Gaussian 16 GINC-CIBELES2-112 LAMSABHI Optimization 9-agua-BF3/ CONF41 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:1.2564,-.4245,1.0861;2.4411,.3403,1.1704;.6803,-.2219,-.1667;1.6053,-1.7934,1.2079;.6413,-.0658,2.9758;-.7176,1.4461,1.5999;.8937,-1.0739,-2.676;-.6518,2.4723,-.1468;-1.3261,-1.303,1.7166;-2.0667,1.5753,.8663;-1.5128,-2.3406,.6079;-.15,-2.0155,-2.103;2.7197,3.1067,-.4112;2.4582,1.6037,-.1841;-2.6899,-.5587,.352;-3.9837,.2112,-.0983;-2.1302,.5675,-1.6591;-.9498,.0367,-2.5492;.7268,2.4882,-1.0425;-.7263,1.828,-1.6954;-.007,-4.0816,-.5054;.5924,-2.7673,.0504;.2788,-.0367,2.0875;-1.2983,2.0971,1.1602;-2.0107,-1.7596,1.2057;-.0029,-1.3839,-2.8247;2.3063,2.3356,-.804;-3.026,.2562,-.1149;-1.4661,.8473,-2.3212;-.2701,2.6014,-1.0968;-.1327,-3.131,-.4855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124571/Gau-115795.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124571/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF41 #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/ CONF41 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 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 22 23 23 24 26 24 30 25 24 28 25 31 26 31 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4127 1.3937 1.4179 1.4522 1.8523 1.8205 0.9599 1.8517 0.977 0.9602 1.5056 1.0319 0.9686 0.9743 1.9034 0.9709 1.93 0.9704 1.9648 0.9591 0.9711 1.6223 0.9976 0.9589 1.8121 0.9787 1.7293 0.9878 1.6047 1.0048 1.3786 1.0792 0.9591 0.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 24 25 28 4 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 11 11 11 12 12 21 1 1 1 1 1 1 2 4 10 11 17 22 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 14 22 28 31 29 31 5 6 6 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 12 21 22 21 22 22 108.7598 108.1309 112.259 108.6218 107.6215 111.3627 109.4721 108.9576 157.5492 163.8417 163.9653 164.9198 112.075 113.2372 118.1106 107.5544 104.3372 102.138 104.1445 102.9733 109.4935 103.6755 102.792 109.4648 106.0811 114.1193 108.6968 98.9138 121.7963 94.0768 106.8612 111.8786 121.1067 106.0369 105.0958 114.0862 107.6546 105.3476 111.636 103.1566 120.753 93.8858 123.147 104.3553 106.528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 23 24 26 2 25 26 27 29 23 24 26 2 25 26 27 29 6 8 12 14 15 18 19 20 6 8 12 14 15 18 19 20 24 30 31 27 28 29 30 30 24 30 31 27 28 29 30 30 7 1 2 7 2 1 1 1 7 1 2 7 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.1471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0902 169.3599 182.3634 173.8728 175.6883 177.5973 179.3919 173.1106 171.8293 183.9625 168.5878 184.0491 180.5215 174.7969 188.8539 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 5 5 6 6 10 10 28 28 24 24 24 31 31 25 25 25 9 9 9 11 11 11 7 7 12 12 7 7 7 18 18 18 29 29 29 28 28 13 13 14 14 17 17 18 18 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 23 23 23 23 24 24 24 24 10 10 10 10 10 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 27 27 27 27 29 29 29 29 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 27 27 22 24 24 24 24 30 30 30 30 24 24 28 28 28 25 25 31 31 31 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 30 30 30 30 31 31 31 14 14 14 22 22 22 5 6 5 6 5 6 13 19 31 8 10 8 10 19 20 19 20 6 8 15 16 17 9 15 12 21 22 10 16 17 10 16 17 17 20 17 20 11 21 22 11 21 22 10 15 16 18 20 8 20 8 20 8 19 8 19 11 12 21 15.5906 133.3701 -103.3871 -140.4555 -22.5875 95.7601 -54.5148 82.1596 -174.1588 -37.4845 66.8943 -156.4313 143.7625 24.0867 -41.8132 -6.3631 98.1925 129.6551 -125.7893 -29.3076 88.2112 -137.4449 -19.9261 -64.5344 47.3908 72.628 -171.0974 -40.285 -23.0868 86.4738 -78.057 139.5238 27.6716 -9.1347 -135.3786 87.071 -118.5414 115.2147 -22.3358 -126.8998 -13.324 -17.8843 95.6915 115.8841 -99.7164 19.1353 9.8091 154.2086 -86.9397 19.5036 -81.8007 150.8002 100.5551 -20.5994 -76.0828 169.4561 40.6894 -73.7717 10.1984 125.9541 -104.395 11.3607 -18.0096 86.638 -141.704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1118.3472049192 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= 1.20D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00120 0.00234 0.00514 0.00551 0.00647 0.00684 0.00755 0.00925 0.01066 0.01232 0.01387 0.01571 0.01773 0.01919 0.02014 0.02239 0.02307 0.02395 0.02862 0.02957 0.03027 0.03397 0.03521 0.03982 0.04250 0.04413 0.04535 0.04779 0.05024 0.05235 0.05544 0.05763 0.05983 0.06179 0.06480 0.06622 0.06885 0.07177 0.07335 0.07481 0.07911 0.08009 0.08198 0.08573 0.08706 0.09099 0.09296 0.09666 0.09777 0.10094 0.10435 0.10817 0.11490 0.11667 0.12218 0.12903 0.13490 0.13680 0.14463 0.14637 0.16041 0.17451 0.18731 0.19493 0.33766 0.36895 0.38652 0.40104 0.42607 0.44222 0.46074 0.47304 0.48137 0.49179 0.50082 0.51282 0.51909 0.52077 0.52406 0.53289 0.54079 0.55504 0.55669 0.55696 0.55968 0.56594 -3.37864189e-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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.67820 2.67654 2.68673 2.75208 3.45471 3.40274 1.81834 3.45154 1.85291 1.82928 2.84440 1.95713 1.84421 1.84699 3.54679 1.84010 3.60300 1.83358 3.85647 1.81736 1.84236 3.11461 1.88812 1.81802 3.50452 1.84807 3.32852 1.86521 3.07087 1.89523 2.74798 1.99450 1.81843 1.84557 1.88997 1.90526 1.95514 1.89312 1.87033 1.94792 1.85870 2.02715 2.75436 2.81080 2.84967 2.83574 1.94700 1.94900 2.06775 1.89385 1.83019 1.81703 1.82005 1.85111 2.02098 1.78073 1.64824 2.04688 1.86815 2.14144 1.95145 1.69433 2.16311 1.62864 1.87083 1.89393 2.15237 1.84368 1.84842 1.96769 1.87463 1.82261 1.95333 1.70629 2.14935 1.68874 2.17271 1.80923 1.85726 2.94450 3.10322 2.59103 3.07888 2.96030 2.91707 3.08566 3.12395 3.06419 2.99486 3.16712 2.93494 3.21918 3.07875 3.03330 3.32548 0.15781 2.21567 -1.90102 -2.65582 -0.59994 1.45663 -0.91046 1.44776 -2.98095 -0.62273 1.23202 -2.69294 2.86274 0.52626 -0.38559 -0.04115 1.83465 2.28392 -2.12346 -0.51627 1.53201 -2.43273 -0.38445 -1.13488 0.85329 1.20566 -3.04831 -0.69901 -0.31177 1.71473 -1.45265 2.37842 0.37722 -0.16359 -2.38759 1.46966 -2.13625 1.92293 -0.50300 -1.70985 0.23741 0.09596 2.04321 1.53469 -2.18996 -0.16297 -0.03985 2.51869 -1.73751 0.38454 -1.33637 2.74103 1.65629 -0.43481 -1.63594 2.67292 0.57776 -1.39657 0.22368 2.22506 -1.76071 0.24067 -0.47216 1.26824 -2.69767 -0.00003 -0.00003 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 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0.00001 0.00070 -0.00002 0.00012 -0.00014 -0.00032 -0.00006 0.00005 0.00025 -0.00048 -0.00021 -0.00008 0.00034 0.00053 0.00037 0.00055 0.00058 0.00070 -0.00058 0.00006 -0.00049 0.00015 -0.00071 -0.00007 -0.00017 -0.00017 -0.00071 -0.00029 0.00000 0.00037 0.00066 0.00019 0.00034 0.00024 0.00040 -0.00028 -0.00041 -0.00013 -0.00014 -0.00013 0.00211 0.00159 -0.00129 -0.00150 -0.00117 0.00009 0.00021 0.00004 0.00019 0.00031 0.00014 -0.00049 -0.00033 -0.00046 -0.00030 0.00005 -0.00059 0.00004 -0.00008 -0.00072 -0.00009 0.00334 0.00302 0.00313 -0.00364 -0.00320 0.00024 0.00022 0.00007 0.00004 0.00031 0.00048 0.00034 0.00051 0.00007 -0.00023 0.00072 -0.00014 -0.00000 0.00013 -0.00008 -0.00015 -0.00058 0.00001 -0.00022 0.00002 -0.00000 -0.00016 0.00005 -0.00001 -0.00003 0.00002 -0.00002 0.00032 -0.00001 0.00035 -0.00002 -0.00001 -0.00012 -0.00001 -0.00001 -0.00002 0.00001 0.00014 -0.00002 -0.00025 0.00004 -0.00006 0.00002 -0.00001 0.00004 -0.00000 0.00004 0.00002 -0.00010 0.00003 -0.00000 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0.00037 -0.00028 -0.00075 0.00021 0.00012 0.00013 0.00247 0.00193 -0.00183 -0.00203 -0.00169 -0.00009 0.00012 -0.00005 0.00008 0.00030 0.00012 -0.00018 0.00008 -0.00020 0.00006 0.00008 -0.00052 0.00001 0.00020 -0.00040 0.00012 0.00336 0.00304 0.00314 -0.00369 -0.00329 0.00004 -0.00023 -0.00001 -0.00029 0.00040 0.00069 0.00039 0.00068 0.00009 -0.00012 0.00079 2.67837 2.67637 2.68675 2.75206 3.45505 3.40365 1.81835 3.45045 1.85301 1.82929 2.84465 1.95706 1.84421 1.84701 3.54620 1.84014 3.60217 1.83359 3.85573 1.81735 1.84234 3.11442 1.88818 1.81804 3.50465 1.84808 3.32826 1.86525 3.07141 1.89512 2.74737 1.99476 1.81845 1.84556 1.88991 1.90528 1.95510 1.89322 1.87040 1.94784 1.85889 2.02733 2.75450 2.81091 2.84936 2.83526 1.94680 1.94938 2.06803 1.89341 1.83011 1.81712 1.82024 1.85066 2.02075 1.78064 1.64809 2.04711 1.86818 2.14152 1.95127 1.69463 2.16290 1.62862 1.87066 1.89398 2.15250 1.84384 1.84852 1.96723 1.87476 1.82264 1.95366 1.70605 2.14871 1.68882 2.17343 1.80939 1.85716 2.94464 3.10326 2.59118 3.07830 2.96020 2.91789 3.08568 3.12395 3.06407 2.99493 3.16679 2.93510 3.21943 3.07846 3.03334 3.32576 0.15834 2.21629 -1.90051 -2.65551 -0.59963 1.45703 -0.91092 1.44787 -2.98135 -0.62256 1.23151 -2.69289 2.86250 0.52589 -0.38599 -0.04122 1.83456 2.28433 -2.12308 -0.51655 1.53220 -2.43282 -0.38408 -1.13516 0.85254 1.20587 -3.04818 -0.69888 -0.30930 1.71665 -1.45449 2.37639 0.37553 -0.16368 -2.38747 1.46960 -2.13616 1.92323 -0.50288 -1.71003 0.23748 0.09576 2.04327 1.53477 -2.19049 -0.16297 -0.03964 2.51828 -1.73738 0.38790 -1.33334 2.74416 1.65260 -0.43810 -1.63590 2.67269 0.57774 -1.39685 0.22408 2.22574 -1.76032 0.24135 -0.47207 1.26812 -2.69688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.001491 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.669061e-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 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 22 23 23 24 26 24 30 25 24 28 25 31 26 31 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4172 1.4164 1.4218 1.4563 1.8282 1.8007 0.9622 1.8265 0.9805 0.968 1.5052 1.0357 0.9759 0.9774 1.8769 0.9737 1.9066 0.9703 2.0408 0.9617 0.9749 1.6482 0.9992 0.9621 1.8545 0.978 1.7614 0.987 1.625 1.0029 1.4542 1.0554 0.9623 0.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 24 25 28 4 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 11 11 11 12 12 21 1 1 1 1 1 1 2 4 10 11 17 22 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 14 22 28 31 29 31 5 6 6 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 12 21 22 21 22 22 108.2871 109.1631 112.0213 108.468 107.1622 111.6074 106.4958 116.1472 157.8131 161.0472 163.2743 162.4756 111.5549 111.6697 118.4736 108.5094 104.8624 104.1082 104.2813 106.0607 115.7939 102.0281 94.4372 117.2777 107.0369 122.6953 111.8097 97.0778 123.9373 93.3142 107.1909 108.5144 123.3219 105.6349 105.9064 112.7403 107.4082 104.4279 111.9174 97.763 123.1488 96.7578 124.4873 103.6614 106.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 23 24 26 2 25 26 27 29 23 24 26 2 25 26 27 6 8 12 14 15 18 19 20 6 8 12 14 15 18 19 24 30 31 27 28 29 30 30 24 30 31 27 28 29 30 7 1 2 7 2 1 1 1 7 1 2 7 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8012 148.4552 176.4066 169.6126 167.1359 176.7955 178.9889 175.5653 171.5926 181.4625 168.1596 184.4456 176.3994 173.7953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 5 5 6 6 10 10 28 28 24 24 24 31 31 25 25 25 9 9 9 11 11 11 7 7 12 12 7 7 7 18 18 18 29 29 29 28 28 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 23 23 23 23 24 24 24 24 10 10 10 10 10 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 27 27 27 27 29 29 29 29 22 22 2 2 2 4 4 4 23 23 23 23 23 23 27 27 22 24 24 24 24 30 30 30 30 24 24 28 28 28 25 25 31 31 31 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 30 30 30 30 31 31 14 14 14 22 22 22 5 6 5 6 5 6 13 19 31 8 10 8 10 19 20 19 20 6 8 15 16 17 9 15 12 21 22 10 16 17 10 16 17 17 20 17 20 11 21 22 11 21 22 10 15 16 18 20 8 20 8 20 8 19 8 19 11 12 9.0417 126.9488 -108.9206 -152.1675 -34.3742 83.4585 -52.1656 82.9505 -170.7957 -35.6797 70.5897 -154.2943 164.0227 30.1527 -22.0927 -2.3577 105.118 130.8592 -121.6651 -29.5803 87.7774 -139.3851 -22.0274 -65.0239 48.8899 69.0795 -174.6551 -40.0502 -17.8628 98.2467 -83.2308 136.2733 21.6132 -9.3728 -136.7988 84.2051 -122.3979 110.176 -28.8201 -97.967 13.6025 5.4979 117.0673 87.9312 -125.4757 -9.3376 -2.2831 144.31 -99.5518 22.0324 -76.5686 157.0493 94.8985 -24.9126 -93.7324 153.1472 33.103 -80.0174 12.8157 127.4864 -100.8811 13.7896 -27.0525 72.6645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0349528226 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:1.2564,-.4245,1.0861;2.4411,.3403,1.1704;.6802,-.2219,-.1667;1.6053,-1.7934,1.2079;.6413,-.0658,2.9758;-.7176,1.4461,1.5999;.8937,-1.0739,-2.676;-.6518,2.4723,-.1468;-1.3261,-1.303,1.7166;-2.0668,1.5752,.8663;-1.5128,-2.3406,.6079;-.15,-2.0155,-2.103;2.7197,3.1067,-.4112;2.4582,1.6037,-.1841;-2.6899,-.5587,.352;-3.9837,.2112,-.0982;-2.1302,.5675,-1.6591;-.9498,.0367,-2.5492;.7268,2.4882,-1.0425;-.7263,1.828,-1.6954;-.007,-4.0816,-.5054;.5924,-2.7672,.0504;.2788,-.0367,2.0875;-1.2983,2.0971,1.1602;-2.0107,-1.7596,1.2056;-.0029,-1.3839,-2.8247;2.3063,2.3356,-.804;-3.026,.2562,-.1149;-1.4661,.8473,-2.3212;-.2701,2.6014,-1.0968;-.1327,-3.131,-.4855; 0.000000 1.412723 0.000000 1.393734 2.281387 0.000000 1.417926 2.291944 2.283659 0.000000 2.019424 2.581452 3.146650 2.653195 0.000000 2.767581 3.374087 2.803023 4.005454 2.454655 0.000000 3.834928 4.380614 2.658586 4.013602 5.746578 5.218240 0.000000 3.681412 3.980789 3.005583 5.012622 4.226679 2.026935 4.621844 0.000000 2.799690 4.146169 2.956502 3.015340 2.643263 2.817999 4.926916 4.263742 0.000000 3.884645 4.683847 3.441327 4.994862 3.804827 1.541170 5.322591 1.957791 3.091249 0.000000 3.401235 4.810152 3.146197 3.222128 3.927042 3.994385 4.263793 4.947204 1.529887 3.963245 0.000000 3.831349 4.793650 2.766862 3.753975 5.497412 5.100599 1.517970 4.921307 4.059522 5.038256 3.051547 0.000000 4.105146 3.198667 3.911289 5.279592 5.084877 4.314713 5.093235 3.440838 6.351405 5.185254 6.973166 6.110150 0.000000 2.677986 1.852345 2.548385 3.769061 4.009221 3.646004 3.978316 3.229285 5.136386 4.645368 5.652789 4.856292 1.542320 0.000000 4.016152 5.273042 3.426393 4.550324 4.268902 3.076697 4.719782 3.686368 2.067785 2.281748 2.150816 3.821052 6.578773 5.609466 0.000000 5.409761 6.550196 4.684557 6.079646 5.560337 3.882825 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4.228433 0.000000 3.410046 2.788343 2.888849 4.502604 4.781988 3.973038 3.804453 3.037166 5.526413 4.777056 6.152539 5.269182 0.961703 0.974936 5.925708 6.779600 4.939907 4.432414 1.625037 3.211742 6.917006 5.503169 4.241994 4.107856 6.135362 4.638938 0.000000 4.644310 5.761169 3.933019 5.371153 4.839308 3.104054 4.438919 3.282172 2.992653 1.876881 3.199610 4.316542 6.655143 5.793726 0.999151 0.962057 1.854510 3.224200 4.537276 3.290183 5.507007 4.945175 4.038744 2.806273 2.635515 4.370354 5.854003 0.000000 4.610386 5.411180 3.282916 5.373718 5.791447 4.025223 2.894002 2.851092 4.470645 3.319653 4.333423 3.294325 5.258499 4.695378 3.242672 3.487382 0.977958 0.987027 3.081120 1.454167 5.652138 4.964576 4.838016 3.682396 4.324451 2.731351 4.417228 2.805248 0.000000 4.006569 4.219414 3.002765 5.242156 4.970801 2.987880 3.761402 1.035668 4.777140 2.885761 5.362809 4.844874 3.238349 3.099239 4.250635 4.620365 2.862055 3.054893 1.002910 1.055444 6.853046 5.674380 4.181580 2.534213 5.114857 4.217834 2.623702 3.813732 2.499622 0.000000 3.507039 4.769946 3.302278 2.747742 4.591471 5.034029 2.915329 5.719989 3.044640 5.338485 1.906627 2.040757 6.982053 5.540596 3.880533 5.319822 4.588109 4.031144 5.826265 5.317187 0.962274 0.976632 3.985343 5.618950 2.845207 2.912044 6.071839 4.681513 4.770041 5.898347 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:.1611,-1.6952,-.4629;-.8792,-2.6575,-.4497;-.1711,-.669,.4551;1.37,-2.3087,-.0345;.3967,-1.7274,-2.4679;-.8766,.2976,-2.0035;.4286,-.1058,2.2177;-2.1812,1.0849,-.6462;1.7037,.2048,-1.6116;-.8003,1.8404,-1.8547;2.704,.616,-.5163;1.7987,.5132,2.3158;-3.7653,-1.8331,.8223;-2.2374,-1.9402,.5417;1.273,2.2398,-1.1298;.8401,3.7317,-1.4109;-.2214,2.7368,.6405;-.0987,1.882,1.9464;-2.7068,.1907,.6281;-1.8256,1.6308,.8726;3.9551,-.7362,1.2653;2.5728,-1.2261,.7552;.3106,-1.0706,-1.77;-1.4339,1.1027,-1.9527;2.2727,.9442,-1.3253;.8974,.6166,2.6598;-2.9244,-1.386,.9557;.5252,2.8976,-1.0495;-.7309,2.4207,1.4131;-2.569,1.1327,.3129;3.0718,-.4337,1.0323; 0.4849915 0.4792992 0.3805869 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= 405 405 405 405 405 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= 1.33D-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 3.69324503e-01 -7.14068020e-02 -3.87944510e-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 0.000546519 -0.000045604 0.005066034 0.004958209 0.005760305 0.000255525 -0.004685662 0.001894656 -0.010242073 -0.000031223 -0.007239794 -0.000436774 0.001237262 -0.000326474 0.001419680 0.002068049 -0.003289331 0.001819080 0.003643887 0.000710531 0.000724748 0.000838005 0.000196910 -0.001260609 0.004264115 0.002333836 0.002578482 -0.001850789 -0.001292851 -0.000184425 0.001563843 -0.002681112 -0.001810619 -0.000099794 -0.002814421 0.003224870 0.002826123 0.002628823 0.000945508 0.001080212 -0.004070391 0.003578568 -0.000563364 -0.001752477 0.000859616 -0.003454059 -0.000172375 0.000022880 -0.000766464 -0.000776430 0.000842289 -0.000225871 -0.000847653 -0.000446614 -0.001674081 -0.000087080 -0.000357538 0.001207350 0.001251872 0.001129389 0.000457925 -0.003372390 -0.000208995 0.004018321 0.001622791 0.002852835 -0.005584414 0.001079693 0.000546991 -0.000676396 0.001971580 0.000088293 -0.001790067 0.000306176 -0.000253256 -0.002532558 0.001117635 -0.002368974 -0.002142167 -0.000212090 -0.002566197 0.001695210 0.003707443 -0.001337664 -0.001301731 -0.000251445 -0.001742751 0.000819632 0.001219661 -0.000551236 -0.003846025 0.003430006 -0.002187061 0.010242073 0.002550849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99662859431 -1012.99662961292 -0.000001018601 -1012.99662958990 0.000000023017 -1012.99662963880 -0.000000048898 -1012.99662963908 -0.000000000285 -1012.99662963916 -0.000000000078 -1012.99662964 6 1.009878545121e+03 -4.646870498025e+03 1.501631709497e+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) PT24007.200S Wed Mar 13 17:45:50 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 0.824110 -0.380989 -0.388353 -0.386150 0.281806 0.341216 0.247109 0.452064 0.310016 0.316280 0.347171 0.375804 0.278720 0.318657 0.422525 0.308543 0.372439 0.453944 0.488821 0.485001 0.302328 0.297959 -0.763653 -0.586530 -0.609608 -0.598570 -0.613513 -0.788120 -0.720406 -0.722796 -0.665824 -0.00000 -24.65182 -24.64996 -24.64988 -19.18189 -19.15887 -19.15820 -19.14931 -19.14019 -19.13871 -19.13359 -19.12958 -19.12564 -6.86370 -1.20747 -1.16348 -1.16219 -1.08864 -1.04862 -1.04650 -1.04182 -1.03241 -1.02451 -1.02314 -1.01293 -1.01027 -0.59643 -0.59005 -0.57547 -0.57423 -0.57129 -0.56579 -0.55417 -0.54766 -0.54293 -0.53178 -0.52898 -0.51056 -0.50568 -0.45909 -0.44866 -0.44125 -0.43554 -0.43050 -0.42451 -0.41765 -0.41243 -0.41096 -0.40322 -0.39703 -0.39026 -0.38423 -0.37827 -0.36881 -0.35390 -0.35105 -0.34684 -0.33985 -0.33629 -0.33466 -0.32885 -0.31897 -0.01995 0.00052 0.01058 0.01365 0.04775 0.05356 0.07102 0.07173 0.07838 0.08956 0.10346 0.10700 0.11553 0.11959 0.12360 0.12840 0.13912 0.14578 0.14719 0.15827 0.16183 0.16478 0.16831 0.17516 0.18350 0.18525 0.19316 0.19751 0.20042 0.20191 0.21087 0.21623 0.21925 0.22833 0.22851 0.23411 0.23666 0.24037 0.24121 0.24733 0.25146 0.26165 0.26698 0.27389 0.27495 0.27787 0.28196 0.28621 0.29042 0.29668 0.30357 0.31724 0.31803 0.32311 0.32734 0.33224 0.34489 0.34811 0.36484 0.38025 0.38334 0.39270 0.40705 0.41685 0.44026 0.44727 0.45404 0.46135 0.46773 0.48407 0.48613 0.49102 0.50114 0.50623 0.51655 0.52397 0.53246 0.53786 0.54561 0.55647 0.56371 0.57323 0.58330 0.59179 0.60163 0.60940 0.61632 0.62379 0.62876 0.63819 0.64120 0.65333 0.66960 0.68800 0.69216 0.78434 0.92841 0.93915 0.94323 0.95898 0.96408 0.96876 0.97085 0.97988 0.98337 0.98802 0.99890 1.01721 1.03012 1.03345 1.03842 1.04535 1.05454 1.05984 1.06345 1.06777 1.08247 1.09115 1.09643 1.10004 1.11188 1.12405 1.13162 1.14943 1.19066 1.21420 1.22761 1.23592 1.25798 1.26821 1.28249 1.29017 1.29964 1.30751 1.31238 1.33077 1.33858 1.34770 1.35736 1.36613 1.38000 1.38530 1.39488 1.39804 1.40274 1.41957 1.42723 1.43810 1.44195 1.46094 1.47250 1.47447 1.48902 1.49511 1.51210 1.52035 1.53400 1.55030 1.56455 1.58202 1.59259 1.60588 1.62049 1.63369 1.63982 1.65192 1.66224 1.67650 1.69153 1.70403 1.71769 1.73253 1.74879 1.75777 1.78635 1.78975 1.80065 1.81426 1.82982 1.84010 1.88366 1.95385 1.98151 2.01481 2.02466 2.02813 2.04672 2.11635 2.12920 2.14993 2.17998 2.19145 2.20078 2.23386 2.24058 2.26419 2.27852 2.29308 2.30594 2.34462 2.35184 2.37885 2.39058 2.42016 2.42612 2.44437 2.48196 2.48637 2.51431 2.57992 2.62575 2.63399 2.65816 2.67906 2.68667 2.69510 2.71060 2.72831 2.75746 2.77462 2.81525 2.85005 2.85900 2.89692 3.04377 3.05773 3.06580 3.10181 3.11290 3.11568 3.12342 3.12829 3.13568 3.14049 3.14791 3.16387 3.17699 3.18784 3.19307 3.19985 3.22034 3.27669 3.27773 3.29475 3.30184 3.31201 3.34067 3.35012 3.35836 3.36856 3.50774 3.54778 3.65984 3.67404 3.68991 3.69857 3.70566 3.73376 3.75747 3.78191 3.80226 3.81346 3.82440 3.83574 3.84245 3.84860 3.86448 3.88024 3.88841 3.89577 3.89894 3.91015 3.92033 3.93114 3.93721 3.94276 3.95792 3.96941 4.09314 4.22233 4.23864 4.35857 4.64826 4.69102 4.95125 4.97411 4.99278 4.99565 5.00232 5.02363 5.03880 5.10094 5.17602 5.31334 5.35787 5.37420 5.38464 5.41876 5.42894 5.46146 5.49624 5.56078 5.62043 5.62993 5.64429 5.65371 5.66569 5.71205 5.72484 5.75010 5.77350 6.33862 6.36562 6.40688 6.42246 6.49079 6.53277 6.58947 6.65310 6.66615 14.56130 49.86219 49.88327 49.89429 49.89911 49.90670 49.92244 49.94080 49.94994 49.96655 66.83548 66.84270 66.86755 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 0.835599 -0.352749 -0.421396 -0.385212 0.291815 0.348581 0.261209 0.451021 0.322147 0.325671 0.356831 0.335197 0.291294 0.307427 0.407189 0.316380 0.364437 0.409103 0.495758 0.469615 0.304933 0.298627 -0.770406 -0.606257 -0.633499 -0.574833 -0.623547 -0.771437 -0.686785 -0.692199 -0.674516 -0.00000 4.48252211e-01 -5.03411938e-02 -6.80531266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1393 -0.1280 -1.7297 2.0752 -65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158 12.1787 -1.8616 -10.3171 6.8481 1.8814 -4.3158 11.0570 39.9643 -34.3548 9.6592 -49.4508 38.9938 10.5738 -24.8399 -28.0865 -0.1648 -1117.4806 -1352.6899 -1032.5078 68.6693 86.5992 101.1615 -113.5842 -26.1729 12.9837 -443.3142 -431.1940 -370.3562 -22.4645 -13.2822 -3.2299 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9966296 9.221E-9 2.353E-5 2.7789018,6.7686795,-9.5475812,6.0160204,-0.3491542,0.9392654 C01 [X(B1F3H18O9)] -0.3024024 -0.2903238 0.7006083 -0.000010344 0.000068517 0.000044171 -0.000036453 -0.000009095 -0.000029992 0.000024458 -0.000015698 0.000017953 -0.000016833 -0.000047870 -0.000016470 0.000028223 -0.000016428 -0.000000115 0.000037846 -0.000040734 -0.000005220 -0.000004983 -0.000008173 0.000011031 0.000002478 -0.000015676 0.000010149 -0.000004564 0.000009254 -0.000014119 0.000009797 -0.000015757 0.000002104 -0.000035943 0.000021832 -0.000047146 0.000023469 -0.000008356 0.000010541 -0.000004600 -0.000017806 -0.000012003 -0.000015776 0.000011694 0.000001097 -0.000005431 -0.000014301 0.000001123 0.000001086 -0.000004066 0.000003924 -0.000034800 0.000041163 -0.000017937 0.000022199 0.000020928 0.000002546 -0.000001032 0.000002219 0.000007040 -0.000034850 -0.000036176 -0.000043689 -0.000005165 0.000000566 0.000021199 0.000039588 0.000004152 -0.000003231 -0.000021706 0.000034873 -0.000031476 -0.000049182 0.000045433 0.000005103 0.000019211 -0.000023060 0.000049171 -0.000013389 0.000003598 -0.000014861 0.000023262 0.000028058 0.000014780 0.000035000 0.000001655 -0.000000994 0.000014313 -0.000017406 0.000030344 0.000026159 -0.000011838 0.000013362 -0.000012039 0.000008501 -0.000008385 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:1.3058,-.3893,1.0354;2.4557,.4099,1.2536;.7757,-.067,-.2379;1.6839,-1.7599,1.032;.5977,-.1848,2.915;-.7381,1.3345,1.5568;.7011,-.9111,-1.9887;-.6469,2.4428,-.1542;-1.2065,-1.2347,1.5669;-2.1023,1.5367,.8452;-1.4746,-2.3468,.5369;-.1884,-2.1182,-2.1361;2.904,3.0553,-.598;2.5012,1.6351,-.1025;-2.7689,-.5222,.298;-4.0967,.2499,-.0663;-2.2259,.6197,-1.7059;-1.0466,.048,-2.5623;.7294,2.4895,-1.0507;-.7231,1.8815,-1.7067;.0152,-4.1992,-.4207;.6526,-2.8651,.0536;.2619,-.1234,2.0154;-1.3008,2.0164,1.1327;-1.929,-1.6933,1.0978;.0729,-1.3112,-2.6071;2.322,2.3119,-.781;-3.1379,.3059,-.1219;-1.5452,.8754,-2.3599;-.2644,2.6143,-1.1013;-.1024,-3.2442,-.4363; Gaussian 16 GINC-CIBELES2-112 LAMSABHI Optimization 9-agua-BF3/ CONF41 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:1.3058,-.3893,1.0354;2.4557,.4099,1.2536;.7757,-.067,-.2379;1.6839,-1.7599,1.032;.5977,-.1848,2.915;-.7381,1.3345,1.5568;.7011,-.9111,-1.9887;-.6469,2.4428,-.1542;-1.2065,-1.2347,1.5669;-2.1023,1.5367,.8452;-1.4746,-2.3468,.5369;-.1884,-2.1182,-2.1361;2.904,3.0553,-.598;2.5013,1.6351,-.1025;-2.7689,-.5222,.298;-4.0967,.2499,-.0663;-2.2259,.6197,-1.7059;-1.0466,.048,-2.5623;.7294,2.4895,-1.0507;-.7231,1.8815,-1.7067;.0152,-4.1992,-.4207;.6526,-2.8651,.0536;.2619,-.1234,2.0154;-1.3008,2.0164,1.1327;-1.929,-1.6933,1.0978;.0729,-1.3112,-2.6071;2.322,2.3119,-.781;-3.1379,.3059,-.1219;-1.5452,.8754,-2.3599;-.2644,2.6143,-1.1013;-.1024,-3.2442,-.4363; Optimization 9-agua-BF3/ CONF41 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/CONF41/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 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 22 23 23 24 26 24 30 25 24 28 25 31 26 31 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4172 1.4164 1.4218 1.4563 1.8282 1.8007 0.9622 1.8265 0.9805 0.968 1.5052 1.0357 0.9759 0.9774 1.8769 0.9737 1.9066 0.9703 2.0408 0.9617 0.9749 1.6482 0.9992 0.9621 1.8545 0.978 1.7614 0.987 1.625 1.0029 1.4542 1.0554 0.9623 0.9766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 24 25 28 4 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 11 11 11 12 12 21 1 1 1 1 1 1 2 4 10 11 17 22 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 14 22 28 31 29 31 5 6 6 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 12 21 22 21 22 22 108.2871 109.1631 112.0213 108.468 107.1622 111.6074 106.4958 116.1472 157.8131 161.0472 163.2743 162.4756 111.5549 111.6697 118.4736 108.5094 104.8624 104.1082 104.2813 106.0607 115.7939 102.0281 94.4372 117.2777 107.0369 122.6953 111.8097 97.0778 123.9373 93.3142 107.1909 108.5144 123.3219 105.6349 105.9064 112.7403 107.4082 104.4279 111.9174 97.763 123.1488 96.7578 124.4873 103.6614 106.413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 23 24 26 2 25 26 27 29 23 24 26 2 25 26 27 29 6 8 12 14 15 18 19 20 6 8 12 14 15 18 19 20 24 30 31 27 28 29 30 30 24 30 31 27 28 29 30 30 7 1 2 7 2 1 1 1 7 1 2 7 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.7075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8012 148.4552 176.4066 169.6126 167.1359 176.7955 178.9889 175.5653 171.5926 181.4625 168.1596 184.4456 176.3994 173.7953 190.536 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 5 5 6 6 10 10 28 28 24 24 24 31 31 25 25 25 9 9 9 11 11 11 7 7 12 12 7 7 7 18 18 18 29 29 29 28 28 13 13 14 14 17 17 18 18 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 23 23 23 23 24 24 24 24 10 10 10 10 10 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 27 27 27 27 29 29 29 29 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 27 27 22 24 24 24 24 30 30 30 30 24 24 28 28 28 25 25 31 31 31 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 30 30 30 30 31 31 31 14 14 14 22 22 22 5 6 5 6 5 6 13 19 31 8 10 8 10 19 20 19 20 6 8 15 16 17 9 15 12 21 22 10 16 17 10 16 17 17 20 17 20 11 21 22 11 21 22 10 15 16 18 20 8 20 8 20 8 19 8 19 11 12 21 9.0417 126.9488 -108.9206 -152.1675 -34.3742 83.4585 -52.1656 82.9505 -170.7957 -35.6797 70.5897 -154.2943 164.0227 30.1527 -22.0927 -2.3577 105.118 130.8592 -121.6651 -29.5803 87.7774 -139.3851 -22.0274 -65.0239 48.8899 69.0795 -174.6551 -40.0502 -17.8628 98.2467 -83.2308 136.2733 21.6132 -9.3728 -136.7988 84.2051 -122.3979 110.176 -28.8201 -97.967 13.6025 5.4979 117.0673 87.9312 -125.4757 -9.3376 -2.2831 144.31 -99.5518 22.0324 -76.5686 157.0493 94.8985 -24.9126 -93.7324 153.1472 33.103 -80.0174 12.8157 127.4864 -100.8811 13.7896 -27.0525 72.6645 -154.5653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00039 0.00041 0.00090 0.00097 0.00132 0.00240 0.00280 0.00301 0.00362 0.00398 0.00471 0.00541 0.00571 0.00592 0.00623 0.00697 0.00768 0.00796 0.00821 0.00898 0.01020 0.01068 0.01097 0.01186 0.01263 0.01337 0.01385 0.01462 0.01516 0.01591 0.01679 0.01715 0.01891 0.01918 0.02044 0.02231 0.02246 0.02386 0.02547 0.02696 0.02795 0.02965 0.03025 0.03275 0.03655 0.04103 0.04272 0.04535 0.04978 0.05170 0.05439 0.05499 0.06036 0.06497 0.06879 0.07090 0.07269 0.08133 0.09024 0.09030 0.10172 0.11822 0.13699 0.15445 0.24052 0.25154 0.25818 0.29115 0.30397 0.37510 0.39850 0.40140 0.43688 0.44761 0.45234 0.46818 0.46897 0.48418 0.48709 0.49449 0.49951 0.51545 0.53810 0.53961 0.54004 0.54198 Angle between quadratic step and forces= 75.98 degrees. 1 2 3 0.00099449 0.00000366 0.00000000 0.00000704 0.00000135 0.00000135 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.67820 2.67654 2.68673 2.75208 3.45471 3.40274 1.81834 3.45154 1.85291 1.82928 2.84440 1.95713 1.84421 1.84699 3.54679 1.84010 3.60300 1.83358 3.85647 1.81736 1.84236 3.11461 1.88812 1.81802 3.50452 1.84807 3.32852 1.86521 3.07087 1.89523 2.74798 1.99450 1.81843 1.84557 1.88997 1.90526 1.95514 1.89312 1.87033 1.94792 1.85870 2.02715 2.75436 2.81080 2.84967 2.83574 1.94700 1.94900 2.06775 1.89385 1.83019 1.81703 1.82005 1.85111 2.02098 1.78073 1.64824 2.04688 1.86815 2.14144 1.95145 1.69433 2.16311 1.62864 1.87083 1.89393 2.15237 1.84368 1.84842 1.96769 1.87463 1.82261 1.95333 1.70629 2.14935 1.68874 2.17271 1.80923 1.85726 2.94450 3.10322 2.59103 3.07888 2.96030 2.91707 3.08566 3.12395 3.06419 2.99486 3.16712 2.93494 3.21918 3.07875 3.03330 3.32548 0.15781 2.21567 -1.90102 -2.65582 -0.59994 1.45663 -0.91046 1.44776 -2.98095 -0.62273 1.23202 -2.69294 2.86274 0.52626 -0.38559 -0.04115 1.83465 2.28392 -2.12346 -0.51627 1.53201 -2.43273 -0.38445 -1.13488 0.85329 1.20566 -3.04831 -0.69901 -0.31177 1.71473 -1.45265 2.37842 0.37722 -0.16359 -2.38759 1.46966 -2.13625 1.92293 -0.50300 -1.70985 0.23741 0.09596 2.04321 1.53469 -2.18996 -0.16297 -0.03985 2.51869 -1.73751 0.38454 -1.33637 2.74103 1.65629 -0.43481 -1.63594 2.67292 0.57776 -1.39657 0.22368 2.22506 -1.76071 0.24067 -0.47216 1.26824 -2.69767 -0.00003 -0.00003 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 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0.22506 2.22724 -1.75976 0.24241 -0.46874 1.27130 -2.69079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.006471 0.000994 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.379619e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1122.3991499122 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) -0.0355361447 0.000000 1.417241 0.000000 1.416363 2.296599 0.000000 1.421759 2.313619 2.302885 0.000000 2.019024 2.562439 3.160122 2.684529 0.000000 2.724217 3.338728 2.734355 3.964495 2.436732 0.000000 3.127799 3.916178 1.945142 3.288027 4.958345 4.436772 0.000000 3.639928 3.967386 2.886138 4.949976 4.227705 2.040607 4.053543 0.000000 2.703501 4.026703 2.923956 2.986048 2.484945 2.611586 4.047951 4.098691 0.000000 3.919374 4.712940 3.468123 5.023786 3.812903 1.551878 4.677835 1.984457 3.000705 0.000000 3.436636 4.853818 3.295582 3.250459 3.824120 3.890291 3.629482 4.909427 1.539291 3.945971 0.000000 3.908941 4.987243 2.956346 3.697395 5.465329 5.085343 1.506644 4.994061 3.940675 5.090130 2.975074 0.000000 4.133732 3.259991 3.795865 5.227974 5.306507 4.568323 4.745479 3.630564 6.323551 5.427014 7.045721 6.220453 0.000000 2.611912 1.828154 2.427578 3.671647 4.005138 3.652012 3.644384 3.250492 4.976935 4.701140 5.663111 5.045476 1.557171 0.000000 4.143056 5.392430 3.613627 4.679566 4.277503 3.025930 4.173849 3.674084 2.135157 2.232290 2.249745 3.889796 6.766368 5.708670 0.000000 5.550684 6.685935 4.885706 6.217855 5.578112 3.884728 5.297419 4.088764 3.636615 2.542516 3.739317 5.016637 7.560656 6.741908 1.578625 0.000000 4.583197 5.542528 3.411157 5.333386 5.474761 3.656453 3.315181 2.867913 3.897301 2.713730 3.793979 3.439786 5.785830 5.093893 2.369448 2.514949 0.000000 4.320714 5.192134 2.955842 4.862433 5.723583 4.326360 2.074446 3.419651 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4.341014 4.754683 3.393880 0.000000 3.548484 4.087350 3.245158 4.814502 3.409748 0.980520 4.724581 1.505190 3.281357 0.977383 4.407127 5.386811 4.664250 4.015816 3.049113 3.517907 3.296167 4.194387 3.018723 2.900790 6.540541 5.367525 2.792879 0.000000 3.488332 4.865520 3.426953 3.614162 3.458661 3.285818 4.129862 4.507615 0.975916 3.244523 0.973739 3.697029 6.984502 5.669751 1.648179 3.135317 3.646715 4.148113 5.401754 4.700921 3.516404 3.021357 2.847244 3.762717 0.000000 3.954421 4.852300 2.766766 4.004971 5.660218 4.999519 0.968015 4.541670 4.366308 4.975949 3.653979 0.970288 5.578330 4.566202 4.139733 5.126199 3.134390 1.761376 4.159163 3.411331 3.622764 3.135321 4.776389 5.190963 4.228433 0.000000 3.410046 2.788343 2.888849 4.502604 4.781988 3.973038 3.804453 3.037166 5.526413 4.777056 6.152539 5.269182 0.961703 0.974936 5.925708 6.779600 4.939907 4.432414 1.625037 3.211742 6.917006 5.503169 4.241994 4.107856 6.135362 4.638938 0.000000 4.644310 5.761169 3.933019 5.371153 4.839308 3.104054 4.438919 3.282172 2.992653 1.876881 3.199610 4.316542 6.655143 5.793726 0.999151 0.962057 1.854510 3.224200 4.537276 3.290183 5.507007 4.945175 4.038744 2.806273 2.635515 4.370354 5.854003 0.000000 4.610386 5.411180 3.282916 5.373718 5.791447 4.025223 2.894002 2.851092 4.470645 3.319653 4.333423 3.294325 5.258499 4.695378 3.242672 3.487382 0.977958 0.987027 3.081120 1.454167 5.652138 4.964576 4.838016 3.682396 4.324451 2.731351 4.417228 2.805248 0.000000 4.006569 4.219414 3.002765 5.242156 4.970801 2.987880 3.761402 1.035668 4.777140 2.885761 5.362809 4.844874 3.238349 3.099239 4.250635 4.620365 2.862055 3.054893 1.002910 1.055444 6.853046 5.674380 4.181580 2.534213 5.114857 4.217834 2.623702 3.813732 2.499622 0.000000 3.507039 4.769946 3.302278 2.747742 4.591471 5.034029 2.915329 5.719989 3.044640 5.338485 1.906627 2.040757 6.982053 5.540596 3.880533 5.319822 4.588109 4.031144 5.826265 5.317187 0.962274 0.976632 3.985343 5.618950 2.845207 2.912044 6.071839 4.681513 4.770041 5.898347 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:.1611,-1.6952,-.4629;-.8792,-2.6575,-.4497;-.1711,-.669,.4551;1.37,-2.3087,-.0345;.3967,-1.7274,-2.4679;-.8766,.2976,-2.0035;.4286,-.1058,2.2177;-2.1812,1.0849,-.6462;1.7037,.2048,-1.6116;-.8003,1.8404,-1.8547;2.704,.616,-.5163;1.7987,.5132,2.3158;-3.7653,-1.8331,.8223;-2.2374,-1.9402,.5417;1.273,2.2398,-1.1298;.8401,3.7317,-1.4109;-.2214,2.7368,.6405;-.0987,1.882,1.9464;-2.7068,.1907,.6281;-1.8256,1.6308,.8726;3.9551,-.7362,1.2653;2.5728,-1.2261,.7552;.3106,-1.0706,-1.77;-1.4339,1.1027,-1.9527;2.2727,.9442,-1.3253;.8974,.6166,2.6598;-2.9244,-1.386,.9557;.5252,2.8976,-1.0495;-.7309,2.4207,1.4131;-2.569,1.1327,.3129;3.0718,-.4337,1.0323; 0.4849915 0.4792992 0.3805869 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= 1.33D-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 -1012.99662963916 -1012.99662964 1 1.009878537603e+03 -4.646870468955e+03 1.501631687946e+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 83.80% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.41D+01 1.18D+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= 2.62D+00 1.72D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.05D-02 1.34D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.85D-05 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.84D-07 3.64D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.85D-10 7.75D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.65D-13 2.94D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.967 1.364 94.568 0.393 -0.320 88.572 112.560 1.847 112.809 0.770 1.195 106.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9726S Wed Mar 13 18:06:13 2024 -24.65182 -24.64996 -24.64988 -19.18189 -19.15887 -19.15820 -19.14931 -19.14019 -19.13871 -19.13359 -19.12958 -19.12564 -6.86370 -1.20747 -1.16348 -1.16219 -1.08864 -1.04862 -1.04650 -1.04182 -1.03241 -1.02451 -1.02314 -1.01293 -1.01027 -0.59643 -0.59005 -0.57547 -0.57423 -0.57129 -0.56579 -0.55417 -0.54766 -0.54293 -0.53178 -0.52898 -0.51056 -0.50568 -0.45909 -0.44866 -0.44125 -0.43554 -0.43050 -0.42451 -0.41765 -0.41243 -0.41096 -0.40322 -0.39703 -0.39026 -0.38423 -0.37827 -0.36881 -0.35390 -0.35105 -0.34684 -0.33985 -0.33629 -0.33466 -0.32885 -0.31897 -0.01995 0.00052 0.01058 0.01365 0.04775 0.05356 0.07102 0.07173 0.07838 0.08956 0.10346 0.10700 0.11553 0.11959 0.12360 0.12840 0.13912 0.14578 0.14719 0.15827 0.16183 0.16478 0.16831 0.17516 0.18350 0.18525 0.19316 0.19751 0.20042 0.20191 0.21087 0.21623 0.21925 0.22833 0.22851 0.23411 0.23666 0.24037 0.24121 0.24733 0.25146 0.26165 0.26698 0.27389 0.27495 0.27787 0.28196 0.28621 0.29042 0.29668 0.30357 0.31724 0.31803 0.32311 0.32734 0.33224 0.34489 0.34811 0.36484 0.38025 0.38334 0.39270 0.40705 0.41685 0.44026 0.44727 0.45404 0.46135 0.46773 0.48407 0.48613 0.49102 0.50114 0.50623 0.51655 0.52397 0.53246 0.53786 0.54561 0.55647 0.56371 0.57323 0.58330 0.59179 0.60163 0.60940 0.61632 0.62379 0.62876 0.63819 0.64120 0.65333 0.66960 0.68800 0.69216 0.78434 0.92841 0.93915 0.94323 0.95898 0.96408 0.96876 0.97085 0.97988 0.98337 0.98802 0.99890 1.01721 1.03012 1.03345 1.03842 1.04535 1.05454 1.05984 1.06345 1.06777 1.08247 1.09115 1.09643 1.10004 1.11188 1.12405 1.13162 1.14943 1.19066 1.21420 1.22761 1.23592 1.25798 1.26821 1.28249 1.29017 1.29964 1.30751 1.31238 1.33077 1.33858 1.34770 1.35736 1.36613 1.38000 1.38530 1.39488 1.39804 1.40274 1.41957 1.42723 1.43810 1.44195 1.46094 1.47250 1.47447 1.48902 1.49511 1.51210 1.52035 1.53400 1.55030 1.56455 1.58202 1.59259 1.60588 1.62049 1.63369 1.63982 1.65192 1.66224 1.67650 1.69153 1.70403 1.71769 1.73253 1.74879 1.75777 1.78635 1.78975 1.80065 1.81426 1.82982 1.84010 1.88366 1.95385 1.98151 2.01481 2.02466 2.02813 2.04672 2.11635 2.12920 2.14993 2.17998 2.19145 2.20078 2.23386 2.24058 2.26419 2.27852 2.29308 2.30594 2.34462 2.35184 2.37885 2.39058 2.42016 2.42612 2.44437 2.48196 2.48637 2.51431 2.57992 2.62575 2.63399 2.65816 2.67906 2.68667 2.69510 2.71060 2.72831 2.75746 2.77462 2.81525 2.85005 2.85900 2.89692 3.04377 3.05773 3.06580 3.10181 3.11290 3.11568 3.12342 3.12829 3.13568 3.14049 3.14791 3.16387 3.17699 3.18784 3.19307 3.19985 3.22034 3.27669 3.27773 3.29475 3.30184 3.31201 3.34067 3.35012 3.35836 3.36856 3.50774 3.54778 3.65984 3.67404 3.68991 3.69857 3.70566 3.73376 3.75747 3.78191 3.80226 3.81346 3.82440 3.83574 3.84245 3.84860 3.86448 3.88024 3.88841 3.89577 3.89894 3.91015 3.92033 3.93114 3.93721 3.94276 3.95792 3.96941 4.09314 4.22233 4.23864 4.35857 4.64826 4.69102 4.95125 4.97411 4.99278 4.99565 5.00232 5.02363 5.03880 5.10094 5.17602 5.31334 5.35787 5.37420 5.38464 5.41876 5.42894 5.46146 5.49624 5.56078 5.62043 5.62993 5.64429 5.65371 5.66569 5.71205 5.72484 5.75010 5.77350 6.33862 6.36562 6.40688 6.42246 6.49079 6.53278 6.58947 6.65310 6.66615 14.56130 49.86219 49.88327 49.89429 49.89911 49.90670 49.92244 49.94080 49.94994 49.96655 66.83548 66.84271 66.86755 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 0.835598 -0.352749 -0.421395 -0.385212 0.291815 0.348581 0.261209 0.451021 0.322147 0.325671 0.356831 0.335197 0.291294 0.307427 0.407189 0.316380 0.364437 0.409103 0.495758 0.469615 0.304932 0.298627 -0.770406 -0.606257 -0.633498 -0.574834 -0.623547 -0.771437 -0.686785 -0.692199 -0.674515 -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 0.835598 -0.352749 -0.421395 -0.385212 -0.478591 0.067996 0.045480 0.021572 -0.024826 -0.047867 0.086755 0.724195 -0.070956 -0.00000 4.48252208e-01 -5.03405982e-02 -6.80531771e-01 9.59673535e+01 1.36438494e+00 9.45680575e+01 3.93032213e-01 -3.20433272e-01 8.85716373e+01 -5.4364 -2.4713 -0.0005 0.0007 0.0008 0.7652 39.2476 55.9894 65.3627 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 39.2453 55.9879 65.3610 71.3317 76.0091 82.8579 84.8628 91.4103 111.9431 127.9146 143.2063 153.0341 163.3519 164.9621 176.8682 187.8493 191.1668 201.9991 231.4155 236.9838 251.1950 253.1002 289.0690 304.3692 327.0936 333.0519 338.0352 356.3619 365.3917 396.9668 411.8030 427.7115 434.9806 489.5972 492.9338 496.7277 515.2631 519.3611 574.6290 593.9070 617.3107 635.6797 651.7511 701.1828 712.2012 726.9784 743.7741 774.1675 779.6549 850.4307 871.1969 958.6621 986.0086 998.5578 1018.5539 1020.9298 1046.2728 1062.0676 1165.0251 1381.6804 1638.3717 1642.3636 1650.2256 1692.0951 1702.2084 1711.5137 1738.1415 1746.7954 1857.8923 2233.0774 2600.2730 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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/ CONF41 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 1122.3991499122 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) -0.0355361447 0.000000 1.417241 0.000000 1.416363 2.296599 0.000000 1.421759 2.313619 2.302885 0.000000 2.019024 2.562439 3.160122 2.684529 0.000000 2.724217 3.338728 2.734355 3.964495 2.436732 0.000000 3.127799 3.916178 1.945142 3.288027 4.958345 4.436772 0.000000 3.639928 3.967386 2.886138 4.949976 4.227705 2.040607 4.053543 0.000000 2.703501 4.026703 2.923956 2.986048 2.484945 2.611586 4.047951 4.098691 0.000000 3.919374 4.712940 3.468123 5.023786 3.812903 1.551878 4.677835 1.984457 3.000705 0.000000 3.436636 4.853818 3.295582 3.250459 3.824120 3.890291 3.629482 4.909427 1.539291 3.945971 0.000000 3.908941 4.987243 2.956346 3.697395 5.465329 5.085343 1.506644 4.994061 3.940675 5.090130 2.975074 0.000000 4.133732 3.259991 3.795865 5.227974 5.306507 4.568323 4.745479 3.630564 6.323551 5.427014 7.045721 6.220453 0.000000 2.611912 1.828154 2.427578 3.671647 4.005138 3.652012 3.644384 3.250492 4.976935 4.701140 5.663111 5.045476 1.557171 0.000000 4.143056 5.392430 3.613627 4.679566 4.277503 3.025930 4.173849 3.674084 2.135157 2.232290 2.249745 3.889796 6.766368 5.708670 0.000000 5.550684 6.685935 4.885706 6.217855 5.578112 3.884728 5.297419 4.088764 3.636615 2.542516 3.739317 5.016637 7.560656 6.741908 1.578625 0.000000 4.583197 5.542528 3.411157 5.333386 5.474761 3.656453 3.315181 2.867913 3.897301 2.713730 3.793979 3.439786 5.785830 5.093893 2.369448 2.514949 0.000000 4.320714 5.192134 2.955842 4.862433 5.723583 4.326360 2.074446 3.419651 4.326777 3.865478 3.939903 2.368634 5.339495 4.599666 3.387113 3.946370 1.565541 0.000000 3.601611 3.551661 2.683042 4.827637 4.784990 3.207248 3.527771 1.643149 4.946618 3.538461 5.546829 4.821996 2.292156 2.183681 4.809119 5.410758 3.558019 3.376477 0.000000 4.097873 4.586275 2.863692 5.153089 5.232127 3.309091 3.147474 1.652659 4.545433 2.921195 4.845271 4.058048 3.970314 3.609832 3.739248 4.090745 1.962272 2.049017 1.705877 0.000000 4.277908 5.477474 4.205503 3.293150 5.251793 5.924488 3.706812 6.680191 3.772393 6.243947 2.562748 2.704538 7.810506 6.349804 4.667714 6.068606 5.467669 4.873625 6.756144 6.258878 0.000000 2.742283 3.926443 2.815936 1.800655 3.921115 4.672371 2.826935 5.468643 2.899106 5.252906 2.242156 2.461698 6.367487 4.867612 4.154032 5.681076 4.850319 4.268091 5.467872 5.246147 1.552698 0.000000 1.456338 2.382703 2.311777 2.380602 0.962222 1.826479 4.104435 3.481165 1.895357 3.116926 3.185058 4.627823 4.890288 3.548585 3.506365 4.844678 4.537567 4.764149 4.055451 4.341014 4.754683 3.393880 0.000000 3.548484 4.087350 3.245158 4.814502 3.409748 0.980520 4.724581 1.505190 3.281357 0.977383 4.407127 5.386811 4.664250 4.015816 3.049113 3.517907 3.296167 4.194387 3.018723 2.900790 6.540541 5.367525 2.792879 0.000000 3.488332 4.865520 3.426953 3.614162 3.458661 3.285818 4.129862 4.507615 0.975916 3.244523 0.973739 3.697029 6.984502 5.669751 1.648179 3.135317 3.646715 4.148113 5.401754 4.700921 3.516404 3.021357 2.847244 3.762717 0.000000 3.954421 4.852300 2.766766 4.004971 5.660218 4.999519 0.968015 4.541670 4.366308 4.975949 3.653979 0.970288 5.578330 4.566202 4.139733 5.126199 3.134390 1.761376 4.159163 3.411331 3.622764 3.135321 4.776389 5.190963 4.228433 0.000000 3.410046 2.788343 2.888849 4.502604 4.781988 3.973038 3.804453 3.037166 5.526413 4.777056 6.152539 5.269182 0.961703 0.974936 5.925708 6.779600 4.939907 4.432414 1.625037 3.211742 6.917006 5.503169 4.241994 4.107856 6.135362 4.638938 0.000000 4.644310 5.761169 3.933019 5.371153 4.839308 3.104054 4.438919 3.282172 2.992653 1.876881 3.199610 4.316542 6.655143 5.793726 0.999151 0.962057 1.854510 3.224200 4.537276 3.290183 5.507007 4.945175 4.038744 2.806273 2.635515 4.370354 5.854003 0.000000 4.610386 5.411180 3.282916 5.373718 5.791447 4.025223 2.894002 2.851092 4.470645 3.319653 4.333423 3.294325 5.258499 4.695378 3.242672 3.487382 0.977958 0.987027 3.081120 1.454167 5.652138 4.964576 4.838016 3.682396 4.324451 2.731351 4.417228 2.805248 0.000000 4.006569 4.219414 3.002765 5.242156 4.970801 2.987880 3.761402 1.035668 4.777140 2.885761 5.362809 4.844874 3.238349 3.099239 4.250635 4.620365 2.862055 3.054893 1.002910 1.055444 6.853046 5.674380 4.181580 2.534213 5.114857 4.217834 2.623702 3.813732 2.499622 0.000000 3.507039 4.769946 3.302278 2.747742 4.591471 5.034029 2.915329 5.719989 3.044640 5.338485 1.906627 2.040757 6.982053 5.540596 3.880533 5.319822 4.588109 4.031144 5.826265 5.317187 0.962274 0.976632 3.985343 5.618950 2.845207 2.912044 6.071839 4.681513 4.770041 5.898347 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:.1611,-1.6952,-.4629;-.8792,-2.6575,-.4497;-.1711,-.669,.4551;1.37,-2.3087,-.0345;.3967,-1.7274,-2.4679;-.8766,.2976,-2.0035;.4286,-.1058,2.2177;-2.1812,1.0849,-.6462;1.7037,.2048,-1.6116;-.8003,1.8404,-1.8547;2.704,.616,-.5163;1.7987,.5132,2.3158;-3.7653,-1.8331,.8223;-2.2374,-1.9402,.5417;1.273,2.2398,-1.1298;.8401,3.7317,-1.4109;-.2214,2.7368,.6405;-.0987,1.882,1.9464;-2.7068,.1907,.6281;-1.8256,1.6308,.8726;3.9551,-.7362,1.2653;2.5728,-1.2261,.7552;.3106,-1.0706,-1.77;-1.4339,1.1027,-1.9527;2.2727,.9442,-1.3253;.8974,.6166,2.6598;-2.9244,-1.386,.9557;.5252,2.8976,-1.0495;-.7309,2.4207,1.4131;-2.569,1.1327,.3129;3.0718,-.4337,1.0323; 0.4849915 0.4792992 0.3805869 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= 1.33D-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 -1012.99662963915 -1012.99662964 1 1.009878548244e+03 -4.646870475391e+03 1.501631683740e+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. PT90.300S Wed Mar 13 18:06:25 2024 -24.65182 -24.64996 -24.64988 -19.18189 -19.15887 -19.15820 -19.14931 -19.14019 -19.13871 -19.13359 -19.12958 -19.12564 -6.86370 -1.20747 -1.16348 -1.16219 -1.08864 -1.04862 -1.04650 -1.04182 -1.03241 -1.02451 -1.02314 -1.01293 -1.01027 -0.59643 -0.59005 -0.57547 -0.57423 -0.57129 -0.56579 -0.55417 -0.54766 -0.54293 -0.53178 -0.52898 -0.51056 -0.50568 -0.45909 -0.44866 -0.44125 -0.43554 -0.43050 -0.42451 -0.41765 -0.41243 -0.41096 -0.40322 -0.39703 -0.39026 -0.38423 -0.37827 -0.36881 -0.35390 -0.35105 -0.34684 -0.33985 -0.33629 -0.33466 -0.32885 -0.31897 -0.01995 0.00052 0.01058 0.01365 0.04775 0.05356 0.07102 0.07173 0.07838 0.08956 0.10346 0.10700 0.11553 0.11959 0.12360 0.12840 0.13912 0.14578 0.14719 0.15827 0.16183 0.16478 0.16831 0.17516 0.18350 0.18525 0.19316 0.19751 0.20042 0.20191 0.21087 0.21623 0.21925 0.22833 0.22851 0.23411 0.23666 0.24037 0.24121 0.24733 0.25146 0.26165 0.26698 0.27389 0.27495 0.27787 0.28196 0.28621 0.29042 0.29668 0.30357 0.31724 0.31803 0.32311 0.32734 0.33224 0.34489 0.34811 0.36484 0.38025 0.38334 0.39270 0.40705 0.41685 0.44026 0.44727 0.45404 0.46135 0.46773 0.48407 0.48613 0.49102 0.50114 0.50623 0.51655 0.52397 0.53246 0.53786 0.54561 0.55647 0.56371 0.57323 0.58330 0.59179 0.60163 0.60940 0.61632 0.62379 0.62876 0.63819 0.64120 0.65333 0.66960 0.68800 0.69216 0.78434 0.92841 0.93915 0.94323 0.95898 0.96408 0.96876 0.97085 0.97988 0.98337 0.98802 0.99890 1.01721 1.03012 1.03345 1.03842 1.04535 1.05454 1.05984 1.06345 1.06777 1.08247 1.09115 1.09643 1.10004 1.11188 1.12405 1.13162 1.14943 1.19066 1.21420 1.22761 1.23592 1.25798 1.26821 1.28249 1.29017 1.29964 1.30751 1.31238 1.33077 1.33858 1.34770 1.35736 1.36613 1.38000 1.38530 1.39488 1.39804 1.40274 1.41957 1.42723 1.43810 1.44195 1.46094 1.47250 1.47447 1.48902 1.49511 1.51210 1.52035 1.53400 1.55030 1.56455 1.58202 1.59259 1.60588 1.62049 1.63369 1.63982 1.65192 1.66224 1.67650 1.69153 1.70403 1.71769 1.73253 1.74879 1.75777 1.78635 1.78975 1.80065 1.81426 1.82982 1.84010 1.88366 1.95385 1.98151 2.01481 2.02466 2.02813 2.04672 2.11635 2.12920 2.14993 2.17998 2.19145 2.20078 2.23386 2.24058 2.26419 2.27852 2.29308 2.30594 2.34462 2.35184 2.37885 2.39058 2.42016 2.42612 2.44437 2.48196 2.48637 2.51431 2.57992 2.62575 2.63399 2.65816 2.67906 2.68667 2.69510 2.71060 2.72831 2.75746 2.77462 2.81525 2.85005 2.85900 2.89692 3.04377 3.05773 3.06580 3.10181 3.11290 3.11568 3.12342 3.12829 3.13568 3.14049 3.14791 3.16387 3.17699 3.18784 3.19307 3.19985 3.22034 3.27669 3.27773 3.29475 3.30184 3.31201 3.34067 3.35012 3.35836 3.36856 3.50774 3.54778 3.65984 3.67404 3.68991 3.69857 3.70566 3.73376 3.75747 3.78191 3.80226 3.81346 3.82440 3.83574 3.84245 3.84860 3.86448 3.88024 3.88841 3.89577 3.89894 3.91015 3.92033 3.93114 3.93721 3.94276 3.95792 3.96941 4.09314 4.22233 4.23864 4.35857 4.64826 4.69102 4.95125 4.97411 4.99278 4.99565 5.00232 5.02363 5.03880 5.10094 5.17602 5.31334 5.35787 5.37420 5.38464 5.41876 5.42894 5.46146 5.49624 5.56078 5.62043 5.62993 5.64429 5.65371 5.66569 5.71205 5.72484 5.75010 5.77350 6.33862 6.36562 6.40688 6.42246 6.49079 6.53277 6.58947 6.65310 6.66615 14.56130 49.86219 49.88327 49.89429 49.89911 49.90670 49.92244 49.94080 49.94994 49.96655 66.83548 66.84270 66.86754 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 0.835599 -0.352749 -0.421396 -0.385212 0.291815 0.348581 0.261209 0.451021 0.322147 0.325671 0.356831 0.335197 0.291294 0.307427 0.407189 0.316380 0.364437 0.409103 0.495758 0.469615 0.304933 0.298627 -0.770406 -0.606257 -0.633499 -0.574833 -0.623547 -0.771436 -0.686785 -0.692199 -0.674516 -0.00000 1.1393 -0.1280 -1.7297 2.0752 -65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158 12.1787 -1.8616 -10.3171 6.8481 1.8814 -4.3158 11.0570 39.9643 -34.3548 9.6592 -49.4508 38.9938 10.5738 -24.8399 -28.0865 -0.1648 -1117.4804 -1352.6900 -1032.5078 68.6692 86.5992 101.1614 -113.5841 -26.1729 12.9837 -443.3142 -431.1940 -370.3562 -22.4645 -13.2822 -3.2299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-112 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9966296 RMSD=3.425e-09 Dipole=-0.3024023,-0.2903236,0.7006084 Quadrupole=2.7789001,6.7686802,-9.5475803,6.016019,-0.3491526,0.9392662 PG=C01 [X(B1F3H18O9)] 0 1.3058262255 -0.3893449396 1.0353742457 0 2.4556596651 0.4099207742 1.2536133554 0 0.7756619949 -0.0670331322 -0.2378597009 0 1.6839199668 -1.759903707 1.0319967632 0 0.5976965815 -0.1848057757 2.915048181 0 -0.7381303821 1.3345244414 1.5567898107 0 0.7010828711 -0.9111301858 -1.9887208492 0 -0.6468625339 2.4427914279 -0.1542011439 0 -1.2065016961 -1.2346987216 1.5668846045 0 -2.1023294674 1.5367375188 0.8451750211 0 -1.4745531303 -2.3467593662 0.5368911548 0 -0.1884327095 -2.1182038103 -2.1360702862 0 2.9040352784 3.0552910083 -0.5980113148 0 2.5012499888 1.6350715001 -0.1025108618 0 -2.7689101941 -0.5222301509 0.2979622145 0 -4.0967337316 0.2499264997 -0.0663385634 0 -2.2258842461 0.6196569082 -1.7059088451 0 -1.0466225432 0.0479582113 -2.5623081671 0 0.7294108774 2.4895158634 -1.0506528573 0 -0.7231233978 1.8814892503 -1.7067493468 0 0.0151996327 -4.1991682042 -0.4206562962 0 0.6526432004 -2.8651425568 0.0535939846 0 0.2619197923 -0.1234177437 2.0154056734 0 -1.3007885881 2.0164436174 1.1327354078 0 -1.9290297206 -1.6932911046 1.0977811526 0 0.0728642535 -1.3111554365 -2.6070854658 0 2.3220392161 2.3118703165 -0.7809843424 0 -3.1379180876 0.3059118934 -0.1219374239 0 -1.5452031105 0.875400016 -2.3598740869 0 -0.2644227354 2.6142609598 -1.1012733441 0 -0.1024292701 -3.2442383716 -0.4362646735 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:1.3058,-.3893,1.0354;2.4557,.4099,1.2536;.7757,-.067,-.2379;1.6839,-1.7599,1.032;.5977,-.1848,2.915;-.7381,1.3345,1.5568;.7011,-.9111,-1.9887;-.6469,2.4428,-.1542;-1.2065,-1.2347,1.5669;-2.1023,1.5367,.8452;-1.4746,-2.3468,.5369;-.1884,-2.1182,-2.1361;2.904,3.0553,-.598;2.5013,1.6351,-.1025;-2.7689,-.5222,.298;-4.0967,.2499,-.0663;-2.2259,.6197,-1.7059;-1.0466,.048,-2.5623;.7294,2.4895,-1.0507;-.7231,1.8815,-1.7067;.0152,-4.1992,-.4207;.6526,-2.8651,.0536;.2619,-.1234,2.0154;-1.3008,2.0164,1.1327;-1.929,-1.6933,1.0978;.0729,-1.3112,-2.6071;2.322,2.3119,-.781;-3.1379,.3059,-.1219;-1.5452,.8754,-2.3599;-.2644,2.6143,-1.1013;-.1024,-3.2442,-.4363; 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/ CONF41 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 1122.3991499122 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) -0.0355361447 0.000000 1.417241 0.000000 1.416363 2.296599 0.000000 1.421759 2.313619 2.302885 0.000000 2.019024 2.562439 3.160122 2.684529 0.000000 2.724217 3.338728 2.734355 3.964495 2.436732 0.000000 3.127799 3.916178 1.945142 3.288027 4.958345 4.436772 0.000000 3.639928 3.967386 2.886138 4.949976 4.227705 2.040607 4.053543 0.000000 2.703501 4.026703 2.923956 2.986048 2.484945 2.611586 4.047951 4.098691 0.000000 3.919374 4.712940 3.468123 5.023786 3.812903 1.551878 4.677835 1.984457 3.000705 0.000000 3.436636 4.853818 3.295582 3.250459 3.824120 3.890291 3.629482 4.909427 1.539291 3.945971 0.000000 3.908941 4.987243 2.956346 3.697395 5.465329 5.085343 1.506644 4.994061 3.940675 5.090130 2.975074 0.000000 4.133732 3.259991 3.795865 5.227974 5.306507 4.568323 4.745479 3.630564 6.323551 5.427014 7.045721 6.220453 0.000000 2.611912 1.828154 2.427578 3.671647 4.005138 3.652012 3.644384 3.250492 4.976935 4.701140 5.663111 5.045476 1.557171 0.000000 4.143056 5.392430 3.613627 4.679566 4.277503 3.025930 4.173849 3.674084 2.135157 2.232290 2.249745 3.889796 6.766368 5.708670 0.000000 5.550684 6.685935 4.885706 6.217855 5.578112 3.884728 5.297419 4.088764 3.636615 2.542516 3.739317 5.016637 7.560656 6.741908 1.578625 0.000000 4.583197 5.542528 3.411157 5.333386 5.474761 3.656453 3.315181 2.867913 3.897301 2.713730 3.793979 3.439786 5.785830 5.093893 2.369448 2.514949 0.000000 4.320714 5.192134 2.955842 4.862433 5.723583 4.326360 2.074446 3.419651 4.326777 3.865478 3.939903 2.368634 5.339495 4.599666 3.387113 3.946370 1.565541 0.000000 3.601611 3.551661 2.683042 4.827637 4.784990 3.207248 3.527771 1.643149 4.946618 3.538461 5.546829 4.821996 2.292156 2.183681 4.809119 5.410758 3.558019 3.376477 0.000000 4.097873 4.586275 2.863692 5.153089 5.232127 3.309091 3.147474 1.652659 4.545433 2.921195 4.845271 4.058048 3.970314 3.609832 3.739248 4.090745 1.962272 2.049017 1.705877 0.000000 4.277908 5.477474 4.205503 3.293150 5.251793 5.924488 3.706812 6.680191 3.772393 6.243947 2.562748 2.704538 7.810506 6.349804 4.667714 6.068606 5.467669 4.873625 6.756144 6.258878 0.000000 2.742283 3.926443 2.815936 1.800655 3.921115 4.672371 2.826935 5.468643 2.899106 5.252906 2.242156 2.461698 6.367487 4.867612 4.154032 5.681076 4.850319 4.268091 5.467872 5.246147 1.552698 0.000000 1.456338 2.382703 2.311777 2.380602 0.962222 1.826479 4.104435 3.481165 1.895357 3.116926 3.185058 4.627823 4.890288 3.548585 3.506365 4.844678 4.537567 4.764149 4.055451 4.341014 4.754683 3.393880 0.000000 3.548484 4.087350 3.245158 4.814502 3.409748 0.980520 4.724581 1.505190 3.281357 0.977383 4.407127 5.386811 4.664250 4.015816 3.049113 3.517907 3.296167 4.194387 3.018723 2.900790 6.540541 5.367525 2.792879 0.000000 3.488332 4.865520 3.426953 3.614162 3.458661 3.285818 4.129862 4.507615 0.975916 3.244523 0.973739 3.697029 6.984502 5.669751 1.648179 3.135317 3.646715 4.148113 5.401754 4.700921 3.516404 3.021357 2.847244 3.762717 0.000000 3.954421 4.852300 2.766766 4.004971 5.660218 4.999519 0.968015 4.541670 4.366308 4.975949 3.653979 0.970288 5.578330 4.566202 4.139733 5.126199 3.134390 1.761376 4.159163 3.411331 3.622764 3.135321 4.776389 5.190963 4.228433 0.000000 3.410046 2.788343 2.888849 4.502604 4.781988 3.973038 3.804453 3.037166 5.526413 4.777056 6.152539 5.269182 0.961703 0.974936 5.925708 6.779600 4.939907 4.432414 1.625037 3.211742 6.917006 5.503169 4.241994 4.107856 6.135362 4.638938 0.000000 4.644310 5.761169 3.933019 5.371153 4.839308 3.104054 4.438919 3.282172 2.992653 1.876881 3.199610 4.316542 6.655143 5.793726 0.999151 0.962057 1.854510 3.224200 4.537276 3.290183 5.507007 4.945175 4.038744 2.806273 2.635515 4.370354 5.854003 0.000000 4.610386 5.411180 3.282916 5.373718 5.791447 4.025223 2.894002 2.851092 4.470645 3.319653 4.333423 3.294325 5.258499 4.695378 3.242672 3.487382 0.977958 0.987027 3.081120 1.454167 5.652138 4.964576 4.838016 3.682396 4.324451 2.731351 4.417228 2.805248 0.000000 4.006569 4.219414 3.002765 5.242156 4.970801 2.987880 3.761402 1.035668 4.777140 2.885761 5.362809 4.844874 3.238349 3.099239 4.250635 4.620365 2.862055 3.054893 1.002910 1.055444 6.853046 5.674380 4.181580 2.534213 5.114857 4.217834 2.623702 3.813732 2.499622 0.000000 3.507039 4.769946 3.302278 2.747742 4.591471 5.034029 2.915329 5.719989 3.044640 5.338485 1.906627 2.040757 6.982053 5.540596 3.880533 5.319822 4.588109 4.031144 5.826265 5.317187 0.962274 0.976632 3.985343 5.618950 2.845207 2.912044 6.071839 4.681513 4.770041 5.898347 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:.1611,-1.6952,-.4629;-.8792,-2.6575,-.4497;-.1711,-.669,.4551;1.37,-2.3087,-.0345;.3967,-1.7274,-2.4679;-.8766,.2976,-2.0035;.4286,-.1058,2.2177;-2.1812,1.0849,-.6462;1.7037,.2048,-1.6116;-.8003,1.8404,-1.8547;2.704,.616,-.5163;1.7987,.5132,2.3158;-3.7653,-1.8331,.8223;-2.2374,-1.9402,.5417;1.273,2.2398,-1.1298;.8401,3.7317,-1.4109;-.2214,2.7368,.6405;-.0987,1.882,1.9464;-2.7068,.1907,.6281;-1.8256,1.6308,.8726;3.9551,-.7362,1.2653;2.5728,-1.2261,.7552;.3106,-1.0706,-1.77;-1.4339,1.1027,-1.9527;2.2727,.9442,-1.3253;.8974,.6166,2.6598;-2.9244,-1.386,.9557;.5252,2.8976,-1.0495;-.7309,2.4207,1.4131;-2.569,1.1327,.3129;3.0718,-.4337,1.0323; 0.4849915 0.4792992 0.3805869 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= 1.33D-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 -1012.99662963915 -1012.99662964 1 1.009878548244e+03 -4.646870475391e+03 1.501631683740e+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. PT4963.600S Wed Mar 13 18:18:14 2024 -24.65182 -24.64996 -24.64988 -19.18189 -19.15887 -19.15820 -19.14931 -19.14019 -19.13871 -19.13359 -19.12958 -19.12564 -6.86370 -1.20747 -1.16348 -1.16219 -1.08864 -1.04862 -1.04650 -1.04182 -1.03241 -1.02451 -1.02314 -1.01293 -1.01027 -0.59643 -0.59005 -0.57547 -0.57423 -0.57129 -0.56579 -0.55417 -0.54766 -0.54293 -0.53178 -0.52898 -0.51056 -0.50568 -0.45909 -0.44866 -0.44125 -0.43554 -0.43050 -0.42451 -0.41765 -0.41243 -0.41096 -0.40322 -0.39703 -0.39026 -0.38423 -0.37827 -0.36881 -0.35390 -0.35105 -0.34684 -0.33985 -0.33629 -0.33466 -0.32885 -0.31897 -0.01995 0.00052 0.01058 0.01365 0.04775 0.05356 0.07102 0.07173 0.07838 0.08956 0.10346 0.10700 0.11553 0.11959 0.12360 0.12840 0.13912 0.14578 0.14719 0.15827 0.16183 0.16478 0.16831 0.17516 0.18350 0.18525 0.19316 0.19751 0.20042 0.20191 0.21087 0.21623 0.21925 0.22833 0.22851 0.23411 0.23666 0.24037 0.24121 0.24733 0.25146 0.26165 0.26698 0.27389 0.27495 0.27787 0.28196 0.28621 0.29042 0.29668 0.30357 0.31724 0.31803 0.32311 0.32734 0.33224 0.34489 0.34811 0.36484 0.38025 0.38334 0.39270 0.40705 0.41685 0.44026 0.44727 0.45404 0.46135 0.46773 0.48407 0.48613 0.49102 0.50114 0.50623 0.51655 0.52397 0.53246 0.53786 0.54561 0.55647 0.56371 0.57323 0.58330 0.59179 0.60163 0.60940 0.61632 0.62379 0.62876 0.63819 0.64120 0.65333 0.66960 0.68800 0.69216 0.78434 0.92841 0.93915 0.94323 0.95898 0.96408 0.96876 0.97085 0.97988 0.98337 0.98802 0.99890 1.01721 1.03012 1.03345 1.03842 1.04535 1.05454 1.05984 1.06345 1.06777 1.08247 1.09115 1.09643 1.10004 1.11188 1.12405 1.13162 1.14943 1.19066 1.21420 1.22761 1.23592 1.25798 1.26821 1.28249 1.29017 1.29964 1.30751 1.31238 1.33077 1.33858 1.34770 1.35736 1.36613 1.38000 1.38530 1.39488 1.39804 1.40274 1.41957 1.42723 1.43810 1.44195 1.46094 1.47250 1.47447 1.48902 1.49511 1.51210 1.52035 1.53400 1.55030 1.56455 1.58202 1.59259 1.60588 1.62049 1.63369 1.63982 1.65192 1.66224 1.67650 1.69153 1.70403 1.71769 1.73253 1.74879 1.75777 1.78635 1.78975 1.80065 1.81426 1.82982 1.84010 1.88366 1.95385 1.98151 2.01481 2.02466 2.02813 2.04672 2.11635 2.12920 2.14993 2.17998 2.19145 2.20078 2.23386 2.24058 2.26419 2.27852 2.29308 2.30594 2.34462 2.35184 2.37885 2.39058 2.42016 2.42612 2.44437 2.48196 2.48637 2.51431 2.57992 2.62575 2.63399 2.65816 2.67906 2.68667 2.69510 2.71060 2.72831 2.75746 2.77462 2.81525 2.85005 2.85900 2.89692 3.04377 3.05773 3.06580 3.10181 3.11290 3.11568 3.12342 3.12829 3.13568 3.14049 3.14791 3.16387 3.17699 3.18784 3.19307 3.19985 3.22034 3.27669 3.27773 3.29475 3.30184 3.31201 3.34067 3.35012 3.35836 3.36856 3.50774 3.54778 3.65984 3.67404 3.68991 3.69857 3.70566 3.73376 3.75747 3.78191 3.80226 3.81346 3.82440 3.83574 3.84245 3.84860 3.86448 3.88024 3.88841 3.89577 3.89894 3.91015 3.92033 3.93114 3.93721 3.94276 3.95792 3.96941 4.09314 4.22233 4.23864 4.35857 4.64826 4.69102 4.95125 4.97411 4.99278 4.99565 5.00232 5.02363 5.03880 5.10094 5.17602 5.31334 5.35787 5.37420 5.38464 5.41876 5.42894 5.46146 5.49624 5.56078 5.62043 5.62993 5.64429 5.65371 5.66569 5.71205 5.72484 5.75010 5.77350 6.33862 6.36562 6.40688 6.42246 6.49079 6.53277 6.58947 6.65310 6.66615 14.56130 49.86219 49.88327 49.89429 49.89911 49.90670 49.92244 49.94080 49.94994 49.96655 66.83548 66.84270 66.86754 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 0.835599 -0.352749 -0.421396 -0.385212 0.291815 0.348581 0.261209 0.451021 0.322147 0.325671 0.356831 0.335197 0.291294 0.307427 0.407189 0.316380 0.364437 0.409103 0.495758 0.469615 0.304933 0.298627 -0.770406 -0.606257 -0.633499 -0.574833 -0.623547 -0.771436 -0.686785 -0.692199 -0.674516 -0.00000 1.1393 -0.1280 -1.7297 2.0752 -65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158 12.1787 -1.8616 -10.3171 6.8481 1.8814 -4.3158 11.0570 39.9643 -34.3548 9.6592 -49.4508 38.9938 10.5738 -24.8399 -28.0865 -0.1648 -1117.4804 -1352.6900 -1032.5078 68.6692 86.5992 101.1614 -113.5841 -26.1729 12.9837 -443.3142 -431.1940 -370.3562 -22.4645 -13.2822 -3.2299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-112 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9966296 RMSD=3.425e-09 Dipole=-0.3024023,-0.2903236,0.7006084 Quadrupole=2.7789001,6.7686802,-9.5475803,6.016019,-0.3491526,0.9392662 PG=C01 [X(B1F3H18O9)] 0 1.3058262255 -0.3893449396 1.0353742457 0 2.4556596651 0.4099207742 1.2536133554 0 0.7756619949 -0.0670331322 -0.2378597009 0 1.6839199668 -1.759903707 1.0319967632 0 0.5976965815 -0.1848057757 2.915048181 0 -0.7381303821 1.3345244414 1.5567898107 0 0.7010828711 -0.9111301858 -1.9887208492 0 -0.6468625339 2.4427914279 -0.1542011439 0 -1.2065016961 -1.2346987216 1.5668846045 0 -2.1023294674 1.5367375188 0.8451750211 0 -1.4745531303 -2.3467593662 0.5368911548 0 -0.1884327095 -2.1182038103 -2.1360702862 0 2.9040352784 3.0552910083 -0.5980113148 0 2.5012499888 1.6350715001 -0.1025108618 0 -2.7689101941 -0.5222301509 0.2979622145 0 -4.0967337316 0.2499264997 -0.0663385634 0 -2.2258842461 0.6196569082 -1.7059088451 0 -1.0466225432 0.0479582113 -2.5623081671 0 0.7294108774 2.4895158634 -1.0506528573 0 -0.7231233978 1.8814892503 -1.7067493468 0 0.0151996327 -4.1991682042 -0.4206562962 0 0.6526432004 -2.8651425568 0.0535939846 0 0.2619197923 -0.1234177437 2.0154056734 0 -1.3007885881 2.0164436174 1.1327354078 0 -1.9290297206 -1.6932911046 1.0977811526 0 0.0728642535 -1.3111554365 -2.6070854658 0 2.3220392161 2.3118703165 -0.7809843424 0 -3.1379180876 0.3059118934 -0.1219374239 0 -1.5452031105 0.875400016 -2.3598740869 0 -0.2644227354 2.6142609598 -1.1012733441 0 -0.1024292701 -3.2442383716 -0.4362646735 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.3058,-.3893,1.0354;2.4557,.4099,1.2536;.7757,-.067,-.2379;1.6839,-1.7599,1.032;.5977,-.1848,2.915;-.7381,1.3345,1.5568;.7011,-.9111,-1.9887;-.6469,2.4428,-.1542;-1.2065,-1.2347,1.5669;-2.1023,1.5367,.8452;-1.4746,-2.3468,.5369;-.1884,-2.1182,-2.1361;2.904,3.0553,-.598;2.5013,1.6351,-.1025;-2.7689,-.5222,.298;-4.0967,.2499,-.0663;-2.2259,.6197,-1.7059;-1.0466,.048,-2.5623;.7294,2.4895,-1.0507;-.7231,1.8815,-1.7067;.0152,-4.1992,-.4207;.6526,-2.8651,.0536;.2619,-.1234,2.0154;-1.3008,2.0164,1.1327;-1.929,-1.6933,1.0978;.0729,-1.3112,-2.6071;2.322,2.3119,-.781;-3.1379,.3059,-.1219;-1.5452,.8754,-2.3599;-.2644,2.6143,-1.1013;-.1024,-3.2442,-.4363; 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/ CONF41 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 1122.3991499122 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) -0.0355361447 0.000000 1.417241 0.000000 1.416363 2.296599 0.000000 1.421759 2.313619 2.302885 0.000000 2.019024 2.562439 3.160122 2.684529 0.000000 2.724217 3.338728 2.734355 3.964495 2.436732 0.000000 3.127799 3.916178 1.945142 3.288027 4.958345 4.436772 0.000000 3.639928 3.967386 2.886138 4.949976 4.227705 2.040607 4.053543 0.000000 2.703501 4.026703 2.923956 2.986048 2.484945 2.611586 4.047951 4.098691 0.000000 3.919374 4.712940 3.468123 5.023786 3.812903 1.551878 4.677835 1.984457 3.000705 0.000000 3.436636 4.853818 3.295582 3.250459 3.824120 3.890291 3.629482 4.909427 1.539291 3.945971 0.000000 3.908941 4.987243 2.956346 3.697395 5.465329 5.085343 1.506644 4.994061 3.940675 5.090130 2.975074 0.000000 4.133732 3.259991 3.795865 5.227974 5.306507 4.568323 4.745479 3.630564 6.323551 5.427014 7.045721 6.220453 0.000000 2.611912 1.828154 2.427578 3.671647 4.005138 3.652012 3.644384 3.250492 4.976935 4.701140 5.663111 5.045476 1.557171 0.000000 4.143056 5.392430 3.613627 4.679566 4.277503 3.025930 4.173849 3.674084 2.135157 2.232290 2.249745 3.889796 6.766368 5.708670 0.000000 5.550684 6.685935 4.885706 6.217855 5.578112 3.884728 5.297419 4.088764 3.636615 2.542516 3.739317 5.016637 7.560656 6.741908 1.578625 0.000000 4.583197 5.542528 3.411157 5.333386 5.474761 3.656453 3.315181 2.867913 3.897301 2.713730 3.793979 3.439786 5.785830 5.093893 2.369448 2.514949 0.000000 4.320714 5.192134 2.955842 4.862433 5.723583 4.326360 2.074446 3.419651 4.326777 3.865478 3.939903 2.368634 5.339495 4.599666 3.387113 3.946370 1.565541 0.000000 3.601611 3.551661 2.683042 4.827637 4.784990 3.207248 3.527771 1.643149 4.946618 3.538461 5.546829 4.821996 2.292156 2.183681 4.809119 5.410758 3.558019 3.376477 0.000000 4.097873 4.586275 2.863692 5.153089 5.232127 3.309091 3.147474 1.652659 4.545433 2.921195 4.845271 4.058048 3.970314 3.609832 3.739248 4.090745 1.962272 2.049017 1.705877 0.000000 4.277908 5.477474 4.205503 3.293150 5.251793 5.924488 3.706812 6.680191 3.772393 6.243947 2.562748 2.704538 7.810506 6.349804 4.667714 6.068606 5.467669 4.873625 6.756144 6.258878 0.000000 2.742283 3.926443 2.815936 1.800655 3.921115 4.672371 2.826935 5.468643 2.899106 5.252906 2.242156 2.461698 6.367487 4.867612 4.154032 5.681076 4.850319 4.268091 5.467872 5.246147 1.552698 0.000000 1.456338 2.382703 2.311777 2.380602 0.962222 1.826479 4.104435 3.481165 1.895357 3.116926 3.185058 4.627823 4.890288 3.548585 3.506365 4.844678 4.537567 4.764149 4.055451 4.341014 4.754683 3.393880 0.000000 3.548484 4.087350 3.245158 4.814502 3.409748 0.980520 4.724581 1.505190 3.281357 0.977383 4.407127 5.386811 4.664250 4.015816 3.049113 3.517907 3.296167 4.194387 3.018723 2.900790 6.540541 5.367525 2.792879 0.000000 3.488332 4.865520 3.426953 3.614162 3.458661 3.285818 4.129862 4.507615 0.975916 3.244523 0.973739 3.697029 6.984502 5.669751 1.648179 3.135317 3.646715 4.148113 5.401754 4.700921 3.516404 3.021357 2.847244 3.762717 0.000000 3.954421 4.852300 2.766766 4.004971 5.660218 4.999519 0.968015 4.541670 4.366308 4.975949 3.653979 0.970288 5.578330 4.566202 4.139733 5.126199 3.134390 1.761376 4.159163 3.411331 3.622764 3.135321 4.776389 5.190963 4.228433 0.000000 3.410046 2.788343 2.888849 4.502604 4.781988 3.973038 3.804453 3.037166 5.526413 4.777056 6.152539 5.269182 0.961703 0.974936 5.925708 6.779600 4.939907 4.432414 1.625037 3.211742 6.917006 5.503169 4.241994 4.107856 6.135362 4.638938 0.000000 4.644310 5.761169 3.933019 5.371153 4.839308 3.104054 4.438919 3.282172 2.992653 1.876881 3.199610 4.316542 6.655143 5.793726 0.999151 0.962057 1.854510 3.224200 4.537276 3.290183 5.507007 4.945175 4.038744 2.806273 2.635515 4.370354 5.854003 0.000000 4.610386 5.411180 3.282916 5.373718 5.791447 4.025223 2.894002 2.851092 4.470645 3.319653 4.333423 3.294325 5.258499 4.695378 3.242672 3.487382 0.977958 0.987027 3.081120 1.454167 5.652138 4.964576 4.838016 3.682396 4.324451 2.731351 4.417228 2.805248 0.000000 4.006569 4.219414 3.002765 5.242156 4.970801 2.987880 3.761402 1.035668 4.777140 2.885761 5.362809 4.844874 3.238349 3.099239 4.250635 4.620365 2.862055 3.054893 1.002910 1.055444 6.853046 5.674380 4.181580 2.534213 5.114857 4.217834 2.623702 3.813732 2.499622 0.000000 3.507039 4.769946 3.302278 2.747742 4.591471 5.034029 2.915329 5.719989 3.044640 5.338485 1.906627 2.040757 6.982053 5.540596 3.880533 5.319822 4.588109 4.031144 5.826265 5.317187 0.962274 0.976632 3.985343 5.618950 2.845207 2.912044 6.071839 4.681513 4.770041 5.898347 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:.1611,-1.6952,-.4629;-.8792,-2.6575,-.4497;-.1711,-.669,.4551;1.37,-2.3087,-.0345;.3967,-1.7274,-2.4679;-.8766,.2976,-2.0035;.4286,-.1058,2.2177;-2.1812,1.0849,-.6462;1.7037,.2048,-1.6116;-.8003,1.8404,-1.8547;2.704,.616,-.5163;1.7987,.5132,2.3158;-3.7653,-1.8331,.8223;-2.2374,-1.9402,.5417;1.273,2.2398,-1.1298;.8401,3.7317,-1.4109;-.2214,2.7368,.6405;-.0987,1.882,1.9464;-2.7068,.1907,.6281;-1.8256,1.6308,.8726;3.9551,-.7362,1.2653;2.5728,-1.2261,.7552;.3106,-1.0706,-1.77;-1.4339,1.1027,-1.9527;2.2727,.9442,-1.3253;.8974,.6166,2.6598;-2.9244,-1.386,.9557;.5252,2.8976,-1.0495;-.7309,2.4207,1.4131;-2.569,1.1327,.3129;3.0718,-.4337,1.0323; 0.4849915 0.4792992 0.3805869 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= 3.90D-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 -1013.00385153405 -1013.04605902350 -0.042207489449 -1013.04626715526 -0.000208131762 -1013.04656851583 -0.000301360568 -1013.04658585054 -0.000017334711 -1013.04658738417 -0.000001533637 -1013.04658750272 -0.000000118544 -1013.04658752136 -0.000000018647 -1013.04658752147 -0.000000000104 -1013.04658752155 -0.000000000077 -1013.04658752 10 1.009731979457e+03 -4.647145163581e+03 1.502002982835e+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. PT3146.600S Wed Mar 13 18:24:49 2024 -24.64695 -24.64654 -24.64609 -19.18097 -19.15657 -19.15581 -19.14744 -19.13927 -19.13463 -19.13339 -19.12778 -19.12507 -6.85142 -1.20140 -1.15804 -1.15732 -1.08674 -1.04483 -1.04360 -1.03901 -1.02995 -1.02229 -1.01941 -1.01024 -1.00766 -0.59440 -0.58464 -0.57374 -0.56999 -0.56816 -0.56291 -0.55138 -0.54590 -0.53986 -0.52763 -0.52631 -0.50580 -0.50077 -0.45724 -0.44711 -0.43967 -0.43309 -0.42751 -0.42186 -0.41669 -0.41070 -0.40997 -0.40150 -0.39524 -0.38798 -0.38312 -0.37537 -0.36604 -0.35309 -0.34905 -0.34537 -0.33950 -0.33637 -0.33216 -0.32770 -0.31906 -0.01904 0.00121 0.01032 0.01311 0.04735 0.05236 0.07004 0.07131 0.07739 0.08899 0.10255 0.10663 0.11500 0.11856 0.12238 0.12811 0.13787 0.14337 0.14608 0.15579 0.16104 0.16219 0.16515 0.17175 0.17912 0.18271 0.19032 0.19327 0.19716 0.19791 0.20479 0.21220 0.21578 0.22122 0.22480 0.23043 0.23266 0.23590 0.23765 0.24284 0.24673 0.25547 0.25905 0.26957 0.27176 0.27553 0.27646 0.27976 0.28133 0.29144 0.29697 0.30140 0.31012 0.31378 0.32029 0.32361 0.32947 0.34151 0.35683 0.36644 0.37033 0.37749 0.38517 0.39792 0.40368 0.41281 0.42991 0.43622 0.43952 0.45113 0.46212 0.46687 0.46985 0.47424 0.48430 0.48675 0.49311 0.49807 0.50172 0.51299 0.51831 0.52423 0.52759 0.53664 0.54346 0.54657 0.56379 0.56573 0.57557 0.57863 0.59152 0.59788 0.60367 0.61020 0.62411 0.62996 0.63794 0.64516 0.64595 0.66056 0.66886 0.67807 0.68430 0.69454 0.69994 0.71291 0.71856 0.72951 0.73876 0.76082 0.76828 0.78290 0.78983 0.80096 0.80924 0.82046 0.82527 0.83412 0.84177 0.84885 0.86447 0.86885 0.88031 0.89023 0.89433 0.90070 0.90294 0.90883 0.92979 0.93672 0.93943 0.95070 0.95117 0.95231 0.95810 0.96210 0.97386 0.97896 0.98275 0.98845 0.99291 1.00326 1.01161 1.01368 1.02198 1.02711 1.03749 1.04380 1.04611 1.05519 1.06361 1.07123 1.08044 1.08684 1.09179 1.09472 1.09976 1.11063 1.11302 1.12454 1.12725 1.13234 1.14372 1.15319 1.16608 1.17075 1.17393 1.18137 1.18697 1.19710 1.20430 1.21357 1.22391 1.22933 1.23615 1.24119 1.25417 1.26108 1.27557 1.28961 1.30276 1.30435 1.31388 1.31944 1.32416 1.33310 1.33597 1.34224 1.35624 1.36623 1.37179 1.38950 1.39131 1.40173 1.40767 1.41537 1.41968 1.42709 1.43196 1.43643 1.45790 1.46015 1.47135 1.47772 1.48477 1.48936 1.50369 1.51404 1.52115 1.52709 1.54331 1.55025 1.55794 1.56418 1.57257 1.58225 1.59094 1.60019 1.60911 1.62779 1.63917 1.64286 1.65415 1.66885 1.68346 1.68817 1.70069 1.70275 1.71161 1.73244 1.74093 1.76613 1.78082 1.78446 1.79513 1.81512 1.82828 1.85785 1.88289 1.89083 1.90702 1.92054 1.94624 1.95662 1.97524 1.99493 2.01732 2.02982 2.03908 2.06316 2.07145 2.08691 2.10581 2.12590 2.14265 2.17964 2.18938 2.22044 2.23056 2.24449 2.25241 2.28497 2.29665 2.31310 2.34369 2.36835 2.38588 2.41440 2.52913 2.56899 2.59691 2.67303 2.68850 2.70541 2.72506 2.74307 2.75267 2.76090 2.77650 2.78689 2.79764 2.81530 2.82192 2.82912 2.84307 2.85524 2.88902 2.91000 2.94664 2.99540 3.00969 3.01678 3.03539 3.07782 3.13173 3.14980 3.15438 3.19181 3.20089 3.21787 3.23532 3.24211 3.26588 3.26997 3.29095 3.29609 3.31573 3.32870 3.33365 3.35294 3.35575 3.36552 3.37860 3.38731 3.40453 3.41617 3.42254 3.42669 3.43868 3.45142 3.45795 3.46279 3.46836 3.47499 3.48428 3.49015 3.50730 3.51030 3.51585 3.53276 3.54633 3.55892 3.56506 3.57262 3.57639 3.60271 3.63090 3.63812 3.65771 3.77255 3.78681 3.81723 3.82054 3.88191 3.89331 3.93001 3.93931 3.95281 3.98073 3.99523 4.03644 4.03888 4.04372 4.07286 4.08307 4.08448 4.09391 4.11051 4.12394 4.15521 4.15827 4.18914 4.19899 4.21561 4.24245 4.24889 4.26085 4.30617 4.32398 4.34136 4.34249 4.35635 4.35856 4.36921 4.38557 4.40685 4.41181 4.61384 4.62129 4.62946 4.64006 4.66321 4.66784 4.68984 4.71138 4.71823 4.72076 4.73080 4.74014 4.75535 4.75741 4.77281 4.78189 4.80179 4.82576 4.83276 4.85906 4.87373 4.87622 4.88378 4.88834 4.89527 4.91051 4.92563 4.94497 4.96460 4.98622 5.01179 5.02821 5.04022 5.04523 5.05228 5.07425 5.07704 5.08944 5.10289 5.10946 5.11938 5.14132 5.14525 5.16407 5.16986 5.17646 5.19182 5.19896 5.21447 5.22810 5.23322 5.24899 5.25326 5.25898 5.27011 5.27809 5.29000 5.29965 5.31154 5.31665 5.32700 5.34623 5.36195 5.36587 5.37912 5.39466 5.40508 5.41732 5.42625 5.43296 5.44372 5.44520 5.45430 5.46551 5.47988 5.48403 5.51638 5.52445 5.53290 5.53727 5.54699 5.55403 5.55897 5.56644 5.57595 5.58552 5.59509 5.61143 5.61756 5.62372 5.62952 5.64277 5.65228 5.68086 5.71826 5.72265 5.72738 5.74830 5.74927 5.76529 5.78267 5.79310 5.81949 5.83945 5.85962 5.87137 5.88895 5.91656 5.97098 6.12036 6.46208 6.48858 6.53304 6.57286 6.59420 6.63401 6.65045 6.65467 6.65842 6.67798 6.69288 6.70588 6.72827 6.75578 6.76582 6.80028 6.85291 6.86181 6.87051 6.91097 6.92813 6.95803 6.97651 6.99302 6.99534 7.00369 7.01914 7.02857 7.03271 7.04889 7.05719 7.06890 7.07225 7.08379 7.10447 7.12616 7.14842 7.15866 7.17364 7.25918 7.34950 7.38438 7.39651 7.44863 7.48129 7.67064 8.04516 8.10374 14.34097 14.35079 14.35393 14.36784 14.38363 14.38706 14.39004 14.39688 14.39982 14.40688 14.41080 14.42125 14.42396 14.43051 14.43820 14.45063 14.45723 14.45979 14.46413 14.47127 14.47696 14.48208 14.49573 14.50179 14.51979 14.53587 14.58163 14.65566 14.65916 14.66528 14.66907 14.67678 14.67920 14.68642 14.69416 14.81038 14.88194 14.98069 15.02638 15.04292 15.05118 15.05560 15.05774 15.08224 15.11564 16.04584 19.36532 19.37397 19.37507 19.37887 19.40129 19.41841 19.43557 19.44251 19.47191 19.50253 19.53827 19.54838 19.60706 19.63073 19.67790 49.99317 49.99873 50.01169 50.02916 50.03830 50.05686 50.06796 50.09179 50.17903 66.99653 67.07121 67.07641 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 1.085609 -0.420039 -0.286754 -0.465108 0.262769 0.397060 0.305739 0.570404 0.354354 0.323988 0.349932 0.314710 0.243587 0.316669 0.492885 0.273205 0.364815 0.430873 0.536144 0.599415 0.265392 0.324035 -0.970573 -0.710290 -0.704303 -0.645906 -0.615142 -0.766460 -0.766014 -0.843022 -0.617970 -0.00000 0.9204 0.1171 -1.5856 1.8371 -64.9156 -78.7304 -86.6502 6.4533 1.7231 -3.9553 11.8498 -1.9650 -9.8848 6.4533 1.7231 -3.9553 9.3056 39.6062 -32.0527 8.7205 -46.2711 38.1652 9.6224 -23.1747 -27.2746 -0.0307 -1114.2918 -1343.6802 -1019.0840 66.9667 83.2893 95.1307 -109.0650 -24.5695 15.6053 -442.7308 -426.0599 -367.6296 -22.3800 -14.1734 -3.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-112 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0465875 RMSD=2.261e-09 Dipole=-0.3476024,-0.2011349,0.6009171 Quadrupole=2.45265,6.5973079,-9.0499579,5.8081914,-0.3074736,0.7988579 PG=C01 [X(B1F3H18O9)] 0 1.3058262255 -0.3893449396 1.0353742457 0 2.4556596651 0.4099207742 1.2536133554 0 0.7756619949 -0.0670331322 -0.2378597009 0 1.6839199668 -1.759903707 1.0319967632 0 0.5976965815 -0.1848057757 2.915048181 0 -0.7381303821 1.3345244414 1.5567898107 0 0.7010828711 -0.9111301858 -1.9887208492 0 -0.6468625339 2.4427914279 -0.1542011439 0 -1.2065016961 -1.2346987216 1.5668846045 0 -2.1023294674 1.5367375188 0.8451750211 0 -1.4745531303 -2.3467593662 0.5368911548 0 -0.1884327095 -2.1182038103 -2.1360702862 0 2.9040352784 3.0552910083 -0.5980113148 0 2.5012499888 1.6350715001 -0.1025108618 0 -2.7689101941 -0.5222301509 0.2979622145 0 -4.0967337316 0.2499264997 -0.0663385634 0 -2.2258842461 0.6196569082 -1.7059088451 0 -1.0466225432 0.0479582113 -2.5623081671 0 0.7294108774 2.4895158634 -1.0506528573 0 -0.7231233978 1.8814892503 -1.7067493468 0 0.0151996327 -4.1991682042 -0.4206562962 0 0.6526432004 -2.8651425568 0.0535939846 0 0.2619197923 -0.1234177437 2.0154056734 0 -1.3007885881 2.0164436174 1.1327354078 0 -1.9290297206 -1.6932911046 1.0977811526 0 0.0728642535 -1.3111554365 -2.6070854658 0 2.3220392161 2.3118703165 -0.7809843424 0 -3.1379180876 0.3059118934 -0.1219374239 0 -1.5452031105 0.875400016 -2.3598740869 0 -0.2644227354 2.6142609598 -1.1012733441 0 -0.1024292701 -3.2442383716 -0.4362646735