Gaussian 16 GINC-CIBELES2-019 LAMSABHI Optimization 9-agua-BF3/ CONF137 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:.4253,-1.2329,.6759;-.0699,-.6864,-.5298;1.3305,-2.2809,.3953;1.1314,-.202,1.3731;-.4549,-2.5115,1.9639;-2.4427,1.1405,1.542;3.8936,-.7876,-.3317;-1.978,1.843,-.1242;-1.2584,-.3035,2.5634;-3.0224,.3317,.3292;-.7342,1.0563,3.053;2.6758,-1.5665,-.8301;1.6929,2.1435,-.6399;1.2277,1.5536,.697;-2.2958,-1.6522,.5305;-2.8402,-1.5678,-.9035;-.4081,-.2199,-2.0682;.5576,.8118,-2.6465;-.3322,2.4295,-.3918;-1.0401,1.724,-1.6216;2.8732,1.6245,-2.8442;2.777,.4447,-1.8162;-.691,-1.7144,1.4814;-2.8205,1.2546,.6305;-1.5503,.5744,2.8819;3.3903,-.9827,-1.1301;1.1718,2.3571,.1552;-3.0651,-1.3539,.0074;-.3916,.5768,-2.6141;-1.2319,2.3262,-.842;2.2946,1.2273,-2.1855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121565/Gau-267364.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121565/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF13 #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/ CONF137 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 12 23 24 25 26 24 30 25 24 28 25 26 27 31 27 23 28 28 29 29 31 27 30 29 30 31 26 31 1.4134 1.4129 1.4309 1.4583 1.6428 1.955 0.9612 0.9933 1.7065 0.9637 1.275 1.1425 0.9784 0.9916 1.7166 0.9631 0.9702 0.9743 1.8949 0.9707 1.8664 0.977 0.9623 0.9659 0.9783 1.8446 1.6021 1.0113 1.6498 1.0036 0.9625 1.6983 0.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 24 3 27 23 2 29 29 1 1 5 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 13 13 13 18 18 21 1 1 1 1 1 1 3 6 12 13 15 17 18 20 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 12 25 26 31 28 29 31 30 5 15 15 8 10 10 9 11 11 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 18 21 22 21 22 22 109.9917 108.0515 109.3057 108.3654 110.8067 110.2721 107.1142 163.2411 156.9982 160.3006 163.749 139.4623 163.6198 163.6769 111.2867 111.4557 119.6394 110.1728 104.4397 112.5937 101.4242 114.6205 104.716 104.4891 110.6762 111.3911 104.0842 103.4941 106.3832 100.3622 112.9432 104.766 103.5076 103.108 103.5496 110.1445 111.0401 103.7117 90.7851 123.3399 103.4419 119.2095 111.9429 106.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 24 24 27 26 1 24 24 27 26 2 8 10 19 22 2 8 10 19 22 17 30 28 30 31 17 30 28 30 31 6 1 1 1 2 6 1 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 191.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9836 168.4552 172.8892 172.1293 179.4239 177.099 174.7699 188.306 181.2671 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 3 4 23 2 4 23 2 2 3 3 4 4 1 25 25 24 24 11 6 6 8 8 6 6 10 10 3 3 31 31 27 27 27 28 28 23 23 2 2 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 30 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 3 6 6 6 6 9 24 24 24 24 24 24 24 24 12 12 13 13 13 13 13 15 15 15 15 17 17 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 20 20 20 20 17 17 17 3 3 3 23 23 23 23 23 23 12 24 24 25 25 25 28 28 28 28 30 30 30 30 26 26 27 27 31 31 31 23 23 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 29 29 30 30 29 29 29 12 12 12 5 15 5 15 5 15 26 8 10 9 11 6 15 16 15 16 19 20 19 20 7 22 14 19 18 21 22 1 5 10 16 18 20 17 20 13 21 22 13 18 21 13 18 21 8 20 8 20 17 18 8 19 -119.4703 -3.7544 119.975 53.3984 -64.5202 174.3689 144.3905 8.055 23.0151 -113.3204 -96.963 126.7015 60.4765 -77.644 43.5043 -15.8452 96.3451 119.5061 -31.6093 -140.6973 83.8071 -25.2808 6.9816 120.8718 -108.8842 5.0059 33.2966 -86.2342 53.9861 -57.0688 38.6601 165.0452 -74.14 -56.2037 171.5429 -21.0615 96.1974 63.9075 -43.7505 -53.4274 53.8986 -34.5882 -164.186 70.254 -41.033 -135.6553 92.2585 73.6825 -20.9398 -153.026 140.2498 24.1264 32.5347 -83.5886 52.9115 -54.7147 -89.1188 29.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1117.3835068264 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= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00073 0.00137 0.00250 0.00409 0.00517 0.00699 0.00736 0.00872 0.00903 0.01073 0.01312 0.01427 0.01564 0.01927 0.02055 0.02092 0.02657 0.02983 0.03132 0.03348 0.03581 0.03985 0.04088 0.04340 0.04679 0.04945 0.05124 0.05173 0.05368 0.05630 0.05927 0.06056 0.06197 0.06606 0.06906 0.07085 0.07583 0.07700 0.08003 0.08181 0.08493 0.08835 0.08947 0.09717 0.10227 0.10380 0.11020 0.11294 0.11840 0.12328 0.12870 0.13855 0.14315 0.14767 0.15384 0.15791 0.16161 0.17023 0.18457 0.19114 0.20717 0.22337 0.27369 0.32769 0.37632 0.39270 0.41450 0.42269 0.43745 0.45049 0.48163 0.48359 0.49177 0.49803 0.51194 0.52024 0.52375 0.52716 0.53977 0.54717 0.54853 0.54951 0.55001 0.55514 0.58353 1.72447 -1.97738991e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.68435 2.67308 2.70118 2.73906 3.52658 3.46796 1.81660 1.86331 3.33766 1.81826 2.60640 2.04653 1.84641 1.86202 3.33849 1.81861 1.84084 1.84476 3.56222 1.84072 3.48504 1.84819 1.81688 1.83273 1.84443 3.61181 2.96067 1.92732 3.04678 1.91182 1.81854 3.25563 1.86983 1.89862 1.87833 1.90496 1.89167 1.95909 1.92920 1.85821 2.85113 2.94498 2.80856 2.88459 2.59740 2.74313 2.88662 1.95238 1.93326 2.08788 1.94046 1.81175 1.95790 1.79903 2.08458 1.82947 1.83448 2.08089 2.01481 1.82034 1.85729 1.87786 1.81513 2.14601 1.85298 1.78940 1.75170 1.85912 1.90675 1.91501 1.79466 1.55950 2.17335 1.82410 2.09987 1.91911 1.85908 3.11854 3.12324 2.88365 3.02612 3.08180 2.96735 3.15485 3.00378 3.31289 3.09020 -2.02285 -0.01807 2.05606 0.84879 -1.18874 2.95875 2.37661 -0.00064 0.27031 -2.10694 -1.84396 2.06197 1.03296 -1.47271 0.63573 -0.08017 1.93803 2.19369 -0.65603 -2.70146 1.35054 -0.69489 0.14672 2.09643 -1.86795 0.08177 1.09134 -1.23882 1.00302 -0.97958 0.70378 2.92421 -1.22423 -1.52145 2.45156 0.24674 2.53310 1.09911 -0.81513 -0.76605 1.06583 -0.74066 -3.01898 1.09578 -1.24486 -2.87641 1.08035 0.94197 -0.68958 -3.01601 2.41885 0.43202 0.51099 -1.47583 1.01782 -0.84114 -1.70326 0.32402 -0.00003 0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00027 0.00020 -0.00000 0.00007 0.00111 -0.00065 0.00001 -0.00005 0.00059 -0.00000 0.00030 -0.00011 0.00002 -0.00003 0.00042 -0.00000 0.00003 -0.00000 -0.00006 0.00001 -0.00018 0.00000 -0.00000 -0.00002 0.00002 -0.00038 0.00028 -0.00006 0.00028 -0.00006 0.00000 0.00025 -0.00002 0.00006 0.00007 0.00007 -0.00003 -0.00017 0.00000 0.00026 0.00012 0.00040 0.00043 -0.00008 -0.00146 0.00024 -0.00008 -0.00015 -0.00014 0.00020 0.00028 0.00003 -0.00035 -0.00025 0.00038 0.00003 0.00001 -0.00003 -0.00000 -0.00014 -0.00031 0.00004 -0.00008 0.00014 0.00003 0.00004 0.00039 -0.00012 -0.00018 0.00022 0.00017 0.00015 -0.00025 0.00027 -0.00004 -0.00010 0.00002 0.00072 -0.00008 -0.00006 -0.00007 0.00007 0.00075 0.00005 -0.00004 -0.00023 -0.00019 -0.00041 -0.00028 0.00009 0.00016 0.00005 0.00018 0.00035 0.00034 0.00034 0.00032 0.00049 0.00047 -0.00341 0.00062 0.00036 -0.00040 -0.00035 0.00032 -0.00000 -0.00005 0.00021 0.00017 -0.00043 -0.00023 -0.00040 -0.00021 0.00343 0.00346 0.00085 0.00098 -0.00073 -0.00079 -0.00069 -0.00074 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2.94552 2.80889 2.88469 2.59601 2.74345 2.88659 1.95226 1.93303 2.08801 1.94062 1.81173 1.95770 1.79883 2.08508 1.82954 1.83446 2.08082 2.01477 1.82020 1.85710 1.87782 1.81504 2.14609 1.85295 1.78934 1.75210 1.85908 1.90660 1.91502 1.79477 1.55959 2.17324 1.82429 2.09982 1.91906 1.85906 3.11923 3.12329 2.88344 3.02622 3.08192 2.96787 3.15493 3.00369 3.31278 3.09016 -2.02329 -0.01848 2.05600 0.84917 -1.18849 2.95915 2.37692 -0.00017 0.27061 -2.10649 -1.84346 2.06263 1.02952 -1.47187 0.63641 -0.08085 1.93756 2.19419 -0.65610 -2.70141 1.35052 -0.69479 0.14658 2.09637 -1.86807 0.08172 1.09470 -1.23532 1.00370 -0.97871 0.70318 2.92356 -1.22481 -1.52225 2.45107 0.24735 2.53373 1.09933 -0.81499 -0.76690 1.06539 -0.74042 -3.01863 1.09625 -1.24545 -2.87718 1.07969 0.94127 -0.69046 -3.01678 2.41852 0.43164 0.51088 -1.47600 1.01906 -0.83999 -1.70388 0.32330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.001778 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.296875e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 12 23 24 25 26 24 30 25 24 28 25 26 27 31 27 23 28 28 29 29 31 27 30 29 30 31 26 31 1.4205 1.4145 1.4294 1.4494 1.8662 1.8352 0.9613 0.986 1.7662 0.9622 1.3792 1.083 0.9771 0.9853 1.7667 0.9624 0.9741 0.9762 1.885 0.9741 1.8442 0.978 0.9615 0.9698 0.976 1.9113 1.5667 1.0199 1.6123 1.0117 0.9623 1.7228 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 24 3 27 23 2 29 29 1 1 5 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 13 13 13 18 18 21 1 1 1 1 1 1 3 6 12 13 15 17 18 20 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 12 25 26 31 28 29 31 30 5 15 15 8 10 10 9 11 11 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 18 21 22 21 22 22 108.7829 107.6205 109.1463 108.3847 112.2476 110.5351 106.4676 163.3576 168.735 160.9189 165.275 148.8199 157.1699 165.3912 111.8631 110.7679 119.6268 111.18 103.8054 112.1795 103.0769 119.4377 104.821 105.1078 119.226 115.4401 104.2979 106.4146 107.5935 103.9991 122.9574 106.1681 102.5251 100.3648 106.5194 109.2488 109.7219 102.8264 89.3529 124.524 104.5134 120.3139 109.9567 106.5175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 24 24 27 26 1 24 24 27 2 8 10 19 22 2 8 10 19 17 30 28 30 31 17 30 28 30 6 1 1 1 2 6 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.6791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9487 165.2209 173.3839 176.5739 170.0168 180.7597 172.1041 189.8144 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 3 4 23 2 4 23 2 2 3 3 4 4 1 25 25 24 24 11 6 6 8 8 6 6 10 10 3 3 31 31 27 27 27 28 28 23 23 2 2 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 30 30 29 1 1 1 1 1 1 1 1 1 1 1 1 3 6 6 6 6 9 24 24 24 24 24 24 24 24 12 12 13 13 13 13 13 15 15 15 15 17 17 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 20 20 20 17 17 17 3 3 3 23 23 23 23 23 23 12 24 24 25 25 25 28 28 28 28 30 30 30 30 26 26 27 27 31 31 31 23 23 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 29 29 30 29 29 29 12 12 12 5 15 5 15 5 15 26 8 10 9 11 6 15 16 15 16 19 20 19 20 7 22 14 19 18 21 22 1 5 10 16 18 20 17 20 13 21 22 13 18 21 13 18 21 8 20 8 20 17 18 8 -115.9008 -1.0356 117.8035 48.6322 -68.1096 169.5238 136.1696 -0.0369 15.4876 -120.7189 -105.6513 118.1422 59.1843 -84.3798 36.4248 -4.5936 111.0408 125.6892 -37.5879 -154.7823 77.3802 -39.8142 8.4063 120.1168 -107.0257 4.6848 62.529 -70.9793 57.4686 -56.1257 40.3234 167.5448 -70.1431 -87.1724 140.4641 14.1374 145.1357 62.9745 -46.7037 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5.184150 5.973557 6.180996 6.205572 2.314910 2.338227 3.167250 5.857055 6.276648 3.153086 2.433725 3.965232 4.023644 1.564151 0.000000 1.449447 2.338651 2.377880 2.365928 0.961305 3.440761 5.276716 4.278251 1.869040 3.430687 3.247403 3.963342 5.019232 3.838672 1.844204 3.310578 4.068969 5.241870 4.649750 4.804334 6.589740 5.246020 0.000000 4.191300 3.758182 5.587206 4.217944 4.755966 0.986023 7.443608 1.379247 3.007723 0.985339 3.330080 6.332569 4.776281 4.020188 3.023478 3.388124 3.947247 4.816681 2.949402 2.962402 6.775721 6.162133 3.866206 0.000000 3.457766 4.018543 4.720411 3.082402 3.426916 1.766213 6.866510 3.445730 0.977077 2.979986 0.962366 5.898247 5.066315 3.661055 3.290896 4.586288 5.227504 6.080365 4.018844 4.776608 7.376342 6.408295 2.826461 2.725601 0.000000 3.434761 3.357268 2.797010 3.549519 5.127567 6.741033 0.962181 6.124959 5.918372 6.696588 6.349686 0.974130 3.604588 3.816489 5.804837 6.416945 3.956300 3.795745 5.127694 5.237103 3.158251 1.722803 4.840420 6.829750 6.545894 0.000000 3.692377 3.415089 4.592743 2.754435 5.462262 4.012662 4.554415 3.130710 4.293473 4.617514 3.870959 4.241858 0.976204 0.974065 5.206978 5.929087 3.615804 3.253667 1.566717 2.863180 3.530909 3.185640 4.663651 4.133898 4.258850 4.224565 0.000000 3.575204 3.169977 4.630023 4.469111 3.426781 2.969332 7.195055 3.484879 3.240024 1.766654 4.521229 5.754485 5.921349 5.132410 0.978021 0.961453 3.735758 5.172761 4.718550 4.157811 7.340782 6.344118 2.801157 2.725543 3.692909 6.483811 5.568554 0.000000 4.104291 2.742284 4.837125 4.446045 5.755450 4.718732 5.278588 3.153089 5.447758 4.052706 5.948379 4.362292 3.228684 3.798410 4.428084 4.161728 0.969839 0.976032 2.866690 1.612289 3.510771 3.255727 4.927422 4.166900 5.734063 4.407959 3.579050 4.407505 0.000000 4.365521 3.507293 5.580237 4.102770 5.799922 2.957404 6.368566 1.082980 4.394457 2.977882 4.357442 5.571018 2.947753 2.999222 4.410550 4.573626 2.892920 2.975300 1.019891 1.011693 4.714034 4.547846 4.842971 2.462072 4.231338 5.727486 2.574386 4.300861 2.603807 0.000000 4.305886 3.549744 4.549813 4.061969 6.314275 6.068158 3.289461 4.775864 6.152515 6.024838 6.260400 3.232808 1.885045 3.103951 6.053673 6.360824 3.020687 1.911288 3.442177 3.470553 0.962332 0.989470 5.645569 5.904362 6.461254 2.710346 2.825691 6.417806 2.836253 3.987639 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:.0043,-1.5854,-.0337;.2499,-.4775,-.8882;.942,-2.6032,-.3266;.2169,-1.15,1.3111;-1.4237,-2.9886,-.2672;-2.8626,.9015,.7827;3.8594,-1.8119,.5073;-1.5539,2.227,.16;-2.336,-1.2059,1.1525;-2.8208,1.026,-.7631;-2.2491,-.5821,2.5544;2.5906,-1.7977,-.3605;1.8299,1.498,1.3817;.719,.5071,1.7761;-2.2298,-.9912,-1.4666;-2.3337,-.204,-2.7986;.7183,1.1095,-1.7511;1.8591,1.9732,-1.2448;-.0444,2.2673,.9731;-.0508,2.576,-.5846;4.0132,1.7684,.0795;3.2885,.3906,-.0721;-1.3632,-2.0306,-.2138;-2.7594,1.5643,.06;-2.7789,-.5732,1.7511;3.4251,-1.3222,-.1979;.9697,1.4462,1.8402;-2.738,-.2967,-1.9312;.9927,2.0377,-1.6895;-.5987,2.7289,.252;3.1415,1.3632,.0344; 0.5536302 0.4260299 0.3332883 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= 407 407 407 407 407 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= 1.25D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.33930020e+00 -5.58040570e-01 2.70849424e-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 0.001300545 -0.005687672 0.009875649 0.001238335 -0.006994326 0.011996306 0.001187667 0.002211671 -0.003215533 -0.000835978 0.001780004 -0.002612533 0.000381279 -0.000522291 -0.000291252 -0.000643459 -0.000005691 -0.002024830 -0.000036654 -0.001795157 0.000125275 0.001019438 -0.001946978 -0.005869527 0.001490464 0.000263660 -0.000265209 -0.000075788 0.000895566 -0.000937793 0.000100562 -0.000709778 0.001007311 -0.000833184 -0.001504403 0.002331486 0.000905657 -0.000380104 -0.001362555 0.000435400 -0.001549320 0.000406058 0.001798289 -0.000637724 0.000184322 -0.000951626 -0.000847491 -0.000435171 0.000841810 0.003026139 -0.002384428 -0.002564713 -0.001762952 -0.000495521 -0.002155298 -0.000007645 -0.000976476 0.000222772 -0.003815645 0.000265943 0.000081142 -0.000079008 -0.000158427 -0.002085497 -0.001576484 -0.002546029 -0.001828005 0.002225259 -0.001857482 -0.001688013 0.000743188 0.004998987 0.000312298 -0.000054256 -0.000018732 0.001051024 0.002481759 0.000606842 -0.000268744 0.000356236 0.001249124 0.000332709 0.000851448 -0.000000096 -0.001658874 0.008073303 -0.012193207 0.000434608 0.004538038 0.003190032 0.002491835 0.002430653 0.001407467 0.012193207 0.002927589 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99126283739 -1012.99126374035 -0.000000902968 -1012.99126372626 0.000000014097 -1012.99126376300 -0.000000036742 -1012.99126376320 -0.000000000202 -1012.99126376323 -0.000000000032 -1012.99126376324 -0.000000000005 -1012.99126376 7 1.009881091039e+03 -4.615205292335e+03 1.485681571812e+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) PT34883.800S Wed Mar 13 09:11:36 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 1.101149 -0.489143 -0.416135 -0.462424 0.312203 0.412239 0.264843 0.559578 0.352179 0.426889 0.268963 0.310054 0.334819 0.289753 0.343221 0.254989 0.242362 0.351859 0.424372 0.401518 0.308559 0.428986 -0.888472 -0.735844 -0.606834 -0.575352 -0.593327 -0.586454 -0.554564 -0.699884 -0.780103 -0.00000 -24.65604 -24.65381 -24.65281 -19.17827 -19.16014 -19.15383 -19.14349 -19.14160 -19.13951 -19.13822 -19.13720 -19.13580 -6.86773 -1.21044 -1.16755 -1.16444 -1.08603 -1.05343 -1.04031 -1.03855 -1.03418 -1.02834 -1.02566 -1.02526 -1.01389 -0.59539 -0.58677 -0.57612 -0.57405 -0.56515 -0.55978 -0.55562 -0.55083 -0.54865 -0.54152 -0.53639 -0.51007 -0.50771 -0.46462 -0.45603 -0.44653 -0.43706 -0.43362 -0.42403 -0.42030 -0.41207 -0.40862 -0.40412 -0.39871 -0.39385 -0.38921 -0.38083 -0.37026 -0.35809 -0.34685 -0.34486 -0.34060 -0.33937 -0.33690 -0.33137 -0.32587 -0.02301 -0.00722 0.00984 0.01382 0.02971 0.05487 0.06717 0.07440 0.07654 0.08400 0.09515 0.11389 0.11806 0.12295 0.12842 0.12972 0.13298 0.13760 0.14376 0.14939 0.15283 0.15882 0.16412 0.16787 0.17247 0.17818 0.18365 0.19498 0.19712 0.19960 0.20353 0.21166 0.21597 0.22098 0.22406 0.22727 0.23003 0.23689 0.23961 0.24333 0.24939 0.25213 0.25888 0.26552 0.26867 0.26996 0.27966 0.28202 0.29200 0.29396 0.29774 0.30091 0.31229 0.32002 0.32409 0.33209 0.34027 0.34392 0.35123 0.36252 0.37540 0.39398 0.40565 0.41060 0.42031 0.43429 0.44175 0.45823 0.46565 0.46935 0.47684 0.49046 0.49793 0.50691 0.51889 0.52718 0.53022 0.53297 0.53982 0.56794 0.57540 0.58154 0.58827 0.58978 0.59831 0.60413 0.61449 0.61836 0.62899 0.63631 0.64534 0.64631 0.66143 0.67409 0.71580 0.78193 0.91436 0.92670 0.94359 0.95101 0.95845 0.96825 0.97230 0.97618 0.98535 0.98969 0.99983 1.00520 1.01447 1.02169 1.02517 1.03326 1.04145 1.05090 1.05852 1.07027 1.07187 1.07741 1.08737 1.09144 1.10276 1.11686 1.13701 1.14999 1.17532 1.20409 1.23347 1.23832 1.24209 1.25836 1.27001 1.27261 1.29495 1.31119 1.31573 1.32051 1.32655 1.34409 1.35333 1.36185 1.36682 1.37841 1.38517 1.38903 1.41005 1.41528 1.42617 1.43861 1.44602 1.45885 1.46199 1.46653 1.48420 1.49786 1.50128 1.50968 1.51658 1.53072 1.54155 1.54523 1.58069 1.58624 1.59487 1.60694 1.63110 1.63865 1.65619 1.65936 1.67590 1.69013 1.69754 1.70291 1.72412 1.74539 1.76757 1.77533 1.77965 1.80450 1.81608 1.84732 1.85691 1.98422 2.01432 2.01860 2.03517 2.04699 2.05745 2.07990 2.12791 2.16241 2.17415 2.20802 2.21168 2.23617 2.24331 2.26449 2.27100 2.29198 2.30322 2.33437 2.34682 2.36365 2.37899 2.43898 2.44780 2.45102 2.47642 2.48895 2.50473 2.54498 2.63841 2.65334 2.67176 2.67529 2.68462 2.69125 2.70064 2.72151 2.73568 2.75561 2.76161 2.83364 2.87485 2.95401 3.04096 3.06224 3.08801 3.09223 3.10895 3.10936 3.11502 3.11817 3.13320 3.13548 3.13966 3.14242 3.15540 3.16257 3.17849 3.20657 3.26599 3.27821 3.29143 3.29381 3.30578 3.31719 3.32333 3.33079 3.34892 3.35842 3.52909 3.54158 3.65913 3.67057 3.67283 3.69515 3.70505 3.71857 3.72786 3.77550 3.79976 3.80796 3.81431 3.83125 3.85143 3.85486 3.86677 3.87601 3.88112 3.88955 3.89111 3.90013 3.91225 3.92304 3.93098 3.94050 3.95173 3.96781 4.09176 4.21464 4.21845 4.34794 4.65344 4.70975 4.96322 4.96606 4.97765 4.98561 5.00029 5.01688 5.04629 5.07230 5.17500 5.32578 5.36660 5.37446 5.38777 5.40260 5.40984 5.42014 5.47412 5.56961 5.61771 5.62250 5.63539 5.64087 5.64543 5.67438 5.69313 5.69938 5.84115 6.31690 6.39187 6.41861 6.43526 6.47363 6.50383 6.57164 6.64791 6.69311 14.56239 49.85656 49.87000 49.87658 49.88511 49.89045 49.92165 49.94215 49.95092 49.96144 66.83750 66.84934 66.85835 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 1.105414 -0.516957 -0.404506 -0.465172 0.318550 0.395253 0.272140 0.543598 0.354413 0.390700 0.266432 0.319496 0.336700 0.293637 0.361023 0.262826 0.270792 0.327727 0.413821 0.410003 0.306222 0.430803 -0.882422 -0.708326 -0.613907 -0.613862 -0.590895 -0.624406 -0.533466 -0.659553 -0.766079 -0.00000 1.63120353e+00 -5.44168354e-01 8.42430342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1461 -1.3831 0.2141 4.3760 -77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618 2.5342 -2.1585 -0.3758 7.1085 5.9165 -1.2618 149.2295 -43.3443 -9.9310 13.0282 4.1040 18.9344 -17.7322 -15.5555 4.3818 -7.4141 -1975.9223 -1386.6664 -635.1352 69.4532 97.8723 82.1075 0.8823 12.4357 -1.2005 -498.3332 -480.0419 -385.9795 -32.9339 30.2291 -28.2080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9912638 2.519E-9 2.097E-5 1.6373851,-1.6980305,0.0606454,6.2287348,-0.3228581,-3.0945617 C01 [X(B1F3H18O9)] 1.6199732 -0.3529071 -0.4638798 -0.000016248 0.000034850 -0.000030232 0.000010286 -0.000016295 0.000059139 -0.000001518 -0.000010673 -0.000010860 0.000002620 -0.000004679 -0.000000510 0.000005403 0.000000179 0.000011376 -0.000014989 0.000009557 -0.000003962 0.000002313 -0.000007951 0.000005915 0.000055090 0.000012820 -0.000038961 0.000005099 -0.000020206 -0.000008902 -0.000013104 -0.000017994 -0.000004255 -0.000003990 0.000003181 -0.000001125 0.000027856 -0.000008092 0.000038089 0.000016129 -0.000004882 -0.000002151 -0.000006934 -0.000013066 0.000005041 0.000014343 0.000000550 0.000005527 0.000008117 0.000004137 -0.000003376 0.000013910 -0.000012547 -0.000051069 0.000035291 -0.000049068 0.000020550 0.000016153 -0.000000782 0.000004303 -0.000008672 -0.000017723 -0.000040388 0.000006103 -0.000010386 -0.000003435 -0.000006420 0.000014154 0.000007036 -0.000014173 0.000013053 0.000006386 -0.000025918 -0.000020416 0.000017517 0.000021526 -0.000006935 0.000001818 -0.000009610 0.000006519 -0.000032001 -0.000010263 0.000005075 -0.000005025 -0.000020294 0.000004012 -0.000000363 -0.000048594 0.000056951 0.000032453 -0.000018674 0.000024689 0.000039711 -0.000020838 0.000031969 -0.000018247 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:.4665,-1.2567,.7601;.0192,-.8454,-.5239;1.4788,-2.2315,.599;1.0374,-.1161,1.4053;-.4472,-2.5699,1.9862;-2.4711,1.169,1.5066;4.1073,-1.0301,-.6177;-1.967,1.9187,-.2373;-1.235,-.3178,2.5633;-3.0658,.3736,.3147;-.8085,1.0061,3.217;2.6622,-1.5544,-.6293;1.6752,2.12,-.647;1.1554,1.5149,.6702;-2.2128,-1.6616,.5248;-3.052,-1.7972,-.772;-.3813,-.0434,-2.1607;.549,.982,-2.7828;-.3493,2.4616,-.4094;-1.046,1.808,-1.6779;2.9994,1.6385,-2.7802;2.7234,.4112,-1.8506;-.6623,-1.7579,1.5187;-2.8581,1.2911,.6079;-1.5822,.5335,2.8942;3.3099,-1.0521,-1.1557;1.1161,2.3225,.1271;-3.0439,-1.379,.0937;-.3975,.7544,-2.7118;-1.249,2.4045,-.8864;2.3432,1.2608,-2.1862; Gaussian 16 GINC-CIBELES2-019 LAMSABHI Optimization 9-agua-BF3/ CONF137 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:.4665,-1.2567,.7601;.0192,-.8454,-.5239;1.4788,-2.2315,.599;1.0374,-.1161,1.4053;-.4472,-2.5699,1.9862;-2.4711,1.169,1.5066;4.1073,-1.0301,-.6177;-1.967,1.9187,-.2373;-1.235,-.3178,2.5633;-3.0658,.3736,.3147;-.8085,1.0061,3.217;2.6622,-1.5544,-.6293;1.6752,2.12,-.647;1.1554,1.5149,.6702;-2.2128,-1.6616,.5248;-3.052,-1.7972,-.772;-.3813,-.0434,-2.1607;.549,.982,-2.7828;-.3493,2.4616,-.4094;-1.046,1.808,-1.6779;2.9994,1.6385,-2.7802;2.7234,.4112,-1.8506;-.6623,-1.7579,1.5187;-2.8581,1.2911,.6079;-1.5822,.5335,2.8942;3.3099,-1.0521,-1.1557;1.1161,2.3225,.1271;-3.0439,-1.379,.0937;-.3975,.7544,-2.7118;-1.249,2.4045,-.8864;2.3432,1.2608,-2.1862; Optimization 9-agua-BF3/ CONF137 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/CONF137/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 12 23 24 25 26 24 30 25 24 28 25 26 27 31 27 23 28 28 29 29 31 27 30 29 30 31 26 31 1.4205 1.4145 1.4294 1.4494 1.8662 1.8352 0.9613 0.986 1.7662 0.9622 1.3792 1.083 0.9771 0.9853 1.7667 0.9624 0.9741 0.9762 1.885 0.9741 1.8442 0.978 0.9615 0.9698 0.976 1.9113 1.5667 1.0199 1.6123 1.0117 0.9623 1.7228 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 24 3 27 23 2 29 29 1 1 5 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 13 13 13 18 18 21 1 1 1 1 1 1 3 6 12 13 15 17 18 20 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 12 25 26 31 28 29 31 30 5 15 15 8 10 10 9 11 11 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 18 21 22 21 22 22 108.7829 107.6205 109.1463 108.3847 112.2476 110.5351 106.4676 163.3576 168.735 160.9189 165.275 148.8199 157.1699 165.3912 111.8631 110.7679 119.6268 111.18 103.8054 112.1795 103.0769 119.4377 104.821 105.1078 119.226 115.4401 104.2979 106.4146 107.5935 103.9991 122.9574 106.1681 102.5251 100.3648 106.5194 109.2488 109.7219 102.8264 89.3529 124.524 104.5134 120.3139 109.9567 106.5175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 24 24 27 26 1 24 24 27 26 2 8 10 19 22 2 8 10 19 22 17 30 28 30 31 17 30 28 30 31 6 1 1 1 2 6 1 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9487 165.2209 173.3839 176.5739 170.0168 180.7597 172.1041 189.8144 177.0552 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 3 4 23 2 4 23 2 2 3 3 4 4 1 25 25 24 24 11 6 6 8 8 6 6 10 10 3 3 31 31 27 27 27 28 28 23 23 2 2 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 30 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 3 6 6 6 6 9 24 24 24 24 24 24 24 24 12 12 13 13 13 13 13 15 15 15 15 17 17 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 20 20 20 20 17 17 17 3 3 3 23 23 23 23 23 23 12 24 24 25 25 25 28 28 28 28 30 30 30 30 26 26 27 27 31 31 31 23 23 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 29 29 30 30 29 29 29 12 12 12 5 15 5 15 5 15 26 8 10 9 11 6 15 16 15 16 19 20 19 20 7 22 14 19 18 21 22 1 5 10 16 18 20 17 20 13 21 22 13 18 21 13 18 21 8 20 8 20 17 18 8 19 -115.9008 -1.0356 117.8035 48.6322 -68.1096 169.5238 136.1696 -0.0369 15.4876 -120.7189 -105.6513 118.1422 59.1843 -84.3798 36.4248 -4.5936 111.0408 125.6892 -37.5879 -154.7823 77.3802 -39.8142 8.4063 120.1168 -107.0257 4.6848 62.529 -70.9793 57.4686 -56.1257 40.3234 167.5448 -70.1431 -87.1724 140.4641 14.1374 145.1357 62.9745 -46.7037 -43.8913 61.0674 -42.4366 -172.9747 62.7837 -71.3252 -164.8061 61.8993 53.9711 -39.5097 -172.8044 138.5898 24.7531 29.2777 -84.559 58.3171 -48.194 -97.5895 18.5652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00022 0.00026 0.00047 0.00049 0.00054 0.00074 0.00090 0.00146 0.00260 0.00305 0.00342 0.00363 0.00390 0.00448 0.00465 0.00619 0.00633 0.00747 0.00817 0.00910 0.01008 0.01071 0.01087 0.01143 0.01154 0.01266 0.01339 0.01415 0.01540 0.01677 0.01905 0.01945 0.01995 0.02058 0.02214 0.02368 0.02487 0.02624 0.02698 0.02797 0.03149 0.03490 0.03832 0.03981 0.04357 0.04757 0.05233 0.05675 0.05879 0.06027 0.06321 0.06533 0.06775 0.07267 0.07983 0.09020 0.09469 0.10460 0.11398 0.12458 0.14272 0.18448 0.22398 0.24801 0.25854 0.28287 0.33869 0.34925 0.36062 0.37562 0.43145 0.44424 0.46001 0.46194 0.46674 0.47065 0.47974 0.48446 0.48878 0.51611 0.53918 0.53977 0.54015 0.54184 0.54224 0.82787 Angle between quadratic step and forces= 81.97 degrees. 1 2 3 0.00318412 0.00005351 0.00000002 0.00005523 0.00001016 0.00001016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.68435 2.67308 2.70118 2.73906 3.52658 3.46796 1.81660 1.86331 3.33766 1.81826 2.60640 2.04653 1.84641 1.86202 3.33849 1.81861 1.84084 1.84476 3.56222 1.84072 3.48504 1.84819 1.81688 1.83273 1.84443 3.61181 2.96067 1.92732 3.04678 1.91182 1.81854 3.25563 1.86983 1.89862 1.87833 1.90496 1.89167 1.95909 1.92920 1.85821 2.85113 2.94498 2.80856 2.88459 2.59740 2.74313 2.88662 1.95238 1.93326 2.08788 1.94046 1.81175 1.95790 1.79903 2.08458 1.82947 1.83448 2.08089 2.01481 1.82034 1.85729 1.87786 1.81513 2.14601 1.85298 1.78940 1.75170 1.85912 1.90675 1.91501 1.79466 1.55950 2.17335 1.82410 2.09987 1.91911 1.85908 3.11854 3.12324 2.88365 3.02612 3.08180 2.96735 3.15485 3.00378 3.31289 3.09020 -2.02285 -0.01807 2.05606 0.84879 -1.18874 2.95875 2.37661 -0.00064 0.27031 -2.10694 -1.84396 2.06197 1.03296 -1.47271 0.63573 -0.08017 1.93803 2.19369 -0.65603 -2.70146 1.35054 -0.69489 0.14672 2.09643 -1.86795 0.08177 1.09134 -1.23882 1.00302 -0.97958 0.70378 2.92421 -1.22423 -1.52145 2.45156 0.24674 2.53310 1.09911 -0.81513 -0.76605 1.06583 -0.74066 -3.01898 1.09578 -1.24486 -2.87641 1.08035 0.94197 -0.68958 -3.01601 2.41885 0.43202 0.51099 -1.47583 1.01782 -0.84114 -1.70326 0.32402 -0.00003 0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00075 0.00035 0.00028 0.00001 0.00927 -0.00382 0.00002 -0.00022 0.00238 -0.00001 0.00364 -0.00170 0.00003 -0.00008 0.00110 -0.00002 0.00015 -0.00004 0.00082 0.00010 0.00021 0.00001 -0.00000 -0.00019 0.00027 -0.00521 -0.00167 0.00038 -0.00118 0.00026 0.00001 -0.00028 0.00003 0.00052 0.00008 -0.00025 -0.00049 -0.00013 0.00027 0.00274 -0.00103 0.00484 -0.00148 0.00050 -0.01054 0.00524 0.00054 0.00010 0.00028 0.00169 -0.00102 -0.00002 0.00140 -0.00029 0.00070 0.00014 0.00029 0.00106 0.00063 0.00014 -0.00028 0.00032 -0.00090 -0.00071 -0.00019 -0.00010 0.00092 -0.00053 -0.00005 -0.00016 0.00028 0.00107 0.00147 -0.00122 -0.00093 -0.00044 -0.00004 0.00944 0.00049 0.00055 0.00129 -0.00020 0.00355 0.00085 -0.00126 -0.00036 0.00096 0.00058 0.00005 0.00338 0.00559 0.00547 0.00555 0.00786 0.00505 0.00745 0.00464 0.00797 0.00516 -0.02944 0.00501 0.00614 -0.00598 -0.00565 0.00072 -0.00191 -0.00068 -0.00271 -0.00148 0.00237 0.00278 0.00204 0.00245 0.02805 0.02581 0.00354 0.00323 -0.00412 -0.00368 -0.00384 0.00254 0.00034 -0.00029 -0.00180 0.00137 0.00168 -0.01046 -0.00966 0.00756 0.00535 0.00661 -0.00436 -0.00504 -0.00312 -0.00198 -0.00266 -0.00074 0.00055 0.00028 0.00022 -0.00006 0.00658 0.00650 -0.00212 -0.00211 -0.00073 0.00036 0.00028 0.00001 0.00929 -0.00384 0.00002 -0.00022 0.00238 -0.00001 0.00365 -0.00170 0.00003 -0.00008 0.00110 -0.00002 0.00013 -0.00004 0.00082 0.00010 0.00020 0.00001 -0.00000 -0.00018 0.00027 -0.00521 -0.00166 0.00039 -0.00118 0.00026 0.00001 -0.00029 0.00002 0.00052 0.00008 -0.00025 -0.00048 -0.00013 0.00027 0.00270 -0.00103 0.00483 -0.00149 0.00049 -0.01051 0.00523 0.00054 0.00010 0.00027 0.00169 -0.00102 -0.00002 0.00140 -0.00029 0.00070 0.00014 0.00032 0.00107 0.00057 0.00014 -0.00027 0.00032 -0.00091 -0.00071 -0.00019 -0.00007 0.00091 -0.00055 -0.00004 -0.00016 0.00028 0.00105 0.00147 -0.00122 -0.00092 -0.00045 -0.00004 0.00946 0.00049 0.00055 0.00129 -0.00023 0.00355 0.00084 -0.00126 -0.00036 0.00096 0.00058 0.00003 0.00337 0.00558 0.00546 0.00554 0.00786 0.00505 0.00745 0.00464 0.00797 0.00515 -0.02944 0.00501 0.00614 -0.00598 -0.00565 0.00072 -0.00191 -0.00068 -0.00271 -0.00147 0.00237 0.00278 0.00203 0.00245 0.02806 0.02582 0.00354 0.00323 -0.00412 -0.00367 -0.00383 0.00255 0.00034 -0.00029 -0.00179 0.00135 0.00168 -0.01046 -0.00966 0.00757 0.00536 0.00662 -0.00437 -0.00503 -0.00311 -0.00199 -0.00265 -0.00073 0.00055 0.00028 0.00021 -0.00006 0.00659 0.00649 -0.00213 -0.00211 2.68361 2.67343 2.70146 2.73907 3.53586 3.46412 1.81662 1.86309 3.34004 1.81825 2.61005 2.04484 1.84643 1.86194 3.33960 1.81859 1.84097 1.84472 3.56304 1.84082 3.48525 1.84820 1.81688 1.83255 1.84470 3.60660 2.95900 1.92770 3.04561 1.91208 1.81856 3.25533 1.86985 1.89914 1.87841 1.90472 1.89119 1.95897 1.92947 1.86091 2.85009 2.94981 2.80707 2.88509 2.58688 2.74837 2.88716 1.95248 1.93354 2.08957 1.93944 1.81172 1.95930 1.79874 2.08528 1.82961 1.83479 2.08196 2.01538 1.82048 1.85702 1.87818 1.81422 2.14530 1.85279 1.78933 1.75261 1.85857 1.90671 1.91485 1.79494 1.56056 2.17483 1.82288 2.09895 1.91866 1.85904 3.12800 3.12374 2.88420 3.02741 3.08157 2.97090 3.15570 3.00253 3.31253 3.09116 -2.02227 -0.01805 2.05943 0.85437 -1.18327 2.96429 2.38447 0.00440 0.27776 -2.10230 -1.83599 2.06712 1.00352 -1.46769 0.64187 -0.08615 1.93237 2.19441 -0.65794 -2.70214 1.34783 -0.69636 0.14908 2.09921 -1.86592 0.08421 1.11939 -1.21301 1.00655 -0.97634 0.69966 2.92053 -1.22806 -1.51889 2.45190 0.24646 2.53130 1.10047 -0.81346 -0.77650 1.05617 -0.73309 -3.01361 1.10240 -1.24923 -2.88144 1.07724 0.93998 -0.69223 -3.01674 2.41940 0.43230 0.51121 -1.47589 1.02442 -0.83466 -1.70539 0.32192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.012552 0.003227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.522474e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1106.6855363568 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) -0.0341706358 0.000000 1.420497 0.000000 1.414531 2.304920 0.000000 1.429403 2.300063 2.306406 0.000000 2.015627 3.080915 2.397571 2.926231 0.000000 3.882075 3.792328 5.290399 3.737857 4.278493 0.000000 3.899449 4.093436 3.135778 3.788433 5.467692 7.254280 0.000000 4.123059 3.415697 5.458631 3.983102 5.234621 1.963995 6.762966 0.000000 2.651083 3.373726 3.858148 2.558460 2.454747 2.203431 6.258366 3.658014 0.000000 3.915712 3.421372 5.245952 4.273793 4.279582 1.551391 7.368389 1.974665 2.980921 0.000000 3.575231 4.255253 4.750506 2.819434 3.799118 2.390904 6.558713 3.755964 1.536843 3.730779 0.000000 2.615429 2.738564 1.835167 2.974574 4.188206 6.191119 1.537304 5.800496 5.187542 6.117046 5.778943 0.000000 3.852651 3.398685 4.530585 3.101405 5.782187 4.768054 3.979821 3.670726 4.971745 5.143124 4.726537 3.804648 0.000000 2.857335 2.878839 3.760958 1.792871 4.581025 3.737717 4.104852 3.276575 3.557587 4.387137 3.256039 3.657835 1.539949 0.000000 2.719861 2.597577 3.736037 3.705066 2.465361 3.007092 6.453535 3.668701 2.630090 2.216650 4.041842 5.010925 5.548853 4.632008 0.000000 3.875497 3.224870 4.753614 4.928545 3.871716 3.785217 7.202016 3.907812 4.076155 2.427661 5.366999 5.721226 6.140595 5.545487 1.550675 0.000000 3.274385 1.866184 3.982881 3.838495 4.856363 4.391604 4.847871 3.172357 4.808368 3.675324 5.495789 3.727073 3.346747 3.578220 3.631071 3.483824 0.000000 4.191706 2.953410 4.756832 4.357085 6.029233 5.249224 4.625793 3.699589 5.783832 4.799045 6.151484 3.941640 2.669276 3.546114 5.055263 4.973337 1.517826 0.000000 3.982332 3.329419 5.136516 3.443941 5.573570 3.137475 5.665442 1.715016 4.164901 3.501883 3.934477 5.024539 2.066874 2.079894 4.620142 5.057034 3.056674 2.937546 0.000000 4.198080 3.083317 5.279814 4.189169 5.740254 3.546856 5.977966 1.713426 4.747922 3.179211 4.965872 5.114339 2.926677 3.232020 4.272128 4.223976 2.025516 2.108795 1.588025 0.000000 5.227963 4.488060 5.357995 4.944297 7.232478 6.965871 3.609034 5.586602 7.092982 6.925666 7.132064 3.864515 2.556502 3.914201 6.998609 7.242716 3.826462 2.536893 4.184757 4.196364 0.000000 3.832948 3.263790 3.812288 3.704241 5.801835 6.231218 2.347883 5.184150 5.973557 6.180996 6.205572 2.314910 2.338227 3.167250 5.857055 6.276648 3.153086 2.433725 3.965232 4.023644 1.564151 0.000000 1.449447 2.338651 2.377880 2.365928 0.961305 3.440761 5.276716 4.278251 1.869040 3.430687 3.247403 3.963342 5.019232 3.838672 1.844204 3.310578 4.068969 5.241870 4.649750 4.804334 6.589740 5.246020 0.000000 4.191300 3.758182 5.587206 4.217944 4.755966 0.986023 7.443608 1.379247 3.007723 0.985339 3.330080 6.332569 4.776281 4.020188 3.023478 3.388124 3.947247 4.816681 2.949402 2.962402 6.775721 6.162133 3.866206 0.000000 3.457766 4.018543 4.720411 3.082402 3.426916 1.766213 6.866510 3.445730 0.977077 2.979986 0.962366 5.898247 5.066315 3.661055 3.290896 4.586288 5.227504 6.080365 4.018844 4.776608 7.376342 6.408295 2.826461 2.725601 0.000000 3.434761 3.357268 2.797010 3.549519 5.127567 6.741033 0.962181 6.124959 5.918372 6.696588 6.349686 0.974130 3.604588 3.816489 5.804837 6.416945 3.956300 3.795745 5.127694 5.237103 3.158251 1.722803 4.840420 6.829750 6.545894 0.000000 3.692377 3.415089 4.592743 2.754435 5.462262 4.012662 4.554415 3.130710 4.293473 4.617514 3.870959 4.241858 0.976204 0.974065 5.206978 5.929087 3.615804 3.253667 1.566717 2.863180 3.530909 3.185640 4.663651 4.133898 4.258850 4.224565 0.000000 3.575204 3.169977 4.630023 4.469111 3.426781 2.969332 7.195055 3.484879 3.240024 1.766654 4.521229 5.754485 5.921349 5.132410 0.978021 0.961453 3.735758 5.172761 4.718550 4.157811 7.340782 6.344118 2.801157 2.725543 3.692909 6.483811 5.568554 0.000000 4.104291 2.742284 4.837125 4.446045 5.755450 4.718732 5.278588 3.153089 5.447758 4.052706 5.948379 4.362292 3.228684 3.798410 4.428084 4.161728 0.969839 0.976032 2.866690 1.612289 3.510771 3.255727 4.927422 4.166900 5.734063 4.407959 3.579050 4.407505 0.000000 4.365521 3.507293 5.580237 4.102770 5.799922 2.957404 6.368566 1.082980 4.394457 2.977882 4.357442 5.571018 2.947753 2.999222 4.410550 4.573626 2.892920 2.975300 1.019891 1.011693 4.714034 4.547846 4.842971 2.462072 4.231338 5.727486 2.574386 4.300861 2.603807 0.000000 4.305886 3.549744 4.549813 4.061969 6.314275 6.068158 3.289461 4.775864 6.152515 6.024838 6.260400 3.232808 1.885045 3.103951 6.053673 6.360824 3.020687 1.911288 3.442177 3.470553 0.962332 0.989470 5.645569 5.904362 6.461254 2.710346 2.825691 6.417806 2.836253 3.987639 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:.0043,-1.5854,-.0337;.2499,-.4775,-.8882;.942,-2.6032,-.3266;.2169,-1.15,1.3111;-1.4237,-2.9886,-.2672;-2.8626,.9015,.7827;3.8594,-1.8119,.5073;-1.5539,2.227,.16;-2.336,-1.2059,1.1525;-2.8208,1.026,-.7631;-2.2491,-.5821,2.5544;2.5906,-1.7977,-.3605;1.8299,1.498,1.3817;.719,.5071,1.7761;-2.2298,-.9912,-1.4666;-2.3337,-.204,-2.7986;.7183,1.1095,-1.7511;1.8591,1.9732,-1.2448;-.0444,2.2673,.9731;-.0508,2.576,-.5846;4.0132,1.7684,.0795;3.2885,.3906,-.0721;-1.3632,-2.0306,-.2138;-2.7594,1.5643,.06;-2.7789,-.5732,1.7511;3.4251,-1.3222,-.1979;.9697,1.4462,1.8402;-2.738,-.2967,-1.9312;.9927,2.0377,-1.6895;-.5987,2.7289,.252;3.1415,1.3632,.0344; 0.5536302 0.4260299 0.3332883 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= 1.25D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99126376320 -1012.99126376 1 1.009881086867e+03 -4.615205293232e+03 1.485681576881e+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= 860000000 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 82.49% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.33D+01 9.66D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.69D+00 1.96D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.30D-02 1.73D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.04D-04 1.21D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D-07 3.40D-05. 71 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.62D-10 1.02D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-13 3.43D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.22D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.614 0.340 92.822 0.485 -0.560 87.410 110.108 0.679 111.039 1.067 -0.972 108.248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9888.300S Wed Mar 13 09:32:45 2024 -24.65604 -24.65381 -24.65281 -19.17827 -19.16014 -19.15383 -19.14349 -19.14160 -19.13951 -19.13822 -19.13720 -19.13580 -6.86773 -1.21044 -1.16755 -1.16444 -1.08603 -1.05343 -1.04031 -1.03855 -1.03418 -1.02834 -1.02566 -1.02526 -1.01389 -0.59539 -0.58677 -0.57612 -0.57405 -0.56515 -0.55978 -0.55562 -0.55083 -0.54865 -0.54152 -0.53639 -0.51007 -0.50771 -0.46462 -0.45603 -0.44653 -0.43706 -0.43362 -0.42403 -0.42030 -0.41207 -0.40862 -0.40412 -0.39871 -0.39385 -0.38921 -0.38083 -0.37026 -0.35809 -0.34685 -0.34486 -0.34060 -0.33937 -0.33690 -0.33137 -0.32587 -0.02301 -0.00722 0.00984 0.01382 0.02971 0.05487 0.06717 0.07440 0.07654 0.08400 0.09515 0.11389 0.11806 0.12295 0.12842 0.12972 0.13298 0.13760 0.14376 0.14939 0.15283 0.15882 0.16412 0.16787 0.17247 0.17818 0.18365 0.19498 0.19712 0.19960 0.20353 0.21166 0.21597 0.22098 0.22406 0.22727 0.23003 0.23689 0.23961 0.24333 0.24939 0.25213 0.25888 0.26552 0.26867 0.26996 0.27966 0.28202 0.29200 0.29396 0.29774 0.30091 0.31229 0.32002 0.32409 0.33209 0.34027 0.34392 0.35123 0.36252 0.37540 0.39398 0.40565 0.41060 0.42031 0.43429 0.44175 0.45823 0.46565 0.46935 0.47684 0.49046 0.49793 0.50691 0.51889 0.52718 0.53022 0.53297 0.53982 0.56794 0.57540 0.58154 0.58827 0.58978 0.59831 0.60413 0.61449 0.61836 0.62899 0.63631 0.64534 0.64631 0.66143 0.67409 0.71580 0.78193 0.91436 0.92670 0.94359 0.95101 0.95845 0.96825 0.97230 0.97618 0.98535 0.98969 0.99983 1.00520 1.01447 1.02169 1.02517 1.03326 1.04145 1.05090 1.05852 1.07027 1.07187 1.07741 1.08737 1.09144 1.10276 1.11686 1.13701 1.14999 1.17532 1.20409 1.23347 1.23832 1.24209 1.25836 1.27001 1.27261 1.29495 1.31119 1.31573 1.32051 1.32655 1.34409 1.35333 1.36185 1.36682 1.37841 1.38517 1.38903 1.41005 1.41528 1.42617 1.43861 1.44602 1.45885 1.46199 1.46653 1.48420 1.49786 1.50128 1.50968 1.51658 1.53072 1.54155 1.54523 1.58069 1.58624 1.59487 1.60694 1.63110 1.63865 1.65619 1.65936 1.67590 1.69013 1.69754 1.70291 1.72412 1.74539 1.76757 1.77533 1.77965 1.80450 1.81608 1.84732 1.85691 1.98422 2.01432 2.01860 2.03517 2.04699 2.05745 2.07990 2.12791 2.16241 2.17415 2.20802 2.21168 2.23617 2.24331 2.26449 2.27100 2.29198 2.30322 2.33437 2.34682 2.36365 2.37899 2.43898 2.44780 2.45102 2.47642 2.48895 2.50473 2.54498 2.63841 2.65334 2.67176 2.67529 2.68462 2.69125 2.70064 2.72151 2.73568 2.75561 2.76161 2.83364 2.87485 2.95401 3.04096 3.06224 3.08801 3.09223 3.10895 3.10936 3.11502 3.11817 3.13320 3.13548 3.13966 3.14242 3.15540 3.16257 3.17849 3.20657 3.26599 3.27821 3.29143 3.29381 3.30578 3.31719 3.32333 3.33079 3.34892 3.35842 3.52909 3.54158 3.65913 3.67057 3.67283 3.69515 3.70505 3.71857 3.72786 3.77550 3.79976 3.80796 3.81431 3.83125 3.85143 3.85486 3.86677 3.87601 3.88112 3.88955 3.89111 3.90013 3.91225 3.92304 3.93098 3.94050 3.95173 3.96781 4.09176 4.21464 4.21845 4.34794 4.65344 4.70975 4.96322 4.96606 4.97765 4.98561 5.00029 5.01688 5.04629 5.07230 5.17500 5.32578 5.36660 5.37446 5.38777 5.40260 5.40984 5.42014 5.47412 5.56961 5.61771 5.62250 5.63539 5.64087 5.64543 5.67438 5.69313 5.69938 5.84115 6.31690 6.39187 6.41861 6.43526 6.47363 6.50383 6.57164 6.64791 6.69311 14.56239 49.85656 49.87000 49.87658 49.88511 49.89045 49.92165 49.94215 49.95092 49.96144 66.83750 66.84934 66.85835 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 1.105414 -0.516957 -0.404506 -0.465172 0.318550 0.395253 0.272140 0.543598 0.354413 0.390700 0.266432 0.319496 0.336700 0.293637 0.361023 0.262826 0.270793 0.327727 0.413821 0.410003 0.306222 0.430803 -0.882422 -0.708326 -0.613907 -0.613862 -0.590895 -0.624405 -0.533466 -0.659553 -0.766078 -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 1.105414 -0.516957 -0.404506 -0.465172 -0.563873 0.077627 0.006938 -0.022225 0.039441 -0.000557 0.065054 0.707870 -0.029053 -0.00000 1.63120318e+00 -5.44168055e-01 8.42433622e-02 9.76136720e+01 3.40198991e-01 9.28224132e+01 4.84503793e-01 -5.60301603e-01 8.74095990e+01 -4.2503 -3.6752 -0.0013 -0.0008 0.0005 3.2731 22.9563 29.8959 43.5263 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 22.9231 29.8925 43.5139 45.2971 63.9783 67.9850 77.5593 83.2345 91.0292 99.0652 106.6928 143.7446 147.6663 171.5221 173.5701 179.6690 197.7361 206.1926 215.6950 224.9350 228.8113 242.2806 271.9106 282.0776 297.2984 308.0931 316.8373 337.6193 349.7679 376.9244 378.4269 393.7510 432.6502 435.7812 469.7430 485.9170 503.1722 508.1741 518.1325 578.1244 591.4446 631.7288 660.4369 680.4558 686.1854 716.6347 756.3985 799.7601 815.3957 819.9881 853.1001 877.8163 893.7904 964.5882 987.9003 1064.1646 1083.9593 1086.3686 1163.2725 1394.8133 1638.4358 1658.3841 1664.9175 1678.7316 1707.8667 1721.4193 1737.8294 1810.6231 1836.0750 1879.0640 2798.7131 3012.9840 3345.7624 3413.3985 3440.1045 3561.7992 3594.6629 3599.4934 3634.1365 3656.2096 3672.2086 3756.9181 3873.8232 3875.3070 3879.5504 3880.9591 3887.2731 6.0036 8.0710 7.4412 6.8243 4.8518 4.8410 6.5353 5.0192 6.5803 5.9891 6.2717 4.8352 5.5486 4.0805 6.3052 6.3725 1.2206 6.0520 4.5536 5.0572 1.8738 2.3699 1.3246 3.3633 4.9316 1.2657 2.0974 6.1179 2.8066 1.1611 2.2900 1.1823 1.3709 2.1015 1.9314 2.3700 1.3846 2.7638 6.6512 1.0575 1.0949 1.0330 1.0528 1.0878 1.0757 1.3110 5.2495 1.0590 1.0587 1.0887 1.0904 1.2608 1.0818 1.6550 7.8246 1.2662 3.6670 1.0439 1.9747 1.0976 1.0778 1.0813 1.0754 1.0726 1.0720 1.0687 1.0623 1.0290 1.0418 1.1580 1.0953 1.0469 1.0649 1.0831 1.0481 1.0629 1.0595 1.0585 1.0552 1.0598 1.0726 1.0674 1.0666 1.0677 1.0689 1.0671 1.0689 0.0019 0.0042 0.0083 0.0082 0.0117 0.0132 0.0232 0.0205 0.0321 0.0346 0.0421 0.0589 0.0713 0.0707 0.1119 0.1212 0.0281 0.1516 0.1248 0.1508 0.0578 0.0820 0.0577 0.1577 0.2568 0.0708 0.1241 0.4109 0.2023 0.0972 0.1932 0.1080 0.1512 0.2351 0.2511 0.3297 0.2065 0.4205 1.0520 0.2082 0.2257 0.2429 0.2705 0.2967 0.2984 0.3967 1.7696 0.3991 0.4147 0.4313 0.4675 0.5724 0.5092 0.9073 4.4992 0.8448 2.5386 0.7258 1.5744 1.2581 1.7047 1.7521 1.7563 1.7809 1.8422 1.8659 1.8903 1.9875 2.0693 2.4089 5.0547 5.5994 7.0234 7.4354 7.3080 7.9449 8.0660 8.0802 8.2109 8.3473 8.5221 8.8768 9.4308 9.4475 9.4785 9.4693 9.5164 2.8841 1.5759 5.4796 1.0264 14.8322 12.3572 0.4502 2.7218 0.9829 1.0039 2.1332 11.2276 2.6781 4.7282 4.3282 5.6721 78.0458 5.1399 92.0717 36.2571 157.1298 32.3949 70.4223 9.4057 21.3865 44.7162 31.5203 65.7712 5.9737 25.8407 7.5134 28.2059 30.9251 141.9565 41.2094 57.2765 2.4621 51.4115 26.4137 58.7345 93.5016 2.1505 33.1460 204.4484 116.8228 78.0286 9.4188 126.4063 26.5623 94.6720 127.8979 227.4022 266.0711 258.9053 322.2688 200.0794 241.7967 21.0877 363.6454 365.4453 11.2031 70.0753 87.6353 103.1702 27.6749 77.5602 243.9835 164.9021 119.7784 3058.6847 1253.1225 1046.7277 825.9549 471.1701 674.2709 686.8546 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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/ CONF137 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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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:.0043,-1.5854,-.0337;.2499,-.4775,-.8882;.942,-2.6032,-.3266;.2169,-1.15,1.3111;-1.4237,-2.9886,-.2672;-2.8626,.9015,.7827;3.8594,-1.8119,.5073;-1.5539,2.227,.16;-2.336,-1.2059,1.1525;-2.8208,1.026,-.7631;-2.2491,-.5821,2.5544;2.5906,-1.7977,-.3605;1.8299,1.498,1.3817;.719,.5071,1.7761;-2.2298,-.9912,-1.4666;-2.3337,-.204,-2.7986;.7183,1.1095,-1.7511;1.8591,1.9732,-1.2448;-.0444,2.2673,.9731;-.0508,2.576,-.5846;4.0132,1.7684,.0795;3.2885,.3906,-.0721;-1.3632,-2.0306,-.2138;-2.7594,1.5643,.06;-2.7789,-.5732,1.7511;3.4251,-1.3222,-.1979;.9697,1.4462,1.8402;-2.738,-.2967,-1.9312;.9927,2.0377,-1.6895;-.5987,2.7289,.252;3.1415,1.3632,.0344; 0.5536302 0.4260299 0.3332883 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= 1.25D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99126376324 -1012.99126376 1 1.009881092653e+03 -4.615205294266e+03 1.485681572128e+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. PT91.900S Wed Mar 13 09:32:57 2024 -24.65604 -24.65381 -24.65281 -19.17827 -19.16014 -19.15383 -19.14349 -19.14160 -19.13951 -19.13822 -19.13720 -19.13581 -6.86773 -1.21044 -1.16755 -1.16444 -1.08603 -1.05343 -1.04031 -1.03855 -1.03418 -1.02834 -1.02566 -1.02526 -1.01389 -0.59539 -0.58677 -0.57612 -0.57405 -0.56515 -0.55978 -0.55562 -0.55083 -0.54865 -0.54152 -0.53639 -0.51007 -0.50771 -0.46462 -0.45603 -0.44653 -0.43706 -0.43362 -0.42403 -0.42030 -0.41207 -0.40862 -0.40412 -0.39871 -0.39385 -0.38921 -0.38083 -0.37026 -0.35809 -0.34685 -0.34486 -0.34060 -0.33937 -0.33690 -0.33137 -0.32587 -0.02301 -0.00722 0.00984 0.01382 0.02971 0.05487 0.06717 0.07440 0.07654 0.08400 0.09515 0.11389 0.11806 0.12295 0.12842 0.12972 0.13298 0.13760 0.14376 0.14939 0.15283 0.15882 0.16412 0.16787 0.17247 0.17818 0.18365 0.19498 0.19712 0.19960 0.20353 0.21166 0.21597 0.22098 0.22406 0.22727 0.23003 0.23689 0.23961 0.24333 0.24939 0.25213 0.25888 0.26552 0.26867 0.26996 0.27966 0.28202 0.29200 0.29396 0.29774 0.30091 0.31229 0.32002 0.32409 0.33209 0.34027 0.34392 0.35123 0.36252 0.37540 0.39398 0.40565 0.41060 0.42031 0.43429 0.44175 0.45823 0.46565 0.46935 0.47684 0.49046 0.49793 0.50691 0.51889 0.52718 0.53022 0.53297 0.53982 0.56794 0.57540 0.58154 0.58827 0.58978 0.59831 0.60413 0.61449 0.61836 0.62899 0.63631 0.64534 0.64631 0.66143 0.67409 0.71580 0.78193 0.91436 0.92670 0.94359 0.95101 0.95845 0.96825 0.97230 0.97618 0.98535 0.98969 0.99983 1.00520 1.01447 1.02169 1.02517 1.03326 1.04145 1.05090 1.05852 1.07027 1.07187 1.07741 1.08737 1.09144 1.10276 1.11686 1.13701 1.14999 1.17532 1.20409 1.23347 1.23832 1.24209 1.25836 1.27001 1.27261 1.29495 1.31119 1.31573 1.32051 1.32655 1.34409 1.35333 1.36185 1.36682 1.37841 1.38517 1.38903 1.41005 1.41528 1.42617 1.43861 1.44602 1.45885 1.46199 1.46653 1.48420 1.49786 1.50128 1.50968 1.51658 1.53072 1.54155 1.54523 1.58069 1.58624 1.59487 1.60694 1.63110 1.63865 1.65619 1.65936 1.67590 1.69013 1.69754 1.70291 1.72412 1.74539 1.76757 1.77533 1.77965 1.80450 1.81608 1.84732 1.85691 1.98422 2.01432 2.01860 2.03517 2.04699 2.05745 2.07990 2.12791 2.16241 2.17415 2.20802 2.21168 2.23617 2.24331 2.26449 2.27100 2.29198 2.30322 2.33437 2.34682 2.36365 2.37899 2.43898 2.44780 2.45102 2.47642 2.48895 2.50473 2.54498 2.63841 2.65334 2.67176 2.67529 2.68462 2.69125 2.70064 2.72151 2.73568 2.75561 2.76161 2.83364 2.87485 2.95401 3.04096 3.06224 3.08801 3.09223 3.10895 3.10936 3.11502 3.11817 3.13320 3.13548 3.13966 3.14242 3.15540 3.16257 3.17849 3.20657 3.26599 3.27821 3.29143 3.29381 3.30578 3.31719 3.32333 3.33079 3.34892 3.35842 3.52909 3.54158 3.65913 3.67057 3.67283 3.69515 3.70505 3.71857 3.72786 3.77550 3.79976 3.80796 3.81431 3.83125 3.85143 3.85486 3.86677 3.87601 3.88112 3.88955 3.89111 3.90013 3.91225 3.92304 3.93098 3.94050 3.95173 3.96781 4.09176 4.21464 4.21845 4.34794 4.65344 4.70975 4.96322 4.96606 4.97765 4.98561 5.00029 5.01688 5.04629 5.07230 5.17500 5.32578 5.36660 5.37446 5.38777 5.40260 5.40984 5.42014 5.47412 5.56961 5.61771 5.62250 5.63539 5.64087 5.64543 5.67438 5.69313 5.69938 5.84115 6.31690 6.39187 6.41861 6.43526 6.47363 6.50383 6.57164 6.64791 6.69311 14.56239 49.85656 49.87000 49.87658 49.88511 49.89045 49.92165 49.94215 49.95092 49.96144 66.83750 66.84934 66.85835 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 1.105414 -0.516957 -0.404506 -0.465172 0.318550 0.395253 0.272140 0.543598 0.354413 0.390700 0.266432 0.319496 0.336700 0.293637 0.361023 0.262826 0.270792 0.327727 0.413822 0.410003 0.306222 0.430803 -0.882422 -0.708326 -0.613907 -0.613862 -0.590895 -0.624406 -0.533466 -0.659553 -0.766079 -0.00000 4.1461 -1.3831 0.2141 4.3760 -77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618 2.5342 -2.1585 -0.3758 7.1085 5.9165 -1.2618 149.2295 -43.3443 -9.9310 13.0282 4.1040 18.9344 -17.7322 -15.5555 4.3818 -7.4141 -1975.9222 -1386.6664 -635.1351 69.4532 97.8723 82.1075 0.8823 12.4357 -1.2005 -498.3332 -480.0419 -385.9795 -32.9339 30.2291 -28.2080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-019 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF137 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9912638 RMSD=1.549e-09 Dipole=1.6199733,-0.3529074,-0.4638799 Quadrupole=1.6373853,-1.6980312,0.0606459,6.2287347,-0.3228577,-3.0945611 PG=C01 [X(B1F3H18O9)] 0 0.4664726152 -1.2566972211 0.7601006589 0 0.0191566263 -0.8453835247 -0.5238541152 0 1.4787896155 -2.231465564 0.599045445 0 1.0374435024 -0.1161133423 1.4052770416 0 -0.4472178526 -2.5699048679 1.9862365947 0 -2.4710896463 1.1689967278 1.5065890276 0 4.1073450932 -1.0301060384 -0.6177273839 0 -1.9669965393 1.9186837819 -0.2372960067 0 -1.2349889281 -0.3177602262 2.563338304 0 -3.0657513027 0.3735924952 0.3147318173 0 -0.8084659428 1.0061217004 3.2170207351 0 2.6622484017 -1.5543817669 -0.6292945002 0 1.6752351125 2.1199662819 -0.6470097807 0 1.1553922679 1.5148865576 0.6702169848 0 -2.212777502 -1.6615562937 0.5248307627 0 -3.0520409305 -1.7971933284 -0.7720240111 0 -0.3812687041 -0.0434390095 -2.1606759653 0 0.5489620483 0.9819668613 -2.7827764003 0 -0.3493120281 2.461603027 -0.4093908358 0 -1.046036435 1.8079786722 -1.6779226661 0 2.9994281562 1.6384993929 -2.7801770336 0 2.7234264876 0.4111837776 -1.8506129727 0 -0.6623032653 -1.757943815 1.5187265948 0 -2.8580780257 1.291086307 0.6079368121 0 -1.5821509564 0.5335250613 2.8942025702 0 3.3099385319 -1.0520992054 -1.1557345398 0 1.1160919645 2.322547449 0.1271306561 0 -3.0439438934 -1.3790440834 0.09369982 0 -0.3975176885 0.7544201415 -2.7118056439 0 -1.2489764982 2.40446509 -0.8863788633 0 2.3432147157 1.2608189625 -2.1861861063 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:.4665,-1.2567,.7601;.0192,-.8454,-.5239;1.4788,-2.2315,.599;1.0374,-.1161,1.4053;-.4472,-2.5699,1.9862;-2.4711,1.169,1.5066;4.1073,-1.0301,-.6177;-1.967,1.9187,-.2373;-1.235,-.3178,2.5633;-3.0658,.3736,.3147;-.8085,1.0061,3.217;2.6622,-1.5544,-.6293;1.6752,2.12,-.647;1.1554,1.5149,.6702;-2.2128,-1.6616,.5248;-3.052,-1.7972,-.772;-.3813,-.0434,-2.1607;.549,.982,-2.7828;-.3493,2.4616,-.4094;-1.046,1.808,-1.6779;2.9994,1.6385,-2.7802;2.7234,.4112,-1.8506;-.6623,-1.7579,1.5187;-2.8581,1.2911,.6079;-1.5822,.5335,2.8942;3.3099,-1.0521,-1.1557;1.1161,2.3225,.1271;-3.0439,-1.379,.0937;-.3975,.7544,-2.7118;-1.249,2.4045,-.8864;2.3432,1.2608,-2.1862; 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/ CONF137 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 1106.6855363568 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) -0.0341706358 0.000000 1.420497 0.000000 1.414531 2.304920 0.000000 1.429403 2.300063 2.306406 0.000000 2.015627 3.080915 2.397571 2.926231 0.000000 3.882075 3.792328 5.290399 3.737857 4.278493 0.000000 3.899449 4.093436 3.135778 3.788433 5.467692 7.254280 0.000000 4.123059 3.415697 5.458631 3.983102 5.234621 1.963995 6.762966 0.000000 2.651083 3.373726 3.858148 2.558460 2.454747 2.203431 6.258366 3.658014 0.000000 3.915712 3.421372 5.245952 4.273793 4.279582 1.551391 7.368389 1.974665 2.980921 0.000000 3.575231 4.255253 4.750506 2.819434 3.799118 2.390904 6.558713 3.755964 1.536843 3.730779 0.000000 2.615429 2.738564 1.835167 2.974574 4.188206 6.191119 1.537304 5.800496 5.187542 6.117046 5.778943 0.000000 3.852651 3.398685 4.530585 3.101405 5.782187 4.768054 3.979821 3.670726 4.971745 5.143124 4.726537 3.804648 0.000000 2.857335 2.878839 3.760958 1.792871 4.581025 3.737717 4.104852 3.276575 3.557587 4.387137 3.256039 3.657835 1.539949 0.000000 2.719861 2.597577 3.736037 3.705066 2.465361 3.007092 6.453535 3.668701 2.630090 2.216650 4.041842 5.010925 5.548853 4.632008 0.000000 3.875497 3.224870 4.753614 4.928545 3.871716 3.785217 7.202016 3.907812 4.076155 2.427661 5.366999 5.721226 6.140595 5.545487 1.550675 0.000000 3.274385 1.866184 3.982881 3.838495 4.856363 4.391604 4.847871 3.172357 4.808368 3.675324 5.495789 3.727073 3.346747 3.578220 3.631071 3.483824 0.000000 4.191706 2.953410 4.756832 4.357085 6.029233 5.249224 4.625793 3.699589 5.783832 4.799045 6.151484 3.941640 2.669276 3.546114 5.055263 4.973337 1.517826 0.000000 3.982332 3.329419 5.136516 3.443941 5.573570 3.137475 5.665442 1.715016 4.164901 3.501883 3.934477 5.024539 2.066874 2.079894 4.620142 5.057034 3.056674 2.937546 0.000000 4.198080 3.083317 5.279814 4.189169 5.740254 3.546856 5.977966 1.713426 4.747922 3.179211 4.965872 5.114339 2.926677 3.232020 4.272128 4.223976 2.025516 2.108795 1.588025 0.000000 5.227963 4.488060 5.357995 4.944297 7.232478 6.965871 3.609034 5.586602 7.092982 6.925666 7.132064 3.864515 2.556502 3.914201 6.998609 7.242716 3.826462 2.536893 4.184757 4.196364 0.000000 3.832948 3.263790 3.812288 3.704241 5.801835 6.231218 2.347883 5.184150 5.973557 6.180996 6.205572 2.314910 2.338227 3.167250 5.857055 6.276648 3.153086 2.433725 3.965232 4.023644 1.564151 0.000000 1.449447 2.338651 2.377880 2.365928 0.961305 3.440761 5.276716 4.278251 1.869040 3.430687 3.247403 3.963342 5.019232 3.838672 1.844204 3.310578 4.068969 5.241870 4.649750 4.804334 6.589740 5.246020 0.000000 4.191300 3.758182 5.587206 4.217944 4.755966 0.986023 7.443608 1.379247 3.007723 0.985339 3.330080 6.332569 4.776281 4.020188 3.023478 3.388124 3.947247 4.816681 2.949402 2.962402 6.775721 6.162133 3.866206 0.000000 3.457766 4.018543 4.720411 3.082402 3.426916 1.766213 6.866510 3.445730 0.977077 2.979986 0.962366 5.898247 5.066315 3.661055 3.290896 4.586288 5.227504 6.080365 4.018844 4.776608 7.376342 6.408295 2.826461 2.725601 0.000000 3.434761 3.357268 2.797010 3.549519 5.127567 6.741033 0.962181 6.124959 5.918372 6.696588 6.349686 0.974130 3.604588 3.816489 5.804837 6.416945 3.956300 3.795745 5.127694 5.237103 3.158251 1.722803 4.840420 6.829750 6.545894 0.000000 3.692377 3.415089 4.592743 2.754435 5.462262 4.012662 4.554415 3.130710 4.293473 4.617514 3.870959 4.241858 0.976204 0.974065 5.206978 5.929087 3.615804 3.253667 1.566717 2.863180 3.530909 3.185640 4.663651 4.133898 4.258850 4.224565 0.000000 3.575204 3.169977 4.630023 4.469111 3.426781 2.969332 7.195055 3.484879 3.240024 1.766654 4.521229 5.754485 5.921349 5.132410 0.978021 0.961453 3.735758 5.172761 4.718550 4.157811 7.340782 6.344118 2.801157 2.725543 3.692909 6.483811 5.568554 0.000000 4.104291 2.742284 4.837125 4.446045 5.755450 4.718732 5.278588 3.153089 5.447758 4.052706 5.948379 4.362292 3.228684 3.798410 4.428084 4.161728 0.969839 0.976032 2.866690 1.612289 3.510771 3.255727 4.927422 4.166900 5.734063 4.407959 3.579050 4.407505 0.000000 4.365521 3.507293 5.580237 4.102770 5.799922 2.957404 6.368566 1.082980 4.394457 2.977882 4.357442 5.571018 2.947753 2.999222 4.410550 4.573626 2.892920 2.975300 1.019891 1.011693 4.714034 4.547846 4.842971 2.462072 4.231338 5.727486 2.574386 4.300861 2.603807 0.000000 4.305886 3.549744 4.549813 4.061969 6.314275 6.068158 3.289461 4.775864 6.152515 6.024838 6.260400 3.232808 1.885045 3.103951 6.053673 6.360824 3.020687 1.911288 3.442177 3.470553 0.962332 0.989470 5.645569 5.904362 6.461254 2.710346 2.825691 6.417806 2.836253 3.987639 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:.0043,-1.5854,-.0337;.2499,-.4775,-.8882;.942,-2.6032,-.3266;.2169,-1.15,1.3111;-1.4237,-2.9886,-.2672;-2.8626,.9015,.7827;3.8594,-1.8119,.5073;-1.5539,2.227,.16;-2.336,-1.2059,1.1525;-2.8208,1.026,-.7631;-2.2491,-.5821,2.5544;2.5906,-1.7977,-.3605;1.8299,1.498,1.3817;.719,.5071,1.7761;-2.2298,-.9912,-1.4666;-2.3337,-.204,-2.7986;.7183,1.1095,-1.7511;1.8591,1.9732,-1.2448;-.0444,2.2673,.9731;-.0508,2.576,-.5846;4.0132,1.7684,.0795;3.2885,.3906,-.0721;-1.3632,-2.0306,-.2138;-2.7594,1.5643,.06;-2.7789,-.5732,1.7511;3.4251,-1.3222,-.1979;.9697,1.4462,1.8402;-2.738,-.2967,-1.9312;.9927,2.0377,-1.6895;-.5987,2.7289,.252;3.1415,1.3632,.0344; 0.5536302 0.4260299 0.3332883 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= 1.25D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99126376324 -1012.99126376 1 1.009881092653e+03 -4.615205294266e+03 1.485681572128e+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. PT3916.900S Wed Mar 13 09:42:16 2024 -24.65604 -24.65381 -24.65281 -19.17827 -19.16014 -19.15383 -19.14349 -19.14160 -19.13951 -19.13822 -19.13720 -19.13581 -6.86773 -1.21044 -1.16755 -1.16444 -1.08603 -1.05343 -1.04031 -1.03855 -1.03418 -1.02834 -1.02566 -1.02526 -1.01389 -0.59539 -0.58677 -0.57612 -0.57405 -0.56515 -0.55978 -0.55562 -0.55083 -0.54865 -0.54152 -0.53639 -0.51007 -0.50771 -0.46462 -0.45603 -0.44653 -0.43706 -0.43362 -0.42403 -0.42030 -0.41207 -0.40862 -0.40412 -0.39871 -0.39385 -0.38921 -0.38083 -0.37026 -0.35809 -0.34685 -0.34486 -0.34060 -0.33937 -0.33690 -0.33137 -0.32587 -0.02301 -0.00722 0.00984 0.01382 0.02971 0.05487 0.06717 0.07440 0.07654 0.08400 0.09515 0.11389 0.11806 0.12295 0.12842 0.12972 0.13298 0.13760 0.14376 0.14939 0.15283 0.15882 0.16412 0.16787 0.17247 0.17818 0.18365 0.19498 0.19712 0.19960 0.20353 0.21166 0.21597 0.22098 0.22406 0.22727 0.23003 0.23689 0.23961 0.24333 0.24939 0.25213 0.25888 0.26552 0.26867 0.26996 0.27966 0.28202 0.29200 0.29396 0.29774 0.30091 0.31229 0.32002 0.32409 0.33209 0.34027 0.34392 0.35123 0.36252 0.37540 0.39398 0.40565 0.41060 0.42031 0.43429 0.44175 0.45823 0.46565 0.46935 0.47684 0.49046 0.49793 0.50691 0.51889 0.52718 0.53022 0.53297 0.53982 0.56794 0.57540 0.58154 0.58827 0.58978 0.59831 0.60413 0.61449 0.61836 0.62899 0.63631 0.64534 0.64631 0.66143 0.67409 0.71580 0.78193 0.91436 0.92670 0.94359 0.95101 0.95845 0.96825 0.97230 0.97618 0.98535 0.98969 0.99983 1.00520 1.01447 1.02169 1.02517 1.03326 1.04145 1.05090 1.05852 1.07027 1.07187 1.07741 1.08737 1.09144 1.10276 1.11686 1.13701 1.14999 1.17532 1.20409 1.23347 1.23832 1.24209 1.25836 1.27001 1.27261 1.29495 1.31119 1.31573 1.32051 1.32655 1.34409 1.35333 1.36185 1.36682 1.37841 1.38517 1.38903 1.41005 1.41528 1.42617 1.43861 1.44602 1.45885 1.46199 1.46653 1.48420 1.49786 1.50128 1.50968 1.51658 1.53072 1.54155 1.54523 1.58069 1.58624 1.59487 1.60694 1.63110 1.63865 1.65619 1.65936 1.67590 1.69013 1.69754 1.70291 1.72412 1.74539 1.76757 1.77533 1.77965 1.80450 1.81608 1.84732 1.85691 1.98422 2.01432 2.01860 2.03517 2.04699 2.05745 2.07990 2.12791 2.16241 2.17415 2.20802 2.21168 2.23617 2.24331 2.26449 2.27100 2.29198 2.30322 2.33437 2.34682 2.36365 2.37899 2.43898 2.44780 2.45102 2.47642 2.48895 2.50473 2.54498 2.63841 2.65334 2.67176 2.67529 2.68462 2.69125 2.70064 2.72151 2.73568 2.75561 2.76161 2.83364 2.87485 2.95401 3.04096 3.06224 3.08801 3.09223 3.10895 3.10936 3.11502 3.11817 3.13320 3.13548 3.13966 3.14242 3.15540 3.16257 3.17849 3.20657 3.26599 3.27821 3.29143 3.29381 3.30578 3.31719 3.32333 3.33079 3.34892 3.35842 3.52909 3.54158 3.65913 3.67057 3.67283 3.69515 3.70505 3.71857 3.72786 3.77550 3.79976 3.80796 3.81431 3.83125 3.85143 3.85486 3.86677 3.87601 3.88112 3.88955 3.89111 3.90013 3.91225 3.92304 3.93098 3.94050 3.95173 3.96781 4.09176 4.21464 4.21845 4.34794 4.65344 4.70975 4.96322 4.96606 4.97765 4.98561 5.00029 5.01688 5.04629 5.07230 5.17500 5.32578 5.36660 5.37446 5.38777 5.40260 5.40984 5.42014 5.47412 5.56961 5.61771 5.62250 5.63539 5.64087 5.64543 5.67438 5.69313 5.69938 5.84115 6.31690 6.39187 6.41861 6.43526 6.47363 6.50383 6.57164 6.64791 6.69311 14.56239 49.85656 49.87000 49.87658 49.88511 49.89045 49.92165 49.94215 49.95092 49.96144 66.83750 66.84934 66.85835 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 1.105414 -0.516957 -0.404506 -0.465172 0.318550 0.395253 0.272140 0.543598 0.354413 0.390700 0.266432 0.319496 0.336700 0.293637 0.361023 0.262826 0.270792 0.327727 0.413822 0.410003 0.306222 0.430803 -0.882422 -0.708326 -0.613907 -0.613862 -0.590895 -0.624406 -0.533466 -0.659553 -0.766079 -0.00000 4.1461 -1.3831 0.2141 4.3760 -77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618 2.5342 -2.1585 -0.3758 7.1085 5.9165 -1.2618 149.2295 -43.3443 -9.9310 13.0282 4.1040 18.9344 -17.7322 -15.5555 4.3818 -7.4141 -1975.9222 -1386.6664 -635.1351 69.4532 97.8723 82.1075 0.8823 12.4357 -1.2005 -498.3332 -480.0419 -385.9795 -32.9339 30.2291 -28.2080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-019 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF137 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9912638 RMSD=1.550e-09 Dipole=1.6199733,-0.3529074,-0.4638799 Quadrupole=1.6373853,-1.6980312,0.0606459,6.2287347,-0.3228577,-3.0945611 PG=C01 [X(B1F3H18O9)] 0 0.4664726152 -1.2566972211 0.7601006589 0 0.0191566263 -0.8453835247 -0.5238541152 0 1.4787896155 -2.231465564 0.599045445 0 1.0374435024 -0.1161133423 1.4052770416 0 -0.4472178526 -2.5699048679 1.9862365947 0 -2.4710896463 1.1689967278 1.5065890276 0 4.1073450932 -1.0301060384 -0.6177273839 0 -1.9669965393 1.9186837819 -0.2372960067 0 -1.2349889281 -0.3177602262 2.563338304 0 -3.0657513027 0.3735924952 0.3147318173 0 -0.8084659428 1.0061217004 3.2170207351 0 2.6622484017 -1.5543817669 -0.6292945002 0 1.6752351125 2.1199662819 -0.6470097807 0 1.1553922679 1.5148865576 0.6702169848 0 -2.212777502 -1.6615562937 0.5248307627 0 -3.0520409305 -1.7971933284 -0.7720240111 0 -0.3812687041 -0.0434390095 -2.1606759653 0 0.5489620483 0.9819668613 -2.7827764003 0 -0.3493120281 2.461603027 -0.4093908358 0 -1.046036435 1.8079786722 -1.6779226661 0 2.9994281562 1.6384993929 -2.7801770336 0 2.7234264876 0.4111837776 -1.8506129727 0 -0.6623032653 -1.757943815 1.5187265948 0 -2.8580780257 1.291086307 0.6079368121 0 -1.5821509564 0.5335250613 2.8942025702 0 3.3099385319 -1.0520992054 -1.1557345398 0 1.1160919645 2.322547449 0.1271306561 0 -3.0439438934 -1.3790440834 0.09369982 0 -0.3975176885 0.7544201415 -2.7118056439 0 -1.2489764982 2.40446509 -0.8863788633 0 2.3432147157 1.2608189625 -2.1861861063 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:.4665,-1.2567,.7601;.0192,-.8454,-.5239;1.4788,-2.2315,.599;1.0374,-.1161,1.4053;-.4472,-2.5699,1.9862;-2.4711,1.169,1.5066;4.1073,-1.0301,-.6177;-1.967,1.9187,-.2373;-1.235,-.3178,2.5633;-3.0658,.3736,.3147;-.8085,1.0061,3.217;2.6622,-1.5544,-.6293;1.6752,2.12,-.647;1.1554,1.5149,.6702;-2.2128,-1.6616,.5248;-3.052,-1.7972,-.772;-.3813,-.0434,-2.1607;.549,.982,-2.7828;-.3493,2.4616,-.4094;-1.046,1.808,-1.6779;2.9994,1.6385,-2.7802;2.7234,.4112,-1.8506;-.6623,-1.7579,1.5187;-2.8581,1.2911,.6079;-1.5822,.5335,2.8942;3.3099,-1.0521,-1.1557;1.1161,2.3225,.1271;-3.0439,-1.379,.0937;-.3975,.7544,-2.7118;-1.249,2.4045,-.8864;2.3432,1.2608,-2.1862; 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/ CONF137 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 1106.6855363568 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) -0.0341706358 0.000000 1.420497 0.000000 1.414531 2.304920 0.000000 1.429403 2.300063 2.306406 0.000000 2.015627 3.080915 2.397571 2.926231 0.000000 3.882075 3.792328 5.290399 3.737857 4.278493 0.000000 3.899449 4.093436 3.135778 3.788433 5.467692 7.254280 0.000000 4.123059 3.415697 5.458631 3.983102 5.234621 1.963995 6.762966 0.000000 2.651083 3.373726 3.858148 2.558460 2.454747 2.203431 6.258366 3.658014 0.000000 3.915712 3.421372 5.245952 4.273793 4.279582 1.551391 7.368389 1.974665 2.980921 0.000000 3.575231 4.255253 4.750506 2.819434 3.799118 2.390904 6.558713 3.755964 1.536843 3.730779 0.000000 2.615429 2.738564 1.835167 2.974574 4.188206 6.191119 1.537304 5.800496 5.187542 6.117046 5.778943 0.000000 3.852651 3.398685 4.530585 3.101405 5.782187 4.768054 3.979821 3.670726 4.971745 5.143124 4.726537 3.804648 0.000000 2.857335 2.878839 3.760958 1.792871 4.581025 3.737717 4.104852 3.276575 3.557587 4.387137 3.256039 3.657835 1.539949 0.000000 2.719861 2.597577 3.736037 3.705066 2.465361 3.007092 6.453535 3.668701 2.630090 2.216650 4.041842 5.010925 5.548853 4.632008 0.000000 3.875497 3.224870 4.753614 4.928545 3.871716 3.785217 7.202016 3.907812 4.076155 2.427661 5.366999 5.721226 6.140595 5.545487 1.550675 0.000000 3.274385 1.866184 3.982881 3.838495 4.856363 4.391604 4.847871 3.172357 4.808368 3.675324 5.495789 3.727073 3.346747 3.578220 3.631071 3.483824 0.000000 4.191706 2.953410 4.756832 4.357085 6.029233 5.249224 4.625793 3.699589 5.783832 4.799045 6.151484 3.941640 2.669276 3.546114 5.055263 4.973337 1.517826 0.000000 3.982332 3.329419 5.136516 3.443941 5.573570 3.137475 5.665442 1.715016 4.164901 3.501883 3.934477 5.024539 2.066874 2.079894 4.620142 5.057034 3.056674 2.937546 0.000000 4.198080 3.083317 5.279814 4.189169 5.740254 3.546856 5.977966 1.713426 4.747922 3.179211 4.965872 5.114339 2.926677 3.232020 4.272128 4.223976 2.025516 2.108795 1.588025 0.000000 5.227963 4.488060 5.357995 4.944297 7.232478 6.965871 3.609034 5.586602 7.092982 6.925666 7.132064 3.864515 2.556502 3.914201 6.998609 7.242716 3.826462 2.536893 4.184757 4.196364 0.000000 3.832948 3.263790 3.812288 3.704241 5.801835 6.231218 2.347883 5.184150 5.973557 6.180996 6.205572 2.314910 2.338227 3.167250 5.857055 6.276648 3.153086 2.433725 3.965232 4.023644 1.564151 0.000000 1.449447 2.338651 2.377880 2.365928 0.961305 3.440761 5.276716 4.278251 1.869040 3.430687 3.247403 3.963342 5.019232 3.838672 1.844204 3.310578 4.068969 5.241870 4.649750 4.804334 6.589740 5.246020 0.000000 4.191300 3.758182 5.587206 4.217944 4.755966 0.986023 7.443608 1.379247 3.007723 0.985339 3.330080 6.332569 4.776281 4.020188 3.023478 3.388124 3.947247 4.816681 2.949402 2.962402 6.775721 6.162133 3.866206 0.000000 3.457766 4.018543 4.720411 3.082402 3.426916 1.766213 6.866510 3.445730 0.977077 2.979986 0.962366 5.898247 5.066315 3.661055 3.290896 4.586288 5.227504 6.080365 4.018844 4.776608 7.376342 6.408295 2.826461 2.725601 0.000000 3.434761 3.357268 2.797010 3.549519 5.127567 6.741033 0.962181 6.124959 5.918372 6.696588 6.349686 0.974130 3.604588 3.816489 5.804837 6.416945 3.956300 3.795745 5.127694 5.237103 3.158251 1.722803 4.840420 6.829750 6.545894 0.000000 3.692377 3.415089 4.592743 2.754435 5.462262 4.012662 4.554415 3.130710 4.293473 4.617514 3.870959 4.241858 0.976204 0.974065 5.206978 5.929087 3.615804 3.253667 1.566717 2.863180 3.530909 3.185640 4.663651 4.133898 4.258850 4.224565 0.000000 3.575204 3.169977 4.630023 4.469111 3.426781 2.969332 7.195055 3.484879 3.240024 1.766654 4.521229 5.754485 5.921349 5.132410 0.978021 0.961453 3.735758 5.172761 4.718550 4.157811 7.340782 6.344118 2.801157 2.725543 3.692909 6.483811 5.568554 0.000000 4.104291 2.742284 4.837125 4.446045 5.755450 4.718732 5.278588 3.153089 5.447758 4.052706 5.948379 4.362292 3.228684 3.798410 4.428084 4.161728 0.969839 0.976032 2.866690 1.612289 3.510771 3.255727 4.927422 4.166900 5.734063 4.407959 3.579050 4.407505 0.000000 4.365521 3.507293 5.580237 4.102770 5.799922 2.957404 6.368566 1.082980 4.394457 2.977882 4.357442 5.571018 2.947753 2.999222 4.410550 4.573626 2.892920 2.975300 1.019891 1.011693 4.714034 4.547846 4.842971 2.462072 4.231338 5.727486 2.574386 4.300861 2.603807 0.000000 4.305886 3.549744 4.549813 4.061969 6.314275 6.068158 3.289461 4.775864 6.152515 6.024838 6.260400 3.232808 1.885045 3.103951 6.053673 6.360824 3.020687 1.911288 3.442177 3.470553 0.962332 0.989470 5.645569 5.904362 6.461254 2.710346 2.825691 6.417806 2.836253 3.987639 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:.0043,-1.5854,-.0337;.2499,-.4775,-.8882;.942,-2.6032,-.3266;.2169,-1.15,1.3111;-1.4237,-2.9886,-.2672;-2.8626,.9015,.7827;3.8594,-1.8119,.5073;-1.5539,2.227,.16;-2.336,-1.2059,1.1525;-2.8208,1.026,-.7631;-2.2491,-.5821,2.5544;2.5906,-1.7977,-.3605;1.8299,1.498,1.3817;.719,.5071,1.7761;-2.2298,-.9912,-1.4666;-2.3337,-.204,-2.7986;.7183,1.1095,-1.7511;1.8591,1.9732,-1.2448;-.0444,2.2673,.9731;-.0508,2.576,-.5846;4.0132,1.7684,.0795;3.2885,.3906,-.0721;-1.3632,-2.0306,-.2138;-2.7594,1.5643,.06;-2.7789,-.5732,1.7511;3.4251,-1.3222,-.1979;.9697,1.4462,1.8402;-2.738,-.2967,-1.9312;.9927,2.0377,-1.6895;-.5987,2.7289,.252;3.1415,1.3632,.0344; 0.5536302 0.4260299 0.3332883 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= 2.31D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99846375424 -1013.04083139938 -0.042367645140 -1013.04105440074 -0.000223001353 -1013.04138855765 -0.000334156910 -1013.04140663238 -0.000018074735 -1013.04140810692 -0.000001474541 -1013.04140822991 -0.000000122985 -1013.04140824590 -0.000000015998 -1013.04140824599 -0.000000000089 -1013.04140825 9 1.009726506148e+03 -4.615512622103e+03 1.486093341988e+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. 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1.23726 1.24761 1.25776 1.26481 1.27277 1.28748 1.30183 1.30373 1.30702 1.31668 1.32124 1.32741 1.33512 1.33630 1.34827 1.35477 1.36022 1.36850 1.37430 1.38115 1.39018 1.40180 1.41070 1.41588 1.42423 1.43684 1.44311 1.44972 1.45803 1.46759 1.48779 1.49439 1.49923 1.51201 1.51530 1.53044 1.53536 1.53995 1.54742 1.56249 1.56636 1.58479 1.60069 1.60653 1.60740 1.62160 1.63136 1.64363 1.64836 1.66058 1.67109 1.68216 1.68616 1.71560 1.71907 1.73422 1.74395 1.76708 1.77620 1.78771 1.81485 1.83274 1.84616 1.86555 1.87813 1.88742 1.90246 1.91992 1.95151 1.96016 1.96384 1.99131 2.00622 2.01422 2.03077 2.05650 2.06374 2.11255 2.11972 2.13989 2.14912 2.16046 2.19191 2.20121 2.24561 2.25274 2.27846 2.29474 2.33839 2.36965 2.37316 2.39249 2.46578 2.49922 2.55947 2.59623 2.67371 2.67570 2.69491 2.71520 2.72821 2.73434 2.75073 2.75761 2.76956 2.78298 2.79012 2.79182 2.81880 2.83696 2.84466 2.88042 2.88216 2.89970 2.99006 3.02255 3.03706 3.05430 3.06767 3.10276 3.13422 3.16003 3.16684 3.19228 3.20520 3.21082 3.23016 3.24294 3.25508 3.27075 3.28345 3.30480 3.31578 3.31748 3.34578 3.35466 3.35760 3.36342 3.37595 3.38535 3.39692 3.40308 3.40703 3.41538 3.42660 3.43259 3.44435 3.45886 3.46169 3.47073 3.48469 3.49246 3.50552 3.51682 3.52397 3.53359 3.53540 3.53901 3.56494 3.57435 3.57644 3.58983 3.62035 3.64378 3.74298 3.76085 3.81392 3.82514 3.83438 3.89150 3.92547 3.93366 3.94781 3.98865 4.01312 4.01440 4.02088 4.03781 4.07304 4.08029 4.08955 4.10537 4.11090 4.14323 4.15910 4.16239 4.18063 4.19338 4.22579 4.23661 4.25270 4.25632 4.26535 4.28828 4.29939 4.30599 4.32620 4.33463 4.35339 4.37473 4.39223 4.40805 4.56027 4.61513 4.62400 4.62797 4.63803 4.66151 4.67063 4.68693 4.69480 4.69735 4.71818 4.72243 4.72920 4.74132 4.76158 4.76819 4.79512 4.81031 4.81404 4.83355 4.85030 4.85150 4.87488 4.88385 4.89555 4.91028 4.92631 4.94513 4.95337 4.97089 4.99946 5.02744 5.03924 5.04892 5.05856 5.08044 5.08874 5.09677 5.10341 5.11200 5.12018 5.12781 5.13496 5.14843 5.15897 5.17090 5.17602 5.19750 5.21412 5.22907 5.23857 5.24781 5.25051 5.27101 5.27702 5.28204 5.29084 5.29425 5.31797 5.32602 5.33603 5.34611 5.35325 5.37581 5.38291 5.39165 5.39788 5.41372 5.41512 5.42587 5.43313 5.43991 5.44104 5.44700 5.45306 5.48390 5.49417 5.50226 5.51005 5.51753 5.52546 5.54009 5.54519 5.56520 5.58018 5.58146 5.58899 5.58997 5.59563 5.61253 5.63165 5.63598 5.64491 5.68168 5.69956 5.71807 5.72990 5.74409 5.75107 5.77022 5.79082 5.79521 5.80266 5.81520 5.86945 5.90250 5.90512 5.91436 5.96496 6.13971 6.40417 6.51109 6.52493 6.53429 6.58473 6.60547 6.64476 6.64554 6.65186 6.65718 6.68370 6.69551 6.70248 6.73188 6.77517 6.80090 6.81576 6.85993 6.88154 6.92608 6.94034 6.94487 6.97502 6.97793 6.98357 6.99927 7.00519 7.01276 7.01696 7.03285 7.04523 7.05100 7.05594 7.06717 7.09551 7.10407 7.13231 7.13978 7.17102 7.23851 7.33712 7.37207 7.38874 7.45202 7.48513 7.69264 8.06167 8.11391 14.34792 14.35534 14.36655 14.36767 14.38015 14.38512 14.38963 14.39318 14.39742 14.39908 14.40312 14.41228 14.41657 14.42477 14.42655 14.43412 14.43686 14.43796 14.45006 14.45249 14.46081 14.46482 14.48460 14.49117 14.51543 14.54233 14.56478 14.63222 14.64561 14.64809 14.66013 14.66272 14.66600 14.67450 14.68865 14.77886 14.91609 14.95917 15.03229 15.03852 15.06627 15.06898 15.07144 15.08314 15.08396 16.06904 19.34774 19.35642 19.36745 19.37739 19.39313 19.40827 19.42047 19.47345 19.48308 19.49272 19.50846 19.55087 19.60285 19.63719 19.74692 49.99337 50.00147 50.00577 50.02116 50.02918 50.03836 50.06413 50.07382 50.18340 66.99196 67.07103 67.10242 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 1.092351 -0.403660 -0.438315 -0.488989 0.261055 0.405859 0.233237 0.686337 0.358566 0.403724 0.237366 0.337456 0.322358 0.306326 0.375507 0.226734 0.324278 0.315086 0.492631 0.456224 0.261097 0.468712 -0.830474 -0.783987 -0.621153 -0.606346 -0.632410 -0.627326 -0.616825 -0.807431 -0.707988 -0.00000 3.8413 -1.0277 0.2040 3.9816 -76.2862 -81.0938 -79.6950 6.7467 5.6166 -1.2115 2.7388 -2.0688 -0.6700 6.7467 5.6166 -1.2115 141.8921 -38.9344 -9.3036 12.2677 5.0576 17.9653 -17.5262 -13.9578 4.2334 -7.1087 -1950.9174 -1371.8635 -631.0715 65.0801 93.6335 78.8208 0.7530 12.1919 -1.5486 -496.2695 -475.5369 -381.7528 -31.7618 29.1848 -27.7593 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-019 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF137 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0414082 RMSD=8.108e-09 Dipole=1.4716688,-0.244454,-0.4778306 Quadrupole=1.7102785,-1.709755,-0.0005236,5.8679082,-0.473794,-3.0344184 PG=C01[X(B1F3H18O9)] 0 0.4664726152 -1.2566972211 0.7601006589 0 0.0191566263 -0.8453835247 -0.5238541152 0 1.4787896155 -2.231465564 0.599045445 0 1.0374435024 -0.1161133423 1.4052770416 0 -0.4472178526 -2.5699048679 1.9862365947 0 -2.4710896463 1.1689967278 1.5065890276 0 4.1073450932 -1.0301060384 -0.6177273839 0 -1.9669965393 1.9186837819 -0.2372960067 0 -1.2349889281 -0.3177602262 2.563338304 0 -3.0657513027 0.3735924952 0.3147318173 0 -0.8084659428 1.0061217004 3.2170207351 0 2.6622484017 -1.5543817669 -0.6292945002 0 1.6752351125 2.1199662819 -0.6470097807 0 1.1553922679 1.5148865576 0.6702169848 0 -2.212777502 -1.6615562937 0.5248307627 0 -3.0520409305 -1.7971933284 -0.7720240111 0 -0.3812687041 -0.0434390095 -2.1606759653 0 0.5489620483 0.9819668613 -2.7827764003 0 -0.3493120281 2.461603027 -0.4093908358 0 -1.046036435 1.8079786722 -1.6779226661 0 2.9994281562 1.6384993929 -2.7801770336 0 2.7234264876 0.4111837776 -1.8506129727 0 -0.6623032653 -1.757943815 1.5187265948 0 -2.8580780257 1.291086307 0.6079368121 0 -1.5821509564 0.5335250613 2.8942025702 0 3.3099385319 -1.0520992054 -1.1557345398 0 1.1160919645 2.322547449 0.1271306561 0 -3.0439438934 -1.3790440834 0.09369982 0 -0.3975176885 0.7544201415 -2.7118056439 0 -1.2489764982 2.40446509 -0.8863788633 0 2.3432147157 1.2608189625 -2.1861861063