.13013 1.19324 1.20595 1.23598 1.24679 1.25516 1.25685 1.27500 1.28242 1.28614 1.29760 1.30428 1.31408 1.33073 1.33933 1.35074 1.36032 1.37490 1.38179 1.38970 1.39991 1.41321 1.42097 1.42902 1.43860 1.45579 1.45946 1.47940 1.48573 1.49883 1.51459 1.51907 1.52653 1.53703 1.54247 1.55782 1.57314 1.58162 1.60501 1.61025 1.61278 1.64114 1.64992 1.66917 1.68068 1.68721 1.69834 1.71847 1.72723 1.74110 1.74842 1.76209 1.77189 1.78841 1.81041 1.82598 1.84362 1.85496 1.97903 1.99977 2.01525 2.02150 2.04176 2.05410 2.11165 2.13005 2.13914 2.19249 2.19754 2.21418 2.22683 2.25960 2.27690 2.27719 2.29662 2.30615 2.32719 2.34980 2.37293 2.38067 2.39712 2.41270 2.42479 2.47825 2.48851 2.52111 2.56123 2.61763 2.62232 2.64291 2.66526 2.67871 2.69238 2.71178 2.73288 2.74957 2.77122 2.79676 2.80783 2.83360 2.95319 3.05368 3.06844 3.07478 3.10106 3.11395 3.11937 3.12308 3.12450 3.12963 3.13551 3.14538 3.15169 3.15733 3.16354 3.18432 3.22471 3.25541 3.27831 3.28860 3.28964 3.30426 3.32259 3.32652 3.34162 3.35655 3.36782 3.51976 3.54765 3.66009 3.66771 3.69177 3.69571 3.70471 3.72474 3.73349 3.78028 3.79760 3.80209 3.82903 3.84249 3.84693 3.84926 3.86053 3.87400 3.88069 3.89632 3.90085 3.91097 3.91216 3.92655 3.92866 3.94396 3.94644 3.96099 4.09002 4.20300 4.23069 4.35132 4.64377 4.69337 4.96854 4.97495 4.98615 4.99303 5.00476 5.01416 5.04586 5.06335 5.16817 5.30195 5.35836 5.37141 5.38810 5.41194 5.42252 5.44506 5.44755 5.57186 5.61266 5.62463 5.63093 5.64867 5.65940 5.68315 5.68906 5.69953 5.83954 6.32204 6.40479 6.41260 6.48970 6.50397 6.56128 6.57510 6.64020 6.68940 14.55427 49.87483 49.87624 49.88057 49.89459 49.89805 49.91340 49.93575 49.94922 49.95208 66.83704 66.85689 66.87005 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843635 -0.355324 -0.400482 -0.438118 0.280104 0.411472 0.372665 0.521969 0.251234 0.395293 0.334828 0.282089 0.276233 0.399698 0.304410 0.307205 0.370862 0.276703 0.443513 0.444620 0.388333 0.307232 -0.681301 -0.720236 -0.577156 -0.631580 -0.682256 -0.685369 -0.626374 -0.672459 -0.741441 -0.00000 0.0295 -3.2113 -2.3076 3.9545 -62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596 15.0900 -3.2318 -11.8581 11.4905 4.8881 -0.1596 40.4029 -75.3413 -23.3781 -5.8397 -11.2945 -47.3929 -15.2058 -7.0240 -4.4236 -3.3051 -1264.2365 -1314.3804 -947.8261 167.9016 1.3103 83.6677 34.1472 65.4218 -14.8240 -464.2870 -401.7646 -423.2237 -26.4190 21.0090 -39.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF182 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932818 RMSD=1.118e-09 Dipole=1.0102755,-0.4328413,1.1011782 Quadrupole=10.7888523,-0.88928,-9.8995723,9.0558,-1.1256032,0.1224645 PG=C01 [X(B1F3H18O9)] 0 0.8328562227 -1.2559645822 0.8077086457 0 0.1957514937 -0.0034597752 0.6454347791 0 0.0745071305 -2.047734295 1.7119762944 0 0.7892930929 -1.9345251471 -0.4729514352 0 2.6737941909 -1.81298874 1.403463059 0 -0.6328293775 2.9394299822 -0.4181823167 0 -2.3142509871 -1.5459088628 -0.583354608 0 -1.2449715946 1.5666101418 -1.6254230004 0 -1.2152000161 0.8488043923 1.5569399581 0 -1.8871862783 2.1565373374 0.0984423517 0 -2.6571698001 0.3969741334 1.5331070735 0 -0.9828946011 -1.9493889875 -1.2193527809 0 1.1150291711 3.8927729947 0.8863668808 0 1.6459522032 2.6328469818 0.1453556623 0 -1.7221098193 -1.8856912335 1.5894659181 0 -3.222372341 -2.2822167064 1.6721927708 0 2.028964296 0.6860721056 -1.635291179 0 1.4572256984 -0.7170170045 -1.8377763916 0 -0.0289520953 0.6114119974 -2.3502794667 0 -1.4368714213 -0.0939711605 -1.9928304141 0 2.7244876334 0.4769037477 0.5199264702 0 3.8043203637 1.4690685724 -0.0371854978 0 2.1777611421 -1.0089772122 1.2308723077 0 -1.4946918336 2.5627946389 -0.7105230493 0 -2.1181956268 1.2020820725 1.5588680074 0 -1.8358228113 -1.537589423 -1.4334104332 0 0.9861370808 3.3533008743 0.1013099589 0 -2.6172905645 -1.6428751188 1.2834184791 0 1.5026561519 0.1545798267 -2.2622227383 0 -1.0290472336 0.7697434168 -2.3287424012 0 2.8605155303 1.2821700326 -0.0373019043 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8329,-1.256,.8077;.1958,-.0035,.6454;.0745,-2.0477,1.712;.7893,-1.9345,-.473;2.6738,-1.813,1.4035;-.6328,2.9394,-.4182;-2.3143,-1.5459,-.5834;-1.245,1.5666,-1.6254;-1.2152,.8488,1.5569;-1.8872,2.1565,.0984;-2.6572,.397,1.5331;-.9829,-1.9494,-1.2194;1.115,3.8928,.8864;1.646,2.6328,.1454;-1.7221,-1.8857,1.5895;-3.2224,-2.2822,1.6722;2.029,.6861,-1.6353;1.4572,-.717,-1.8378;-.029,.6114,-2.3503;-1.4369,-.094,-1.9928;2.7245,.4769,.5199;3.8043,1.4691,-.0372;2.1778,-1.009,1.2309;-1.4947,2.5628,-.7105;-2.1182,1.2021,1.5589;-1.8358,-1.5376,-1.4334;.9861,3.3533,.1013;-2.6173,-1.6429,1.2834;1.5027,.1546,-2.2622;-1.029,.7697,-2.3287;2.8605,1.2822,-.0373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF182 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.7949834703 31 31 31 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) -0.0351235495 0.000000 1.414568 0.000000 1.421159 2.308954 0.000000 1.449977 2.309132 2.301661 0.000000 2.013517 3.160648 2.628037 2.662151 0.000000 4.610030 3.237040 5.468977 5.077487 6.069402 0.000000 3.453029 3.192050 3.350603 3.129728 5.375814 4.792987 0.000000 4.266665 3.114097 5.093402 4.210032 5.996046 1.927896 3.452107 0.000000 3.030831 1.883608 3.174479 3.985646 4.715185 2.934447 3.394617 3.262448 0.000000 4.421183 3.050150 4.911989 4.922075 6.185690 1.566280 3.788844 1.931881 2.070977 0.000000 3.929210 3.014543 3.670239 4.619336 5.772341 3.790721 2.893406 3.652214 1.511289 2.397332 0.000000 2.808339 2.941646 3.117765 1.923015 4.502126 4.966384 1.529640 3.549060 3.948627 4.406014 3.985555 0.000000 5.157064 4.010455 6.087195 5.992600 5.937411 2.380278 6.595400 4.158092 3.891707 3.556492 5.183471 6.554860 0.000000 4.027740 3.050127 5.179921 4.687969 4.733365 2.367364 5.803122 3.553865 3.655348 3.565409 5.043991 5.456203 1.555118 0.000000 2.745096 2.848189 1.808065 3.250091 4.400438 5.338443 2.277550 4.741472 2.781273 4.311614 2.467402 2.905161 6.475674 5.817773 0.000000 4.271464 4.234446 3.305447 4.562455 5.920910 6.192011 2.540537 5.440391 3.720930 4.895094 2.741690 3.672475 7.586901 7.084467 1.553983 0.000000 3.342219 3.006299 4.743185 3.123355 3.986871 3.693795 4.995181 3.390295 4.554275 4.528171 5.664113 4.023674 4.180546 2.665958 5.575265 6.879442 0.000000 2.771082 2.875208 4.035277 1.947102 3.631367 4.444455 4.060132 3.544279 4.595406 4.815740 5.434343 2.802744 5.365465 3.897438 4.818710 6.055441 1.528576 0.000000 3.768647 3.066409 4.856304 3.267366 5.222369 3.085018 3.605364 1.707783 4.090220 3.440448 4.694060 2.957483 4.748884 3.622112 4.962248 5.895024 2.179863 2.058181 0.000000 3.787468 3.103884 4.452757 3.263967 5.602446 3.511057 2.205570 1.711533 3.679515 3.104995 3.763295 2.060810 5.540406 4.638014 4.015528 4.626967 3.570479 2.964460 1.614798 0.000000 2.581457 2.577015 3.849309 3.247426 2.454957 4.267981 5.540567 4.641831 4.090825 4.926089 5.476784 4.759902 3.793784 2.439597 5.147621 6.656246 2.274306 2.930898 3.979649 4.894564 0.000000 4.119375 3.956776 5.416547 4.567793 3.758385 4.689927 6.842902 5.294087 5.302975 5.734480 6.735433 6.000067 3.736252 2.458913 6.666471 8.146688 2.513745 3.678308 4.558504 5.808419 1.568695 0.000000 1.431377 2.298296 2.394610 2.384848 0.960349 5.119445 4.874206 5.148512 3.881992 5.275100 5.044264 4.108250 5.027448 3.837193 4.013254 5.565729 3.333201 3.165599 4.507759 4.929002 1.735568 3.224031 0.000000 4.722862 3.358851 5.439473 5.049645 6.402554 0.984949 4.191574 1.375422 2.856093 0.986672 3.328064 4.569534 3.336097 3.255930 5.013052 5.668893 4.097980 4.554304 2.940253 2.950603 4.864815 5.452444 5.478456 0.000000 3.913431 2.764424 3.923352 4.734985 5.663742 3.022155 3.489844 3.321914 0.969644 1.759884 0.969204 4.351918 4.259791 4.267776 3.113224 3.656827 5.260024 5.291859 4.471606 3.841682 5.005683 6.139614 4.842686 2.718535 0.000000 3.496252 3.286707 3.715248 2.823344 5.334823 4.745691 0.975478 3.165759 3.875854 3.999473 3.635571 0.971023 6.601343 5.657544 3.044977 3.481632 4.463407 3.417751 2.953580 1.598795 5.354450 6.542221 4.846307 4.177569 4.066849 0.000000 4.665600 3.491221 5.709334 5.322558 5.588769 1.749918 5.946729 3.339419 3.638303 3.112594 4.905466 5.808593 0.961227 0.977931 6.082454 7.206822 3.349236 4.533152 3.815580 4.705324 3.386851 3.392885 4.661046 2.727359 4.048345 5.851464 0.000000 3.504214 3.317817 2.755603 3.843788 5.295180 5.275514 1.893694 4.543722 2.872131 4.046326 2.055461 3.004840 6.688143 6.144284 0.976716 0.962303 5.960750 5.215434 4.998506 3.811338 5.797497 7.257084 4.837056 4.787869 2.901508 2.828946 6.272467 0.000000 3.444234 3.191778 4.762778 2.841608 4.322053 3.964363 4.503226 3.154172 4.738638 4.590382 5.636261 3.419390 4.902852 3.458146 5.421930 6.613887 0.975975 0.970515 1.600710 2.962292 3.055670 3.460683 3.743173 4.146247 5.367361 3.833511 4.010598 5.725066 0.000000 4.172230 3.308127 5.048111 3.750119 5.857550 2.918008 3.171809 1.084564 3.890942 2.924180 4.207567 2.937100 4.968632 4.092424 4.783725 5.489319 3.136767 2.938206 1.012780 1.012502 4.721196 5.394602 5.110609 2.459775 4.060379 2.603131 4.079325 4.625035 2.606218 0.000000 3.356720 3.036436 4.680820 3.850569 3.419163 3.885233 5.922365 4.411129 4.397826 4.829453 5.804706 5.158684 3.273398 1.825611 5.803635 7.254568 1.897467 3.034416 3.761490 4.917864 0.988666 0.962132 2.706247 4.589233 5.228933 5.652942 2.796800 6.348744 2.839985 4.543344 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6991,-1.5739,-.3581;.0971,-.3188,-.6096;1.9931,-1.593,-.9454;.8936,-1.6831,1.0746;.1689,-3.4752,-.7557;-1.9022,2.2266,-.5622;2.4405,1.0376,1.081;-.8235,2.1607,1.0343;.5492,1.1211,-1.7367;-.4198,2.6823,-.7815;1.751,2.0186,-1.5523;1.7724,-.1347,1.8014;-3.3232,1.1276,-2.1238;-2.8931,.1249,-1.0157;2.9203,-.0428,-.8657;4.1441,.9126,-.7995;-2.1351,-.9542,1.3013;-.7894,-1.2609,1.9582;-1.0308,.7821,2.0207;.4431,1.435,1.9279;-1.8205,-2.0392,-.6727;-3.366,-2.2283,-.4821;-.1834,-2.587,-.8517;-1.178,2.7551,-.1543;.8277,2.0435,-1.8458;1.9189,.8222,1.8767;-3.0496,1.0717,-1.2041;3.1949,.8688,-.6477;-1.5859,-.7184,2.0728;-.542,1.6669,1.958;-2.6571,-1.5816,-.4117; 0.5177458 0.4548801 0.3731352 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99328175999 -1012.99328176 1 1.009878569333e+03 -4.643658483305e+03 1.500026772291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT5911.300S Wed Mar 13 10:51:04 2024 -24.65426 -24.65264 -24.65188 -19.17407 -19.16199 -19.15872 -19.14124 -19.14101 -19.14051 -19.13462 -19.13017 -19.12701 -6.86364 -1.20800 -1.16487 -1.16253 -1.08119 -1.05163 -1.04972 -1.03570 -1.03120 -1.02713 -1.02299 -1.01707 -1.01195 -0.59200 -0.58143 -0.57800 -0.57699 -0.57187 -0.55814 -0.55231 -0.54841 -0.54733 -0.53500 -0.53225 -0.51068 -0.50292 -0.45615 -0.45222 -0.44626 -0.43728 -0.43220 -0.42807 -0.41595 -0.41333 -0.40468 -0.40260 -0.39593 -0.39166 -0.38658 -0.37982 -0.36919 -0.35446 -0.35332 -0.33944 -0.33858 -0.33736 -0.33371 -0.32839 -0.32053 -0.02184 -0.00725 0.00873 0.02444 0.03692 0.05376 0.06655 0.07472 0.07628 0.08382 0.10562 0.11566 0.11798 0.12453 0.12715 0.13207 0.13732 0.13759 0.14340 0.15289 0.15702 0.16536 0.17196 0.17608 0.17852 0.18540 0.19035 0.19242 0.19663 0.20641 0.20836 0.20938 0.21835 0.22120 0.22752 0.22986 0.23641 0.23865 0.24562 0.24768 0.25120 0.26110 0.26548 0.26984 0.27152 0.28392 0.28711 0.29076 0.29597 0.29739 0.30637 0.30963 0.31084 0.31828 0.32506 0.33276 0.34015 0.34831 0.35445 0.37845 0.38670 0.40055 0.40773 0.41368 0.43323 0.44184 0.45378 0.45814 0.47504 0.48031 0.49087 0.49475 0.49717 0.51004 0.51680 0.52481 0.52866 0.53648 0.54440 0.55519 0.56003 0.57978 0.58608 0.59590 0.60128 0.61692 0.61994 0.62870 0.63616 0.64510 0.64839 0.65777 0.66808 0.67671 0.70488 0.75678 0.91849 0.93372 0.95312 0.95795 0.96253 0.96700 0.97694 0.98453 0.99310 1.00022 1.00164 1.01225 1.02297 1.03561 1.03749 1.03778 1.04788 1.05001 1.05664 1.06214 1.06900 1.07609 1.08289 1.09494 1.10530 1.11408 1.11934 1.13013 1.19324 1.20595 1.23598 1.24679 1.25516 1.25685 1.27500 1.28242 1.28614 1.29760 1.30428 1.31408 1.33073 1.33933 1.35074 1.36032 1.37490 1.38179 1.38970 1.39991 1.41321 1.42097 1.42902 1.43860 1.45579 1.45946 1.47940 1.48573 1.49883 1.51459 1.51907 1.52653 1.53703 1.54247 1.55782 1.57314 1.58162 1.60501 1.61025 1.61278 1.64114 1.64992 1.66917 1.68068 1.68721 1.69834 1.71847 1.72723 1.74110 1.74842 1.76209 1.77189 1.78841 1.81041 1.82598 1.84362 1.85496 1.97903 1.99977 2.01525 2.02150 2.04176 2.05410 2.11165 2.13005 2.13914 2.19249 2.19754 2.21418 2.22683 2.25960 2.27690 2.27719 2.29662 2.30615 2.32719 2.34980 2.37293 2.38067 2.39712 2.41270 2.42479 2.47825 2.48851 2.52111 2.56123 2.61763 2.62232 2.64291 2.66526 2.67871 2.69238 2.71178 2.73288 2.74957 2.77122 2.79676 2.80783 2.83360 2.95319 3.05368 3.06844 3.07478 3.10106 3.11395 3.11937 3.12308 3.12450 3.12963 3.13551 3.14538 3.15169 3.15733 3.16354 3.18432 3.22471 3.25541 3.27831 3.28860 3.28964 3.30426 3.32259 3.32652 3.34162 3.35655 3.36782 3.51976 3.54765 3.66009 3.66771 3.69177 3.69571 3.70471 3.72474 3.73349 3.78028 3.79760 3.80209 3.82903 3.84249 3.84693 3.84926 3.86053 3.87400 3.88069 3.89632 3.90085 3.91097 3.91216 3.92655 3.92866 3.94396 3.94644 3.96099 4.09002 4.20300 4.23069 4.35132 4.64377 4.69337 4.96854 4.97495 4.98615 4.99303 5.00476 5.01416 5.04586 5.06335 5.16817 5.30195 5.35836 5.37141 5.38810 5.41194 5.42252 5.44506 5.44755 5.57186 5.61266 5.62463 5.63093 5.64867 5.65940 5.68315 5.68906 5.69953 5.83954 6.32204 6.40479 6.41260 6.48970 6.50397 6.56128 6.57510 6.64020 6.68940 14.55427 49.87483 49.87624 49.88057 49.89459 49.89805 49.91340 49.93575 49.94922 49.95208 66.83704 66.85689 66.87005 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843635 -0.355324 -0.400482 -0.438118 0.280104 0.411472 0.372665 0.521969 0.251234 0.395293 0.334828 0.282089 0.276233 0.399698 0.304410 0.307205 0.370862 0.276703 0.443513 0.444620 0.388333 0.307232 -0.681301 -0.720236 -0.577156 -0.631580 -0.682256 -0.685369 -0.626374 -0.672459 -0.741441 -0.00000 0.0295 -3.2113 -2.3076 3.9545 -62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596 15.0900 -3.2318 -11.8581 11.4905 4.8881 -0.1596 40.4029 -75.3413 -23.3781 -5.8397 -11.2945 -47.3929 -15.2058 -7.0240 -4.4236 -3.3051 -1264.2365 -1314.3804 -947.8261 167.9016 1.3103 83.6677 34.1472 65.4218 -14.8240 -464.2870 -401.7646 -423.2237 -26.4190 21.0090 -39.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF182 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932818 RMSD=1.118e-09 Dipole=1.0102755,-0.4328413,1.1011782 Quadrupole=10.7888523,-0.88928,-9.8995723,9.0558,-1.1256032,0.1224645 PG=C01 [X(B1F3H18O9)] 0 0.8328562227 -1.2559645822 0.8077086457 0 0.1957514937 -0.0034597752 0.6454347791 0 0.0745071305 -2.047734295 1.7119762944 0 0.7892930929 -1.9345251471 -0.4729514352 0 2.6737941909 -1.81298874 1.403463059 0 -0.6328293775 2.9394299822 -0.4181823167 0 -2.3142509871 -1.5459088628 -0.583354608 0 -1.2449715946 1.5666101418 -1.6254230004 0 -1.2152000161 0.8488043923 1.5569399581 0 -1.8871862783 2.1565373374 0.0984423517 0 -2.6571698001 0.3969741334 1.5331070735 0 -0.9828946011 -1.9493889875 -1.2193527809 0 1.1150291711 3.8927729947 0.8863668808 0 1.6459522032 2.6328469818 0.1453556623 0 -1.7221098193 -1.8856912335 1.5894659181 0 -3.222372341 -2.2822167064 1.6721927708 0 2.028964296 0.6860721056 -1.635291179 0 1.4572256984 -0.7170170045 -1.8377763916 0 -0.0289520953 0.6114119974 -2.3502794667 0 -1.4368714213 -0.0939711605 -1.9928304141 0 2.7244876334 0.4769037477 0.5199264702 0 3.8043203637 1.4690685724 -0.0371854978 0 2.1777611421 -1.0089772122 1.2308723077 0 -1.4946918336 2.5627946389 -0.7105230493 0 -2.1181956268 1.2020820725 1.5588680074 0 -1.8358228113 -1.537589423 -1.4334104332 0 0.9861370808 3.3533008743 0.1013099589 0 -2.6172905645 -1.6428751188 1.2834184791 0 1.5026561519 0.1545798267 -2.2622227383 0 -1.0290472336 0.7697434168 -2.3287424012 0 2.8605155303 1.2821700326 -0.0373019043 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8329,-1.256,.8077;.1958,-.0035,.6454;.0745,-2.0477,1.712;.7893,-1.9345,-.473;2.6738,-1.813,1.4035;-.6328,2.9394,-.4182;-2.3143,-1.5459,-.5834;-1.245,1.5666,-1.6254;-1.2152,.8488,1.5569;-1.8872,2.1565,.0984;-2.6572,.397,1.5331;-.9829,-1.9494,-1.2194;1.115,3.8928,.8864;1.646,2.6328,.1454;-1.7221,-1.8857,1.5895;-3.2224,-2.2822,1.6722;2.029,.6861,-1.6353;1.4572,-.717,-1.8378;-.029,.6114,-2.3503;-1.4369,-.094,-1.9928;2.7245,.4769,.5199;3.8043,1.4691,-.0372;2.1778,-1.009,1.2309;-1.4947,2.5628,-.7105;-2.1182,1.2021,1.5589;-1.8358,-1.5376,-1.4334;.9861,3.3533,.1013;-2.6173,-1.6429,1.2834;1.5027,.1546,-2.2622;-1.029,.7697,-2.3287;2.8605,1.2822,-.0373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF182 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1120.7949834703 31 31 31 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) -0.0351235495 0.000000 1.414568 0.000000 1.421159 2.308954 0.000000 1.449977 2.309132 2.301661 0.000000 2.013517 3.160648 2.628037 2.662151 0.000000 4.610030 3.237040 5.468977 5.077487 6.069402 0.000000 3.453029 3.192050 3.350603 3.129728 5.375814 4.792987 0.000000 4.266665 3.114097 5.093402 4.210032 5.996046 1.927896 3.452107 0.000000 3.030831 1.883608 3.174479 3.985646 4.715185 2.934447 3.394617 3.262448 0.000000 4.421183 3.050150 4.911989 4.922075 6.185690 1.566280 3.788844 1.931881 2.070977 0.000000 3.929210 3.014543 3.670239 4.619336 5.772341 3.790721 2.893406 3.652214 1.511289 2.397332 0.000000 2.808339 2.941646 3.117765 1.923015 4.502126 4.966384 1.529640 3.549060 3.948627 4.406014 3.985555 0.000000 5.157064 4.010455 6.087195 5.992600 5.937411 2.380278 6.595400 4.158092 3.891707 3.556492 5.183471 6.554860 0.000000 4.027740 3.050127 5.179921 4.687969 4.733365 2.367364 5.803122 3.553865 3.655348 3.565409 5.043991 5.456203 1.555118 0.000000 2.745096 2.848189 1.808065 3.250091 4.400438 5.338443 2.277550 4.741472 2.781273 4.311614 2.467402 2.905161 6.475674 5.817773 0.000000 4.271464 4.234446 3.305447 4.562455 5.920910 6.192011 2.540537 5.440391 3.720930 4.895094 2.741690 3.672475 7.586901 7.084467 1.553983 0.000000 3.342219 3.006299 4.743185 3.123355 3.986871 3.693795 4.995181 3.390295 4.554275 4.528171 5.664113 4.023674 4.180546 2.665958 5.575265 6.879442 0.000000 2.771082 2.875208 4.035277 1.947102 3.631367 4.444455 4.060132 3.544279 4.595406 4.815740 5.434343 2.802744 5.365465 3.897438 4.818710 6.055441 1.528576 0.000000 3.768647 3.066409 4.856304 3.267366 5.222369 3.085018 3.605364 1.707783 4.090220 3.440448 4.694060 2.957483 4.748884 3.622112 4.962248 5.895024 2.179863 2.058181 0.000000 3.787468 3.103884 4.452757 3.263967 5.602446 3.511057 2.205570 1.711533 3.679515 3.104995 3.763295 2.060810 5.540406 4.638014 4.015528 4.626967 3.570479 2.964460 1.614798 0.000000 2.581457 2.577015 3.849309 3.247426 2.454957 4.267981 5.540567 4.641831 4.090825 4.926089 5.476784 4.759902 3.793784 2.439597 5.147621 6.656246 2.274306 2.930898 3.979649 4.894564 0.000000 4.119375 3.956776 5.416547 4.567793 3.758385 4.689927 6.842902 5.294087 5.302975 5.734480 6.735433 6.000067 3.736252 2.458913 6.666471 8.146688 2.513745 3.678308 4.558504 5.808419 1.568695 0.000000 1.431377 2.298296 2.394610 2.384848 0.960349 5.119445 4.874206 5.148512 3.881992 5.275100 5.044264 4.108250 5.027448 3.837193 4.013254 5.565729 3.333201 3.165599 4.507759 4.929002 1.735568 3.224031 0.000000 4.722862 3.358851 5.439473 5.049645 6.402554 0.984949 4.191574 1.375422 2.856093 0.986672 3.328064 4.569534 3.336097 3.255930 5.013052 5.668893 4.097980 4.554304 2.940253 2.950603 4.864815 5.452444 5.478456 0.000000 3.913431 2.764424 3.923352 4.734985 5.663742 3.022155 3.489844 3.321914 0.969644 1.759884 0.969204 4.351918 4.259791 4.267776 3.113224 3.656827 5.260024 5.291859 4.471606 3.841682 5.005683 6.139614 4.842686 2.718535 0.000000 3.496252 3.286707 3.715248 2.823344 5.334823 4.745691 0.975478 3.165759 3.875854 3.999473 3.635571 0.971023 6.601343 5.657544 3.044977 3.481632 4.463407 3.417751 2.953580 1.598795 5.354450 6.542221 4.846307 4.177569 4.066849 0.000000 4.665600 3.491221 5.709334 5.322558 5.588769 1.749918 5.946729 3.339419 3.638303 3.112594 4.905466 5.808593 0.961227 0.977931 6.082454 7.206822 3.349236 4.533152 3.815580 4.705324 3.386851 3.392885 4.661046 2.727359 4.048345 5.851464 0.000000 3.504214 3.317817 2.755603 3.843788 5.295180 5.275514 1.893694 4.543722 2.872131 4.046326 2.055461 3.004840 6.688143 6.144284 0.976716 0.962303 5.960750 5.215434 4.998506 3.811338 5.797497 7.257084 4.837056 4.787869 2.901508 2.828946 6.272467 0.000000 3.444234 3.191778 4.762778 2.841608 4.322053 3.964363 4.503226 3.154172 4.738638 4.590382 5.636261 3.419390 4.902852 3.458146 5.421930 6.613887 0.975975 0.970515 1.600710 2.962292 3.055670 3.460683 3.743173 4.146247 5.367361 3.833511 4.010598 5.725066 0.000000 4.172230 3.308127 5.048111 3.750119 5.857550 2.918008 3.171809 1.084564 3.890942 2.924180 4.207567 2.937100 4.968632 4.092424 4.783725 5.489319 3.136767 2.938206 1.012780 1.012502 4.721196 5.394602 5.110609 2.459775 4.060379 2.603131 4.079325 4.625035 2.606218 0.000000 3.356720 3.036436 4.680820 3.850569 3.419163 3.885233 5.922365 4.411129 4.397826 4.829453 5.804706 5.158684 3.273398 1.825611 5.803635 7.254568 1.897467 3.034416 3.761490 4.917864 0.988666 0.962132 2.706247 4.589233 5.228933 5.652942 2.796800 6.348744 2.839985 4.543344 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6991,-1.5739,-.3581;.0971,-.3188,-.6096;1.9931,-1.593,-.9454;.8936,-1.6831,1.0746;.1689,-3.4752,-.7557;-1.9022,2.2266,-.5622;2.4405,1.0376,1.081;-.8235,2.1607,1.0343;.5492,1.1211,-1.7367;-.4198,2.6823,-.7815;1.751,2.0186,-1.5523;1.7724,-.1347,1.8014;-3.3232,1.1276,-2.1238;-2.8931,.1249,-1.0157;2.9203,-.0428,-.8657;4.1441,.9126,-.7995;-2.1351,-.9542,1.3013;-.7894,-1.2609,1.9582;-1.0308,.7821,2.0207;.4431,1.435,1.9279;-1.8205,-2.0392,-.6727;-3.366,-2.2283,-.4821;-.1834,-2.587,-.8517;-1.178,2.7551,-.1543;.8277,2.0435,-1.8458;1.9189,.8222,1.8767;-3.0496,1.0717,-1.2041;3.1949,.8688,-.6477;-1.5859,-.7184,2.0728;-.542,1.6669,1.958;-2.6571,-1.5816,-.4117; 0.5177458 0.4548801 0.3731352 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= 669 RedAO= T EigKep= 3.13D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00052383066 -1013.04262420876 -0.042100378102 -1013.04284962765 -0.000225418888 -1013.04316574245 -0.000316114797 -1013.04318108752 -0.000015345070 -1013.04318231442 -0.000001226902 -1013.04318239793 -0.000000083510 -1013.04318241224 -0.000000014310 -1013.04318241235 -0.000000000112 -1013.04318241 9 1.009729137639e+03 -4.643938157047e+03 1.500405977075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3068.800S Wed Mar 13 10:57:30 2024 -24.65015 -24.64850 -24.64679 -19.17324 -19.15884 -19.15632 -19.14024 -19.13986 -19.13959 -19.13449 -19.12630 -19.12597 -6.85120 -1.20166 -1.15910 -1.15741 -1.07928 -1.04763 -1.04651 -1.03386 -1.02853 -1.02463 -1.02075 -1.01232 -1.00978 -0.58639 -0.57950 -0.57606 -0.57307 -0.56794 -0.55598 -0.54957 -0.54632 -0.54508 -0.53146 -0.52823 -0.50560 -0.49763 -0.45369 -0.45100 -0.44456 -0.43491 -0.42957 -0.42546 -0.41457 -0.41123 -0.40361 -0.40115 -0.39257 -0.39025 -0.38571 -0.37666 -0.36598 -0.35276 -0.35120 -0.33943 -0.33800 -0.33682 -0.33384 -0.32587 -0.32037 -0.02163 -0.00604 0.00886 0.02421 0.03613 0.05309 0.06652 0.07359 0.07489 0.08301 0.10460 0.11433 0.11780 0.12342 0.12578 0.13028 0.13530 0.13582 0.14181 0.15143 0.15547 0.16159 0.16891 0.17302 0.17414 0.18211 0.18597 0.18731 0.19387 0.20381 0.20535 0.20651 0.21465 0.21627 0.22518 0.22708 0.23360 0.23437 0.23920 0.24364 0.24541 0.25599 0.26099 0.26304 0.26892 0.27179 0.27701 0.28479 0.28847 0.29237 0.29635 0.30140 0.30626 0.31291 0.31522 0.31776 0.33032 0.33346 0.34461 0.36325 0.36678 0.38107 0.39383 0.39743 0.40284 0.41429 0.41992 0.43354 0.44360 0.44526 0.45891 0.46315 0.47743 0.48276 0.48291 0.48483 0.49767 0.50013 0.50530 0.51627 0.51683 0.53116 0.53397 0.54576 0.54992 0.55348 0.56038 0.56826 0.57279 0.57646 0.58709 0.59455 0.60133 0.60190 0.60702 0.62183 0.63180 0.63639 0.64674 0.66391 0.67288 0.68184 0.68576 0.69954 0.70830 0.71323 0.72529 0.73587 0.74723 0.75014 0.76209 0.77576 0.78527 0.79274 0.80670 0.81470 0.82767 0.84050 0.84343 0.85326 0.86353 0.87639 0.88031 0.88527 0.89390 0.89673 0.90884 0.91498 0.91962 0.92172 0.92592 0.93262 0.93630 0.95041 0.95431 0.95991 0.96393 0.96921 0.97439 0.97810 0.98608 0.99052 0.99929 1.00681 1.01582 1.02267 1.03004 1.03132 1.04251 1.04780 1.05307 1.06239 1.06748 1.07027 1.08208 1.08938 1.09211 1.09787 1.10831 1.11454 1.12517 1.12785 1.13480 1.13948 1.14714 1.15535 1.17070 1.18115 1.18672 1.19105 1.19975 1.21420 1.22219 1.22966 1.24472 1.24932 1.25576 1.26500 1.27326 1.27714 1.28270 1.28554 1.29041 1.30551 1.31186 1.32172 1.32987 1.33720 1.35364 1.35538 1.35888 1.36494 1.37805 1.38266 1.39463 1.40845 1.41638 1.41775 1.42751 1.43711 1.44777 1.45100 1.46668 1.47058 1.48162 1.48348 1.49577 1.50999 1.52156 1.53573 1.54775 1.55128 1.55985 1.56239 1.58456 1.58817 1.59750 1.60765 1.61477 1.62295 1.63460 1.65962 1.66767 1.67571 1.68718 1.68930 1.69978 1.72447 1.72589 1.72870 1.74280 1.76414 1.76717 1.78435 1.81359 1.82438 1.83845 1.86666 1.86822 1.90104 1.91042 1.91325 1.93290 1.95427 1.96466 1.98872 2.00842 2.01941 2.03239 2.03621 2.08781 2.10318 2.10504 2.14308 2.15455 2.18282 2.19085 2.21099 2.22243 2.23783 2.24544 2.25355 2.25647 2.27636 2.31320 2.36340 2.38113 2.40156 2.50120 2.56089 2.59306 2.68071 2.69298 2.71055 2.73114 2.73504 2.74799 2.75551 2.77172 2.78315 2.78818 2.81133 2.82091 2.83704 2.84888 2.87038 2.88821 2.90141 2.93580 2.95620 2.96790 3.00533 3.03028 3.05148 3.13196 3.14500 3.16105 3.17915 3.19040 3.21261 3.24400 3.24567 3.25032 3.26885 3.29326 3.30300 3.30699 3.32458 3.33557 3.34285 3.35932 3.36524 3.36769 3.38207 3.39587 3.40486 3.40979 3.41376 3.42481 3.44127 3.45409 3.45707 3.46716 3.47808 3.48316 3.49233 3.49892 3.50738 3.51907 3.52563 3.53436 3.55106 3.56222 3.56922 3.57975 3.59209 3.60775 3.64059 3.65134 3.73121 3.78056 3.78636 3.82069 3.88133 3.90443 3.92352 3.92896 3.93728 3.99623 3.99835 4.01223 4.01907 4.05047 4.06522 4.07838 4.08057 4.10713 4.11527 4.12064 4.15280 4.17314 4.17705 4.18381 4.20990 4.22419 4.23870 4.26310 4.28022 4.30676 4.32028 4.32586 4.34021 4.36234 4.36985 4.39026 4.39863 4.42274 4.57737 4.62343 4.62963 4.63573 4.66028 4.66888 4.67792 4.68915 4.71063 4.71989 4.73632 4.73910 4.74031 4.76680 4.77324 4.78929 4.80690 4.81851 4.84848 4.85409 4.86108 4.86947 4.88032 4.88861 4.90112 4.91342 4.92799 4.96159 4.97933 4.99014 5.01813 5.03207 5.04277 5.05137 5.05652 5.06637 5.08645 5.08996 5.09963 5.10278 5.10937 5.12730 5.13277 5.15856 5.18680 5.19091 5.20108 5.21102 5.22099 5.22937 5.23549 5.24593 5.25783 5.26390 5.26932 5.27466 5.29136 5.30300 5.30674 5.31189 5.31965 5.32990 5.33719 5.34350 5.35663 5.38517 5.40294 5.40762 5.42057 5.43597 5.43945 5.45299 5.46162 5.46669 5.47071 5.48594 5.50131 5.50451 5.52224 5.53161 5.54794 5.55203 5.55738 5.57235 5.58304 5.58442 5.58887 5.59701 5.61045 5.62387 5.62739 5.63881 5.65720 5.67536 5.69692 5.70587 5.72301 5.74056 5.76250 5.76773 5.77049 5.77901 5.81352 5.82987 5.85641 5.91570 5.91864 5.93970 5.99865 6.14261 6.45255 6.52672 6.54677 6.57962 6.59062 6.64462 6.65165 6.66093 6.66824 6.67084 6.68363 6.70143 6.73334 6.74213 6.77655 6.80529 6.81951 6.86452 6.86575 6.92673 6.94922 6.95712 6.96332 6.99755 7.00344 7.01083 7.01597 7.01859 7.02940 7.04047 7.06004 7.06626 7.07628 7.09541 7.10464 7.12292 7.13048 7.13267 7.17093 7.22793 7.31855 7.37390 7.40639 7.47147 7.47577 7.64825 8.06563 8.10001 14.33895 14.36173 14.36276 14.37205 14.37489 14.38155 14.38573 14.39069 14.39552 14.39935 14.41224 14.41864 14.42575 14.43419 14.43540 14.44487 14.45057 14.45611 14.46345 14.46892 14.47451 14.47839 14.48200 14.49734 14.50809 14.53105 14.53664 14.65602 14.65965 14.66347 14.66691 14.66743 14.67296 14.68332 14.68716 14.79854 14.91223 14.98706 15.03225 15.04145 15.04947 15.06750 15.07597 15.08129 15.11344 16.07920 19.35500 19.36545 19.37026 19.39926 19.40330 19.42084 19.43803 19.47718 19.49513 19.52919 19.53840 19.56088 19.59607 19.65162 19.67982 49.98374 49.99927 50.02647 50.03419 50.04112 50.04784 50.05783 50.07624 50.18220 66.99315 67.06840 67.07937 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.066028 -0.308193 -0.398209 -0.465585 0.229746 0.452481 0.355765 0.673774 0.305810 0.416618 0.304862 0.280574 0.234123 0.425839 0.321313 0.269789 0.362786 0.293767 0.525128 0.526951 0.433964 0.265360 -0.893533 -0.831369 -0.648038 -0.661258 -0.677004 -0.616582 -0.676523 -0.854767 -0.713618 -0.00000 -0.1230 -2.7874 -2.0298 3.4503 -62.3658 -79.6804 -88.2103 10.9978 4.6201 -0.0880 14.3864 -2.9282 -11.4582 10.9978 4.6201 -0.0880 37.6038 -70.2034 -20.7842 -5.6003 -9.4987 -44.8818 -14.9111 -5.6114 -4.1375 -3.1477 -1267.4150 -1302.9722 -935.9905 163.7167 0.5642 77.5758 33.0695 62.8440 -14.0136 -460.4566 -400.1900 -417.2835 -25.8423 19.7755 -38.0175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF182 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431824 RMSD=8.312e-09 Dipole=0.9122248,-0.3282601,0.9501676 Quadrupole=10.3894114,-0.8830209,-9.5063905,8.5956714,-1.0409215,0.0372625 PG=C01 [X(B1F3H18O9)] 0 0.8328562227 -1.2559645822 0.8077086457 0 0.1957514937 -0.0034597752 0.6454347791 0 0.0745071305 -2.047734295 1.7119762944 0 0.7892930929 -1.9345251471 -0.4729514352 0 2.6737941909 -1.81298874 1.403463059 0 -0.6328293775 2.9394299822 -0.4181823167 0 -2.3142509871 -1.5459088628 -0.583354608 0 -1.2449715946 1.5666101418 -1.6254230004 0 -1.2152000161 0.8488043923 1.5569399581 0 -1.8871862783 2.1565373374 0.0984423517 0 -2.6571698001 0.3969741334 1.5331070735 0 -0.9828946011 -1.9493889875 -1.2193527809 0 1.1150291711 3.8927729947 0.8863668808 0 1.6459522032 2.6328469818 0.1453556623 0 -1.7221098193 -1.8856912335 1.5894659181 0 -3.222372341 -2.2822167064 1.6721927708 0 2.028964296 0.6860721056 -1.635291179 0 1.4572256984 -0.7170170045 -1.8377763916 0 -0.0289520953 0.6114119974 -2.3502794667 0 -1.4368714213 -0.0939711605 -1.9928304141 0 2.7244876334 0.4769037477 0.5199264702 0 3.8043203637 1.4690685724 -0.0371854978 0 2.1777611421 -1.0089772122 1.2308723077 0 -1.4946918336 2.5627946389 -0.7105230493 0 -2.1181956268 1.2020820725 1.5588680074 0 -1.8358228113 -1.537589423 -1.4334104332 0 0.9861370808 3.3533008743 0.1013099589 0 -2.6172905645 -1.6428751188 1.2834184791 0 1.5026561519 0.1545798267 -2.2622227383 0 -1.0290472336 0.7697434168 -2.3287424012 0 2.8605155303 1.2821700326 -0.0373019043