Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization 9-agua-BF3/ CONF48 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2921,-.3509,1.0987;2.4562,.453,1.1493;.6861,-.2131,-.1745;1.6633,-1.7113,1.2478;.6744,.0898,2.9674;-.6887,1.5188,1.5586;.5616,-1.1674,-1.8557;-.6559,2.4146,-.2553;-1.0805,-1.0907,1.7008;-2.0579,1.6232,.8569;-1.4239,-2.262,.7565;-.3593,-2.3403,-2.0927;2.7421,1.8399,-1.7356;2.4393,1.7415,-.2277;-2.7229,-.5089,.5575;-4.0396,.2711,.1566;-2.2858,.4608,-1.568;-1.175,-.1697,-2.4778;.673,2.3788,-1.2429;-.8134,1.7019,-1.7574;-.0778,-4.1637,-.0703;.6078,-2.811,.1933;.2978,.0523,2.0832;-1.2651,2.1488,1.079;-1.8308,-1.6056,1.3531;-.0404,-1.5327,-2.5186;2.2695,2.2793,-1.0209;-3.0826,.2819,.0565;-1.6548,.6702,-2.2878;-.3268,2.4916,-1.2392;-.1559,-3.2212,-.2479; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124592/Gau-109416.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124592/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF48 #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/ CONF48 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 7 22 23 23 24 26 24 30 23 25 24 28 25 31 26 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4155 1.4169 1.4181 1.4562 1.8859 1.9371 1.8534 0.9619 1.8436 0.9793 0.967 1.4907 1.0404 1.831 0.9742 0.9768 1.868 0.9759 1.8806 0.9672 0.9629 0.9733 1.6222 1.0029 0.9622 1.8183 0.9798 1.7739 0.9858 1.6149 1.0061 1.433 1.0625 0.9623 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 3 24 25 28 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 11 11 21 1 1 1 1 1 1 2 3 4 7 10 11 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 7 22 26 28 31 29 31 5 6 9 6 9 9 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.1837 109.0172 112.3449 107.4423 106.7672 111.9188 110.7669 139.4163 111.1213 145.1825 158.2822 161.9361 163.6507 162.8165 111.4022 113.159 101.5397 116.1108 120.7335 91.9672 108.2096 104.0558 102.951 104.6315 103.9639 112.5932 102.642 95.291 114.8717 105.4964 114.2883 108.5716 98.9399 120.6034 94.1157 107.2136 111.5112 121.9926 105.8402 105.0718 113.5106 108.0228 105.1493 111.7166 117.1099 94.1302 105.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 23 24 23 2 25 26 27 29 23 24 23 2 25 26 27 29 6 8 9 14 15 18 19 20 6 8 9 14 15 18 19 20 24 30 25 27 28 29 30 30 24 30 25 27 28 29 30 30 13 1 7 7 3 1 1 1 13 1 7 7 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3548 172.8041 167.5045 168.1843 166.723 176.9103 179.7749 165.9349 171.2561 187.2009 176.2144 184.9995 175.4645 171.6522 190.3142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 9 9 3 3 1 1 5 5 6 6 6 6 10 10 28 28 24 24 24 31 31 25 25 9 9 9 11 11 11 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 23 23 23 23 23 23 7 7 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 11 11 11 11 25 25 25 25 25 25 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 27 27 7 22 24 24 24 24 24 24 26 26 25 25 25 25 25 25 30 30 30 30 24 24 28 28 28 25 25 31 31 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 14 14 14 7 7 7 22 22 22 5 6 9 5 6 9 5 6 9 13 19 26 31 8 10 8 10 8 10 12 18 11 15 11 15 11 15 19 20 19 20 6 8 15 16 17 9 15 21 22 10 16 17 10 16 17 10 15 16 18 20 17 20 17 20 8 20 8 20 8 19 8 19 11 21 17.347 134.4508 -100.8987 100.6961 -17.4 -137.62 -143.4103 -25.2065 91.6896 -53.2152 79.7685 176.9749 -172.878 -39.8943 57.312 69.8199 -157.1964 -59.9901 -93.0545 26.0707 126.7139 -45.5685 -2.4514 102.7942 130.2918 -124.4626 -104.1692 1.0764 -76.5961 40.3823 13.7404 -102.1584 -111.137 132.9642 127.1906 11.2917 -29.7101 88.4029 -138.149 -20.0359 -64.4481 48.3896 70.0473 -173.7787 -42.5017 -4.2769 107.9803 122.0768 12.4386 -12.5054 -137.9987 82.6177 -122.7667 111.74 -27.6436 21.7232 -79.5697 152.0214 98.4388 -21.9486 -88.6038 22.2807 15.6578 126.5423 146.2388 31.9075 28.1826 -86.1487 11.2587 127.4011 -102.7738 13.3685 -8.6269 -128.217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1125.4013988920 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= 1.30D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 26 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00062 0.00374 0.00491 0.00649 0.00700 0.00784 0.00856 0.00917 0.00989 0.01294 0.01389 0.01493 0.01725 0.01835 0.01960 0.02379 0.02543 0.02757 0.02973 0.03016 0.03242 0.03416 0.03785 0.03968 0.04301 0.04506 0.04627 0.04762 0.05031 0.05223 0.05356 0.05417 0.05544 0.05683 0.05950 0.06049 0.06277 0.06386 0.06762 0.06939 0.07096 0.07522 0.07660 0.07806 0.07980 0.08465 0.09018 0.09108 0.09483 0.09656 0.10096 0.10196 0.10558 0.10763 0.11317 0.12081 0.12563 0.12991 0.13824 0.14414 0.15680 0.16851 0.18253 0.20026 0.33442 0.34610 0.37269 0.40680 0.40960 0.42838 0.43812 0.44610 0.45228 0.48457 0.49030 0.49463 0.50709 0.51175 0.51565 0.52537 0.53312 0.54670 0.54913 0.55030 0.55081 0.55576 -3.31021028e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67670 2.67941 2.68675 2.75031 3.43098 3.53955 3.41243 1.81845 3.45803 1.85285 1.83110 2.82658 1.96304 3.58707 1.84398 1.84739 3.53726 1.84037 3.59908 1.83123 1.81636 1.84269 3.11528 1.88807 1.81804 3.50810 1.84791 3.34990 1.86253 3.08240 1.89360 2.77854 1.98353 1.81839 1.84499 1.89089 1.90482 1.95583 1.89135 1.86858 1.95013 1.91052 2.35938 2.04470 2.59167 2.76141 2.81861 2.84657 2.83063 1.94699 1.95318 1.86230 2.05833 2.05168 1.55348 1.89368 1.83084 1.82062 1.82098 1.85231 2.02522 1.78154 1.62331 2.08035 1.87223 2.19127 1.95939 1.69406 2.15630 1.62586 1.87079 1.89897 2.15704 1.84060 1.84607 1.98259 1.87483 1.82424 1.96279 2.13309 1.68857 1.85589 3.08294 3.09527 2.89727 3.05541 2.99503 2.89599 3.08301 3.14073 2.93511 2.99135 3.27208 2.93308 3.27739 3.08612 2.94513 3.33721 0.24078 2.29680 -1.81689 1.92519 -0.13941 -2.24543 -2.66879 -0.61306 1.44155 -0.89909 1.44954 3.12170 -2.96999 -0.62136 1.05080 1.24497 -2.68959 -1.01743 -2.10198 0.36712 2.03390 -0.36298 -0.05935 1.81963 2.26107 -2.14313 -1.91759 -0.03861 -1.33403 0.77283 0.37502 -1.70250 -1.84400 2.36166 2.32393 0.24642 -0.53709 1.52138 -2.45436 -0.39589 -1.13601 0.85367 1.21242 -3.04500 -0.69690 -0.28853 1.74228 2.33002 0.33753 -0.16771 -2.38268 1.46225 -2.14467 1.92354 -0.51471 0.42588 -1.29432 2.77348 1.63160 -0.47396 -1.62232 0.32106 0.17070 2.11407 3.07394 1.09722 0.69639 -1.28033 0.23177 2.24215 -1.75595 0.25442 -0.46836 -2.67531 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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1.96309 3.58710 1.84397 1.84739 3.53722 1.84037 3.59899 1.83123 1.81637 1.84269 3.11539 1.88805 1.81804 3.50811 1.84790 3.34960 1.86255 3.08233 1.89361 2.77873 1.98347 1.81839 1.84498 1.89087 1.90485 1.95588 1.89135 1.86852 1.95013 1.91062 2.35942 2.04469 2.59187 2.76137 2.81862 2.84660 2.83065 1.94711 1.95299 1.86237 2.05836 2.05158 1.55351 1.89353 1.83088 1.82066 1.82097 1.85245 2.02523 1.78156 1.62333 2.08044 1.87218 2.19093 1.95930 1.69391 2.15642 1.62590 1.87075 1.89896 2.15705 1.84060 1.84598 1.98259 1.87480 1.82425 1.96282 2.13310 1.68861 1.85588 3.08317 3.09529 2.89707 3.05530 2.99520 2.89597 3.08310 3.14070 2.93524 2.99137 3.27224 2.93325 3.27731 3.08615 2.94508 3.33720 0.24080 2.29682 -1.81681 1.92533 -0.13930 -2.24529 -2.66882 -0.61309 1.44144 -0.89915 1.44947 3.12163 -2.97001 -0.62139 1.05076 1.24498 -2.68958 -1.01743 -2.10131 0.36706 2.03403 -0.36280 -0.05932 1.81972 2.26115 -2.14300 -1.91763 -0.03860 -1.33415 0.77281 0.37510 -1.70241 -1.84412 2.36155 2.32381 0.24630 -0.53708 1.52143 -2.45437 -0.39586 -1.13600 0.85355 1.21249 -3.04504 -0.69681 -0.28855 1.74243 2.32979 0.33728 -0.16760 -2.38265 1.46238 -2.14469 1.92344 -0.51471 0.42612 -1.29394 2.77393 1.63132 -0.47419 -1.62215 0.32111 0.17090 2.11417 3.07319 1.09643 0.69629 -1.28047 0.23179 2.24214 -1.75587 0.25448 -0.46837 -2.67535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000672 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.652073e-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 R34 R35 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 7 22 23 23 24 26 24 30 23 25 24 28 25 31 26 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4164 1.4179 1.4218 1.4554 1.8156 1.873 1.8058 0.9623 1.8299 0.9805 0.969 1.4958 1.0388 1.8982 0.9758 0.9776 1.8718 0.9739 1.9045 0.969 0.9612 0.9751 1.6485 0.9991 0.9621 1.8564 0.9779 1.7727 0.9856 1.6311 1.002 1.4703 1.0496 0.9623 0.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 3 24 25 28 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 11 11 21 1 1 1 1 1 1 2 3 4 7 10 11 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 7 22 26 28 31 29 31 5 6 9 6 9 9 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.3397 109.1379 112.061 108.3664 107.0618 111.7345 109.4648 135.1827 117.1528 148.4916 158.2172 161.4947 163.0965 162.1832 111.5545 111.9088 106.7019 117.9335 117.5527 89.0077 108.4996 104.8991 104.3139 104.3345 106.1293 116.0368 102.0749 93.0089 119.1951 107.2711 125.5504 112.2647 97.0625 123.5467 93.1551 107.1885 108.8029 123.5891 105.4585 105.772 113.5943 107.4198 104.5215 112.4597 122.217 96.7481 106.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 23 24 23 2 25 26 27 29 23 24 23 2 25 26 27 6 8 9 14 15 18 19 20 6 8 9 14 15 18 19 24 30 25 27 28 29 30 30 24 30 25 27 28 29 30 13 1 7 7 3 1 1 1 13 1 7 7 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.6394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3458 166.0016 175.0621 171.6027 165.9281 176.6432 179.9504 168.1693 171.3918 187.4764 168.053 187.7809 176.8218 168.7433 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 9 9 3 3 1 1 5 5 6 6 6 6 10 10 28 28 24 24 24 31 31 25 25 9 9 9 11 11 11 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 23 23 23 23 23 23 7 7 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 11 11 11 11 25 25 25 25 25 25 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 27 27 7 22 24 24 24 24 24 24 26 26 25 25 25 25 25 25 30 30 30 30 24 24 28 28 28 25 25 31 31 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 14 14 14 7 7 7 22 22 22 5 6 9 5 6 9 5 6 9 13 19 26 31 8 10 8 10 8 10 12 18 11 15 11 15 11 15 19 20 19 20 6 8 15 16 17 9 15 21 22 10 16 17 10 16 17 10 15 16 18 20 17 20 17 20 8 20 8 20 8 19 8 19 11 13.7957 131.597 -104.0999 110.3055 -7.9874 -128.6539 -152.9103 -35.1258 82.5949 -51.514 83.0527 178.8601 -170.1679 -35.6013 60.2062 71.3312 -154.1021 -58.2947 -120.4347 21.0345 116.5339 -20.797 -3.4005 104.2571 129.5498 -122.7926 -109.8699 -2.2123 -76.4341 44.28 21.4871 -97.5458 -105.6537 135.3134 133.1515 14.1186 -30.773 87.1689 -140.6247 -22.6828 -65.0886 48.9119 69.4668 -174.4654 -39.9296 -16.5315 99.8251 133.5003 19.339 -9.6089 -136.5178 83.781 -122.8805 110.2106 -29.4907 24.4014 -74.1589 158.9087 93.4836 -27.156 -92.952 18.3952 9.7803 121.1274 176.1239 62.8662 39.9005 -73.3573 13.2797 128.4656 -100.6086 14.5773 -26.8349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0359233524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2922,-.3509,1.0987;2.4562,.453,1.1492;.6861,-.2131,-.1745;1.6633,-1.7114,1.2478;.6744,.0898,2.9674;-.6887,1.5188,1.5586;.5616,-1.1674,-1.8557;-.6559,2.4146,-.2553;-1.0805,-1.0907,1.7009;-2.0579,1.6232,.8569;-1.4239,-2.262,.7565;-.3593,-2.3403,-2.0927;2.7421,1.8399,-1.7356;2.4393,1.7415,-.2277;-2.7229,-.5089,.5574;-4.0396,.2711,.1566;-2.2858,.4608,-1.568;-1.175,-.1697,-2.4778;.673,2.3788,-1.2429;-.8134,1.7019,-1.7574;-.0778,-4.1637,-.0703;.6078,-2.811,.1933;.2978,.0523,2.0832;-1.2651,2.1488,1.079;-1.8308,-1.6056,1.3531;-.0404,-1.5327,-2.5186;2.2695,2.2793,-1.0209;-3.0826,.2819,.0565;-1.6548,.6702,-2.2878;-.3268,2.4916,-1.2392;-.1559,-3.2211,-.2479; 0.000000 1.415529 0.000000 1.416882 2.308543 0.000000 1.418066 2.307120 2.285385 0.000000 2.016871 2.571456 3.156539 2.679381 0.000000 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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:.1083,-1.6924,-.4494;-.9573,-2.6249,-.413;-.1774,-.6523,.4709;1.3066,-2.3378,-.0382;.295,-1.7362,-2.4585;-.8993,.3303,-1.9816;.5305,-.1015,2.1152;-2.1673,1.1513,-.6223;1.6848,.1607,-1.6283;-.7698,1.8694,-1.8254;2.7213,.5384,-.5539;1.9003,.4872,2.3339;-3.3947,-1.7363,1.6254;-2.3718,-1.8934,.459;1.3193,2.2055,-1.1294;.9218,3.7082,-1.4047;-.1459,2.7397,.6617;-.0153,1.8835,1.9622;-2.7292,.2641,.644;-1.7808,1.6583,.9012;4.0056,-.8625,1.1476;2.5835,-1.3045,.7118;.2506,-1.0758,-1.76;-1.4285,1.1536,-1.9229;2.2788,.8832,-1.3501;.9833,.5813,2.6326;-3.0732,-1.3205,.8206;.5913,2.8833,-1.036;-.6495,2.4278,1.4397;-2.5446,1.2023,.3442;3.1197,-.5308,.9709; 0.4860999 0.4780896 0.3761335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.29D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 9.82660714e-01 3.77634573e-01 -5.85110826e-02 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 0.001781943 0.000072415 0.000014812 -0.001411793 0.001807071 -0.001074212 -0.000057772 0.002032845 -0.002755026 -0.000116174 -0.002240000 0.000444656 -0.000262761 -0.000636856 0.000792150 0.000641578 -0.000516507 0.000119451 -0.000401925 -0.000069698 0.001324955 0.000055122 0.000964298 -0.002248239 0.000957776 0.000664232 0.003488684 -0.001268288 -0.000501826 -0.000211305 -0.000680627 0.001057302 0.001812408 0.001518629 -0.000373145 0.001765423 0.001083142 0.000473663 0.000410863 0.000680339 -0.001954084 0.001142072 0.001595025 0.000073928 -0.001332482 -0.000212621 0.000062786 -0.000228872 0.000281414 -0.000235056 -0.000216279 0.000953511 0.000278199 -0.000235379 -0.002020307 0.001132331 0.001231227 0.000485488 0.002269565 0.001527702 -0.000362528 -0.000820673 -0.000267844 0.002398094 0.001484362 0.001733425 0.001787376 0.001351792 -0.000707837 0.000883404 -0.000360517 0.000739934 -0.002912279 -0.002519247 -0.002944246 -0.001325828 0.002366216 -0.003599850 0.000010614 -0.000613709 -0.001096417 -0.002589541 0.000708222 0.001040185 -0.001014500 -0.001091395 -0.000453442 0.000706248 -0.001793910 -0.000579532 -0.001182758 -0.003072602 0.000363014 0.003599850 0.001389145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99590868057 -1012.99590901382 -0.000000333250 -1012.99590901215 0.000000001672 -1012.99590901923 -0.000000007082 -1012.99590901931 -0.000000000079 -1012.99590901937 -0.000000000061 -1012.99590902 6 1.009879070213e+03 -4.644159695825e+03 1.500242595642e+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) PT40549.800S Wed Mar 13 18:24:01 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.821056 -0.375876 -0.410918 -0.387404 0.293167 0.339139 0.256144 0.463010 0.336370 0.322785 0.362682 0.320504 0.275420 0.304548 0.404490 0.313622 0.364061 0.411309 0.521085 0.477660 0.301959 0.306858 -0.735545 -0.595104 -0.646863 -0.565149 -0.602957 -0.775893 -0.680117 -0.746129 -0.673914 -0.00000 -24.65373 -24.65091 -24.65071 -19.18300 -19.15881 -19.15698 -19.14963 -19.14064 -19.13906 -19.13380 -19.12990 -19.12655 -6.86474 -1.20867 -1.16505 -1.16308 -1.08952 -1.04861 -1.04574 -1.04200 -1.03276 -1.02499 -1.02359 -1.01360 -1.01085 -0.59850 -0.59154 -0.57679 -0.57461 -0.57097 -0.56610 -0.55433 -0.54831 -0.54332 -0.53245 -0.53021 -0.51134 -0.50565 -0.45949 -0.44814 -0.44170 -0.43594 -0.43340 -0.42627 -0.41771 -0.41185 -0.41059 -0.40353 -0.39790 -0.39202 -0.38474 -0.37947 -0.36929 -0.35151 -0.35124 -0.34711 -0.34023 -0.33686 -0.33514 -0.32920 -0.32017 -0.02037 0.00160 0.00788 0.01334 0.04788 0.05514 0.06901 0.07195 0.07836 0.08920 0.10199 0.10964 0.11516 0.11984 0.12208 0.12839 0.13588 0.14559 0.15259 0.15323 0.16033 0.16419 0.16821 0.17704 0.18025 0.18259 0.19026 0.19316 0.20041 0.20306 0.21054 0.21477 0.21840 0.22459 0.23012 0.23386 0.23484 0.23997 0.24362 0.24566 0.24919 0.26205 0.26724 0.26813 0.27291 0.27677 0.27831 0.28346 0.29483 0.29970 0.30401 0.31338 0.31937 0.32185 0.32933 0.33239 0.34476 0.35713 0.36221 0.36978 0.38336 0.38428 0.40403 0.41157 0.42829 0.44149 0.45969 0.46444 0.47646 0.47839 0.48783 0.49516 0.50061 0.50751 0.51951 0.52809 0.53012 0.53699 0.55303 0.56020 0.56093 0.57087 0.57995 0.58881 0.59394 0.60728 0.61516 0.62562 0.62692 0.63746 0.64523 0.65061 0.66096 0.67739 0.68986 0.78721 0.93014 0.93462 0.94167 0.95852 0.96342 0.96673 0.97398 0.97904 0.98360 0.98777 0.99540 1.01643 1.02310 1.03322 1.03749 1.04568 1.05335 1.06021 1.06168 1.07027 1.08265 1.08452 1.09549 1.09887 1.10962 1.12051 1.13343 1.14574 1.19429 1.21444 1.22620 1.22793 1.24924 1.27790 1.28828 1.28867 1.29933 1.30289 1.32414 1.33280 1.34139 1.34897 1.36186 1.36491 1.36922 1.38243 1.38455 1.39474 1.41500 1.41857 1.42310 1.43685 1.44638 1.45330 1.47298 1.47536 1.48945 1.50932 1.51156 1.52589 1.53522 1.54061 1.56264 1.57677 1.58449 1.60429 1.62201 1.62624 1.63899 1.65160 1.66258 1.68365 1.69792 1.70809 1.71644 1.72761 1.75149 1.75800 1.78595 1.79349 1.79508 1.81560 1.82880 1.83930 1.87946 1.94829 1.98863 2.01069 2.01529 2.02720 2.05008 2.10431 2.12148 2.14612 2.18332 2.18805 2.21734 2.23119 2.24116 2.26978 2.28148 2.28922 2.30189 2.34726 2.36074 2.38147 2.39179 2.41327 2.42051 2.44267 2.47166 2.48658 2.51383 2.56364 2.62622 2.63223 2.65380 2.67160 2.68376 2.69429 2.70763 2.72357 2.75226 2.77202 2.80568 2.84899 2.85440 2.89001 3.04383 3.05797 3.06487 3.09973 3.11322 3.11484 3.12050 3.12676 3.13679 3.13997 3.14587 3.16346 3.17629 3.18953 3.19299 3.19810 3.21973 3.27181 3.29102 3.29336 3.30338 3.31522 3.34046 3.34826 3.35587 3.36809 3.50739 3.55114 3.66186 3.67315 3.68950 3.69934 3.70619 3.73333 3.75650 3.78126 3.80320 3.81097 3.82085 3.83021 3.83933 3.84974 3.86463 3.87321 3.88846 3.89503 3.89875 3.90656 3.91886 3.93206 3.93930 3.94156 3.95642 3.96560 4.09230 4.22037 4.23735 4.35606 4.64789 4.68866 4.95356 4.98481 4.99346 4.99427 5.00238 5.02123 5.03892 5.10359 5.16701 5.31318 5.35062 5.36860 5.38683 5.41791 5.42954 5.45771 5.49427 5.55976 5.61953 5.63193 5.64115 5.65317 5.66466 5.71145 5.72392 5.74520 5.76551 6.33877 6.36704 6.40393 6.42214 6.48370 6.52494 6.59499 6.65705 6.68311 14.56271 49.86072 49.88007 49.89314 49.89672 49.90584 49.92217 49.94012 49.94913 49.96578 66.83233 66.84289 66.86350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.855376 -0.353824 -0.427580 -0.385809 0.292477 0.349591 0.261674 0.445457 0.320804 0.328660 0.358704 0.327347 0.293973 0.300663 0.404316 0.316346 0.359600 0.403361 0.495955 0.475898 0.303368 0.300590 -0.769368 -0.609557 -0.631932 -0.577604 -0.630407 -0.768575 -0.680800 -0.683866 -0.674838 -0.00000 7.96314966e-01 -4.31922466e-02 -1.45516057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0240 -0.1098 -0.3699 2.0605 -71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109 6.4212 -1.2663 -5.1549 4.6521 -3.6257 -7.0109 53.4056 38.5430 -25.1928 16.2156 -35.9659 53.5199 -7.8041 -32.4439 -22.9993 8.3886 -1339.3474 -1357.1709 -995.7072 -19.3382 34.6686 92.3612 -122.5114 -57.6397 -0.8719 -469.2057 -386.4292 -352.4754 -52.0515 -31.2234 29.3985 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.995909 5.713E-9 9.015E-6 4.2863622,1.6838078,-5.97017,3.37852,-4.5589372,-2.2265628 C01[X(B1F3H18O9)] -0.2316138 -0.7136962 0.30684 0.000038346 0.000012097 0.000022382 -0.000018837 -0.000016166 -0.000004473 -0.000001568 -0.000007018 -0.000019718 -0.000000962 0.000008301 -0.000001525 -0.000001302 -0.000004428 -0.000000742 0.000000299 0.000004552 -0.000005267 -0.000015342 0.000005591 0.000008499 0.000000723 -0.000000352 0.000013089 -0.000000444 -0.000008932 0.000002680 0.000001151 -0.000008876 0.000009245 -0.000001822 0.000001723 -0.000007542 0.000001462 0.000001716 -0.000004334 -0.000004854 0.000000850 -0.000005244 -0.000003555 0.000007841 -0.000002885 -0.000011187 0.000007968 -0.000002932 -0.000001968 -0.000006908 -0.000004255 0.000005785 0.000009546 -0.000006109 -0.000000063 -0.000012237 -0.000005155 -0.000001665 0.000000897 0.000002956 0.000007876 0.000022328 0.000014972 0.000004090 -0.000000559 -0.000000255 -0.000003258 -0.000000445 -0.000002135 -0.000008036 -0.000001878 0.000006787 0.000004329 0.000002166 -0.000014439 0.000009598 0.000004892 0.000010739 0.000002735 0.000003165 0.000001072 0.000008538 -0.000000850 0.000009924 0.000004637 -0.000000874 0.000006361 -0.000005765 -0.000011009 -0.000002500 -0.000008530 -0.000013242 -0.000023341 -0.000000410 0.000000142 0.000004143 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3359,-.3522,.9995;2.5056,.4426,1.0796;.7307,-.1294,-.2633;1.6979,-1.7244,1.0868;.7479,.0315,2.8916;-.6602,1.4432,1.4956;.4934,-1.143,-1.8203;-.6566,2.4167,-.2881;-1.149,-1.1122,1.7457;-2.0595,1.5963,.841;-1.4858,-2.3083,.8364;-.377,-2.366,-1.9534;2.9786,2.3335,-1.5823;2.494,1.6725,-.2559;-2.7698,-.4876,.5022;-4.1073,.2736,.1505;-2.3238,.4893,-1.616;-1.2072,-.1777,-2.482;.6781,2.4016,-1.2497;-.7959,1.7292,-1.7833;-.0893,-4.2821,.0231;.5999,-2.9184,.2934;.3567,.0124,2.0126;-1.2434,2.0927,1.0491;-1.9009,-1.5976,1.3569;-.1133,-1.572,-2.4424;2.2759,2.3459,-.9266;-3.1528,.3083,.0351;-1.6712,.6766,-2.3198;-.3182,2.5076,-1.266;-.1876,-3.3338,-.1072; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization 9-agua-BF3/ CONF48 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3359,-.3522,.9995;2.5056,.4426,1.0796;.7307,-.1294,-.2633;1.6979,-1.7244,1.0868;.7479,.0315,2.8916;-.6602,1.4432,1.4956;.4934,-1.143,-1.8203;-.6566,2.4167,-.2881;-1.149,-1.1122,1.7457;-2.0595,1.5963,.841;-1.4858,-2.3083,.8364;-.377,-2.366,-1.9534;2.9786,2.3335,-1.5823;2.494,1.6725,-.2559;-2.7698,-.4876,.5022;-4.1073,.2736,.1505;-2.3238,.4893,-1.616;-1.2072,-.1777,-2.482;.6781,2.4016,-1.2497;-.7959,1.7292,-1.7833;-.0893,-4.2821,.0231;.5999,-2.9184,.2934;.3567,.0124,2.0126;-1.2434,2.0927,1.0491;-1.9009,-1.5976,1.3569;-.1133,-1.572,-2.4424;2.2759,2.3459,-.9266;-3.1528,.3083,.0351;-1.6712,.6766,-2.3198;-.3182,2.5076,-1.266;-.1876,-3.3338,-.1072; Optimization 9-agua-BF3/ CONF48 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/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 7 22 23 23 24 26 24 30 23 25 24 28 25 31 26 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4164 1.4179 1.4218 1.4554 1.8156 1.873 1.8058 0.9623 1.8299 0.9805 0.969 1.4958 1.0388 1.8982 0.9758 0.9776 1.8718 0.9739 1.9045 0.969 0.9612 0.9751 1.6485 0.9991 0.9621 1.8564 0.9779 1.7727 0.9856 1.6311 1.002 1.4703 1.0496 0.9623 0.9763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 3 24 25 28 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 11 11 21 1 1 1 1 1 1 2 3 4 7 10 11 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 7 22 26 28 31 29 31 5 6 9 6 9 9 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.3397 109.1379 112.061 108.3664 107.0618 111.7345 109.4648 135.1827 117.1528 148.4916 158.2172 161.4947 163.0965 162.1832 111.5545 111.9088 106.7019 117.9335 117.5527 89.0077 108.4996 104.8991 104.3139 104.3345 106.1293 116.0368 102.0749 93.0089 119.1951 107.2711 125.5504 112.2647 97.0625 123.5467 93.1551 107.1885 108.8029 123.5891 105.4585 105.772 113.5943 107.4198 104.5215 112.4597 122.217 96.7481 106.3345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 23 24 23 2 25 26 27 29 23 24 23 2 25 26 27 29 6 8 9 14 15 18 19 20 6 8 9 14 15 18 19 20 24 30 25 27 28 29 30 30 24 30 25 27 28 29 30 30 13 1 7 7 3 1 1 1 13 1 7 7 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.6394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3458 166.0016 175.0621 171.6027 165.9281 176.6432 179.9504 168.1693 171.3918 187.4764 168.053 187.7809 176.8218 168.7433 191.2081 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 9 9 3 3 1 1 5 5 6 6 6 6 10 10 28 28 24 24 24 31 31 25 25 9 9 9 11 11 11 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 23 23 23 23 23 23 7 7 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 11 11 11 11 25 25 25 25 25 25 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 27 27 7 22 24 24 24 24 24 24 26 26 25 25 25 25 25 25 30 30 30 30 24 24 28 28 28 25 25 31 31 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 14 14 14 7 7 7 22 22 22 5 6 9 5 6 9 5 6 9 13 19 26 31 8 10 8 10 8 10 12 18 11 15 11 15 11 15 19 20 19 20 6 8 15 16 17 9 15 21 22 10 16 17 10 16 17 10 15 16 18 20 17 20 17 20 8 20 8 20 8 19 8 19 11 21 13.7957 131.597 -104.0999 110.3055 -7.9874 -128.6539 -152.9103 -35.1258 82.5949 -51.514 83.0527 178.8601 -170.1679 -35.6013 60.2062 71.3312 -154.1021 -58.2947 -120.4347 21.0345 116.5339 -20.797 -3.4005 104.2571 129.5498 -122.7926 -109.8699 -2.2123 -76.4341 44.28 21.4871 -97.5458 -105.6537 135.3134 133.1515 14.1186 -30.773 87.1689 -140.6247 -22.6828 -65.0886 48.9119 69.4668 -174.4654 -39.9296 -16.5315 99.8251 133.5003 19.339 -9.6089 -136.5178 83.781 -122.8805 110.2106 -29.4907 24.4014 -74.1589 158.9087 93.4836 -27.156 -92.952 18.3952 9.7803 121.1274 176.1239 62.8662 39.9005 -73.3573 13.2797 128.4656 -100.6086 14.5773 -26.8349 -153.2838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00040 0.00048 0.00053 0.00083 0.00086 0.00167 0.00226 0.00229 0.00302 0.00324 0.00389 0.00470 0.00547 0.00569 0.00608 0.00635 0.00741 0.00776 0.00796 0.00851 0.00881 0.00923 0.01051 0.01139 0.01175 0.01206 0.01290 0.01349 0.01426 0.01476 0.01550 0.01623 0.01661 0.01748 0.01891 0.01934 0.02072 0.02158 0.02324 0.02373 0.02519 0.02538 0.02758 0.02810 0.02923 0.03299 0.03548 0.03879 0.04155 0.04553 0.04942 0.05284 0.05420 0.05658 0.05955 0.05986 0.06329 0.06868 0.07107 0.07690 0.08309 0.08884 0.10386 0.14480 0.22850 0.22934 0.24168 0.27732 0.29445 0.35184 0.38211 0.39714 0.39975 0.44217 0.44836 0.45237 0.46407 0.48058 0.48115 0.48398 0.50176 0.51206 0.53751 0.53997 0.54009 0.54397 Angle between quadratic step and forces= 73.70 degrees. 1 2 3 0.00126265 0.00000448 0.00000000 0.00000521 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67670 2.67941 2.68675 2.75031 3.43098 3.53955 3.41243 1.81845 3.45803 1.85285 1.83110 2.82658 1.96304 3.58707 1.84398 1.84739 3.53726 1.84037 3.59908 1.83123 1.81636 1.84269 3.11528 1.88807 1.81804 3.50810 1.84791 3.34990 1.86253 3.08240 1.89360 2.77854 1.98353 1.81839 1.84499 1.89089 1.90482 1.95583 1.89135 1.86858 1.95013 1.91052 2.35938 2.04470 2.59167 2.76141 2.81861 2.84657 2.83063 1.94699 1.95318 1.86230 2.05833 2.05168 1.55348 1.89368 1.83084 1.82062 1.82098 1.85231 2.02522 1.78154 1.62331 2.08035 1.87223 2.19127 1.95939 1.69406 2.15630 1.62586 1.87079 1.89897 2.15704 1.84060 1.84607 1.98259 1.87483 1.82424 1.96279 2.13309 1.68857 1.85589 3.08294 3.09527 2.89727 3.05541 2.99503 2.89599 3.08301 3.14073 2.93511 2.99135 3.27208 2.93308 3.27739 3.08612 2.94513 3.33721 0.24078 2.29680 -1.81689 1.92519 -0.13941 -2.24543 -2.66879 -0.61306 1.44155 -0.89909 1.44954 3.12170 -2.96999 -0.62136 1.05080 1.24497 -2.68959 -1.01743 -2.10198 0.36712 2.03390 -0.36298 -0.05935 1.81963 2.26107 -2.14313 -1.91759 -0.03861 -1.33403 0.77283 0.37502 -1.70250 -1.84400 2.36166 2.32393 0.24642 -0.53709 1.52138 -2.45436 -0.39589 -1.13601 0.85367 1.21242 -3.04500 -0.69690 -0.28853 1.74228 2.33002 0.33753 -0.16771 -2.38268 1.46225 -2.14467 1.92354 -0.51471 0.42588 -1.29432 2.77348 1.63160 -0.47396 -1.62232 0.32106 0.17070 2.11407 3.07394 1.09722 0.69639 -1.28033 0.23177 2.24215 -1.75595 0.25442 -0.46836 -2.67531 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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3.45798 1.85285 1.83117 2.82567 1.96330 3.58718 1.84396 1.84741 3.53686 1.84037 3.59912 1.83113 1.81640 1.84269 3.11574 1.88801 1.81805 3.50897 1.84785 3.34985 1.86250 3.08228 1.89371 2.77991 1.98305 1.81839 1.84495 1.89078 1.90496 1.95593 1.89130 1.86843 1.95018 1.91075 2.35990 2.04463 2.59668 2.76152 2.81856 2.84651 2.83076 1.94702 1.95272 1.86240 2.05872 2.05147 1.55360 1.89396 1.83085 1.82095 1.82096 1.85258 2.02534 1.78167 1.62293 2.08216 1.87191 2.18877 1.95856 1.69390 2.15683 1.62581 1.87073 1.89932 2.15653 1.84044 1.84582 1.98274 1.87484 1.82427 1.96281 2.13308 1.68886 1.85578 3.08294 3.09549 2.89717 3.05498 2.99505 2.89464 3.08338 3.14052 2.93502 2.99163 3.27221 2.93416 3.27758 3.08621 2.94545 3.33750 0.24041 2.29639 -1.81706 1.92835 -0.13633 -2.24230 -2.66889 -0.61325 1.44118 -0.89985 1.44894 3.12111 -2.97058 -0.62179 1.05038 1.24450 -2.68990 -1.01772 -2.09550 0.36815 2.03577 -0.36388 -0.05914 1.82027 2.26132 -2.14246 -1.91747 -0.03807 -1.33864 0.77002 0.37523 -1.70248 -1.84382 2.36166 2.32368 0.24597 -0.53648 1.52211 -2.45407 -0.39547 -1.13757 0.85257 1.21343 -3.04395 -0.69623 -0.28681 1.74439 2.32744 0.33487 -0.16728 -2.38271 1.46255 -2.14447 1.92329 -0.51463 0.42787 -1.29218 2.77580 1.62963 -0.47589 -1.61886 0.32384 0.17398 2.11669 3.06692 1.08994 0.69466 -1.28232 0.23193 2.24225 -1.75543 0.25488 -0.46655 -2.67358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.008011 0.001263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.455271e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1121.0775848663 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) -0.0354639162 0.000000 1.416449 0.000000 1.417885 2.297954 0.000000 1.421765 2.312618 2.302651 0.000000 2.018222 2.557725 3.159008 2.691223 0.000000 2.730245 3.346115 2.738866 3.970035 2.433993 0.000000 3.047374 3.869494 1.873049 3.200071 4.862765 4.360610 0.000000 3.646208 3.970782 2.899605 4.958063 4.215704 2.032076 4.042498 0.000000 2.703563 4.027046 2.921543 2.985585 2.493786 2.613698 3.926213 4.102647 0.000000 3.917994 4.714649 3.461618 5.020476 3.812437 1.552401 4.593902 1.978895 2.997217 0.000000 3.437329 4.853693 3.297027 3.246513 3.832480 3.897478 3.511892 4.927266 1.539860 3.946564 0.000000 3.963428 5.039519 3.014317 3.736312 5.521525 5.146451 1.506925 5.072009 3.981429 5.132193 3.002657 0.000000 4.071542 3.299290 3.585913 5.023077 5.503800 4.848450 4.280149 3.859639 6.323459 5.639035 6.879578 5.786471 0.000000 2.648893 1.815594 2.521087 3.738378 3.955848 3.615158 3.791733 3.237460 5.003238 4.684369 5.734048 5.237700 1.559242 0.000000 4.137957 5.387822 3.601128 4.672467 4.284009 3.027426 4.058582 3.677614 2.136263 2.227533 2.252900 3.909475 6.734116 5.740066 0.000000 5.544440 6.679955 4.872366 6.210377 5.580735 3.880667 5.201634 4.085582 3.635482 2.533707 3.742880 5.030804 7.579943 6.760079 1.578584 0.000000 4.576301 5.530974 3.397486 5.327279 5.473887 3.655124 3.262314 2.873616 3.904673 2.707861 3.813604 3.472248 5.614069 5.144024 2.374895 2.519511 0.000000 4.314897 5.182132 2.946287 4.854722 5.721995 4.329860 2.064386 3.441924 4.330152 3.862084 3.953360 2.399447 4.963523 4.698660 3.382745 3.942570 1.562510 0.000000 3.615959 3.550096 2.716926 4.850065 4.772098 3.201023 3.595027 1.645123 4.965656 3.537547 5.587323 4.933382 2.325421 2.194702 4.827494 5.421127 3.578048 3.424245 0.000000 4.076831 4.555349 2.845214 5.136493 5.207674 3.294155 3.148527 1.651556 4.544448 2.915720 4.862145 4.120044 3.827850 3.627590 3.746170 4.101626 1.974779 2.072055 1.705720 0.000000 4.292794 5.492919 4.242569 3.296569 5.247434 5.939099 3.686641 6.729927 3.760132 6.253469 2.550944 2.767837 7.466980 6.496784 4.670431 6.075767 5.517784 4.936741 6.846936 6.316452 0.000000 2.761448 3.942872 2.847088 1.805779 3.933757 4.696509 2.762476 5.511856 2.903562 5.268337 2.239983 2.511546 6.062978 4.996592 4.160293 5.689268 4.879243 4.298883 5.539875 5.278390 1.551641 0.000000 1.455400 2.381824 2.310738 2.381618 0.962281 1.829911 4.005623 3.478582 1.898196 3.117598 3.188164 4.682344 5.018497 3.531265 3.508089 4.843871 4.536482 4.762683 4.056380 4.322560 4.753890 3.406557 0.000000 3.554279 4.096164 3.249143 4.818966 3.407131 0.980485 4.660439 1.495761 3.281059 0.977596 4.412827 5.444744 4.980724 3.980899 3.047421 3.509722 3.292552 4.198098 3.011985 2.890440 6.559112 5.392612 2.795767 0.000000 3.486512 4.863802 3.421441 3.611159 3.467708 3.287083 4.004266 4.513157 0.975792 3.239151 0.973879 3.724402 6.921175 5.710506 1.648537 3.134480 3.656836 4.151445 5.425808 4.706307 3.502503 3.021604 2.849379 3.760995 0.000000 3.928625 4.829212 2.746260 3.969735 5.635934 4.989818 0.968978 4.565694 4.338710 4.960504 3.629948 0.969045 5.054941 4.701608 4.111405 5.106995 3.133404 1.772693 4.223514 3.434836 3.663848 3.131461 4.751617 5.186245 4.198929 0.000000 3.445762 2.774915 2.992427 4.577678 4.719141 3.911909 4.018582 3.002102 5.552470 4.741571 6.238680 5.504017 0.961178 0.975111 5.960683 6.797046 5.007975 4.573825 1.631137 3.248135 7.101145 5.657793 4.215139 4.043907 6.181558 4.832765 0.000000 4.638398 5.755541 3.919476 5.363484 4.842645 3.103888 4.340896 3.283376 2.993193 1.871835 3.204321 4.337156 6.656697 5.816511 0.999123 0.962065 1.856404 3.218231 4.550644 3.298540 5.518750 4.955961 4.039157 2.803201 2.635670 4.348791 5.877733 0.000000 4.595532 5.390405 3.263179 5.359189 5.781591 4.020854 2.871602 2.860941 4.472268 3.314732 4.348120 3.326670 4.990993 4.753984 3.244370 3.492724 0.977871 0.985608 3.104812 1.470340 5.707939 4.991152 4.829432 3.679338 4.329334 2.738348 4.506380 2.806467 0.000000 4.005881 4.211871 3.009883 5.245006 4.955128 2.979347 3.780636 1.038793 4.781598 2.881359 5.383027 4.922188 3.316510 3.102588 4.255364 4.621062 2.866800 3.078910 1.002047 1.049640 6.914772 5.719860 4.175010 2.527393 5.122239 4.250766 2.621233 3.816379 2.508719 0.000000 3.526385 4.787779 3.337045 2.751548 4.603560 5.060817 2.863174 5.772375 3.048475 5.358053 1.904550 2.093077 6.657267 5.681181 3.891025 5.333266 4.632045 4.079227 5.911790 5.367748 0.962251 0.976329 3.998348 5.647836 2.844916 2.926149 6.244920 4.698642 4.814564 5.956645 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:.1083,-1.6924,-.4494;-.9573,-2.6249,-.413;-.1774,-.6523,.4709;1.3066,-2.3378,-.0382;.295,-1.7362,-2.4585;-.8993,.3303,-1.9816;.5305,-.1015,2.1152;-2.1673,1.1513,-.6223;1.6848,.1607,-1.6283;-.7698,1.8694,-1.8254;2.7213,.5384,-.5539;1.9003,.4872,2.3339;-3.3947,-1.7363,1.6254;-2.3718,-1.8934,.459;1.3193,2.2055,-1.1294;.9218,3.7082,-1.4047;-.1459,2.7397,.6617;-.0153,1.8835,1.9622;-2.7292,.2641,.644;-1.7808,1.6583,.9012;4.0056,-.8625,1.1476;2.5835,-1.3045,.7118;.2506,-1.0758,-1.76;-1.4285,1.1536,-1.9229;2.2788,.8832,-1.3501;.9833,.5813,2.6326;-3.0732,-1.3205,.8206;.5913,2.8833,-1.036;-.6495,2.4278,1.4397;-2.5446,1.2023,.3442;3.1197,-.5308,.9709; 0.4860999 0.4780896 0.3761335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.29D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590901936 -1012.99590902 1 1.009879066231e+03 -4.644159681210e+03 1.500242585010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.73% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.41D+01 1.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D+00 1.83D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-02 1.49D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.08D-05 1.02D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-07 3.30D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-10 8.34D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.53D-13 3.48D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.54D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.611 1.196 94.466 -0.111 -0.549 89.155 111.495 1.454 112.557 -0.072 0.500 107.717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19231.400S Wed Mar 13 19:04:23 2024 -24.65373 -24.65091 -24.65071 -19.18300 -19.15881 -19.15698 -19.14963 -19.14064 -19.13906 -19.13380 -19.12990 -19.12655 -6.86474 -1.20867 -1.16505 -1.16308 -1.08952 -1.04861 -1.04574 -1.04200 -1.03276 -1.02499 -1.02359 -1.01360 -1.01085 -0.59850 -0.59154 -0.57679 -0.57461 -0.57097 -0.56610 -0.55433 -0.54831 -0.54332 -0.53245 -0.53021 -0.51134 -0.50565 -0.45949 -0.44814 -0.44170 -0.43594 -0.43340 -0.42627 -0.41771 -0.41185 -0.41059 -0.40353 -0.39790 -0.39202 -0.38474 -0.37947 -0.36929 -0.35151 -0.35124 -0.34711 -0.34023 -0.33686 -0.33514 -0.32920 -0.32017 -0.02037 0.00160 0.00788 0.01334 0.04788 0.05514 0.06901 0.07195 0.07836 0.08920 0.10199 0.10964 0.11516 0.11984 0.12208 0.12839 0.13588 0.14559 0.15259 0.15323 0.16033 0.16419 0.16821 0.17704 0.18025 0.18259 0.19026 0.19316 0.20041 0.20306 0.21054 0.21477 0.21840 0.22459 0.23012 0.23386 0.23484 0.23997 0.24362 0.24566 0.24919 0.26205 0.26724 0.26813 0.27291 0.27677 0.27831 0.28346 0.29483 0.29970 0.30401 0.31338 0.31937 0.32185 0.32933 0.33239 0.34476 0.35713 0.36221 0.36978 0.38336 0.38428 0.40403 0.41157 0.42829 0.44149 0.45969 0.46444 0.47646 0.47839 0.48783 0.49516 0.50061 0.50751 0.51951 0.52809 0.53012 0.53699 0.55302 0.56020 0.56093 0.57087 0.57995 0.58881 0.59394 0.60728 0.61516 0.62562 0.62692 0.63746 0.64523 0.65061 0.66096 0.67739 0.68986 0.78721 0.93014 0.93462 0.94167 0.95852 0.96342 0.96673 0.97398 0.97904 0.98360 0.98777 0.99540 1.01643 1.02310 1.03322 1.03749 1.04568 1.05335 1.06021 1.06168 1.07027 1.08265 1.08452 1.09549 1.09887 1.10962 1.12051 1.13343 1.14574 1.19429 1.21444 1.22620 1.22793 1.24924 1.27790 1.28828 1.28867 1.29933 1.30289 1.32414 1.33280 1.34139 1.34897 1.36186 1.36491 1.36922 1.38243 1.38455 1.39474 1.41500 1.41857 1.42310 1.43685 1.44638 1.45330 1.47298 1.47536 1.48945 1.50932 1.51156 1.52589 1.53522 1.54061 1.56264 1.57677 1.58449 1.60429 1.62201 1.62624 1.63899 1.65160 1.66258 1.68365 1.69792 1.70809 1.71644 1.72761 1.75149 1.75800 1.78595 1.79349 1.79508 1.81560 1.82880 1.83930 1.87946 1.94829 1.98863 2.01069 2.01529 2.02720 2.05008 2.10431 2.12148 2.14612 2.18332 2.18805 2.21734 2.23119 2.24116 2.26978 2.28148 2.28922 2.30189 2.34726 2.36074 2.38147 2.39179 2.41327 2.42051 2.44267 2.47166 2.48658 2.51383 2.56364 2.62622 2.63223 2.65380 2.67160 2.68376 2.69429 2.70763 2.72357 2.75226 2.77202 2.80568 2.84899 2.85440 2.89001 3.04383 3.05797 3.06487 3.09973 3.11322 3.11484 3.12050 3.12676 3.13679 3.13997 3.14587 3.16346 3.17629 3.18953 3.19299 3.19810 3.21973 3.27181 3.29102 3.29336 3.30338 3.31522 3.34046 3.34826 3.35587 3.36809 3.50739 3.55114 3.66186 3.67315 3.68950 3.69934 3.70619 3.73333 3.75650 3.78126 3.80320 3.81097 3.82085 3.83021 3.83933 3.84974 3.86463 3.87321 3.88846 3.89503 3.89875 3.90656 3.91886 3.93206 3.93930 3.94156 3.95642 3.96560 4.09230 4.22037 4.23735 4.35606 4.64789 4.68866 4.95356 4.98481 4.99346 4.99427 5.00238 5.02123 5.03892 5.10359 5.16701 5.31318 5.35062 5.36860 5.38683 5.41791 5.42954 5.45771 5.49427 5.55976 5.61953 5.63193 5.64115 5.65317 5.66466 5.71145 5.72392 5.74520 5.76551 6.33877 6.36704 6.40393 6.42214 6.48370 6.52494 6.59499 6.65705 6.68311 14.56271 49.86072 49.88007 49.89314 49.89672 49.90584 49.92217 49.94012 49.94913 49.96578 66.83233 66.84289 66.86350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.855376 -0.353824 -0.427580 -0.385809 0.292477 0.349591 0.261674 0.445457 0.320804 0.328660 0.358704 0.327347 0.293973 0.300663 0.404316 0.316346 0.359600 0.403361 0.495955 0.475898 0.303368 0.300590 -0.769368 -0.609556 -0.631932 -0.577604 -0.630407 -0.768575 -0.680800 -0.683866 -0.674838 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.855376 -0.353824 -0.427580 -0.385809 -0.476892 0.068694 0.047577 0.011416 -0.035771 -0.047912 0.082161 0.733444 -0.070881 0.00000 7.96314921e-01 -4.31917773e-02 -1.45516536e-01 9.56106139e+01 1.19568620e+00 9.44656809e+01 -1.10970392e-01 -5.48723432e-01 8.91552186e+01 -3.9497 -2.9356 -0.0008 -0.0003 0.0007 4.1928 39.4649 53.7555 63.2139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4590 53.7553 63.2130 73.7810 75.6134 80.0414 84.9659 87.2020 113.4672 128.8927 142.0552 150.3316 152.7740 166.4236 170.2292 180.7187 189.2000 192.4434 206.2966 232.2611 237.7662 266.9776 280.6660 304.8107 327.1880 333.0501 342.2660 355.9592 364.9562 398.4216 409.3830 426.4833 444.0880 486.6181 491.7551 494.1379 505.5190 519.7901 569.0662 587.2079 616.5965 630.7785 650.1221 693.8819 717.1821 722.0833 742.3123 772.0185 780.2850 832.6933 863.2781 953.0894 976.2133 991.1615 1015.0459 1018.5203 1046.2434 1063.2208 1165.3484 1364.9000 1639.4556 1644.6416 1650.2162 1691.6428 1702.7102 1712.9071 1737.0492 1746.8533 1860.3137 2295.0080 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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/ CONF48 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 1121.0775848663 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) -0.0354639162 0.000000 1.416449 0.000000 1.417885 2.297954 0.000000 1.421765 2.312618 2.302651 0.000000 2.018222 2.557725 3.159008 2.691223 0.000000 2.730245 3.346115 2.738866 3.970035 2.433993 0.000000 3.047374 3.869494 1.873049 3.200071 4.862765 4.360610 0.000000 3.646208 3.970782 2.899605 4.958063 4.215704 2.032076 4.042498 0.000000 2.703563 4.027046 2.921543 2.985585 2.493786 2.613698 3.926213 4.102647 0.000000 3.917994 4.714649 3.461618 5.020476 3.812437 1.552401 4.593902 1.978895 2.997217 0.000000 3.437329 4.853693 3.297027 3.246513 3.832480 3.897478 3.511892 4.927266 1.539860 3.946564 0.000000 3.963428 5.039519 3.014317 3.736312 5.521525 5.146451 1.506925 5.072009 3.981429 5.132193 3.002657 0.000000 4.071542 3.299290 3.585913 5.023077 5.503800 4.848450 4.280149 3.859639 6.323459 5.639035 6.879578 5.786471 0.000000 2.648893 1.815594 2.521087 3.738378 3.955848 3.615158 3.791733 3.237460 5.003238 4.684369 5.734048 5.237700 1.559242 0.000000 4.137957 5.387822 3.601128 4.672467 4.284009 3.027426 4.058582 3.677614 2.136263 2.227533 2.252900 3.909475 6.734116 5.740066 0.000000 5.544440 6.679955 4.872366 6.210377 5.580735 3.880667 5.201634 4.085582 3.635482 2.533707 3.742880 5.030804 7.579943 6.760079 1.578584 0.000000 4.576301 5.530974 3.397486 5.327279 5.473887 3.655124 3.262314 2.873616 3.904673 2.707861 3.813604 3.472248 5.614069 5.144024 2.374895 2.519511 0.000000 4.314897 5.182132 2.946287 4.854722 5.721995 4.329860 2.064386 3.441924 4.330152 3.862084 3.953360 2.399447 4.963523 4.698660 3.382745 3.942570 1.562510 0.000000 3.615959 3.550096 2.716926 4.850065 4.772098 3.201023 3.595027 1.645123 4.965656 3.537547 5.587323 4.933382 2.325421 2.194702 4.827494 5.421127 3.578048 3.424245 0.000000 4.076831 4.555349 2.845214 5.136493 5.207674 3.294155 3.148527 1.651556 4.544448 2.915720 4.862145 4.120044 3.827850 3.627590 3.746170 4.101626 1.974779 2.072055 1.705720 0.000000 4.292794 5.492919 4.242569 3.296569 5.247434 5.939099 3.686641 6.729927 3.760132 6.253469 2.550944 2.767837 7.466980 6.496784 4.670431 6.075767 5.517784 4.936741 6.846936 6.316452 0.000000 2.761448 3.942872 2.847088 1.805779 3.933757 4.696509 2.762476 5.511856 2.903562 5.268337 2.239983 2.511546 6.062978 4.996592 4.160293 5.689268 4.879243 4.298883 5.539875 5.278390 1.551641 0.000000 1.455400 2.381824 2.310738 2.381618 0.962281 1.829911 4.005623 3.478582 1.898196 3.117598 3.188164 4.682344 5.018497 3.531265 3.508089 4.843871 4.536482 4.762683 4.056380 4.322560 4.753890 3.406557 0.000000 3.554279 4.096164 3.249143 4.818966 3.407131 0.980485 4.660439 1.495761 3.281059 0.977596 4.412827 5.444744 4.980724 3.980899 3.047421 3.509722 3.292552 4.198098 3.011985 2.890440 6.559112 5.392612 2.795767 0.000000 3.486512 4.863802 3.421441 3.611159 3.467708 3.287083 4.004266 4.513157 0.975792 3.239151 0.973879 3.724402 6.921175 5.710506 1.648537 3.134480 3.656836 4.151445 5.425808 4.706307 3.502503 3.021604 2.849379 3.760995 0.000000 3.928625 4.829212 2.746260 3.969735 5.635934 4.989818 0.968978 4.565694 4.338710 4.960504 3.629948 0.969045 5.054941 4.701608 4.111405 5.106995 3.133404 1.772693 4.223514 3.434836 3.663848 3.131461 4.751617 5.186245 4.198929 0.000000 3.445762 2.774915 2.992427 4.577678 4.719141 3.911909 4.018582 3.002102 5.552470 4.741571 6.238680 5.504017 0.961178 0.975111 5.960683 6.797046 5.007975 4.573825 1.631137 3.248135 7.101145 5.657793 4.215139 4.043907 6.181558 4.832765 0.000000 4.638398 5.755541 3.919476 5.363484 4.842645 3.103888 4.340896 3.283376 2.993193 1.871835 3.204321 4.337156 6.656697 5.816511 0.999123 0.962065 1.856404 3.218231 4.550644 3.298540 5.518750 4.955961 4.039157 2.803201 2.635670 4.348791 5.877733 0.000000 4.595532 5.390405 3.263179 5.359189 5.781591 4.020854 2.871602 2.860941 4.472268 3.314732 4.348120 3.326670 4.990993 4.753984 3.244370 3.492724 0.977871 0.985608 3.104812 1.470340 5.707939 4.991152 4.829432 3.679338 4.329334 2.738348 4.506380 2.806467 0.000000 4.005881 4.211871 3.009883 5.245006 4.955128 2.979347 3.780636 1.038793 4.781598 2.881359 5.383027 4.922188 3.316510 3.102588 4.255364 4.621062 2.866800 3.078910 1.002047 1.049640 6.914772 5.719860 4.175010 2.527393 5.122239 4.250766 2.621233 3.816379 2.508719 0.000000 3.526385 4.787779 3.337045 2.751548 4.603560 5.060817 2.863174 5.772375 3.048475 5.358053 1.904550 2.093077 6.657267 5.681181 3.891025 5.333266 4.632045 4.079227 5.911790 5.367748 0.962251 0.976329 3.998348 5.647836 2.844916 2.926149 6.244920 4.698642 4.814564 5.956645 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:.1083,-1.6924,-.4494;-.9573,-2.6249,-.413;-.1774,-.6523,.4709;1.3066,-2.3378,-.0382;.295,-1.7362,-2.4585;-.8993,.3303,-1.9816;.5305,-.1015,2.1152;-2.1673,1.1513,-.6223;1.6848,.1607,-1.6283;-.7698,1.8694,-1.8254;2.7213,.5384,-.5539;1.9003,.4872,2.3339;-3.3947,-1.7363,1.6254;-2.3718,-1.8934,.459;1.3193,2.2055,-1.1294;.9218,3.7082,-1.4047;-.1459,2.7397,.6617;-.0153,1.8835,1.9622;-2.7292,.2641,.644;-1.7808,1.6583,.9012;4.0056,-.8625,1.1476;2.5835,-1.3045,.7118;.2506,-1.0758,-1.76;-1.4285,1.1536,-1.9229;2.2788,.8832,-1.3501;.9833,.5813,2.6326;-3.0732,-1.3205,.8206;.5913,2.8833,-1.036;-.6495,2.4278,1.4397;-2.5446,1.2023,.3442;3.1197,-.5308,.9709; 0.4860999 0.4780896 0.3761335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.29D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590901935 -1012.99590902 1 1.009879072043e+03 -4.644159684827e+03 1.500242582814e+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. PT165.100S Wed Mar 13 19:04:44 2024 -24.65373 -24.65091 -24.65071 -19.18300 -19.15881 -19.15698 -19.14963 -19.14064 -19.13906 -19.13380 -19.12990 -19.12655 -6.86474 -1.20867 -1.16505 -1.16308 -1.08952 -1.04861 -1.04574 -1.04200 -1.03276 -1.02499 -1.02359 -1.01360 -1.01085 -0.59850 -0.59154 -0.57679 -0.57461 -0.57097 -0.56610 -0.55433 -0.54831 -0.54332 -0.53245 -0.53021 -0.51134 -0.50565 -0.45949 -0.44814 -0.44170 -0.43594 -0.43340 -0.42627 -0.41771 -0.41185 -0.41059 -0.40353 -0.39790 -0.39202 -0.38474 -0.37947 -0.36929 -0.35151 -0.35124 -0.34711 -0.34023 -0.33686 -0.33514 -0.32920 -0.32017 -0.02037 0.00160 0.00788 0.01334 0.04788 0.05514 0.06901 0.07195 0.07836 0.08920 0.10199 0.10964 0.11516 0.11984 0.12208 0.12839 0.13588 0.14559 0.15259 0.15323 0.16033 0.16419 0.16821 0.17704 0.18025 0.18259 0.19026 0.19316 0.20041 0.20306 0.21054 0.21477 0.21840 0.22459 0.23012 0.23386 0.23484 0.23997 0.24362 0.24566 0.24919 0.26205 0.26724 0.26813 0.27291 0.27677 0.27831 0.28346 0.29483 0.29970 0.30401 0.31338 0.31937 0.32185 0.32933 0.33239 0.34476 0.35713 0.36221 0.36978 0.38336 0.38428 0.40403 0.41157 0.42829 0.44149 0.45969 0.46444 0.47646 0.47839 0.48783 0.49516 0.50061 0.50751 0.51951 0.52809 0.53012 0.53699 0.55302 0.56020 0.56093 0.57087 0.57995 0.58881 0.59394 0.60728 0.61516 0.62562 0.62692 0.63746 0.64523 0.65061 0.66096 0.67739 0.68986 0.78721 0.93014 0.93462 0.94167 0.95852 0.96342 0.96673 0.97398 0.97904 0.98360 0.98777 0.99540 1.01643 1.02310 1.03322 1.03749 1.04568 1.05335 1.06021 1.06168 1.07027 1.08265 1.08452 1.09549 1.09887 1.10962 1.12051 1.13343 1.14574 1.19429 1.21444 1.22620 1.22793 1.24924 1.27790 1.28828 1.28867 1.29933 1.30289 1.32414 1.33280 1.34139 1.34897 1.36186 1.36491 1.36922 1.38243 1.38455 1.39474 1.41500 1.41857 1.42310 1.43685 1.44638 1.45330 1.47298 1.47536 1.48945 1.50932 1.51156 1.52589 1.53522 1.54061 1.56264 1.57677 1.58449 1.60429 1.62201 1.62624 1.63899 1.65160 1.66258 1.68365 1.69792 1.70809 1.71644 1.72761 1.75149 1.75800 1.78595 1.79349 1.79508 1.81560 1.82880 1.83930 1.87946 1.94829 1.98863 2.01069 2.01529 2.02720 2.05008 2.10431 2.12148 2.14612 2.18332 2.18805 2.21734 2.23119 2.24116 2.26978 2.28148 2.28922 2.30189 2.34726 2.36074 2.38147 2.39179 2.41327 2.42051 2.44267 2.47166 2.48658 2.51383 2.56364 2.62622 2.63223 2.65380 2.67160 2.68376 2.69429 2.70763 2.72357 2.75226 2.77202 2.80568 2.84899 2.85440 2.89001 3.04383 3.05797 3.06487 3.09973 3.11322 3.11484 3.12050 3.12676 3.13679 3.13997 3.14587 3.16346 3.17629 3.18953 3.19299 3.19810 3.21973 3.27181 3.29102 3.29336 3.30338 3.31522 3.34046 3.34826 3.35587 3.36809 3.50739 3.55114 3.66186 3.67315 3.68950 3.69934 3.70619 3.73333 3.75650 3.78126 3.80320 3.81097 3.82085 3.83021 3.83933 3.84974 3.86463 3.87321 3.88846 3.89503 3.89875 3.90656 3.91886 3.93206 3.93930 3.94156 3.95642 3.96560 4.09230 4.22037 4.23735 4.35606 4.64789 4.68866 4.95356 4.98481 4.99346 4.99427 5.00238 5.02123 5.03892 5.10359 5.16701 5.31318 5.35062 5.36860 5.38683 5.41791 5.42954 5.45771 5.49427 5.55976 5.61953 5.63193 5.64115 5.65317 5.66466 5.71145 5.72392 5.74520 5.76551 6.33877 6.36704 6.40393 6.42214 6.48370 6.52494 6.59499 6.65705 6.68311 14.56271 49.86072 49.88007 49.89314 49.89672 49.90584 49.92217 49.94012 49.94913 49.96578 66.83233 66.84289 66.86350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.855376 -0.353824 -0.427580 -0.385809 0.292477 0.349591 0.261674 0.445457 0.320804 0.328660 0.358704 0.327346 0.293973 0.300663 0.404316 0.316346 0.359600 0.403361 0.495955 0.475898 0.303368 0.300590 -0.769368 -0.609557 -0.631932 -0.577604 -0.630407 -0.768575 -0.680800 -0.683866 -0.674838 0.00000 2.0240 -0.1098 -0.3699 2.0605 -71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109 6.4212 -1.2663 -5.1549 4.6521 -3.6257 -7.0109 53.4056 38.5430 -25.1928 16.2156 -35.9659 53.5199 -7.8041 -32.4439 -22.9993 8.3886 -1339.3473 -1357.1708 -995.7072 -19.3382 34.6686 92.3612 -122.5114 -57.6397 -0.8719 -469.2057 -386.4292 -352.4754 -52.0515 -31.2234 29.3985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.995909 RMSD=2.462e-09 Dipole=-0.2316136,-0.7136962,0.3068399 Quadrupole=4.2863621,1.6838079,-5.97017,3.3785195,-4.5589359,-2.2265621 PG=C01 [X(B1F3H18O9)] 0 1.3359151324 -0.3522323936 0.999458346 0 2.5055886296 0.4426062822 1.0796099933 0 0.7307344947 -0.1293685881 -0.2632708699 0 1.6978908504 -1.7243669852 1.0868360837 0 0.7478509028 0.0314687532 2.891593346 0 -0.6602027324 1.4431977376 1.4956253495 0 0.4933647697 -1.1430387812 -1.8203329346 0 -0.6566159081 2.4166771825 -0.2880948378 0 -1.1490013661 -1.1121766466 1.7457333078 0 -2.059495384 1.5962974096 0.8410347315 0 -1.4858320137 -2.3083477228 0.8363986613 0 -0.3769995792 -2.365975343 -1.9534257833 0 2.9786075548 2.3335397246 -1.5823319999 0 2.4939904797 1.6725065932 -0.2559022289 0 -2.7698228157 -0.4875727444 0.5021787 0 -4.1072757163 0.2736477537 0.1504803841 0 -2.3237938649 0.489313784 -1.6160461328 0 -1.2072121046 -0.1776590794 -2.4819734168 0 0.6781023636 2.4016050327 -1.2497243329 0 -0.795887261 1.7291861842 -1.7832857339 0 -0.0892955374 -4.2820694876 0.0231195159 0 0.5999442123 -2.9184399448 0.2934000552 0 0.3567357352 0.0124083154 2.0125884999 0 -1.2433957013 2.0926795367 1.0490718636 0 -1.9009214106 -1.5975741375 1.3569202072 0 -0.1132597038 -1.5719837879 -2.4423714122 0 2.2759445139 2.3458957176 -0.9266069908 0 -3.1527842984 0.3083005118 0.0350886934 0 -1.6712123182 0.6766407216 -2.319805787 0 -0.3181884912 2.5076187519 -1.2659947591 0 -0.1875994322 -3.3337683502 -0.1072195183 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3359,-.3522,.9995;2.5056,.4426,1.0796;.7307,-.1294,-.2633;1.6979,-1.7244,1.0868;.7479,.0315,2.8916;-.6602,1.4432,1.4956;.4934,-1.143,-1.8203;-.6566,2.4167,-.2881;-1.149,-1.1122,1.7457;-2.0595,1.5963,.841;-1.4858,-2.3083,.8364;-.377,-2.366,-1.9534;2.9786,2.3335,-1.5823;2.494,1.6725,-.2559;-2.7698,-.4876,.5022;-4.1073,.2736,.1505;-2.3238,.4893,-1.616;-1.2072,-.1777,-2.482;.6781,2.4016,-1.2497;-.7959,1.7292,-1.7833;-.0893,-4.2821,.0231;.5999,-2.9184,.2934;.3567,.0124,2.0126;-1.2434,2.0927,1.0491;-1.9009,-1.5976,1.3569;-.1133,-1.572,-2.4424;2.2759,2.3459,-.9266;-3.1528,.3083,.0351;-1.6712,.6766,-2.3198;-.3182,2.5076,-1.266;-.1876,-3.3338,-.1072; 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/ CONF48 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 1121.0775848663 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) -0.0354639162 0.000000 1.416449 0.000000 1.417885 2.297954 0.000000 1.421765 2.312618 2.302651 0.000000 2.018222 2.557725 3.159008 2.691223 0.000000 2.730245 3.346115 2.738866 3.970035 2.433993 0.000000 3.047374 3.869494 1.873049 3.200071 4.862765 4.360610 0.000000 3.646208 3.970782 2.899605 4.958063 4.215704 2.032076 4.042498 0.000000 2.703563 4.027046 2.921543 2.985585 2.493786 2.613698 3.926213 4.102647 0.000000 3.917994 4.714649 3.461618 5.020476 3.812437 1.552401 4.593902 1.978895 2.997217 0.000000 3.437329 4.853693 3.297027 3.246513 3.832480 3.897478 3.511892 4.927266 1.539860 3.946564 0.000000 3.963428 5.039519 3.014317 3.736312 5.521525 5.146451 1.506925 5.072009 3.981429 5.132193 3.002657 0.000000 4.071542 3.299290 3.585913 5.023077 5.503800 4.848450 4.280149 3.859639 6.323459 5.639035 6.879578 5.786471 0.000000 2.648893 1.815594 2.521087 3.738378 3.955848 3.615158 3.791733 3.237460 5.003238 4.684369 5.734048 5.237700 1.559242 0.000000 4.137957 5.387822 3.601128 4.672467 4.284009 3.027426 4.058582 3.677614 2.136263 2.227533 2.252900 3.909475 6.734116 5.740066 0.000000 5.544440 6.679955 4.872366 6.210377 5.580735 3.880667 5.201634 4.085582 3.635482 2.533707 3.742880 5.030804 7.579943 6.760079 1.578584 0.000000 4.576301 5.530974 3.397486 5.327279 5.473887 3.655124 3.262314 2.873616 3.904673 2.707861 3.813604 3.472248 5.614069 5.144024 2.374895 2.519511 0.000000 4.314897 5.182132 2.946287 4.854722 5.721995 4.329860 2.064386 3.441924 4.330152 3.862084 3.953360 2.399447 4.963523 4.698660 3.382745 3.942570 1.562510 0.000000 3.615959 3.550096 2.716926 4.850065 4.772098 3.201023 3.595027 1.645123 4.965656 3.537547 5.587323 4.933382 2.325421 2.194702 4.827494 5.421127 3.578048 3.424245 0.000000 4.076831 4.555349 2.845214 5.136493 5.207674 3.294155 3.148527 1.651556 4.544448 2.915720 4.862145 4.120044 3.827850 3.627590 3.746170 4.101626 1.974779 2.072055 1.705720 0.000000 4.292794 5.492919 4.242569 3.296569 5.247434 5.939099 3.686641 6.729927 3.760132 6.253469 2.550944 2.767837 7.466980 6.496784 4.670431 6.075767 5.517784 4.936741 6.846936 6.316452 0.000000 2.761448 3.942872 2.847088 1.805779 3.933757 4.696509 2.762476 5.511856 2.903562 5.268337 2.239983 2.511546 6.062978 4.996592 4.160293 5.689268 4.879243 4.298883 5.539875 5.278390 1.551641 0.000000 1.455400 2.381824 2.310738 2.381618 0.962281 1.829911 4.005623 3.478582 1.898196 3.117598 3.188164 4.682344 5.018497 3.531265 3.508089 4.843871 4.536482 4.762683 4.056380 4.322560 4.753890 3.406557 0.000000 3.554279 4.096164 3.249143 4.818966 3.407131 0.980485 4.660439 1.495761 3.281059 0.977596 4.412827 5.444744 4.980724 3.980899 3.047421 3.509722 3.292552 4.198098 3.011985 2.890440 6.559112 5.392612 2.795767 0.000000 3.486512 4.863802 3.421441 3.611159 3.467708 3.287083 4.004266 4.513157 0.975792 3.239151 0.973879 3.724402 6.921175 5.710506 1.648537 3.134480 3.656836 4.151445 5.425808 4.706307 3.502503 3.021604 2.849379 3.760995 0.000000 3.928625 4.829212 2.746260 3.969735 5.635934 4.989818 0.968978 4.565694 4.338710 4.960504 3.629948 0.969045 5.054941 4.701608 4.111405 5.106995 3.133404 1.772693 4.223514 3.434836 3.663848 3.131461 4.751617 5.186245 4.198929 0.000000 3.445762 2.774915 2.992427 4.577678 4.719141 3.911909 4.018582 3.002102 5.552470 4.741571 6.238680 5.504017 0.961178 0.975111 5.960683 6.797046 5.007975 4.573825 1.631137 3.248135 7.101145 5.657793 4.215139 4.043907 6.181558 4.832765 0.000000 4.638398 5.755541 3.919476 5.363484 4.842645 3.103888 4.340896 3.283376 2.993193 1.871835 3.204321 4.337156 6.656697 5.816511 0.999123 0.962065 1.856404 3.218231 4.550644 3.298540 5.518750 4.955961 4.039157 2.803201 2.635670 4.348791 5.877733 0.000000 4.595532 5.390405 3.263179 5.359189 5.781591 4.020854 2.871602 2.860941 4.472268 3.314732 4.348120 3.326670 4.990993 4.753984 3.244370 3.492724 0.977871 0.985608 3.104812 1.470340 5.707939 4.991152 4.829432 3.679338 4.329334 2.738348 4.506380 2.806467 0.000000 4.005881 4.211871 3.009883 5.245006 4.955128 2.979347 3.780636 1.038793 4.781598 2.881359 5.383027 4.922188 3.316510 3.102588 4.255364 4.621062 2.866800 3.078910 1.002047 1.049640 6.914772 5.719860 4.175010 2.527393 5.122239 4.250766 2.621233 3.816379 2.508719 0.000000 3.526385 4.787779 3.337045 2.751548 4.603560 5.060817 2.863174 5.772375 3.048475 5.358053 1.904550 2.093077 6.657267 5.681181 3.891025 5.333266 4.632045 4.079227 5.911790 5.367748 0.962251 0.976329 3.998348 5.647836 2.844916 2.926149 6.244920 4.698642 4.814564 5.956645 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:.1083,-1.6924,-.4494;-.9573,-2.6249,-.413;-.1774,-.6523,.4709;1.3066,-2.3378,-.0382;.295,-1.7362,-2.4585;-.8993,.3303,-1.9816;.5305,-.1015,2.1152;-2.1673,1.1513,-.6223;1.6848,.1607,-1.6283;-.7698,1.8694,-1.8254;2.7213,.5384,-.5539;1.9003,.4872,2.3339;-3.3947,-1.7363,1.6254;-2.3718,-1.8934,.459;1.3193,2.2055,-1.1294;.9218,3.7082,-1.4047;-.1459,2.7397,.6617;-.0153,1.8835,1.9622;-2.7292,.2641,.644;-1.7808,1.6583,.9012;4.0056,-.8625,1.1476;2.5835,-1.3045,.7118;.2506,-1.0758,-1.76;-1.4285,1.1536,-1.9229;2.2788,.8832,-1.3501;.9833,.5813,2.6326;-3.0732,-1.3205,.8206;.5913,2.8833,-1.036;-.6495,2.4278,1.4397;-2.5446,1.2023,.3442;3.1197,-.5308,.9709; 0.4860999 0.4780896 0.3761335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.29D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590901935 -1012.99590902 1 1.009879072043e+03 -4.644159684827e+03 1.500242582814e+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. PT6076.500S Wed Mar 13 19:19:13 2024 -24.65373 -24.65091 -24.65071 -19.18300 -19.15881 -19.15698 -19.14963 -19.14064 -19.13906 -19.13380 -19.12990 -19.12655 -6.86474 -1.20867 -1.16505 -1.16308 -1.08952 -1.04861 -1.04574 -1.04200 -1.03276 -1.02499 -1.02359 -1.01360 -1.01085 -0.59850 -0.59154 -0.57679 -0.57461 -0.57097 -0.56610 -0.55433 -0.54831 -0.54332 -0.53245 -0.53021 -0.51134 -0.50565 -0.45949 -0.44814 -0.44170 -0.43594 -0.43340 -0.42627 -0.41771 -0.41185 -0.41059 -0.40353 -0.39790 -0.39202 -0.38474 -0.37947 -0.36929 -0.35151 -0.35124 -0.34711 -0.34023 -0.33686 -0.33514 -0.32920 -0.32017 -0.02037 0.00160 0.00788 0.01334 0.04788 0.05514 0.06901 0.07195 0.07836 0.08920 0.10199 0.10964 0.11516 0.11984 0.12208 0.12839 0.13588 0.14559 0.15259 0.15323 0.16033 0.16419 0.16821 0.17704 0.18025 0.18259 0.19026 0.19316 0.20041 0.20306 0.21054 0.21477 0.21840 0.22459 0.23012 0.23386 0.23484 0.23997 0.24362 0.24566 0.24919 0.26205 0.26724 0.26813 0.27291 0.27677 0.27831 0.28346 0.29483 0.29970 0.30401 0.31338 0.31937 0.32185 0.32933 0.33239 0.34476 0.35713 0.36221 0.36978 0.38336 0.38428 0.40403 0.41157 0.42829 0.44149 0.45969 0.46444 0.47646 0.47839 0.48783 0.49516 0.50061 0.50751 0.51951 0.52809 0.53012 0.53699 0.55302 0.56020 0.56093 0.57087 0.57995 0.58881 0.59394 0.60728 0.61516 0.62562 0.62692 0.63746 0.64523 0.65061 0.66096 0.67739 0.68986 0.78721 0.93014 0.93462 0.94167 0.95852 0.96342 0.96673 0.97398 0.97904 0.98360 0.98777 0.99540 1.01643 1.02310 1.03322 1.03749 1.04568 1.05335 1.06021 1.06168 1.07027 1.08265 1.08452 1.09549 1.09887 1.10962 1.12051 1.13343 1.14574 1.19429 1.21444 1.22620 1.22793 1.24924 1.27790 1.28828 1.28867 1.29933 1.30289 1.32414 1.33280 1.34139 1.34897 1.36186 1.36491 1.36922 1.38243 1.38455 1.39474 1.41500 1.41857 1.42310 1.43685 1.44638 1.45330 1.47298 1.47536 1.48945 1.50932 1.51156 1.52589 1.53522 1.54061 1.56264 1.57677 1.58449 1.60429 1.62201 1.62624 1.63899 1.65160 1.66258 1.68365 1.69792 1.70809 1.71644 1.72761 1.75149 1.75800 1.78595 1.79349 1.79508 1.81560 1.82880 1.83930 1.87946 1.94829 1.98863 2.01069 2.01529 2.02720 2.05008 2.10431 2.12148 2.14612 2.18332 2.18805 2.21734 2.23119 2.24116 2.26978 2.28148 2.28922 2.30189 2.34726 2.36074 2.38147 2.39179 2.41327 2.42051 2.44267 2.47166 2.48658 2.51383 2.56364 2.62622 2.63223 2.65380 2.67160 2.68376 2.69429 2.70763 2.72357 2.75226 2.77202 2.80568 2.84899 2.85440 2.89001 3.04383 3.05797 3.06487 3.09973 3.11322 3.11484 3.12050 3.12676 3.13679 3.13997 3.14587 3.16346 3.17629 3.18953 3.19299 3.19810 3.21973 3.27181 3.29102 3.29336 3.30338 3.31522 3.34046 3.34826 3.35587 3.36809 3.50739 3.55114 3.66186 3.67315 3.68950 3.69934 3.70619 3.73333 3.75650 3.78126 3.80320 3.81097 3.82085 3.83021 3.83933 3.84974 3.86463 3.87321 3.88846 3.89503 3.89875 3.90656 3.91886 3.93206 3.93930 3.94156 3.95642 3.96560 4.09230 4.22037 4.23735 4.35606 4.64789 4.68866 4.95356 4.98481 4.99346 4.99427 5.00238 5.02123 5.03892 5.10359 5.16701 5.31318 5.35062 5.36860 5.38683 5.41791 5.42954 5.45771 5.49427 5.55976 5.61953 5.63193 5.64115 5.65317 5.66466 5.71145 5.72392 5.74520 5.76551 6.33877 6.36704 6.40393 6.42214 6.48370 6.52494 6.59499 6.65705 6.68311 14.56271 49.86072 49.88007 49.89314 49.89672 49.90584 49.92217 49.94012 49.94913 49.96578 66.83233 66.84289 66.86350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.855376 -0.353824 -0.427580 -0.385809 0.292477 0.349591 0.261674 0.445457 0.320804 0.328660 0.358704 0.327346 0.293973 0.300663 0.404316 0.316346 0.359600 0.403361 0.495955 0.475898 0.303368 0.300590 -0.769368 -0.609557 -0.631932 -0.577604 -0.630407 -0.768575 -0.680800 -0.683866 -0.674838 0.00000 2.0240 -0.1098 -0.3699 2.0605 -71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109 6.4212 -1.2663 -5.1549 4.6521 -3.6257 -7.0109 53.4056 38.5430 -25.1928 16.2156 -35.9659 53.5199 -7.8041 -32.4439 -22.9993 8.3886 -1339.3473 -1357.1708 -995.7072 -19.3382 34.6686 92.3612 -122.5114 -57.6397 -0.8719 -469.2057 -386.4292 -352.4754 -52.0515 -31.2234 29.3985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.995909 RMSD=2.462e-09 Dipole=-0.2316136,-0.7136962,0.3068399 Quadrupole=4.2863621,1.6838079,-5.97017,3.3785195,-4.5589359,-2.2265621 PG=C01 [X(B1F3H18O9)] 0 1.3359151324 -0.3522323936 0.999458346 0 2.5055886296 0.4426062822 1.0796099933 0 0.7307344947 -0.1293685881 -0.2632708699 0 1.6978908504 -1.7243669852 1.0868360837 0 0.7478509028 0.0314687532 2.891593346 0 -0.6602027324 1.4431977376 1.4956253495 0 0.4933647697 -1.1430387812 -1.8203329346 0 -0.6566159081 2.4166771825 -0.2880948378 0 -1.1490013661 -1.1121766466 1.7457333078 0 -2.059495384 1.5962974096 0.8410347315 0 -1.4858320137 -2.3083477228 0.8363986613 0 -0.3769995792 -2.365975343 -1.9534257833 0 2.9786075548 2.3335397246 -1.5823319999 0 2.4939904797 1.6725065932 -0.2559022289 0 -2.7698228157 -0.4875727444 0.5021787 0 -4.1072757163 0.2736477537 0.1504803841 0 -2.3237938649 0.489313784 -1.6160461328 0 -1.2072121046 -0.1776590794 -2.4819734168 0 0.6781023636 2.4016050327 -1.2497243329 0 -0.795887261 1.7291861842 -1.7832857339 0 -0.0892955374 -4.2820694876 0.0231195159 0 0.5999442123 -2.9184399448 0.2934000552 0 0.3567357352 0.0124083154 2.0125884999 0 -1.2433957013 2.0926795367 1.0490718636 0 -1.9009214106 -1.5975741375 1.3569202072 0 -0.1132597038 -1.5719837879 -2.4423714122 0 2.2759445139 2.3458957176 -0.9266069908 0 -3.1527842984 0.3083005118 0.0350886934 0 -1.6712123182 0.6766407216 -2.319805787 0 -0.3181884912 2.5076187519 -1.2659947591 0 -0.1875994322 -3.3337683502 -0.1072195183 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3359,-.3522,.9995;2.5056,.4426,1.0796;.7307,-.1294,-.2633;1.6979,-1.7244,1.0868;.7479,.0315,2.8916;-.6602,1.4432,1.4956;.4934,-1.143,-1.8203;-.6566,2.4167,-.2881;-1.149,-1.1122,1.7457;-2.0595,1.5963,.841;-1.4858,-2.3083,.8364;-.377,-2.366,-1.9534;2.9786,2.3335,-1.5823;2.494,1.6725,-.2559;-2.7698,-.4876,.5022;-4.1073,.2736,.1505;-2.3238,.4893,-1.616;-1.2072,-.1777,-2.482;.6781,2.4016,-1.2497;-.7959,1.7292,-1.7833;-.0893,-4.2821,.0231;.5999,-2.9184,.2934;.3567,.0124,2.0126;-1.2434,2.0927,1.0491;-1.9009,-1.5976,1.3569;-.1133,-1.572,-2.4424;2.2759,2.3459,-.9266;-3.1528,.3083,.0351;-1.6712,.6766,-2.3198;-.3182,2.5076,-1.266;-.1876,-3.3338,-.1072; 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/ CONF48 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 1121.0775848663 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) -0.0354639162 0.000000 1.416449 0.000000 1.417885 2.297954 0.000000 1.421765 2.312618 2.302651 0.000000 2.018222 2.557725 3.159008 2.691223 0.000000 2.730245 3.346115 2.738866 3.970035 2.433993 0.000000 3.047374 3.869494 1.873049 3.200071 4.862765 4.360610 0.000000 3.646208 3.970782 2.899605 4.958063 4.215704 2.032076 4.042498 0.000000 2.703563 4.027046 2.921543 2.985585 2.493786 2.613698 3.926213 4.102647 0.000000 3.917994 4.714649 3.461618 5.020476 3.812437 1.552401 4.593902 1.978895 2.997217 0.000000 3.437329 4.853693 3.297027 3.246513 3.832480 3.897478 3.511892 4.927266 1.539860 3.946564 0.000000 3.963428 5.039519 3.014317 3.736312 5.521525 5.146451 1.506925 5.072009 3.981429 5.132193 3.002657 0.000000 4.071542 3.299290 3.585913 5.023077 5.503800 4.848450 4.280149 3.859639 6.323459 5.639035 6.879578 5.786471 0.000000 2.648893 1.815594 2.521087 3.738378 3.955848 3.615158 3.791733 3.237460 5.003238 4.684369 5.734048 5.237700 1.559242 0.000000 4.137957 5.387822 3.601128 4.672467 4.284009 3.027426 4.058582 3.677614 2.136263 2.227533 2.252900 3.909475 6.734116 5.740066 0.000000 5.544440 6.679955 4.872366 6.210377 5.580735 3.880667 5.201634 4.085582 3.635482 2.533707 3.742880 5.030804 7.579943 6.760079 1.578584 0.000000 4.576301 5.530974 3.397486 5.327279 5.473887 3.655124 3.262314 2.873616 3.904673 2.707861 3.813604 3.472248 5.614069 5.144024 2.374895 2.519511 0.000000 4.314897 5.182132 2.946287 4.854722 5.721995 4.329860 2.064386 3.441924 4.330152 3.862084 3.953360 2.399447 4.963523 4.698660 3.382745 3.942570 1.562510 0.000000 3.615959 3.550096 2.716926 4.850065 4.772098 3.201023 3.595027 1.645123 4.965656 3.537547 5.587323 4.933382 2.325421 2.194702 4.827494 5.421127 3.578048 3.424245 0.000000 4.076831 4.555349 2.845214 5.136493 5.207674 3.294155 3.148527 1.651556 4.544448 2.915720 4.862145 4.120044 3.827850 3.627590 3.746170 4.101626 1.974779 2.072055 1.705720 0.000000 4.292794 5.492919 4.242569 3.296569 5.247434 5.939099 3.686641 6.729927 3.760132 6.253469 2.550944 2.767837 7.466980 6.496784 4.670431 6.075767 5.517784 4.936741 6.846936 6.316452 0.000000 2.761448 3.942872 2.847088 1.805779 3.933757 4.696509 2.762476 5.511856 2.903562 5.268337 2.239983 2.511546 6.062978 4.996592 4.160293 5.689268 4.879243 4.298883 5.539875 5.278390 1.551641 0.000000 1.455400 2.381824 2.310738 2.381618 0.962281 1.829911 4.005623 3.478582 1.898196 3.117598 3.188164 4.682344 5.018497 3.531265 3.508089 4.843871 4.536482 4.762683 4.056380 4.322560 4.753890 3.406557 0.000000 3.554279 4.096164 3.249143 4.818966 3.407131 0.980485 4.660439 1.495761 3.281059 0.977596 4.412827 5.444744 4.980724 3.980899 3.047421 3.509722 3.292552 4.198098 3.011985 2.890440 6.559112 5.392612 2.795767 0.000000 3.486512 4.863802 3.421441 3.611159 3.467708 3.287083 4.004266 4.513157 0.975792 3.239151 0.973879 3.724402 6.921175 5.710506 1.648537 3.134480 3.656836 4.151445 5.425808 4.706307 3.502503 3.021604 2.849379 3.760995 0.000000 3.928625 4.829212 2.746260 3.969735 5.635934 4.989818 0.968978 4.565694 4.338710 4.960504 3.629948 0.969045 5.054941 4.701608 4.111405 5.106995 3.133404 1.772693 4.223514 3.434836 3.663848 3.131461 4.751617 5.186245 4.198929 0.000000 3.445762 2.774915 2.992427 4.577678 4.719141 3.911909 4.018582 3.002102 5.552470 4.741571 6.238680 5.504017 0.961178 0.975111 5.960683 6.797046 5.007975 4.573825 1.631137 3.248135 7.101145 5.657793 4.215139 4.043907 6.181558 4.832765 0.000000 4.638398 5.755541 3.919476 5.363484 4.842645 3.103888 4.340896 3.283376 2.993193 1.871835 3.204321 4.337156 6.656697 5.816511 0.999123 0.962065 1.856404 3.218231 4.550644 3.298540 5.518750 4.955961 4.039157 2.803201 2.635670 4.348791 5.877733 0.000000 4.595532 5.390405 3.263179 5.359189 5.781591 4.020854 2.871602 2.860941 4.472268 3.314732 4.348120 3.326670 4.990993 4.753984 3.244370 3.492724 0.977871 0.985608 3.104812 1.470340 5.707939 4.991152 4.829432 3.679338 4.329334 2.738348 4.506380 2.806467 0.000000 4.005881 4.211871 3.009883 5.245006 4.955128 2.979347 3.780636 1.038793 4.781598 2.881359 5.383027 4.922188 3.316510 3.102588 4.255364 4.621062 2.866800 3.078910 1.002047 1.049640 6.914772 5.719860 4.175010 2.527393 5.122239 4.250766 2.621233 3.816379 2.508719 0.000000 3.526385 4.787779 3.337045 2.751548 4.603560 5.060817 2.863174 5.772375 3.048475 5.358053 1.904550 2.093077 6.657267 5.681181 3.891025 5.333266 4.632045 4.079227 5.911790 5.367748 0.962251 0.976329 3.998348 5.647836 2.844916 2.926149 6.244920 4.698642 4.814564 5.956645 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:.1083,-1.6924,-.4494;-.9573,-2.6249,-.413;-.1774,-.6523,.4709;1.3066,-2.3378,-.0382;.295,-1.7362,-2.4585;-.8993,.3303,-1.9816;.5305,-.1015,2.1152;-2.1673,1.1513,-.6223;1.6848,.1607,-1.6283;-.7698,1.8694,-1.8254;2.7213,.5384,-.5539;1.9003,.4872,2.3339;-3.3947,-1.7363,1.6254;-2.3718,-1.8934,.459;1.3193,2.2055,-1.1294;.9218,3.7082,-1.4047;-.1459,2.7397,.6617;-.0153,1.8835,1.9622;-2.7292,.2641,.644;-1.7808,1.6583,.9012;4.0056,-.8625,1.1476;2.5835,-1.3045,.7118;.2506,-1.0758,-1.76;-1.4285,1.1536,-1.9229;2.2788,.8832,-1.3501;.9833,.5813,2.6326;-3.0732,-1.3205,.8206;.5913,2.8833,-1.036;-.6495,2.4278,1.4397;-2.5446,1.2023,.3442;3.1197,-.5308,.9709; 0.4860999 0.4780896 0.3761335 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= 4.00D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00317909868 -1013.04538176561 -0.042202666928 -1013.04559197536 -0.000210209746 -1013.04589770820 -0.000305732847 -1013.04591528455 -0.000017576347 -1013.04591680404 -0.000001519489 -1013.04591692666 -0.000000122620 -1013.04591694459 -0.000000017933 -1013.04591694472 -0.000000000131 -1013.04591694487 -0.000000000152 -1013.04591694 10 1.009731545100e+03 -4.644439029689e+03 1.500619446694e+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. PT5868.500S Wed Mar 13 19:31:32 2024 -24.64864 -24.64754 -24.64678 -19.18230 -19.15554 -19.15552 -19.14775 -19.13994 -19.13503 -19.13346 -19.12800 -19.12557 -6.85238 -1.20248 -1.15952 -1.15813 -1.08785 -1.04461 -1.04297 -1.03921 -1.03032 -1.02266 -1.01984 -1.01079 -1.00805 -0.59671 -0.58598 -0.57508 -0.57055 -0.56773 -0.56320 -0.55168 -0.54634 -0.54022 -0.52851 -0.52682 -0.50656 -0.50066 -0.45762 -0.44661 -0.44003 -0.43323 -0.43073 -0.42334 -0.41680 -0.41073 -0.40902 -0.40160 -0.39602 -0.38972 -0.38346 -0.37654 -0.36652 -0.35089 -0.34907 -0.34558 -0.34008 -0.33689 -0.33267 -0.32796 -0.31990 -0.01937 0.00212 0.00807 0.01281 0.04738 0.05430 0.06826 0.07106 0.07732 0.08849 0.10144 0.10865 0.11453 0.11864 0.12099 0.12763 0.13489 0.14385 0.15088 0.15179 0.15966 0.16181 0.16510 0.17486 0.17697 0.17806 0.18730 0.19099 0.19562 0.20113 0.20401 0.21184 0.21377 0.21740 0.22523 0.22876 0.23117 0.23706 0.23729 0.24034 0.24654 0.25834 0.25916 0.26438 0.26945 0.27381 0.27581 0.27909 0.28646 0.29517 0.29810 0.30296 0.30929 0.31279 0.31843 0.32745 0.32954 0.34264 0.35459 0.35932 0.36727 0.37214 0.38516 0.39658 0.40845 0.41341 0.41686 0.43296 0.44388 0.44863 0.46224 0.46636 0.47117 0.47976 0.48401 0.48677 0.49113 0.49926 0.50618 0.51689 0.51851 0.52311 0.52755 0.53645 0.54431 0.54677 0.56152 0.56292 0.57334 0.57935 0.59089 0.59852 0.60551 0.61431 0.62046 0.63013 0.63875 0.64594 0.64794 0.65666 0.66603 0.67065 0.69418 0.69538 0.69994 0.71162 0.72097 0.72626 0.74437 0.76134 0.76559 0.78789 0.79067 0.80053 0.80502 0.81308 0.82395 0.82935 0.84722 0.84863 0.85505 0.87061 0.88090 0.89058 0.89603 0.90705 0.91121 0.91569 0.92425 0.93716 0.93885 0.94215 0.94832 0.95841 0.96140 0.96218 0.97224 0.97879 0.98028 0.98236 0.99659 1.00207 1.00456 1.01593 1.02014 1.02399 1.03160 1.03556 1.04348 1.04610 1.05859 1.06352 1.07265 1.08420 1.09174 1.09292 1.10366 1.10736 1.11566 1.12508 1.13480 1.13895 1.14586 1.15338 1.15725 1.16115 1.17880 1.18560 1.18732 1.19130 1.20689 1.21029 1.22346 1.22856 1.24073 1.24213 1.25279 1.26561 1.26790 1.28841 1.29329 1.30005 1.31317 1.32100 1.32606 1.33020 1.33543 1.34666 1.35145 1.36581 1.37657 1.38528 1.39110 1.40066 1.40874 1.41167 1.41406 1.42109 1.42746 1.43620 1.45132 1.46029 1.46610 1.47265 1.48352 1.50296 1.50420 1.51116 1.51796 1.53283 1.53498 1.54633 1.55274 1.56165 1.57432 1.58594 1.59159 1.60142 1.60960 1.62377 1.62547 1.64253 1.64745 1.66529 1.68334 1.68748 1.68861 1.69708 1.71389 1.73441 1.73954 1.75897 1.77039 1.78401 1.78666 1.81988 1.83148 1.85176 1.86378 1.88572 1.90437 1.92319 1.93269 1.95196 1.97303 1.99630 2.01438 2.01780 2.04831 2.06134 2.07716 2.10131 2.10740 2.13796 2.15512 2.17829 2.19994 2.21215 2.22912 2.23999 2.24723 2.28716 2.30720 2.32204 2.34770 2.36831 2.38471 2.40596 2.52920 2.57380 2.60593 2.66510 2.68824 2.70753 2.72296 2.73789 2.74225 2.75920 2.77929 2.79227 2.80182 2.81644 2.81999 2.83611 2.83947 2.85666 2.88798 2.91131 2.93915 2.98116 3.00472 3.01402 3.03661 3.07404 3.12434 3.14471 3.15584 3.20099 3.20425 3.21920 3.24115 3.25043 3.26637 3.27010 3.29508 3.30270 3.31529 3.32878 3.33463 3.35686 3.36113 3.36737 3.38674 3.38829 3.39776 3.40793 3.41835 3.42144 3.42934 3.44164 3.45720 3.45893 3.46198 3.47434 3.48508 3.48860 3.50090 3.51519 3.51766 3.52318 3.54147 3.56164 3.56713 3.56774 3.57713 3.60568 3.63045 3.63865 3.66290 3.74036 3.78223 3.81537 3.81751 3.87943 3.88786 3.92848 3.93959 3.95479 3.98906 3.99645 4.03262 4.03647 4.03749 4.07075 4.08078 4.09226 4.10782 4.11524 4.13142 4.14757 4.15700 4.18737 4.19187 4.21124 4.24285 4.24586 4.26475 4.30153 4.32358 4.33114 4.34235 4.35357 4.36468 4.37589 4.38519 4.41065 4.42405 4.60863 4.62388 4.63953 4.64222 4.66154 4.67071 4.67902 4.70659 4.71789 4.71960 4.72720 4.73412 4.75583 4.76040 4.77472 4.78493 4.79953 4.83423 4.83535 4.86276 4.87370 4.87762 4.88811 4.89332 4.90383 4.91490 4.92864 4.94955 4.96753 4.98076 5.01159 5.03419 5.04027 5.04710 5.04930 5.06884 5.07519 5.09614 5.10161 5.11346 5.12365 5.13245 5.14095 5.15906 5.17054 5.18386 5.18868 5.20275 5.21988 5.22288 5.23495 5.23815 5.24534 5.25372 5.27360 5.28252 5.29368 5.29808 5.31353 5.31656 5.33028 5.34510 5.36058 5.36550 5.37798 5.39142 5.40691 5.41056 5.42345 5.43250 5.44407 5.44888 5.46446 5.46747 5.48059 5.48267 5.50812 5.52296 5.52508 5.53318 5.54520 5.54812 5.55867 5.56245 5.57088 5.57828 5.59305 5.61029 5.61749 5.62172 5.63257 5.64522 5.66006 5.68447 5.71461 5.71838 5.72780 5.74579 5.74917 5.76445 5.78073 5.79278 5.81826 5.83484 5.84911 5.87044 5.88866 5.91240 5.97155 6.11776 6.46206 6.49105 6.52885 6.55590 6.59305 6.63631 6.65002 6.65686 6.66240 6.68232 6.69476 6.70356 6.73146 6.75125 6.77177 6.80040 6.85606 6.86289 6.87279 6.91140 6.92516 6.96026 6.97872 6.99288 6.99375 7.00357 7.01618 7.02404 7.02747 7.05041 7.05690 7.05933 7.07224 7.08368 7.10060 7.12516 7.14568 7.15782 7.17079 7.25974 7.35042 7.38546 7.39349 7.44978 7.48105 7.66486 8.04552 8.10412 14.33984 14.34275 14.35117 14.36672 14.38266 14.38405 14.38750 14.39668 14.40616 14.40855 14.41139 14.42191 14.42256 14.43544 14.43860 14.44640 14.45746 14.45922 14.46465 14.47071 14.47472 14.48037 14.50168 14.50327 14.51995 14.53608 14.58174 14.65454 14.65833 14.66411 14.66853 14.67721 14.67753 14.68467 14.69390 14.81317 14.87892 14.98046 15.02637 15.04594 15.05129 15.05301 15.05627 15.08172 15.11636 16.04582 19.36355 19.36853 19.37745 19.37915 19.40355 19.41634 19.43622 19.44953 19.47941 19.50499 19.54526 19.55437 19.60644 19.62779 19.67604 49.99109 49.99801 50.01361 50.02934 50.03734 50.05600 50.06611 50.09004 50.18007 66.99514 67.06682 67.07573 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 1.050313 -0.420220 -0.264811 -0.454084 0.262167 0.394551 0.318776 0.565787 0.350060 0.328122 0.352457 0.300491 0.237681 0.315978 0.490516 0.273194 0.357771 0.418203 0.524714 0.600683 0.263961 0.325890 -0.964087 -0.708732 -0.700262 -0.652340 -0.602093 -0.765209 -0.748436 -0.833919 -0.617124 -0.00000 1.7301 0.1400 -0.3367 1.7681 -70.9627 -78.8430 -82.4607 4.3640 -3.4402 -6.5068 6.4594 -1.4209 -5.0386 4.3640 -3.4402 -6.5068 49.3974 38.2643 -23.3113 14.9671 -33.3224 51.8129 -7.9132 -30.4580 -22.4230 8.0724 -1326.5600 -1347.8088 -983.4238 -18.0764 33.9383 86.8383 -117.6326 -54.7597 2.0312 -468.1998 -383.4519 -350.3490 -50.6967 -31.4012 28.4924 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0459169 RMSD=2.568e-09 Dipole=-0.2843639,-0.5887327,0.2375482 Quadrupole=3.868448,1.8229175,-5.6913655,3.3236383,-4.2819454,-2.2036007 PG=C01[X(B1F3H18O9)] 0 1.3359151324 -0.3522323936 0.999458346 0 2.5055886296 0.4426062822 1.0796099933 0 0.7307344947 -0.1293685881 -0.2632708699 0 1.6978908504 -1.7243669852 1.0868360837 0 0.7478509028 0.0314687532 2.891593346 0 -0.6602027324 1.4431977376 1.4956253495 0 0.4933647697 -1.1430387812 -1.8203329346 0 -0.6566159081 2.4166771825 -0.2880948378 0 -1.1490013661 -1.1121766466 1.7457333078 0 -2.059495384 1.5962974096 0.8410347315 0 -1.4858320137 -2.3083477228 0.8363986613 0 -0.3769995792 -2.365975343 -1.9534257833 0 2.9786075548 2.3335397246 -1.5823319999 0 2.4939904797 1.6725065932 -0.2559022289 0 -2.7698228157 -0.4875727444 0.5021787 0 -4.1072757163 0.2736477537 0.1504803841 0 -2.3237938649 0.489313784 -1.6160461328 0 -1.2072121046 -0.1776590794 -2.4819734168 0 0.6781023636 2.4016050327 -1.2497243329 0 -0.795887261 1.7291861842 -1.7832857339 0 -0.0892955374 -4.2820694876 0.0231195159 0 0.5999442123 -2.9184399448 0.2934000552 0 0.3567357352 0.0124083154 2.0125884999 0 -1.2433957013 2.0926795367 1.0490718636 0 -1.9009214106 -1.5975741375 1.3569202072 0 -0.1132597038 -1.5719837879 -2.4423714122 0 2.2759445139 2.3458957176 -0.9266069908 0 -3.1527842984 0.3083005118 0.0350886934 0 -1.6712123182 0.6766407216 -2.319805787 0 -0.3181884912 2.5076187519 -1.2659947591 0 -0.1875994322 -3.3337683502 -0.1072195183