Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 9-agua-BF3/ CONF153 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:.9621,-1.146,.5966;.1815,.0134,.7738;.4534,-2.1773,1.4333;.8237,-1.5778,-.7666;2.9088,-1.5775,.9703;-.7159,2.5936,-.0362;-1.9562,-1.6469,-.5664;-1.2276,1.5305,-1.5283;-2.9877,1.4072,2.1508;-2.1289,1.9054,.0869;-2.847,.1095,1.3236;-.6414,-1.9827,-1.2611;1.4643,2.5119,.5263;.522,1.8843,1.5288;-1.368,-1.7971,1.6386;-2.7955,-2.4089,1.6943;2.1027,.9407,-1.7682;1.6954,-.5151,-2.0042;.057,.6714,-2.343;-1.2803,-.1452,-1.9714;2.8336,.6694,.2912;3.8007,1.7942,-.2371;2.3287,-.8133,.9285;-1.5279,2.3575,-.5548;-3.0704,1.0564,1.2594;-1.535,-1.6542,-1.4418;.6418,2.6938,1.017;-2.2886,-1.6656,1.3539;1.6099,.3689,-2.3899;-.9495,.7517,-2.2807;2.8827,1.5083,-.2319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124584/Gau-113690.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124584/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF15 #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/ CONF153 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 15 12 23 24 27 26 28 24 30 25 24 25 25 28 26 27 27 28 28 29 31 29 29 30 26 30 23 31 31 1.4089 1.4221 1.4366 1.4451 1.872 1.5985 0.9603 0.992 1.7212 0.9714 1.9489 1.3122 1.118 0.9615 0.9886 1.7268 0.975 1.8611 0.969 0.9748 0.9652 0.9725 0.962 0.9779 1.814 0.9683 1.5827 1.0117 1.6194 1.0047 1.691 0.9899 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 26 4 3 29 23 1 1 5 6 6 8 9 9 10 7 7 12 6 6 13 7 7 7 11 11 15 17 17 18 8 8 19 17 17 21 1 1 1 1 1 1 3 4 7 12 15 17 21 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 15 12 28 26 28 31 31 5 21 21 8 10 10 10 11 11 12 20 20 13 14 14 11 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.9384 108.2605 107.7933 107.8116 111.7209 112.2232 105.3838 117.2544 164.096 144.7878 156.4051 159.7231 163.1537 113.4549 113.4318 122.2626 110.5215 105.4939 109.4222 113.781 105.8759 113.4082 103.5527 110.8485 103.4082 110.2843 100.2376 102.4307 91.4895 97.3688 116.4855 114.6929 125.7808 106.8996 103.6538 111.3349 104.4359 110.1369 109.4387 105.9994 99.2698 119.9323 107.5906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 24 24 24 25 29 26 24 24 24 25 29 26 6 8 10 11 19 20 6 8 10 11 19 20 27 30 25 28 30 30 27 30 25 28 30 30 1 1 1 2 1 2 1 1 1 2 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7031 175.8848 175.3337 175.2459 174.4762 186.59 178.1314 178.3238 182.0405 184.9302 171.386 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 23 2 3 23 2 2 3 3 4 4 1 1 6 6 8 8 8 8 10 10 28 28 26 26 26 6 6 10 10 9 9 9 10 10 10 4 4 3 3 3 31 31 29 29 7 7 12 12 17 17 18 18 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 3 4 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 12 12 15 15 15 17 17 17 17 26 26 26 26 29 29 29 29 21 21 21 21 3 3 3 4 4 4 23 23 23 23 23 23 15 12 25 25 25 25 27 27 27 27 26 26 28 28 28 30 30 30 30 28 28 28 28 28 28 26 26 28 28 28 29 29 31 31 30 30 30 30 30 30 30 30 23 23 31 31 15 15 15 12 12 12 5 21 5 21 5 21 28 26 9 11 9 11 13 14 13 14 12 20 11 15 16 19 20 19 20 7 15 16 7 15 16 7 20 7 11 16 18 19 21 22 8 19 8 19 8 20 8 20 1 5 17 22 27.8817 -89.3886 146.8585 -61.4103 56.2985 179.7463 170.8653 -43.8273 51.2114 -163.4811 -70.0169 75.2906 63.0687 65.7791 34.8933 -85.0318 152.3857 32.4606 24.4489 -81.389 139.0048 33.1669 16.781 -93.5254 110.8712 -4.2629 -117.3372 -10.1396 104.3334 -124.381 -9.908 -159.3413 -61.1674 76.1902 -35.0576 63.1162 -159.5261 -82.3448 33.365 -11.0653 -106.1317 109.55 -22.502 89.2323 11.0864 127.6582 1.2754 117.6524 -107.7225 8.6545 -0.2494 -117.1935 110.1628 -6.7813 -12.1682 129.6997 -33.7824 -159.3825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1135.1653392196 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00103 0.00294 0.00394 0.00567 0.00640 0.00684 0.00710 0.00829 0.00917 0.01106 0.01163 0.01511 0.01617 0.02141 0.02179 0.02436 0.02619 0.03021 0.03154 0.03408 0.03640 0.03787 0.03986 0.04430 0.04697 0.04870 0.04963 0.05170 0.05389 0.05887 0.06244 0.06428 0.06494 0.06843 0.07060 0.07202 0.07482 0.07634 0.07932 0.08183 0.08582 0.09251 0.09455 0.09911 0.09933 0.10805 0.10960 0.11499 0.12102 0.12377 0.13474 0.14081 0.14455 0.15487 0.15737 0.16317 0.17191 0.18028 0.18583 0.19535 0.19962 0.20742 0.30057 0.32703 0.38843 0.40831 0.42089 0.44685 0.45498 0.45726 0.48753 0.49069 0.50310 0.50968 0.51159 0.52137 0.52954 0.53220 0.53913 0.54611 0.55067 0.55177 0.55320 0.55471 0.60126 1.11815 -1.95311879e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.67409 2.68607 2.73758 2.70713 3.41921 3.63857 1.81509 1.86753 3.30131 1.84010 3.66609 2.60211 2.04817 1.81614 1.85813 3.32660 1.84435 3.48759 1.83529 1.83495 1.83132 1.84679 1.81900 1.84689 3.52159 1.83412 3.00279 1.91709 3.03975 1.91098 3.31132 1.86528 1.81766 1.88788 1.87102 1.90022 1.86447 1.98630 1.94963 1.84775 1.94290 2.78750 2.66187 2.89640 2.80888 2.86026 1.96346 2.01966 2.17960 1.90108 1.83900 1.88858 2.12929 1.86483 2.06837 1.80458 1.97880 1.80497 2.05905 1.65595 1.78329 1.55592 1.74166 2.06584 2.03349 2.15709 1.85842 1.81155 2.01082 1.81834 1.90955 1.89927 1.84644 1.72411 2.14462 1.86920 2.88421 3.11693 2.98814 3.12990 3.01942 3.03911 3.23123 3.12918 3.20268 3.31332 3.24278 3.02258 0.46281 -1.54630 2.57685 -0.78420 1.23621 -2.86448 2.90438 -0.71820 0.79724 -2.82534 -1.31591 1.34470 0.88533 0.74213 1.07765 -1.28866 3.06443 0.69813 0.66279 -1.14457 2.61030 0.80294 0.35348 -1.58858 1.91169 -0.12637 -2.13093 -0.17405 1.82759 -2.15825 -0.15661 2.98268 -1.57249 0.85254 -0.74783 0.98018 -2.87797 -1.27506 0.79198 -0.08709 -1.72715 2.07060 -0.39536 1.58092 0.21448 2.25663 0.01401 2.02710 -1.90123 0.11187 -0.07048 -2.07909 1.87587 -0.13273 -0.02325 2.57025 -0.63208 -2.87444 0.00004 0.00002 0.00003 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00008 0.00032 -0.00025 0.00002 0.00004 -0.00031 -0.00005 0.00112 -0.00057 0.00027 0.00000 0.00001 0.00004 0.00001 -0.00043 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00020 -0.00000 0.00031 -0.00009 0.00047 -0.00011 0.00066 -0.00006 0.00000 0.00005 0.00005 -0.00002 -0.00007 0.00002 -0.00002 0.00036 0.00025 -0.00024 0.00021 -0.00028 -0.00001 0.00040 -0.00023 -0.00018 -0.00028 -0.00018 0.00003 0.00014 0.00004 -0.00009 0.00040 0.00007 -0.00002 -0.00053 0.00064 -0.00013 0.00002 -0.00057 0.00021 -0.00013 0.00067 -0.00023 0.00002 0.00001 0.00023 -0.00053 0.00008 -0.00011 0.00023 -0.00035 -0.00000 -0.00002 0.00015 -0.00013 -0.00003 -0.00001 -0.00008 -0.00007 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00024 0.00021 0.00017 0.00023 -0.00030 -0.00026 -0.00030 0.00101 -0.00033 0.00096 -0.00038 0.00105 -0.00029 -0.00405 0.00065 0.00059 0.00010 0.00044 -0.00005 -0.00022 -0.00027 -0.00007 -0.00013 -0.00206 -0.00147 0.00158 0.00098 0.00086 0.00014 0.00036 0.00016 0.00038 -0.00042 -0.00047 0.00028 0.00007 0.00001 0.00076 0.00014 -0.00007 0.00424 0.00464 0.00421 -0.00016 -0.00069 0.00068 0.00038 -0.00029 -0.00013 -0.00007 0.00009 -0.00000 -0.00000 -0.00024 -0.00024 0.00027 -0.00124 -0.00059 -0.00040 0.00006 0.00002 0.00007 -0.00012 -0.00002 -0.00007 -0.00001 -0.00001 0.00003 0.00002 -0.00011 -0.00006 0.00000 0.00001 -0.00001 -0.00009 0.00001 0.00006 -0.00005 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00027 0.00001 0.00002 -0.00001 -0.00018 0.00002 0.00004 -0.00002 -0.00000 -0.00004 -0.00007 0.00001 0.00002 0.00003 0.00004 0.00005 0.00000 0.00010 0.00006 0.00005 -0.00004 0.00005 0.00017 0.00004 -0.00011 0.00009 0.00008 0.00007 -0.00009 -0.00005 -0.00001 -0.00016 -0.00005 0.00021 -0.00013 0.00013 0.00001 0.00004 0.00001 0.00000 -0.00006 -0.00000 0.00002 0.00000 0.00007 0.00005 -0.00001 0.00003 -0.00008 0.00004 0.00003 0.00003 -0.00014 0.00002 -0.00010 0.00004 -0.00012 0.00003 -0.00012 -0.00004 0.00015 0.00007 0.00003 -0.00008 0.00011 0.00020 0.00012 0.00018 0.00011 0.00018 -0.00017 -0.00003 -0.00015 -0.00001 -0.00022 -0.00008 -0.00039 -0.00007 -0.00012 0.00009 0.00002 0.00023 0.00002 -0.00003 0.00013 0.00008 0.00021 0.00007 -0.00015 -0.00010 -0.00012 0.00003 -0.00004 -0.00015 -0.00022 0.00008 0.00010 0.00006 -0.00009 -0.00007 -0.00011 -0.00015 -0.00018 0.00016 0.00012 0.00017 0.00003 0.00013 -0.00012 -0.00004 0.00015 0.00012 0.00023 0.00020 -0.00021 -0.00016 -0.00017 -0.00012 0.00001 0.00027 0.00021 0.00014 0.00005 0.00001 0.00002 -0.00003 0.00029 -0.00031 0.00001 0.00002 -0.00028 -0.00003 0.00100 -0.00064 0.00027 0.00002 -0.00000 -0.00005 0.00002 -0.00037 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00007 0.00001 0.00033 -0.00010 0.00029 -0.00008 0.00070 -0.00008 -0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00004 0.00002 0.00041 0.00026 -0.00014 0.00027 -0.00023 -0.00006 0.00044 -0.00005 -0.00015 -0.00039 -0.00009 0.00011 0.00021 -0.00005 -0.00014 0.00040 -0.00009 -0.00007 -0.00032 0.00052 -0.00001 0.00004 -0.00053 0.00022 -0.00012 0.00061 -0.00023 0.00004 0.00001 0.00030 -0.00048 0.00007 -0.00008 0.00015 -0.00030 0.00003 0.00001 0.00002 -0.00011 -0.00013 0.00003 -0.00020 -0.00004 -0.00013 -0.00001 0.00012 0.00008 0.00003 0.00017 0.00032 0.00037 0.00035 -0.00012 -0.00015 -0.00012 0.00084 -0.00036 0.00081 -0.00039 0.00083 -0.00037 -0.00444 0.00058 0.00047 0.00019 0.00046 0.00018 -0.00020 -0.00031 0.00006 -0.00005 -0.00186 -0.00140 0.00143 0.00089 0.00074 0.00017 0.00031 0.00001 0.00015 -0.00033 -0.00037 0.00034 -0.00003 -0.00006 0.00065 -0.00001 -0.00025 0.00440 0.00476 0.00438 -0.00013 -0.00056 0.00056 0.00034 -0.00013 -0.00001 0.00017 0.00029 -0.00021 -0.00016 -0.00041 -0.00037 0.00028 -0.00097 -0.00038 -0.00026 2.67413 2.68608 2.73759 2.70710 3.41951 3.63826 1.81510 1.86755 3.30103 1.84007 3.66709 2.60147 2.04845 1.81616 1.85812 3.32655 1.84437 3.48722 1.83529 1.83495 1.83134 1.84676 1.81899 1.84687 3.52152 1.83413 3.00312 1.91699 3.04004 1.91090 3.31202 1.86520 1.81766 1.88789 1.87100 1.90021 1.86442 1.98634 1.94965 1.84816 1.94315 2.78736 2.66214 2.89616 2.80883 2.86070 1.96340 2.01951 2.17921 1.90099 1.83911 1.88879 2.12924 1.86469 2.06876 1.80449 1.97873 1.80465 2.05957 1.65595 1.78333 1.55539 1.74188 2.06572 2.03410 2.15687 1.85846 1.81156 2.01112 1.81787 1.90963 1.89920 1.84659 1.72380 2.14465 1.86921 2.88422 3.11682 2.98801 3.12993 3.01922 3.03908 3.23110 3.12917 3.20280 3.31340 3.24280 3.02275 0.46314 -1.54593 2.57720 -0.78433 1.23606 -2.86460 2.90522 -0.71856 0.79805 -2.82573 -1.31508 1.34433 0.88089 0.74271 1.07812 -1.28846 3.06489 0.69831 0.66260 -1.14487 2.61036 0.80289 0.35163 -1.58998 1.91311 -0.12548 -2.13019 -0.17388 1.82790 -2.15824 -0.15646 2.98235 -1.57286 0.85288 -0.74785 0.98012 -2.87733 -1.27507 0.79173 -0.08269 -1.72239 2.07499 -0.39549 1.58036 0.21503 2.25697 0.01387 2.02710 -1.90106 0.11216 -0.07069 -2.07925 1.87546 -0.13310 -0.02297 2.56928 -0.63246 -2.87471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.001758 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.624260e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 15 12 23 24 27 26 28 24 30 25 24 25 25 28 26 27 27 28 28 29 31 29 29 30 26 30 23 31 31 1.4151 1.4214 1.4487 1.4326 1.8094 1.9254 0.9605 0.9883 1.747 0.9737 1.94 1.377 1.0838 0.9611 0.9833 1.7604 0.976 1.8456 0.9712 0.971 0.9691 0.9773 0.9626 0.9773 1.8635 0.9706 1.589 1.0145 1.6086 1.0112 1.7523 0.9871 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 26 4 3 29 23 1 1 5 6 6 8 9 9 10 7 7 12 6 6 13 7 7 7 11 11 15 17 17 18 8 8 19 17 17 21 1 1 1 1 1 1 3 4 7 12 15 17 21 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 15 12 28 26 28 31 31 5 21 21 8 10 10 10 11 11 12 20 20 13 14 14 11 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.1674 107.2018 108.8746 106.8265 113.8064 111.7053 105.8682 111.3197 159.7122 152.5137 165.9513 160.9371 163.8809 112.498 115.7179 124.8817 108.9241 105.3669 108.2078 121.9992 106.8468 118.5086 103.3945 113.3769 103.4173 117.975 94.8791 102.1749 89.1478 99.7897 118.3638 116.5104 123.5924 106.4797 103.7943 115.2114 104.1833 109.4093 108.8204 105.7932 98.7839 122.8777 107.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 24 24 24 25 29 26 24 24 24 25 29 6 8 10 11 19 20 6 8 10 11 19 27 30 25 28 30 30 27 30 25 28 30 1 1 1 2 1 2 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5869 171.2079 179.3302 172.9999 174.1284 185.136 179.2891 183.4998 189.8395 185.7974 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 2 4 23 2 3 23 2 2 3 3 4 4 1 1 6 6 8 8 8 8 10 10 28 28 26 26 26 6 6 10 10 9 9 9 10 10 10 4 4 3 3 3 31 31 29 29 7 7 12 12 17 17 18 18 31 31 23 1 1 1 1 1 1 1 1 1 1 1 1 3 4 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 12 12 15 15 15 17 17 17 17 26 26 26 26 29 29 29 29 21 21 21 3 3 3 4 4 4 23 23 23 23 23 23 15 12 25 25 25 25 27 27 27 27 26 26 28 28 28 30 30 30 30 28 28 28 28 28 28 26 26 28 28 28 29 29 31 31 30 30 30 30 30 30 30 30 23 23 31 15 15 15 12 12 12 5 21 5 21 5 21 28 26 9 11 9 11 13 14 13 14 12 20 11 15 16 19 20 19 20 7 15 16 7 15 16 7 20 7 11 16 18 19 21 22 8 19 8 19 8 20 8 20 1 5 17 26.5173 -88.5964 147.6425 -44.9316 70.8295 -164.1225 166.4085 -41.1501 45.6787 -161.8799 -75.396 77.0454 50.7256 42.5211 61.7447 -73.8345 175.5791 39.9999 37.9753 -65.5788 149.5593 46.0052 20.2532 -91.0188 109.5316 -7.2403 -122.0935 -9.9724 104.7131 -123.6587 -8.9732 170.8952 -90.0972 48.8468 -42.8474 56.1602 -164.8958 -73.0555 45.3771 -4.9902 -98.9582 118.6369 -22.6523 90.5798 12.2887 129.2957 0.8026 116.1445 -108.9323 6.4095 -4.0381 -119.1229 107.4796 -7.6051 -1.3319 147.2647 -36.2154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0361903953 0 0 0 0 0 0 0 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:.9621,-1.146,.5966;.1815,.0134,.7738;.4534,-2.1773,1.4333;.8238,-1.5778,-.7666;2.9088,-1.5775,.9703;-.7159,2.5936,-.0362;-1.9562,-1.6469,-.5664;-1.2276,1.5305,-1.5283;-2.9877,1.4072,2.1508;-2.1289,1.9054,.0869;-2.847,.1095,1.3236;-.6414,-1.9827,-1.2611;1.4643,2.5119,.5263;.522,1.8843,1.5288;-1.368,-1.7971,1.6386;-2.7955,-2.409,1.6943;2.1027,.9407,-1.7682;1.6954,-.5151,-2.0042;.057,.6714,-2.343;-1.2803,-.1452,-1.9714;2.8336,.6694,.2912;3.8007,1.7942,-.2371;2.3287,-.8133,.9285;-1.5279,2.3574,-.5548;-3.0704,1.0564,1.2594;-1.535,-1.6542,-1.4418;.6418,2.6938,1.017;-2.2886,-1.6656,1.3539;1.6099,.3689,-2.3899;-.9495,.7517,-2.2807;2.8827,1.5083,-.2319; 0.000000 1.408902 0.000000 1.422147 2.303930 0.000000 1.436588 2.305902 2.310015 0.000000 2.028603 3.163435 2.569637 2.713671 0.000000 4.147401 2.849359 5.127202 4.506076 5.616861 0.000000 3.181177 3.020349 3.175915 2.787975 5.102348 4.449830 0.000000 4.058814 3.096296 5.034386 3.801319 5.745635 1.902238 3.398786 0.000000 4.953333 3.725955 5.020387 5.652297 6.713415 3.369204 4.216004 4.080340 0.000000 4.373273 3.064258 5.014935 4.645375 6.187826 1.576541 3.615960 1.887306 2.290273 0.000000 4.076089 3.079563 4.016743 4.548668 6.008315 3.544218 2.729566 3.574238 1.545360 2.295699 0.000000 2.592731 2.966868 2.914845 1.598510 4.212735 4.737956 1.524397 3.571767 5.351349 4.375695 3.990253 0.000000 3.692950 2.819484 4.881983 4.336809 4.359705 2.253076 5.494491 3.525765 4.866204 3.670482 4.999523 5.275456 0.000000 3.200936 2.046080 4.063349 4.164926 4.241802 2.117723 4.795938 3.540148 3.596167 3.017801 3.813485 4.908270 1.512283 0.000000 2.634254 2.535136 1.871977 3.261401 4.334268 4.744282 2.287019 4.595847 3.626710 4.085937 2.433446 2.995026 5.275154 4.139724 0.000000 4.113376 3.946891 3.267607 4.454859 5.809858 5.687238 2.529045 5.325667 3.848130 4.652017 2.546075 3.681818 6.612533 5.428229 1.554085 0.000000 3.353749 3.318520 4.763630 2.997011 3.806628 3.698169 4.961301 3.390647 6.441150 4.720055 5.894917 4.041534 2.853206 3.776177 5.581023 6.870357 0.000000 2.774848 3.207573 4.015231 1.849547 3.383531 4.399087 4.084399 3.599364 6.549137 4.985743 5.665541 2.857798 3.952201 4.429096 4.929304 6.118336 1.530078 0.000000 3.572544 3.187903 4.746850 2.851614 4.916031 3.100611 3.547319 1.747048 5.477789 3.493681 4.710961 2.949994 3.687908 4.083939 4.896624 5.824520 2.141884 2.051074 0.000000 3.553119 3.114184 4.327523 2.816224 5.315387 3.400640 2.164682 1.734049 4.724142 3.026796 3.657361 2.071040 4.564138 4.429314 3.970936 4.567025 3.558831 2.998843 1.610384 0.000000 2.625107 2.774244 3.882411 3.195033 2.348423 4.050759 5.389085 4.532732 6.155432 5.118206 5.800726 4.638838 2.307637 2.889837 5.054920 6.567436 2.202067 2.822672 3.827302 4.765183 0.000000 4.170997 4.158285 5.455937 4.529123 3.690701 4.591211 6.714975 5.198165 7.206519 5.939536 7.033219 5.919961 2.560585 3.725108 6.567423 8.056455 2.440472 3.589961 4.439654 5.708377 1.574685 0.000000 1.445119 2.306020 2.373194 2.392182 0.960289 4.669832 4.614072 4.916993 5.889709 5.288684 5.272178 3.870819 3.459249 3.301826 3.890743 5.421265 3.224879 3.015046 4.250548 4.677668 1.690962 3.213149 0.000000 4.449756 3.190917 5.333129 4.589286 6.123216 0.992016 4.027175 1.312165 3.217813 0.988637 3.212747 4.485691 3.185278 2.961009 4.700708 5.420670 4.081780 4.554409 2.924490 2.886364 4.752686 5.367727 5.208404 0.000000 4.642332 3.449450 4.785835 5.119383 6.539978 3.095977 3.447149 3.375200 0.961524 1.726782 0.975031 4.635575 4.818673 3.696402 3.344288 3.503328 5.995059 5.986153 4.786058 3.884088 5.995323 7.070760 5.723253 2.713529 0.000000 3.263204 3.261263 3.534603 2.454647 5.056747 4.548623 0.971412 3.200636 4.938495 3.919175 3.532557 0.969007 5.497751 5.057336 3.088140 3.463140 4.480277 3.471221 2.958868 1.619405 5.242741 6.466206 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4.143401 3.966628 0.000000 3.890331 2.777977 4.847017 4.752044 4.776643 1.746978 5.259308 3.329766 4.421942 3.029801 4.289528 5.297814 0.971012 0.969094 4.919010 6.112626 3.517502 4.380145 3.869555 4.483018 3.077720 3.601615 3.850696 2.712161 4.095577 5.374625 0.000000 3.378273 2.991148 2.767606 3.810848 5.169821 4.811472 1.940011 4.439391 3.300285 3.909911 1.845553 3.043557 5.746882 4.365485 0.977281 0.962571 5.914828 5.161725 4.938501 3.800539 5.768113 7.226183 4.694178 4.604780 2.813177 2.873248 5.196837 0.000000 3.461659 3.304437 4.796989 2.837433 4.348689 4.003143 4.468241 3.156628 6.689841 4.748930 5.686070 3.423829 3.631987 3.943234 5.324726 6.524760 0.977331 0.970574 1.589007 2.951235 3.012788 3.468911 3.691485 4.172461 5.862083 3.839835 4.100349 5.656595 0.000000 4.168544 3.312917 5.123288 3.740282 5.845012 2.931269 3.141325 1.083847 4.976233 2.913943 4.107797 2.940427 4.183137 3.939932 4.711425 5.432764 3.157935 2.935992 1.014482 1.011249 4.733041 5.433478 5.035491 2.460596 4.059260 2.612251 4.076985 4.576707 2.596072 0.000000 3.474267 3.331185 4.807244 3.890845 3.408903 3.966834 5.950124 4.470066 6.824166 5.226744 6.156795 5.215309 1.998908 2.881471 5.737852 7.210310 1.863545 3.003585 3.757770 4.958374 0.987062 0.961865 2.714403 4.707864 6.282350 5.713650 2.869745 6.319090 2.805497 4.566206 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:-.7949,-1.538,-.3469;-.0895,-.3396,-.609;-.0057,-2.6266,-.8079;-.8933,-1.6712,1.0922;-2.5287,-2.3112,-.998;.4885,2.634,-.809;2.1337,-1.0111,1.2817;.8829,2.1306,1.0203;3.5461,1.0665,-2.0196;1.9681,2.1731,-.5702;2.9335,.0394,-1.0248;.7881,-1.2859,1.9476;-1.6766,2.0286,-1.5385;-.5058,1.1103,-1.7933;1.7103,-2.0569,-.7409;3.2118,-2.4088,-.5483;-2.3915,1.1026,1.1024;-1.7583,-.0938,1.8216;-.3904,1.4358,1.9317;1.0733,.7563,2.01;-2.9001,.0868,-.8259;-4.0712,1.1278,-.7743;-2.0866,-1.4593,-.9613;1.2438,2.7089,-.1761;3.1279,.9865,-1.158;1.5993,-.7632,2.057;-.7647,2.0409,-1.8719;2.5774,-1.688,-.4815;-1.8737,.867,1.8971;.6014,1.6486,1.9494;-3.1301,1.0213,-.6066; 0.5139631 0.4575359 0.3725268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.55D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -3.22437531e-01 -1.22140700e+00 -1.36547537e+00 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 0.006454698 0.003707767 0.015681969 -0.001436258 -0.003757302 -0.001316805 -0.002566470 0.000358649 -0.003257092 0.017633219 -0.007117893 0.004650763 -0.000983100 -0.001056827 0.000571272 -0.000889798 -0.000912451 0.000235019 -0.002072951 -0.001141578 -0.000633788 0.002364343 -0.005530607 0.000612634 -0.000808910 0.000118959 0.000537922 0.000510908 0.001588570 -0.001071400 0.000656815 -0.001049790 0.000749184 -0.002907903 0.000921616 -0.002162915 0.000003431 0.000388852 0.000863911 -0.000438123 -0.001099196 -0.001242890 0.002217951 -0.001825172 -0.000605348 0.000012423 -0.000392994 0.000399011 0.000507096 -0.000871072 -0.000686155 -0.001983880 0.001510542 -0.001164476 -0.000657194 -0.000486109 -0.001366080 0.000347368 -0.003375718 0.000102891 0.000115212 -0.001114766 -0.000425809 0.000418686 0.000495773 0.000610668 -0.001345263 -0.000149685 -0.004175375 -0.001605589 0.002961116 0.001041818 0.000252041 -0.000163719 -0.000468207 -0.015684034 -0.000241194 -0.002791294 0.001108574 0.003409740 -0.000125887 -0.001931217 0.002468076 -0.000314060 0.003139999 0.003582099 -0.002793507 -0.001665880 0.005904757 -0.001500745 0.001233806 0.002869558 0.000044770 0.017633219 0.003613474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99339727391 -1012.99339789837 -0.000000624464 -1012.99339789501 0.000000003363 -1012.99339790741 -0.000000012406 -1012.99339790753 -0.000000000115 -1012.99339790756 -0.000000000032 -1012.99339791 6 1.009877705174e+03 -4.643205934830e+03 1.499808396926e+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) PT30981.500S Wed Mar 13 18:01:26 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 0.837101 -0.341622 -0.384836 -0.392070 0.278412 0.410306 0.362950 0.534353 0.262948 0.435377 0.392947 0.263019 0.354415 0.242454 0.298175 0.312796 0.366730 0.269154 0.453370 0.429241 0.391276 0.305727 -0.748289 -0.746064 -0.656457 -0.630187 -0.566752 -0.676506 -0.611731 -0.701864 -0.744372 -0.00000 -24.65328 -24.65281 -24.65167 -19.17360 -19.16807 -19.15326 -19.14362 -19.14183 -19.13975 -19.13391 -19.13051 -19.12454 -6.86344 -1.20809 -1.16413 -1.16228 -1.08071 -1.05731 -1.04497 -1.03655 -1.03103 -1.02803 -1.02271 -1.01692 -1.01012 -0.58932 -0.58103 -0.57853 -0.57731 -0.57058 -0.56098 -0.55269 -0.54892 -0.54731 -0.53794 -0.52751 -0.50948 -0.50299 -0.45479 -0.45275 -0.44948 -0.43546 -0.43073 -0.42604 -0.41671 -0.41392 -0.40721 -0.40415 -0.39441 -0.39383 -0.38261 -0.37918 -0.36920 -0.35988 -0.34847 -0.33967 -0.33844 -0.33670 -0.33524 -0.32816 -0.31860 -0.02131 -0.00952 0.01340 0.02339 0.03441 0.05210 0.07007 0.07468 0.07515 0.08541 0.10405 0.11339 0.12042 0.12160 0.12651 0.13449 0.13788 0.13905 0.14524 0.14832 0.15942 0.16275 0.17207 0.17716 0.18022 0.18713 0.18838 0.19440 0.19991 0.20521 0.20830 0.21181 0.21775 0.22337 0.22498 0.23055 0.23083 0.23971 0.24160 0.24868 0.25704 0.26059 0.26519 0.26647 0.27624 0.28050 0.28289 0.29160 0.29637 0.30129 0.31047 0.31230 0.31356 0.32235 0.32561 0.33066 0.33805 0.34902 0.36071 0.37478 0.38524 0.40293 0.40678 0.41763 0.42763 0.44149 0.45541 0.45824 0.47466 0.47990 0.48243 0.49433 0.49992 0.50908 0.51878 0.52924 0.53097 0.53668 0.54660 0.55239 0.57311 0.57876 0.58303 0.59364 0.60053 0.60787 0.61700 0.63083 0.63666 0.64828 0.65145 0.66396 0.67021 0.67380 0.69447 0.75514 0.92719 0.93322 0.94391 0.96251 0.96700 0.97343 0.97824 0.98211 0.98985 0.99950 1.00293 1.00821 1.02205 1.02599 1.03579 1.04034 1.04344 1.05087 1.05751 1.06480 1.07169 1.07890 1.08621 1.09457 1.10131 1.10858 1.11714 1.12362 1.18196 1.21139 1.23294 1.24436 1.25540 1.26671 1.27058 1.28602 1.30069 1.30713 1.31364 1.32136 1.33080 1.33854 1.34350 1.35519 1.36905 1.38049 1.38723 1.39446 1.41906 1.42329 1.43688 1.43982 1.45139 1.46033 1.47344 1.48382 1.49807 1.50447 1.51350 1.52855 1.53177 1.53659 1.56114 1.57317 1.58274 1.60753 1.60944 1.62438 1.63628 1.64890 1.67035 1.68067 1.68863 1.70140 1.71983 1.73152 1.73244 1.74853 1.75940 1.76845 1.79333 1.81316 1.82831 1.84386 1.86497 1.96611 2.00764 2.01908 2.02811 2.04927 2.05162 2.12128 2.12364 2.14362 2.18152 2.19903 2.21712 2.23368 2.26520 2.27677 2.28714 2.29129 2.30652 2.33111 2.34828 2.36540 2.38330 2.41222 2.41344 2.42375 2.46807 2.49141 2.50609 2.57746 2.60792 2.62178 2.64464 2.65169 2.67789 2.69668 2.71600 2.73760 2.75118 2.76484 2.80110 2.81040 2.83467 2.95386 3.05922 3.06364 3.07184 3.09710 3.11328 3.11865 3.12129 3.12544 3.13394 3.13756 3.14051 3.14730 3.15134 3.15982 3.18160 3.22327 3.25467 3.27617 3.28871 3.29417 3.30458 3.32259 3.32543 3.34168 3.35414 3.37358 3.51787 3.54830 3.66024 3.66943 3.69515 3.69816 3.70539 3.72187 3.73038 3.77512 3.79871 3.80823 3.82514 3.84795 3.85270 3.85632 3.86168 3.87299 3.88739 3.89261 3.89885 3.90690 3.91266 3.92463 3.93177 3.93978 3.95116 3.96045 4.09589 4.20391 4.22700 4.35236 4.64887 4.68502 4.96136 4.97539 4.98457 4.99115 5.00357 5.01759 5.04650 5.05227 5.16912 5.30897 5.36036 5.36503 5.40084 5.41425 5.42202 5.44156 5.46182 5.57179 5.61658 5.62230 5.62497 5.64791 5.66837 5.68240 5.69335 5.70081 5.83954 6.33404 6.40226 6.41102 6.47703 6.50557 6.54953 6.57999 6.60933 6.68713 14.55324 49.86653 49.87712 49.89067 49.89075 49.89856 49.91455 49.93538 49.94556 49.95314 66.84030 66.85803 66.87232 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 0.798226 -0.344211 -0.369013 -0.417909 0.283868 0.397795 0.365642 0.518265 0.283400 0.407684 0.391659 0.281339 0.335382 0.252932 0.297386 0.314173 0.373329 0.277092 0.443857 0.439580 0.381280 0.304054 -0.711575 -0.718376 -0.683086 -0.626251 -0.572757 -0.679389 -0.626583 -0.668152 -0.729642 -0.00000 -2.00502855e-01 -1.10143434e+00 -1.01990003e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5096 -2.7996 -2.5923 3.8493 -56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635 20.5360 -8.5657 -11.9702 -7.3474 -4.8287 0.9635 -34.5141 -45.9529 -21.0957 -1.8085 -28.1484 -55.9346 17.9458 -12.0841 -3.7650 -0.9128 -1265.9047 -1435.1911 -955.1313 -118.7030 -24.6468 -75.7632 24.4954 -70.6922 -3.8459 -394.1068 -399.4068 -414.7880 -12.0052 -10.7690 37.9066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9933979 6.556E-9 2.481E-5 12.1663889,-6.0105257,-6.1558632,5.8709792,-8.1395063,-2.8169625 C01 [X(B1F3H18O9)] 0.4712355 -0.6737396 1.2718361 0.000106655 0.000006361 0.000043972 -0.000024745 0.000028850 -0.000006716 -0.000003407 0.000027462 0.000017021 -0.000025851 -0.000011942 -0.000032160 0.000021880 0.000021843 -0.000000230 -0.000010048 0.000014319 -0.000009943 0.000035349 -0.000008991 0.000023447 -0.000000758 0.000018693 0.000008592 0.000003935 0.000002461 0.000012675 -0.000009272 0.000020714 -0.000002686 -0.000007508 -0.000010573 0.000017842 -0.000030358 0.000020010 0.000030897 0.000002569 0.000001064 0.000004222 0.000003345 -0.000001089 0.000008280 -0.000026037 -0.000081362 -0.000019470 -0.000005008 0.000010878 0.000006089 0.000013034 0.000004019 0.000008469 -0.000004463 -0.000011508 0.000005252 -0.000016507 -0.000007863 -0.000007084 -0.000007937 -0.000018652 0.000007536 -0.000013115 0.000025517 -0.000029425 -0.000004390 0.000002924 0.000002137 -0.000079435 -0.000050102 -0.000001705 0.000012003 -0.000043815 0.000011017 0.000002888 0.000001224 -0.000041716 0.000025555 0.000000994 -0.000059658 -0.000010898 -0.000009306 -0.000017386 0.000016170 0.000044814 0.000014223 0.000002282 0.000017143 0.000007777 0.000010744 0.000005734 -0.000000793 0.000023329 -0.000019821 -0.000000473 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:1.072,-1.2318,.6618;.2278,-.0963,.6371;.5084,-2.1837,1.5543;1.0339,-1.8227,-.6603;2.9616,-1.557,1.2544;-.7629,2.6965,-.0222;-2.0604,-1.5882,-.5904;-1.2721,1.5769,-1.5198;-3.404,1.3028,2.0643;-2.1741,2.0281,.1209;-2.7555,.0755,1.3621;-.7684,-1.9233,-1.3305;1.534,2.6004,.5264;.5478,1.6994,1.2295;-1.2706,-1.8541,1.5704;-2.7146,-2.4073,1.726;2.0911,.9338,-1.7659;1.57,-.4933,-1.9694;-.0148,.759,-2.3473;-1.3604,-.0595,-1.9875;2.95,.6739,.2843;3.9401,1.7572,-.2669;2.3959,-.8173,1.0189;-1.5846,2.4769,-.5256;-3.0737,.9869,1.2188;-1.6555,-1.5556,-1.4753;.6717,2.6254,.9721;-2.2058,-1.6862,1.3417;1.5319,.3948,-2.3591;-1.0233,.8473,-2.2817;3.0129,1.5019,-.2493; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 9-agua-BF3/ CONF153 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:1.072,-1.2318,.6618;.2278,-.0963,.6371;.5084,-2.1837,1.5543;1.0339,-1.8227,-.6603;2.9616,-1.557,1.2544;-.7629,2.6965,-.0222;-2.0604,-1.5882,-.5904;-1.2721,1.5769,-1.5198;-3.404,1.3028,2.0643;-2.1741,2.0281,.1209;-2.7555,.0755,1.3621;-.7684,-1.9233,-1.3305;1.534,2.6004,.5264;.5478,1.6994,1.2295;-1.2706,-1.8541,1.5704;-2.7146,-2.4073,1.726;2.0911,.9338,-1.7659;1.57,-.4933,-1.9694;-.0148,.759,-2.3473;-1.3604,-.0595,-1.9875;2.95,.6739,.2843;3.9401,1.7572,-.2669;2.3959,-.8173,1.0189;-1.5846,2.4769,-.5256;-3.0737,.9869,1.2188;-1.6555,-1.5556,-1.4753;.6717,2.6254,.9721;-2.2058,-1.6862,1.3417;1.5319,.3948,-2.3591;-1.0233,.8473,-2.2817;3.0129,1.5019,-.2493; Optimization 9-agua-BF3/ CONF153 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/CONF153/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 15 12 23 24 27 26 28 24 30 25 24 25 25 28 26 27 27 28 28 29 31 29 29 30 26 30 23 31 31 1.4151 1.4214 1.4487 1.4326 1.8094 1.9254 0.9605 0.9883 1.747 0.9737 1.94 1.377 1.0838 0.9611 0.9833 1.7604 0.976 1.8456 0.9712 0.971 0.9691 0.9773 0.9626 0.9773 1.8635 0.9706 1.589 1.0145 1.6086 1.0112 1.7523 0.9871 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 26 4 3 29 23 1 1 5 6 6 8 9 9 10 7 7 12 6 6 13 7 7 7 11 11 15 17 17 18 8 8 19 17 17 21 1 1 1 1 1 1 3 4 7 12 15 17 21 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 15 12 28 26 28 31 31 5 21 21 8 10 10 10 11 11 12 20 20 13 14 14 11 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.1674 107.2018 108.8746 106.8265 113.8064 111.7053 105.8682 111.3197 159.7122 152.5137 165.9513 160.9371 163.8809 112.498 115.7179 124.8817 108.9241 105.3669 108.2078 121.9992 106.8468 118.5086 103.3945 113.3769 103.4173 117.975 94.8791 102.1749 89.1478 99.7897 118.3638 116.5104 123.5924 106.4797 103.7943 115.2114 104.1833 109.4093 108.8204 105.7932 98.7839 122.8777 107.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 24 24 24 25 29 26 24 24 24 25 29 26 6 8 10 11 19 20 6 8 10 11 19 20 27 30 25 28 30 30 27 30 25 28 30 30 1 1 1 2 1 2 1 1 1 2 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.2528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5869 171.2079 179.3302 172.9999 174.1284 185.136 179.2891 183.4998 189.8395 185.7974 173.1812 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 23 2 3 23 2 2 3 3 4 4 1 1 6 6 8 8 8 8 10 10 28 28 26 26 26 6 6 10 10 9 9 9 10 10 10 4 4 3 3 3 31 31 29 29 7 7 12 12 17 17 18 18 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 3 4 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 25 25 25 25 25 25 12 12 15 15 15 17 17 17 17 26 26 26 26 29 29 29 29 21 21 21 21 3 3 3 4 4 4 23 23 23 23 23 23 15 12 25 25 25 25 27 27 27 27 26 26 28 28 28 30 30 30 30 28 28 28 28 28 28 26 26 28 28 28 29 29 31 31 30 30 30 30 30 30 30 30 23 23 31 31 15 15 15 12 12 12 5 21 5 21 5 21 28 26 9 11 9 11 13 14 13 14 12 20 11 15 16 19 20 19 20 7 15 16 7 15 16 7 20 7 11 16 18 19 21 22 8 19 8 19 8 20 8 20 1 5 17 22 26.5173 -88.5964 147.6425 -44.9316 70.8295 -164.1225 166.4085 -41.1501 45.6787 -161.8799 -75.396 77.0454 50.7256 42.5211 61.7447 -73.8345 175.5791 39.9999 37.9753 -65.5788 149.5593 46.0052 20.2532 -91.0188 109.5316 -7.2403 -122.0935 -9.9724 104.7131 -123.6587 -8.9732 170.8952 -90.0972 48.8468 -42.8474 56.1602 -164.8958 -73.0555 45.3771 -4.9902 -98.9582 118.6369 -22.6523 90.5798 12.2887 129.2957 0.8026 116.1445 -108.9323 6.4095 -4.0381 -119.1229 107.4796 -7.6051 -1.3319 147.2647 -36.2154 -164.6935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00025 0.00047 0.00050 0.00061 0.00115 0.00148 0.00218 0.00232 0.00334 0.00362 0.00408 0.00470 0.00558 0.00652 0.00689 0.00761 0.00819 0.00975 0.00982 0.01076 0.01164 0.01211 0.01256 0.01309 0.01421 0.01438 0.01514 0.01569 0.01705 0.01796 0.01961 0.01996 0.02084 0.02212 0.02379 0.02520 0.02595 0.02816 0.02877 0.03107 0.03311 0.03355 0.03822 0.03999 0.04162 0.04614 0.05226 0.05791 0.05944 0.06283 0.06516 0.06816 0.07714 0.07965 0.08400 0.08882 0.09313 0.09522 0.11534 0.12424 0.13657 0.15647 0.20917 0.24544 0.26789 0.27395 0.35899 0.37085 0.37345 0.40565 0.44639 0.44812 0.45468 0.47527 0.47617 0.48166 0.49426 0.49844 0.50091 0.50860 0.52969 0.53891 0.54257 0.54383 0.54442 0.99458 Angle between quadratic step and forces= 82.32 degrees. 1 2 3 0.00287798 0.00002494 0.00000000 0.00001810 0.00000857 0.00000857 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.67409 2.68607 2.73758 2.70713 3.41921 3.63857 1.81509 1.86753 3.30131 1.84010 3.66609 2.60211 2.04817 1.81614 1.85813 3.32660 1.84435 3.48759 1.83529 1.83495 1.83132 1.84679 1.81900 1.84689 3.52159 1.83412 3.00279 1.91709 3.03975 1.91098 3.31132 1.86528 1.81766 1.88788 1.87102 1.90022 1.86447 1.98630 1.94963 1.84775 1.94290 2.78750 2.66187 2.89640 2.80888 2.86026 1.96346 2.01966 2.17960 1.90108 1.83900 1.88858 2.12929 1.86483 2.06837 1.80458 1.97880 1.80497 2.05905 1.65595 1.78329 1.55592 1.74166 2.06584 2.03349 2.15709 1.85842 1.81155 2.01082 1.81834 1.90955 1.89927 1.84644 1.72411 2.14462 1.86920 2.88421 3.11693 2.98814 3.12990 3.01942 3.03911 3.23123 3.12918 3.20268 3.31332 3.24278 3.02258 0.46281 -1.54630 2.57685 -0.78420 1.23621 -2.86448 2.90438 -0.71820 0.79724 -2.82534 -1.31591 1.34470 0.88533 0.74213 1.07765 -1.28866 3.06443 0.69813 0.66279 -1.14457 2.61030 0.80294 0.35348 -1.58858 1.91169 -0.12637 -2.13093 -0.17405 1.82759 -2.15825 -0.15661 2.98268 -1.57249 0.85254 -0.74783 0.98018 -2.87797 -1.27506 0.79198 -0.08709 -1.72715 2.07060 -0.39536 1.58092 0.21448 2.25663 0.01401 2.02710 -1.90123 0.11187 -0.07048 -2.07909 1.87587 -0.13273 -0.02325 2.57025 -0.63208 -2.87444 0.00004 0.00002 0.00003 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 0.00035 -0.00035 -0.00157 -0.00344 -0.00001 -0.00004 0.00001 0.00003 0.00021 -0.00102 0.00044 0.00006 0.00008 -0.00045 0.00006 0.00002 0.00000 -0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00050 0.00000 0.00099 -0.00022 -0.00057 0.00010 0.00100 -0.00012 -0.00001 0.00011 -0.00021 0.00004 -0.00011 0.00011 0.00003 0.00241 0.00076 0.00010 0.00196 0.00103 -0.00040 0.00081 0.00042 0.00024 -0.00127 -0.00023 0.00001 0.00041 -0.00328 -0.00039 -0.00087 -0.00050 0.00001 -0.00019 0.00130 0.00011 0.00013 0.00021 0.00034 0.00068 0.00180 -0.00268 0.00032 0.00007 0.00107 0.00003 -0.00011 -0.00003 -0.00026 -0.00028 0.00100 0.00004 -0.00090 -0.00013 0.00004 0.00286 -0.00059 -0.00039 0.00022 0.00006 -0.00096 -0.00024 0.00019 -0.00035 0.00366 0.00390 0.00387 0.00116 0.00114 0.00122 0.00096 -0.00055 0.00071 -0.00080 0.00074 -0.00076 -0.03647 -0.00252 -0.00988 -0.00261 -0.00996 -0.00268 -0.00021 -0.00041 -0.00002 -0.00022 -0.00338 -0.00289 -0.00087 -0.00276 -0.00368 0.00176 0.00135 0.00168 0.00127 0.01076 0.01151 0.01071 0.00418 0.00492 0.00412 0.00190 0.00164 0.03475 0.03396 0.03580 -0.00012 0.00046 -0.00059 -0.00026 0.00092 0.00051 0.00169 0.00128 -0.00144 -0.00104 -0.00103 -0.00062 0.00064 -0.00047 0.00028 -0.00073 0.00003 0.00007 0.00035 -0.00035 -0.00158 -0.00343 -0.00001 -0.00004 0.00001 0.00003 0.00021 -0.00102 0.00044 0.00006 0.00008 -0.00045 0.00006 0.00002 0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00000 -0.00050 0.00000 0.00099 -0.00022 -0.00057 0.00010 0.00100 -0.00012 -0.00001 0.00011 -0.00021 0.00004 -0.00011 0.00012 0.00003 0.00237 0.00076 0.00008 0.00196 0.00096 -0.00040 0.00081 0.00042 0.00023 -0.00127 -0.00023 0.00001 0.00041 -0.00329 -0.00040 -0.00088 -0.00050 0.00000 -0.00018 0.00130 0.00011 0.00013 0.00022 0.00031 0.00069 0.00180 -0.00268 0.00034 0.00007 0.00107 0.00003 -0.00011 -0.00003 -0.00026 -0.00028 0.00100 0.00004 -0.00090 -0.00013 0.00004 0.00285 -0.00059 -0.00039 0.00022 0.00007 -0.00098 -0.00024 0.00019 -0.00035 0.00367 0.00392 0.00388 0.00116 0.00114 0.00123 0.00096 -0.00055 0.00071 -0.00080 0.00074 -0.00076 -0.03647 -0.00252 -0.00988 -0.00261 -0.00996 -0.00269 -0.00021 -0.00041 -0.00002 -0.00022 -0.00338 -0.00289 -0.00087 -0.00276 -0.00368 0.00176 0.00135 0.00168 0.00127 0.01077 0.01149 0.01071 0.00418 0.00490 0.00412 0.00191 0.00164 0.03475 0.03397 0.03580 -0.00012 0.00046 -0.00058 -0.00026 0.00092 0.00051 0.00169 0.00128 -0.00144 -0.00103 -0.00103 -0.00062 0.00064 -0.00047 0.00028 -0.00073 2.67412 2.68614 2.73793 2.70678 3.41763 3.63514 1.81508 1.86749 3.30132 1.84013 3.66630 2.60109 2.04861 1.81620 1.85821 3.32615 1.84441 3.48761 1.83531 1.83490 1.83136 1.84682 1.81899 1.84688 3.52109 1.83412 3.00378 1.91687 3.03918 1.91109 3.31232 1.86516 1.81765 1.88799 1.87081 1.90026 1.86436 1.98641 1.94966 1.85012 1.94365 2.78758 2.66383 2.89736 2.80848 2.86107 1.96388 2.01989 2.17833 1.90085 1.83901 1.88899 2.12600 1.86443 2.06749 1.80407 1.97880 1.80479 2.06035 1.65607 1.78342 1.55614 1.74197 2.06652 2.03529 2.15441 1.85876 1.81162 2.01189 1.81837 1.90944 1.89925 1.84618 1.72383 2.14562 1.86924 2.88331 3.11680 2.98818 3.13276 3.01882 3.03872 3.23145 3.12925 3.20170 3.31309 3.24296 3.02223 0.46648 -1.54238 2.58072 -0.78304 1.23734 -2.86325 2.90533 -0.71875 0.79795 -2.82613 -1.31517 1.34393 0.84886 0.73961 1.06777 -1.29127 3.05447 0.69544 0.66259 -1.14497 2.61028 0.80272 0.35011 -1.59147 1.91082 -0.12913 -2.13461 -0.17229 1.82894 -2.15657 -0.15534 2.99346 -1.56100 0.86324 -0.74364 0.98509 -2.87386 -1.27315 0.79362 -0.05234 -1.69318 2.10640 -0.39548 1.58138 0.21389 2.25638 0.01493 2.02761 -1.89954 0.11315 -0.07192 -2.08012 1.87485 -0.13335 -0.02261 2.56978 -0.63180 -2.87517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.021687 0.002891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.043816e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.5616045050 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) -0.0351696820 0.000000 1.415066 0.000000 1.421409 2.297193 0.000000 1.448663 2.305111 2.304596 0.000000 2.006942 3.160406 2.549745 2.730014 0.000000 4.389308 3.035818 5.283752 4.904971 5.796065 0.000000 3.392155 2.994765 3.398976 3.103971 5.350247 4.512708 0.000000 4.259448 3.114821 5.173277 4.196878 5.953344 1.937878 3.391640 0.000000 5.331540 4.145428 5.265213 6.073474 7.025359 3.642957 4.148506 4.179218 0.000000 4.632065 3.247895 5.195135 5.072463 6.364990 1.567960 3.687309 1.925884 2.411539 0.000000 4.104729 3.074971 3.974120 4.696048 5.946601 3.571620 2.657669 3.572189 1.555593 2.385683 0.000000 2.798967 2.863911 3.165449 1.925449 4.552884 4.801463 1.526282 3.541364 5.373912 4.438037 3.897978 0.000000 3.862361 2.998482 4.999672 4.606810 4.455609 2.363525 5.631319 3.620625 5.332261 3.773842 5.047161 5.404945 0.000000 3.031348 1.917801 3.896887 4.026565 4.053590 2.068590 4.574174 3.299382 4.058408 2.957283 3.683254 4.627117 1.509608 0.000000 2.588559 2.491217 1.809369 3.207507 4.254441 4.847869 2.315916 4.617501 3.841993 4.241280 2.443620 2.944906 5.366452 4.006262 0.000000 4.105179 3.896715 3.235282 4.481906 5.758916 5.737092 2.542532 5.337639 3.788772 4.747790 2.509660 3.655720 6.675902 5.268305 1.554132 0.000000 3.409135 3.210525 4.821609 3.152522 4.010541 3.780560 4.997722 3.432929 6.708369 4.790485 5.831861 4.065601 2.888360 3.455513 5.495868 6.815509 0.000000 2.777838 2.958537 4.049808 1.941220 3.668869 4.405535 4.034928 3.544815 6.651112 4.974425 5.489324 2.814462 3.975093 4.010730 4.738274 5.973048 1.532820 0.000000 3.768159 3.114093 4.914887 3.257428 5.214913 3.117637 3.575032 1.713093 5.589718 3.516439 4.662515 2.965908 3.748074 3.740973 4.873824 5.822947 2.191606 2.054930 0.000000 3.782723 3.067966 4.533050 3.256160 5.606418 3.437249 2.186005 1.704265 4.738022 3.076597 3.631032 2.062939 4.666118 4.133294 3.985835 4.597354 3.598389 2.962419 1.615619 0.000000 2.702085 2.850965 3.967431 3.285876 2.432713 4.239221 5.566571 4.679405 6.628538 5.302538 5.837191 4.814520 2.403184 2.777760 5.085151 6.607608 2.238054 2.888910 3.965217 4.927343 0.000000 4.245351 4.246640 5.533960 4.627831 3.775691 4.802187 6.877713 5.363742 7.718631 6.132470 7.093197 6.070206 2.670165 3.708202 6.600706 8.099420 2.518744 3.685169 4.578854 5.861442 1.567714 0.000000 1.432553 2.316502 2.390911 2.384502 0.960506 4.838325 4.800321 5.062827 6.263134 5.457813 5.239461 4.093381 3.559033 3.129545 3.850020 5.398657 3.303778 3.117212 4.430361 4.870585 1.752277 3.265927 0.000000 4.713936 3.355316 5.516110 5.035959 6.333126 0.988253 4.093329 1.376978 3.375815 0.983279 3.271285 4.547064 3.293558 2.869107 4.821708 5.495640 4.174891 4.567062 2.955371 2.936120 4.946648 5.577385 5.392748 0.000000 4.734937 3.523086 4.795504 5.319557 6.549680 3.130903 3.306229 3.330784 0.961061 1.760361 0.975988 4.503696 4.930940 3.690937 3.383185 3.450676 5.965441 5.824100 4.703901 3.782971 6.103842 7.210751 5.763013 2.735048 0.000000 3.480106 3.184177 3.775664 2.822833 5.363703 4.581278 0.973739 3.156195 4.874047 3.957213 3.452763 0.971196 5.608252 4.771344 3.084442 3.477869 4.507584 3.431713 2.968107 1.608567 5.410903 6.614076 4.814604 4.143401 3.966628 0.000000 3.890331 2.777977 4.847017 4.752044 4.776643 1.746978 5.259308 3.329766 4.421942 3.029801 4.289528 5.297814 0.971012 0.969094 4.919010 6.112626 3.517502 4.380145 3.869555 4.483018 3.077720 3.601615 3.850696 2.712161 4.095577 5.374625 0.000000 3.378273 2.991148 2.767606 3.810848 5.169821 4.811472 1.940011 4.439391 3.300285 3.909911 1.845553 3.043557 5.746882 4.365485 0.977281 0.962571 5.914828 5.161725 4.938501 3.800539 5.768113 7.226183 4.694178 4.604780 2.813177 2.873248 5.196837 0.000000 3.461659 3.304437 4.796989 2.837433 4.348689 4.003143 4.468241 3.156628 6.689841 4.748930 5.686070 3.423829 3.631987 3.943234 5.324726 6.524760 0.977331 0.970574 1.589007 2.951235 3.012788 3.468911 3.691485 4.172461 5.862083 3.839835 4.100349 5.656595 0.000000 4.168544 3.312917 5.123288 3.740282 5.845012 2.931269 3.141325 1.083847 4.976233 2.913943 4.107797 2.940427 4.183137 3.939932 4.711425 5.432764 3.157935 2.935992 1.014482 1.011249 4.733041 5.433478 5.035491 2.460596 4.059260 2.612251 4.076985 4.576707 2.596072 0.000000 3.474267 3.331185 4.807244 3.890845 3.408903 3.966834 5.950124 4.470066 6.824166 5.226744 6.156795 5.215309 1.998908 2.881471 5.737852 7.210310 1.863545 3.003585 3.757770 4.958374 0.987062 0.961865 2.714403 4.707864 6.282350 5.713650 2.869745 6.319090 2.805497 4.566206 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:-.7949,-1.538,-.3469;-.0895,-.3396,-.609;-.0057,-2.6266,-.8079;-.8933,-1.6712,1.0922;-2.5287,-2.3112,-.998;.4885,2.634,-.809;2.1337,-1.0111,1.2817;.8829,2.1306,1.0203;3.5461,1.0665,-2.0196;1.9681,2.1731,-.5702;2.9335,.0394,-1.0248;.7881,-1.2859,1.9476;-1.6766,2.0286,-1.5385;-.5058,1.1103,-1.7933;1.7103,-2.0569,-.7409;3.2118,-2.4088,-.5483;-2.3915,1.1026,1.1024;-1.7583,-.0938,1.8216;-.3904,1.4358,1.9317;1.0733,.7563,2.01;-2.9001,.0868,-.8259;-4.0712,1.1278,-.7743;-2.0866,-1.4593,-.9613;1.2438,2.7089,-.1761;3.1279,.9865,-1.158;1.5993,-.7632,2.057;-.7647,2.0409,-1.8719;2.5774,-1.688,-.4815;-1.8737,.867,1.8971;.6014,1.6486,1.9494;-3.1301,1.0213,-.6066; 0.5139631 0.4575359 0.3725268 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= 1.55D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99339790757 -1012.99339791 1 1.009877710203e+03 -4.643205959331e+03 1.499808416397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.17% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.46D+01 1.02D+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= 3.00D+00 2.08D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.33D-02 1.40D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.30D-05 8.17D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.36D-07 3.24D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.37D-10 1.03D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.11D-13 3.01D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.040 -1.625 92.659 -0.268 -0.886 86.568 114.084 -1.302 111.741 -0.912 -0.997 104.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10448.100S Wed Mar 13 18:23:54 2024 -24.65328 -24.65281 -24.65167 -19.17360 -19.16807 -19.15326 -19.14362 -19.14183 -19.13975 -19.13391 -19.13051 -19.12454 -6.86344 -1.20809 -1.16413 -1.16228 -1.08071 -1.05731 -1.04497 -1.03655 -1.03103 -1.02803 -1.02271 -1.01692 -1.01012 -0.58932 -0.58103 -0.57853 -0.57731 -0.57058 -0.56098 -0.55269 -0.54892 -0.54731 -0.53794 -0.52751 -0.50948 -0.50299 -0.45479 -0.45275 -0.44948 -0.43546 -0.43073 -0.42604 -0.41671 -0.41392 -0.40721 -0.40415 -0.39441 -0.39383 -0.38261 -0.37918 -0.36920 -0.35988 -0.34847 -0.33967 -0.33844 -0.33670 -0.33524 -0.32816 -0.31860 -0.02131 -0.00952 0.01340 0.02339 0.03441 0.05210 0.07007 0.07468 0.07515 0.08541 0.10405 0.11339 0.12042 0.12160 0.12651 0.13449 0.13788 0.13905 0.14524 0.14832 0.15942 0.16275 0.17207 0.17716 0.18022 0.18713 0.18838 0.19440 0.19991 0.20521 0.20830 0.21181 0.21775 0.22337 0.22498 0.23055 0.23083 0.23971 0.24160 0.24868 0.25704 0.26059 0.26519 0.26647 0.27624 0.28050 0.28289 0.29160 0.29637 0.30129 0.31047 0.31230 0.31356 0.32235 0.32561 0.33066 0.33805 0.34902 0.36071 0.37479 0.38524 0.40293 0.40678 0.41763 0.42763 0.44149 0.45541 0.45824 0.47466 0.47990 0.48243 0.49433 0.49992 0.50908 0.51878 0.52924 0.53097 0.53668 0.54660 0.55239 0.57311 0.57876 0.58303 0.59364 0.60053 0.60787 0.61700 0.63083 0.63666 0.64828 0.65145 0.66396 0.67021 0.67380 0.69447 0.75514 0.92719 0.93322 0.94391 0.96251 0.96700 0.97343 0.97824 0.98211 0.98985 0.99950 1.00293 1.00821 1.02205 1.02599 1.03579 1.04034 1.04344 1.05087 1.05751 1.06480 1.07169 1.07890 1.08621 1.09457 1.10131 1.10858 1.11714 1.12362 1.18196 1.21139 1.23294 1.24436 1.25540 1.26671 1.27058 1.28602 1.30069 1.30713 1.31364 1.32136 1.33080 1.33854 1.34350 1.35519 1.36905 1.38049 1.38723 1.39446 1.41906 1.42329 1.43688 1.43982 1.45139 1.46033 1.47344 1.48382 1.49807 1.50447 1.51350 1.52855 1.53177 1.53659 1.56114 1.57317 1.58274 1.60753 1.60944 1.62438 1.63628 1.64890 1.67035 1.68067 1.68863 1.70140 1.71983 1.73152 1.73244 1.74853 1.75940 1.76845 1.79333 1.81316 1.82831 1.84386 1.86497 1.96611 2.00764 2.01908 2.02811 2.04927 2.05162 2.12128 2.12364 2.14362 2.18152 2.19903 2.21712 2.23368 2.26520 2.27677 2.28714 2.29129 2.30652 2.33111 2.34828 2.36540 2.38330 2.41222 2.41344 2.42375 2.46807 2.49141 2.50609 2.57746 2.60792 2.62178 2.64464 2.65169 2.67789 2.69668 2.71600 2.73760 2.75118 2.76484 2.80110 2.81040 2.83467 2.95386 3.05922 3.06364 3.07184 3.09710 3.11328 3.11865 3.12129 3.12544 3.13394 3.13756 3.14051 3.14730 3.15134 3.15982 3.18160 3.22327 3.25467 3.27617 3.28871 3.29417 3.30458 3.32259 3.32543 3.34168 3.35414 3.37358 3.51787 3.54830 3.66024 3.66943 3.69515 3.69816 3.70539 3.72187 3.73038 3.77512 3.79871 3.80823 3.82514 3.84795 3.85270 3.85632 3.86168 3.87299 3.88739 3.89261 3.89885 3.90690 3.91266 3.92463 3.93177 3.93978 3.95116 3.96045 4.09589 4.20391 4.22700 4.35236 4.64887 4.68502 4.96136 4.97539 4.98457 4.99115 5.00357 5.01759 5.04650 5.05227 5.16912 5.30897 5.36036 5.36503 5.40084 5.41425 5.42202 5.44156 5.46182 5.57179 5.61658 5.62230 5.62497 5.64791 5.66837 5.68240 5.69335 5.70081 5.83954 6.33404 6.40226 6.41102 6.47703 6.50557 6.54953 6.57999 6.60933 6.68713 14.55324 49.86653 49.87712 49.89067 49.89075 49.89856 49.91455 49.93538 49.94556 49.95314 66.84030 66.85803 66.87232 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 0.798227 -0.344211 -0.369013 -0.417909 0.283868 0.397795 0.365642 0.518265 0.283400 0.407684 0.391659 0.281339 0.335382 0.252932 0.297386 0.314173 0.373329 0.277092 0.443857 0.439580 0.381280 0.304054 -0.711575 -0.718376 -0.683086 -0.626251 -0.572757 -0.679389 -0.626583 -0.668153 -0.729642 -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 0.798227 -0.344211 -0.369013 -0.417909 -0.427707 0.087102 -0.008027 0.020730 0.015557 -0.067829 0.023838 0.733549 -0.044308 -0.00000 -2.00503053e-01 -1.10143463e+00 -1.01990014e+00 9.90401971e+01 -1.62470594e+00 9.26587232e+01 -2.68248052e-01 -8.86299693e-01 8.65676972e+01 -6.4338 -2.2473 -0.0012 -0.0003 0.0006 4.1124 39.1668 46.7257 55.7552 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 39.1650 46.7247 55.7512 66.9361 72.1255 77.4059 82.5350 87.9394 102.5896 112.4916 139.0202 145.6308 151.7748 166.4007 173.1984 176.9764 184.8198 196.5513 206.3176 223.6355 239.8094 244.8231 267.7322 288.6083 305.6950 324.0338 326.9425 353.6516 369.5103 378.0783 385.0685 428.8841 440.5087 450.2863 462.6799 482.3791 500.2876 510.2329 520.4976 558.0321 574.6073 649.1411 665.0040 693.9157 716.3832 718.2917 739.2327 743.7985 765.5801 817.5604 859.3949 891.1579 909.5254 936.5398 959.0328 1025.2485 1072.5036 1121.6915 1165.0945 1372.4100 1636.6333 1658.7409 1660.6366 1695.3790 1707.0728 1715.7554 1724.9778 1804.9363 1844.2217 1892.2611 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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:1.072,-1.2318,.6618;.2278,-.0963,.6371;.5084,-2.1837,1.5543;1.0339,-1.8227,-.6603;2.9616,-1.557,1.2544;-.7629,2.6965,-.0222;-2.0604,-1.5882,-.5904;-1.2721,1.5769,-1.5198;-3.404,1.3028,2.0643;-2.1741,2.0281,.1209;-2.7555,.0755,1.3621;-.7684,-1.9233,-1.3305;1.534,2.6004,.5264;.5478,1.6994,1.2295;-1.2706,-1.8541,1.5704;-2.7146,-2.4073,1.726;2.0911,.9338,-1.7659;1.57,-.4933,-1.9694;-.0148,.759,-2.3473;-1.3604,-.0595,-1.9875;2.95,.6739,.2843;3.9401,1.7572,-.2669;2.3959,-.8173,1.0189;-1.5846,2.4769,-.5256;-3.0737,.9869,1.2188;-1.6555,-1.5556,-1.4753;.6717,2.6254,.9721;-2.2058,-1.6862,1.3417;1.5319,.3948,-2.3591;-1.0233,.8473,-2.2817;3.0129,1.5019,-.2493; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.072,-1.2318,.6618;.2278,-.0963,.6371;.5084,-2.1837,1.5543;1.0339,-1.8227,-.6603;2.9616,-1.557,1.2544;-.7629,2.6965,-.0222;-2.0604,-1.5882,-.5904;-1.2721,1.5769,-1.5198;-3.404,1.3028,2.0643;-2.1741,2.0281,.1209;-2.7555,.0755,1.3621;-.7684,-1.9233,-1.3305;1.534,2.6004,.5264;.5478,1.6994,1.2295;-1.2706,-1.8541,1.5704;-2.7146,-2.4073,1.726;2.0911,.9338,-1.7659;1.57,-.4933,-1.9694;-.0148,.759,-2.3473;-1.3604,-.0595,-1.9875;2.95,.6739,.2843;3.9401,1.7572,-.2669;2.3959,-.8173,1.0189;-1.5846,2.4769,-.5256;-3.0737,.9869,1.2188;-1.6555,-1.5556,-1.4753;.6717,2.6254,.9721;-2.2058,-1.6862,1.3417;1.5319,.3948,-2.3591;-1.0233,.8473,-2.2817;3.0129,1.5019,-.2493; 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/ CONF153 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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5.631319 3.620625 5.332261 3.773842 5.047161 5.404945 0.000000 3.031348 1.917801 3.896887 4.026565 4.053590 2.068590 4.574174 3.299382 4.058408 2.957283 3.683254 4.627117 1.509608 0.000000 2.588559 2.491217 1.809369 3.207507 4.254441 4.847869 2.315916 4.617501 3.841993 4.241280 2.443620 2.944906 5.366452 4.006262 0.000000 4.105179 3.896715 3.235282 4.481906 5.758916 5.737092 2.542532 5.337639 3.788772 4.747790 2.509660 3.655720 6.675902 5.268305 1.554132 0.000000 3.409135 3.210525 4.821609 3.152522 4.010541 3.780560 4.997722 3.432929 6.708369 4.790485 5.831861 4.065601 2.888360 3.455513 5.495868 6.815509 0.000000 2.777838 2.958537 4.049808 1.941220 3.668869 4.405535 4.034928 3.544815 6.651112 4.974425 5.489324 2.814462 3.975093 4.010730 4.738274 5.973048 1.532820 0.000000 3.768159 3.114093 4.914887 3.257428 5.214913 3.117637 3.575032 1.713093 5.589718 3.516439 4.662515 2.965908 3.748074 3.740973 4.873824 5.822947 2.191606 2.054930 0.000000 3.782723 3.067966 4.533050 3.256160 5.606418 3.437249 2.186005 1.704265 4.738022 3.076597 3.631032 2.062939 4.666118 4.133294 3.985835 4.597354 3.598389 2.962419 1.615619 0.000000 2.702085 2.850965 3.967431 3.285876 2.432713 4.239221 5.566571 4.679405 6.628538 5.302538 5.837191 4.814520 2.403184 2.777760 5.085151 6.607608 2.238054 2.888910 3.965217 4.927343 0.000000 4.245351 4.246640 5.533960 4.627831 3.775691 4.802187 6.877713 5.363742 7.718631 6.132470 7.093197 6.070206 2.670165 3.708202 6.600706 8.099420 2.518744 3.685169 4.578854 5.861442 1.567714 0.000000 1.432553 2.316502 2.390911 2.384502 0.960506 4.838325 4.800321 5.062827 6.263134 5.457813 5.239461 4.093381 3.559033 3.129545 3.850020 5.398657 3.303778 3.117212 4.430361 4.870585 1.752277 3.265927 0.000000 4.713936 3.355316 5.516110 5.035959 6.333126 0.988253 4.093329 1.376978 3.375815 0.983279 3.271285 4.547064 3.293558 2.869107 4.821708 5.495640 4.174891 4.567062 2.955371 2.936120 4.946648 5.577385 5.392748 0.000000 4.734937 3.523086 4.795504 5.319557 6.549680 3.130903 3.306229 3.330784 0.961061 1.760361 0.975988 4.503696 4.930940 3.690937 3.383185 3.450676 5.965441 5.824100 4.703901 3.782971 6.103842 7.210751 5.763013 2.735048 0.000000 3.480106 3.184177 3.775664 2.822833 5.363703 4.581278 0.973739 3.156195 4.874047 3.957213 3.452763 0.971196 5.608252 4.771344 3.084442 3.477869 4.507584 3.431713 2.968107 1.608567 5.410903 6.614076 4.814604 4.143401 3.966628 0.000000 3.890331 2.777977 4.847017 4.752044 4.776643 1.746978 5.259308 3.329766 4.421942 3.029801 4.289528 5.297814 0.971012 0.969094 4.919010 6.112626 3.517502 4.380145 3.869555 4.483018 3.077720 3.601615 3.850696 2.712161 4.095577 5.374625 0.000000 3.378273 2.991148 2.767606 3.810848 5.169821 4.811472 1.940011 4.439391 3.300285 3.909911 1.845553 3.043557 5.746882 4.365485 0.977281 0.962571 5.914828 5.161725 4.938501 3.800539 5.768113 7.226183 4.694178 4.604780 2.813177 2.873248 5.196837 0.000000 3.461659 3.304437 4.796989 2.837433 4.348689 4.003143 4.468241 3.156628 6.689841 4.748930 5.686070 3.423829 3.631987 3.943234 5.324726 6.524760 0.977331 0.970574 1.589007 2.951235 3.012788 3.468911 3.691485 4.172461 5.862083 3.839835 4.100349 5.656595 0.000000 4.168544 3.312917 5.123288 3.740282 5.845012 2.931269 3.141325 1.083847 4.976233 2.913943 4.107797 2.940427 4.183137 3.939932 4.711425 5.432764 3.157935 2.935992 1.014482 1.011249 4.733041 5.433478 5.035491 2.460596 4.059260 2.612251 4.076985 4.576707 2.596072 0.000000 3.474267 3.331185 4.807244 3.890845 3.408903 3.966834 5.950124 4.470066 6.824166 5.226744 6.156795 5.215309 1.998908 2.881471 5.737852 7.210310 1.863545 3.003585 3.757770 4.958374 0.987062 0.961865 2.714403 4.707864 6.282350 5.713650 2.869745 6.319090 2.805497 4.566206 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:-.7949,-1.538,-.3469;-.0895,-.3396,-.609;-.0057,-2.6266,-.8079;-.8933,-1.6712,1.0922;-2.5287,-2.3112,-.998;.4885,2.634,-.809;2.1337,-1.0111,1.2817;.8829,2.1306,1.0203;3.5461,1.0665,-2.0196;1.9681,2.1731,-.5702;2.9335,.0394,-1.0248;.7881,-1.2859,1.9476;-1.6766,2.0286,-1.5385;-.5058,1.1103,-1.7933;1.7103,-2.0569,-.7409;3.2118,-2.4088,-.5483;-2.3915,1.1026,1.1024;-1.7583,-.0938,1.8216;-.3904,1.4358,1.9317;1.0733,.7563,2.01;-2.9001,.0868,-.8259;-4.0712,1.1278,-.7743;-2.0866,-1.4593,-.9613;1.2438,2.7089,-.1761;3.1279,.9865,-1.158;1.5993,-.7632,2.057;-.7647,2.0409,-1.8719;2.5774,-1.688,-.4815;-1.8737,.867,1.8971;.6014,1.6486,1.9494;-3.1301,1.0213,-.6066; 0.5139631 0.4575359 0.3725268 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= 1.55D-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 -1012.99339790762 -1012.99339791 1 1.009877702061e+03 -4.643205953215e+03 1.499808418424e+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. PT96.800S Wed Mar 13 18:24:07 2024 -24.65328 -24.65281 -24.65167 -19.17360 -19.16807 -19.15326 -19.14363 -19.14183 -19.13975 -19.13391 -19.13051 -19.12454 -6.86344 -1.20809 -1.16413 -1.16228 -1.08071 -1.05731 -1.04497 -1.03655 -1.03103 -1.02803 -1.02271 -1.01692 -1.01012 -0.58932 -0.58103 -0.57853 -0.57731 -0.57058 -0.56098 -0.55269 -0.54892 -0.54731 -0.53794 -0.52751 -0.50948 -0.50299 -0.45479 -0.45275 -0.44948 -0.43546 -0.43073 -0.42604 -0.41671 -0.41392 -0.40721 -0.40415 -0.39441 -0.39383 -0.38261 -0.37918 -0.36920 -0.35988 -0.34847 -0.33967 -0.33844 -0.33670 -0.33524 -0.32816 -0.31860 -0.02131 -0.00952 0.01340 0.02339 0.03441 0.05210 0.07007 0.07468 0.07515 0.08541 0.10405 0.11339 0.12042 0.12160 0.12651 0.13449 0.13788 0.13905 0.14524 0.14832 0.15942 0.16275 0.17207 0.17716 0.18022 0.18713 0.18838 0.19440 0.19991 0.20521 0.20830 0.21181 0.21775 0.22337 0.22498 0.23055 0.23083 0.23971 0.24160 0.24868 0.25704 0.26059 0.26519 0.26647 0.27624 0.28050 0.28289 0.29160 0.29637 0.30129 0.31047 0.31230 0.31356 0.32235 0.32561 0.33066 0.33805 0.34902 0.36071 0.37478 0.38524 0.40293 0.40678 0.41763 0.42763 0.44149 0.45541 0.45824 0.47466 0.47990 0.48243 0.49433 0.49992 0.50908 0.51878 0.52924 0.53097 0.53668 0.54660 0.55239 0.57311 0.57876 0.58303 0.59364 0.60053 0.60787 0.61700 0.63083 0.63666 0.64828 0.65145 0.66396 0.67021 0.67380 0.69447 0.75514 0.92719 0.93322 0.94391 0.96251 0.96700 0.97343 0.97824 0.98211 0.98985 0.99950 1.00293 1.00821 1.02205 1.02599 1.03579 1.04034 1.04344 1.05087 1.05751 1.06480 1.07169 1.07890 1.08621 1.09457 1.10131 1.10858 1.11714 1.12362 1.18196 1.21139 1.23294 1.24436 1.25540 1.26671 1.27058 1.28602 1.30069 1.30713 1.31364 1.32136 1.33080 1.33854 1.34350 1.35519 1.36905 1.38049 1.38723 1.39446 1.41906 1.42329 1.43688 1.43982 1.45139 1.46033 1.47344 1.48382 1.49807 1.50447 1.51350 1.52855 1.53177 1.53659 1.56114 1.57317 1.58274 1.60753 1.60944 1.62438 1.63628 1.64890 1.67035 1.68067 1.68863 1.70140 1.71983 1.73152 1.73244 1.74853 1.75940 1.76845 1.79333 1.81316 1.82831 1.84386 1.86497 1.96611 2.00764 2.01908 2.02811 2.04927 2.05162 2.12128 2.12364 2.14362 2.18152 2.19903 2.21712 2.23368 2.26520 2.27677 2.28714 2.29129 2.30652 2.33111 2.34828 2.36540 2.38330 2.41222 2.41344 2.42375 2.46807 2.49141 2.50609 2.57746 2.60792 2.62178 2.64464 2.65169 2.67789 2.69668 2.71600 2.73760 2.75118 2.76484 2.80110 2.81040 2.83467 2.95386 3.05922 3.06364 3.07184 3.09710 3.11328 3.11865 3.12129 3.12544 3.13394 3.13756 3.14051 3.14730 3.15134 3.15982 3.18160 3.22327 3.25467 3.27617 3.28871 3.29417 3.30458 3.32259 3.32543 3.34168 3.35414 3.37358 3.51787 3.54830 3.66024 3.66943 3.69515 3.69816 3.70539 3.72187 3.73038 3.77512 3.79871 3.80823 3.82514 3.84795 3.85270 3.85632 3.86168 3.87299 3.88739 3.89261 3.89885 3.90690 3.91266 3.92463 3.93177 3.93978 3.95116 3.96045 4.09589 4.20391 4.22700 4.35236 4.64887 4.68502 4.96136 4.97539 4.98457 4.99115 5.00357 5.01759 5.04650 5.05227 5.16912 5.30897 5.36036 5.36503 5.40084 5.41425 5.42202 5.44156 5.46182 5.57179 5.61658 5.62230 5.62497 5.64791 5.66837 5.68240 5.69335 5.70081 5.83954 6.33404 6.40226 6.41102 6.47703 6.50557 6.54953 6.57999 6.60933 6.68713 14.55324 49.86653 49.87712 49.89067 49.89075 49.89856 49.91455 49.93538 49.94556 49.95314 66.84030 66.85803 66.87233 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 0.798226 -0.344211 -0.369013 -0.417909 0.283868 0.397795 0.365642 0.518264 0.283400 0.407684 0.391659 0.281339 0.335382 0.252932 0.297386 0.314173 0.373329 0.277092 0.443857 0.439580 0.381279 0.304054 -0.711575 -0.718377 -0.683086 -0.626250 -0.572757 -0.679389 -0.626583 -0.668152 -0.729641 -0.00000 -0.5096 -2.7996 -2.5923 3.8493 -56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635 20.5360 -8.5657 -11.9702 -7.3474 -4.8287 0.9635 -34.5141 -45.9529 -21.0957 -1.8085 -28.1484 -55.9345 17.9458 -12.0841 -3.7650 -0.9128 -1265.9048 -1435.1912 -955.1313 -118.7030 -24.6469 -75.7632 24.4954 -70.6922 -3.8459 -394.1068 -399.4068 -414.7880 -12.0052 -10.7690 37.9066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9933979 RMSD=3.073e-09 Dipole=0.4712353,-0.6737396,1.2718359 Quadrupole=12.1663879,-6.0105265,-6.1558614,5.87098,-8.139506,-2.8169632 PG=C01 [X(B1F3H18O9)] 0 1.0719612845 -1.2317893174 0.6617707412 0 0.2278496372 -0.0963241831 0.6371350908 0 0.5083769858 -2.1837166007 1.5543005718 0 1.0338869899 -1.8227008519 -0.6603477817 0 2.961635598 -1.5570061416 1.2543761825 0 -0.7629438067 2.6964764118 -0.0222455141 0 -2.0604207397 -1.588183298 -0.5903796375 0 -1.2721099341 1.5769272337 -1.5198206952 0 -3.4040005807 1.3027847526 2.0642767249 0 -2.1740655749 2.0280873931 0.1208990684 0 -2.7554863018 0.0754649468 1.3621473825 0 -0.7683616926 -1.923310574 -1.3305210008 0 1.5340157282 2.6004439663 0.5263938837 0 0.5477787401 1.6994138078 1.2295286397 0 -1.2706382638 -1.8540765456 1.5704093631 0 -2.7145982199 -2.4073458506 1.7259743508 0 2.0910531117 0.9338342159 -1.7659288131 0 1.5700377168 -0.4932924981 -1.9693743347 0 -0.0147776364 0.7589996916 -2.3473459622 0 -1.3603995716 -0.0595425748 -1.987464878 0 2.9500318733 0.6738961052 0.2843084199 0 3.9401318543 1.7572124266 -0.2669206909 0 2.3959259619 -0.8173398145 1.0189219703 0 -1.5845765051 2.4768769578 -0.5255751501 0 -3.0737192378 0.9869148523 1.2188310944 0 -1.6555048116 -1.5555788199 -1.4753355702 0 0.6716944309 2.6254335019 0.9720870312 0 -2.2058325614 -1.6862187212 1.3416885666 0 1.5318756057 0.3947625112 -2.3591381337 0 -1.0232745517 0.8473157209 -2.2817085211 0 3.0129334716 1.5019152959 -0.2492813984 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:1.072,-1.2318,.6618;.2278,-.0963,.6371;.5084,-2.1837,1.5543;1.0339,-1.8227,-.6603;2.9616,-1.557,1.2544;-.7629,2.6965,-.0222;-2.0604,-1.5882,-.5904;-1.2721,1.5769,-1.5198;-3.404,1.3028,2.0643;-2.1741,2.0281,.1209;-2.7555,.0755,1.3621;-.7684,-1.9233,-1.3305;1.534,2.6004,.5264;.5478,1.6994,1.2295;-1.2706,-1.8541,1.5704;-2.7146,-2.4073,1.726;2.0911,.9338,-1.7659;1.57,-.4933,-1.9694;-.0148,.759,-2.3473;-1.3604,-.0595,-1.9875;2.95,.6739,.2843;3.9401,1.7572,-.2669;2.3959,-.8173,1.0189;-1.5846,2.4769,-.5256;-3.0737,.9869,1.2188;-1.6555,-1.5556,-1.4753;.6717,2.6254,.9721;-2.2058,-1.6862,1.3417;1.5319,.3948,-2.3591;-1.0233,.8473,-2.2817;3.0129,1.5019,-.2493; 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/ CONF153 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.5616045050 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) -0.0351696820 0.000000 1.415066 0.000000 1.421409 2.297193 0.000000 1.448663 2.305111 2.304596 0.000000 2.006942 3.160406 2.549745 2.730014 0.000000 4.389308 3.035818 5.283752 4.904971 5.796065 0.000000 3.392155 2.994765 3.398976 3.103971 5.350247 4.512708 0.000000 4.259448 3.114821 5.173277 4.196878 5.953344 1.937878 3.391640 0.000000 5.331540 4.145428 5.265213 6.073474 7.025359 3.642957 4.148506 4.179218 0.000000 4.632065 3.247895 5.195135 5.072463 6.364990 1.567960 3.687309 1.925884 2.411539 0.000000 4.104729 3.074971 3.974120 4.696048 5.946601 3.571620 2.657669 3.572189 1.555593 2.385683 0.000000 2.798967 2.863911 3.165449 1.925449 4.552884 4.801463 1.526282 3.541364 5.373912 4.438037 3.897978 0.000000 3.862361 2.998482 4.999672 4.606810 4.455609 2.363525 5.631319 3.620625 5.332261 3.773842 5.047161 5.404945 0.000000 3.031348 1.917801 3.896887 4.026565 4.053590 2.068590 4.574174 3.299382 4.058408 2.957283 3.683254 4.627117 1.509608 0.000000 2.588559 2.491217 1.809369 3.207507 4.254441 4.847869 2.315916 4.617501 3.841993 4.241280 2.443620 2.944906 5.366452 4.006262 0.000000 4.105179 3.896715 3.235282 4.481906 5.758916 5.737092 2.542532 5.337639 3.788772 4.747790 2.509660 3.655720 6.675902 5.268305 1.554132 0.000000 3.409135 3.210525 4.821609 3.152522 4.010541 3.780560 4.997722 3.432929 6.708369 4.790485 5.831861 4.065601 2.888360 3.455513 5.495868 6.815509 0.000000 2.777838 2.958537 4.049808 1.941220 3.668869 4.405535 4.034928 3.544815 6.651112 4.974425 5.489324 2.814462 3.975093 4.010730 4.738274 5.973048 1.532820 0.000000 3.768159 3.114093 4.914887 3.257428 5.214913 3.117637 3.575032 1.713093 5.589718 3.516439 4.662515 2.965908 3.748074 3.740973 4.873824 5.822947 2.191606 2.054930 0.000000 3.782723 3.067966 4.533050 3.256160 5.606418 3.437249 2.186005 1.704265 4.738022 3.076597 3.631032 2.062939 4.666118 4.133294 3.985835 4.597354 3.598389 2.962419 1.615619 0.000000 2.702085 2.850965 3.967431 3.285876 2.432713 4.239221 5.566571 4.679405 6.628538 5.302538 5.837191 4.814520 2.403184 2.777760 5.085151 6.607608 2.238054 2.888910 3.965217 4.927343 0.000000 4.245351 4.246640 5.533960 4.627831 3.775691 4.802187 6.877713 5.363742 7.718631 6.132470 7.093197 6.070206 2.670165 3.708202 6.600706 8.099420 2.518744 3.685169 4.578854 5.861442 1.567714 0.000000 1.432553 2.316502 2.390911 2.384502 0.960506 4.838325 4.800321 5.062827 6.263134 5.457813 5.239461 4.093381 3.559033 3.129545 3.850020 5.398657 3.303778 3.117212 4.430361 4.870585 1.752277 3.265927 0.000000 4.713936 3.355316 5.516110 5.035959 6.333126 0.988253 4.093329 1.376978 3.375815 0.983279 3.271285 4.547064 3.293558 2.869107 4.821708 5.495640 4.174891 4.567062 2.955371 2.936120 4.946648 5.577385 5.392748 0.000000 4.734937 3.523086 4.795504 5.319557 6.549680 3.130903 3.306229 3.330784 0.961061 1.760361 0.975988 4.503696 4.930940 3.690937 3.383185 3.450676 5.965441 5.824100 4.703901 3.782971 6.103842 7.210751 5.763013 2.735048 0.000000 3.480106 3.184177 3.775664 2.822833 5.363703 4.581278 0.973739 3.156195 4.874047 3.957213 3.452763 0.971196 5.608252 4.771344 3.084442 3.477869 4.507584 3.431713 2.968107 1.608567 5.410903 6.614076 4.814604 4.143401 3.966628 0.000000 3.890331 2.777977 4.847017 4.752044 4.776643 1.746978 5.259308 3.329766 4.421942 3.029801 4.289528 5.297814 0.971012 0.969094 4.919010 6.112626 3.517502 4.380145 3.869555 4.483018 3.077720 3.601615 3.850696 2.712161 4.095577 5.374625 0.000000 3.378273 2.991148 2.767606 3.810848 5.169821 4.811472 1.940011 4.439391 3.300285 3.909911 1.845553 3.043557 5.746882 4.365485 0.977281 0.962571 5.914828 5.161725 4.938501 3.800539 5.768113 7.226183 4.694178 4.604780 2.813177 2.873248 5.196837 0.000000 3.461659 3.304437 4.796989 2.837433 4.348689 4.003143 4.468241 3.156628 6.689841 4.748930 5.686070 3.423829 3.631987 3.943234 5.324726 6.524760 0.977331 0.970574 1.589007 2.951235 3.012788 3.468911 3.691485 4.172461 5.862083 3.839835 4.100349 5.656595 0.000000 4.168544 3.312917 5.123288 3.740282 5.845012 2.931269 3.141325 1.083847 4.976233 2.913943 4.107797 2.940427 4.183137 3.939932 4.711425 5.432764 3.157935 2.935992 1.014482 1.011249 4.733041 5.433478 5.035491 2.460596 4.059260 2.612251 4.076985 4.576707 2.596072 0.000000 3.474267 3.331185 4.807244 3.890845 3.408903 3.966834 5.950124 4.470066 6.824166 5.226744 6.156795 5.215309 1.998908 2.881471 5.737852 7.210310 1.863545 3.003585 3.757770 4.958374 0.987062 0.961865 2.714403 4.707864 6.282350 5.713650 2.869745 6.319090 2.805497 4.566206 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:-.7949,-1.538,-.3469;-.0895,-.3396,-.609;-.0057,-2.6266,-.8079;-.8933,-1.6712,1.0922;-2.5287,-2.3112,-.998;.4885,2.634,-.809;2.1337,-1.0111,1.2817;.8829,2.1306,1.0203;3.5461,1.0665,-2.0196;1.9681,2.1731,-.5702;2.9335,.0394,-1.0248;.7881,-1.2859,1.9476;-1.6766,2.0286,-1.5385;-.5058,1.1103,-1.7933;1.7103,-2.0569,-.7409;3.2118,-2.4088,-.5483;-2.3915,1.1026,1.1024;-1.7583,-.0938,1.8216;-.3904,1.4358,1.9317;1.0733,.7563,2.01;-2.9001,.0868,-.8259;-4.0712,1.1278,-.7743;-2.0866,-1.4593,-.9613;1.2438,2.7089,-.1761;3.1279,.9865,-1.158;1.5993,-.7632,2.057;-.7647,2.0409,-1.8719;2.5774,-1.688,-.4815;-1.8737,.867,1.8971;.6014,1.6486,1.9494;-3.1301,1.0213,-.6066; 0.5139631 0.4575359 0.3725268 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= 1.55D-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 -1012.99339790762 -1012.99339791 1 1.009877702061e+03 -4.643205953215e+03 1.499808418424e+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. PT5222.300S Wed Mar 13 18:36:40 2024 -24.65328 -24.65281 -24.65167 -19.17360 -19.16807 -19.15326 -19.14363 -19.14183 -19.13975 -19.13391 -19.13051 -19.12454 -6.86344 -1.20809 -1.16413 -1.16228 -1.08071 -1.05731 -1.04497 -1.03655 -1.03103 -1.02803 -1.02271 -1.01692 -1.01012 -0.58932 -0.58103 -0.57853 -0.57731 -0.57058 -0.56098 -0.55269 -0.54892 -0.54731 -0.53794 -0.52751 -0.50948 -0.50299 -0.45479 -0.45275 -0.44948 -0.43546 -0.43073 -0.42604 -0.41671 -0.41392 -0.40721 -0.40415 -0.39441 -0.39383 -0.38261 -0.37918 -0.36920 -0.35988 -0.34847 -0.33967 -0.33844 -0.33670 -0.33524 -0.32816 -0.31860 -0.02131 -0.00952 0.01340 0.02339 0.03441 0.05210 0.07007 0.07468 0.07515 0.08541 0.10405 0.11339 0.12042 0.12160 0.12651 0.13449 0.13788 0.13905 0.14524 0.14832 0.15942 0.16275 0.17207 0.17716 0.18022 0.18713 0.18838 0.19440 0.19991 0.20521 0.20830 0.21181 0.21775 0.22337 0.22498 0.23055 0.23083 0.23971 0.24160 0.24868 0.25704 0.26059 0.26519 0.26647 0.27624 0.28050 0.28289 0.29160 0.29637 0.30129 0.31047 0.31230 0.31356 0.32235 0.32561 0.33066 0.33805 0.34902 0.36071 0.37478 0.38524 0.40293 0.40678 0.41763 0.42763 0.44149 0.45541 0.45824 0.47466 0.47990 0.48243 0.49433 0.49992 0.50908 0.51878 0.52924 0.53097 0.53668 0.54660 0.55239 0.57311 0.57876 0.58303 0.59364 0.60053 0.60787 0.61700 0.63083 0.63666 0.64828 0.65145 0.66396 0.67021 0.67380 0.69447 0.75514 0.92719 0.93322 0.94391 0.96251 0.96700 0.97343 0.97824 0.98211 0.98985 0.99950 1.00293 1.00821 1.02205 1.02599 1.03579 1.04034 1.04344 1.05087 1.05751 1.06480 1.07169 1.07890 1.08621 1.09457 1.10131 1.10858 1.11714 1.12362 1.18196 1.21139 1.23294 1.24436 1.25540 1.26671 1.27058 1.28602 1.30069 1.30713 1.31364 1.32136 1.33080 1.33854 1.34350 1.35519 1.36905 1.38049 1.38723 1.39446 1.41906 1.42329 1.43688 1.43982 1.45139 1.46033 1.47344 1.48382 1.49807 1.50447 1.51350 1.52855 1.53177 1.53659 1.56114 1.57317 1.58274 1.60753 1.60944 1.62438 1.63628 1.64890 1.67035 1.68067 1.68863 1.70140 1.71983 1.73152 1.73244 1.74853 1.75940 1.76845 1.79333 1.81316 1.82831 1.84386 1.86497 1.96611 2.00764 2.01908 2.02811 2.04927 2.05162 2.12128 2.12364 2.14362 2.18152 2.19903 2.21712 2.23368 2.26520 2.27677 2.28714 2.29129 2.30652 2.33111 2.34828 2.36540 2.38330 2.41222 2.41344 2.42375 2.46807 2.49141 2.50609 2.57746 2.60792 2.62178 2.64464 2.65169 2.67789 2.69668 2.71600 2.73760 2.75118 2.76484 2.80110 2.81040 2.83467 2.95386 3.05922 3.06364 3.07184 3.09710 3.11328 3.11865 3.12129 3.12544 3.13394 3.13756 3.14051 3.14730 3.15134 3.15982 3.18160 3.22327 3.25467 3.27617 3.28871 3.29417 3.30458 3.32259 3.32543 3.34168 3.35414 3.37358 3.51787 3.54830 3.66024 3.66943 3.69515 3.69816 3.70539 3.72187 3.73038 3.77512 3.79871 3.80823 3.82514 3.84795 3.85270 3.85632 3.86168 3.87299 3.88739 3.89261 3.89885 3.90690 3.91266 3.92463 3.93177 3.93978 3.95116 3.96045 4.09589 4.20391 4.22700 4.35236 4.64887 4.68502 4.96136 4.97539 4.98457 4.99115 5.00357 5.01759 5.04650 5.05227 5.16912 5.30897 5.36036 5.36503 5.40084 5.41425 5.42202 5.44156 5.46182 5.57179 5.61658 5.62230 5.62497 5.64791 5.66837 5.68240 5.69335 5.70081 5.83954 6.33404 6.40226 6.41102 6.47703 6.50557 6.54953 6.57999 6.60933 6.68713 14.55324 49.86653 49.87712 49.89067 49.89075 49.89856 49.91455 49.93538 49.94556 49.95314 66.84030 66.85803 66.87233 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 0.798226 -0.344211 -0.369013 -0.417909 0.283868 0.397795 0.365642 0.518264 0.283400 0.407684 0.391659 0.281339 0.335382 0.252932 0.297386 0.314173 0.373329 0.277092 0.443857 0.439580 0.381279 0.304054 -0.711575 -0.718377 -0.683086 -0.626250 -0.572757 -0.679389 -0.626583 -0.668152 -0.729641 -0.00000 -0.5096 -2.7996 -2.5923 3.8493 -56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635 20.5360 -8.5657 -11.9702 -7.3474 -4.8287 0.9635 -34.5141 -45.9529 -21.0957 -1.8085 -28.1484 -55.9345 17.9458 -12.0841 -3.7650 -0.9128 -1265.9048 -1435.1912 -955.1313 -118.7030 -24.6469 -75.7632 24.4954 -70.6922 -3.8459 -394.1068 -399.4068 -414.7880 -12.0052 -10.7690 37.9066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9933979 RMSD=3.073e-09 Dipole=0.4712353,-0.6737396,1.2718359 Quadrupole=12.1663879,-6.0105265,-6.1558614,5.87098,-8.139506,-2.8169632 PG=C01 [X(B1F3H18O9)] 0 1.0719612845 -1.2317893174 0.6617707412 0 0.2278496372 -0.0963241831 0.6371350908 0 0.5083769858 -2.1837166007 1.5543005718 0 1.0338869899 -1.8227008519 -0.6603477817 0 2.961635598 -1.5570061416 1.2543761825 0 -0.7629438067 2.6964764118 -0.0222455141 0 -2.0604207397 -1.588183298 -0.5903796375 0 -1.2721099341 1.5769272337 -1.5198206952 0 -3.4040005807 1.3027847526 2.0642767249 0 -2.1740655749 2.0280873931 0.1208990684 0 -2.7554863018 0.0754649468 1.3621473825 0 -0.7683616926 -1.923310574 -1.3305210008 0 1.5340157282 2.6004439663 0.5263938837 0 0.5477787401 1.6994138078 1.2295286397 0 -1.2706382638 -1.8540765456 1.5704093631 0 -2.7145982199 -2.4073458506 1.7259743508 0 2.0910531117 0.9338342159 -1.7659288131 0 1.5700377168 -0.4932924981 -1.9693743347 0 -0.0147776364 0.7589996916 -2.3473459622 0 -1.3603995716 -0.0595425748 -1.987464878 0 2.9500318733 0.6738961052 0.2843084199 0 3.9401318543 1.7572124266 -0.2669206909 0 2.3959259619 -0.8173398145 1.0189219703 0 -1.5845765051 2.4768769578 -0.5255751501 0 -3.0737192378 0.9869148523 1.2188310944 0 -1.6555048116 -1.5555788199 -1.4753355702 0 0.6716944309 2.6254335019 0.9720870312 0 -2.2058325614 -1.6862187212 1.3416885666 0 1.5318756057 0.3947625112 -2.3591381337 0 -1.0232745517 0.8473157209 -2.2817085211 0 3.0129334716 1.5019152959 -0.2492813984 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.072,-1.2318,.6618;.2278,-.0963,.6371;.5084,-2.1837,1.5543;1.0339,-1.8227,-.6603;2.9616,-1.557,1.2544;-.7629,2.6965,-.0222;-2.0604,-1.5882,-.5904;-1.2721,1.5769,-1.5198;-3.404,1.3028,2.0643;-2.1741,2.0281,.1209;-2.7555,.0755,1.3621;-.7684,-1.9233,-1.3305;1.534,2.6004,.5264;.5478,1.6994,1.2295;-1.2706,-1.8541,1.5704;-2.7146,-2.4073,1.726;2.0911,.9338,-1.7659;1.57,-.4933,-1.9694;-.0148,.759,-2.3473;-1.3604,-.0595,-1.9875;2.95,.6739,.2843;3.9401,1.7572,-.2669;2.3959,-.8173,1.0189;-1.5846,2.4769,-.5256;-3.0737,.9869,1.2188;-1.6555,-1.5556,-1.4753;.6717,2.6254,.9721;-2.2058,-1.6862,1.3417;1.5319,.3948,-2.3591;-1.0233,.8473,-2.2817;3.0129,1.5019,-.2493; 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/ CONF153 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1120.5616045050 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) -0.0351696820 0.000000 1.415066 0.000000 1.421409 2.297193 0.000000 1.448663 2.305111 2.304596 0.000000 2.006942 3.160406 2.549745 2.730014 0.000000 4.389308 3.035818 5.283752 4.904971 5.796065 0.000000 3.392155 2.994765 3.398976 3.103971 5.350247 4.512708 0.000000 4.259448 3.114821 5.173277 4.196878 5.953344 1.937878 3.391640 0.000000 5.331540 4.145428 5.265213 6.073474 7.025359 3.642957 4.148506 4.179218 0.000000 4.632065 3.247895 5.195135 5.072463 6.364990 1.567960 3.687309 1.925884 2.411539 0.000000 4.104729 3.074971 3.974120 4.696048 5.946601 3.571620 2.657669 3.572189 1.555593 2.385683 0.000000 2.798967 2.863911 3.165449 1.925449 4.552884 4.801463 1.526282 3.541364 5.373912 4.438037 3.897978 0.000000 3.862361 2.998482 4.999672 4.606810 4.455609 2.363525 5.631319 3.620625 5.332261 3.773842 5.047161 5.404945 0.000000 3.031348 1.917801 3.896887 4.026565 4.053590 2.068590 4.574174 3.299382 4.058408 2.957283 3.683254 4.627117 1.509608 0.000000 2.588559 2.491217 1.809369 3.207507 4.254441 4.847869 2.315916 4.617501 3.841993 4.241280 2.443620 2.944906 5.366452 4.006262 0.000000 4.105179 3.896715 3.235282 4.481906 5.758916 5.737092 2.542532 5.337639 3.788772 4.747790 2.509660 3.655720 6.675902 5.268305 1.554132 0.000000 3.409135 3.210525 4.821609 3.152522 4.010541 3.780560 4.997722 3.432929 6.708369 4.790485 5.831861 4.065601 2.888360 3.455513 5.495868 6.815509 0.000000 2.777838 2.958537 4.049808 1.941220 3.668869 4.405535 4.034928 3.544815 6.651112 4.974425 5.489324 2.814462 3.975093 4.010730 4.738274 5.973048 1.532820 0.000000 3.768159 3.114093 4.914887 3.257428 5.214913 3.117637 3.575032 1.713093 5.589718 3.516439 4.662515 2.965908 3.748074 3.740973 4.873824 5.822947 2.191606 2.054930 0.000000 3.782723 3.067966 4.533050 3.256160 5.606418 3.437249 2.186005 1.704265 4.738022 3.076597 3.631032 2.062939 4.666118 4.133294 3.985835 4.597354 3.598389 2.962419 1.615619 0.000000 2.702085 2.850965 3.967431 3.285876 2.432713 4.239221 5.566571 4.679405 6.628538 5.302538 5.837191 4.814520 2.403184 2.777760 5.085151 6.607608 2.238054 2.888910 3.965217 4.927343 0.000000 4.245351 4.246640 5.533960 4.627831 3.775691 4.802187 6.877713 5.363742 7.718631 6.132470 7.093197 6.070206 2.670165 3.708202 6.600706 8.099420 2.518744 3.685169 4.578854 5.861442 1.567714 0.000000 1.432553 2.316502 2.390911 2.384502 0.960506 4.838325 4.800321 5.062827 6.263134 5.457813 5.239461 4.093381 3.559033 3.129545 3.850020 5.398657 3.303778 3.117212 4.430361 4.870585 1.752277 3.265927 0.000000 4.713936 3.355316 5.516110 5.035959 6.333126 0.988253 4.093329 1.376978 3.375815 0.983279 3.271285 4.547064 3.293558 2.869107 4.821708 5.495640 4.174891 4.567062 2.955371 2.936120 4.946648 5.577385 5.392748 0.000000 4.734937 3.523086 4.795504 5.319557 6.549680 3.130903 3.306229 3.330784 0.961061 1.760361 0.975988 4.503696 4.930940 3.690937 3.383185 3.450676 5.965441 5.824100 4.703901 3.782971 6.103842 7.210751 5.763013 2.735048 0.000000 3.480106 3.184177 3.775664 2.822833 5.363703 4.581278 0.973739 3.156195 4.874047 3.957213 3.452763 0.971196 5.608252 4.771344 3.084442 3.477869 4.507584 3.431713 2.968107 1.608567 5.410903 6.614076 4.814604 4.143401 3.966628 0.000000 3.890331 2.777977 4.847017 4.752044 4.776643 1.746978 5.259308 3.329766 4.421942 3.029801 4.289528 5.297814 0.971012 0.969094 4.919010 6.112626 3.517502 4.380145 3.869555 4.483018 3.077720 3.601615 3.850696 2.712161 4.095577 5.374625 0.000000 3.378273 2.991148 2.767606 3.810848 5.169821 4.811472 1.940011 4.439391 3.300285 3.909911 1.845553 3.043557 5.746882 4.365485 0.977281 0.962571 5.914828 5.161725 4.938501 3.800539 5.768113 7.226183 4.694178 4.604780 2.813177 2.873248 5.196837 0.000000 3.461659 3.304437 4.796989 2.837433 4.348689 4.003143 4.468241 3.156628 6.689841 4.748930 5.686070 3.423829 3.631987 3.943234 5.324726 6.524760 0.977331 0.970574 1.589007 2.951235 3.012788 3.468911 3.691485 4.172461 5.862083 3.839835 4.100349 5.656595 0.000000 4.168544 3.312917 5.123288 3.740282 5.845012 2.931269 3.141325 1.083847 4.976233 2.913943 4.107797 2.940427 4.183137 3.939932 4.711425 5.432764 3.157935 2.935992 1.014482 1.011249 4.733041 5.433478 5.035491 2.460596 4.059260 2.612251 4.076985 4.576707 2.596072 0.000000 3.474267 3.331185 4.807244 3.890845 3.408903 3.966834 5.950124 4.470066 6.824166 5.226744 6.156795 5.215309 1.998908 2.881471 5.737852 7.210310 1.863545 3.003585 3.757770 4.958374 0.987062 0.961865 2.714403 4.707864 6.282350 5.713650 2.869745 6.319090 2.805497 4.566206 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:-.7949,-1.538,-.3469;-.0895,-.3396,-.609;-.0057,-2.6266,-.8079;-.8933,-1.6712,1.0922;-2.5287,-2.3112,-.998;.4885,2.634,-.809;2.1337,-1.0111,1.2817;.8829,2.1306,1.0203;3.5461,1.0665,-2.0196;1.9681,2.1731,-.5702;2.9335,.0394,-1.0248;.7881,-1.2859,1.9476;-1.6766,2.0286,-1.5385;-.5058,1.1103,-1.7933;1.7103,-2.0569,-.7409;3.2118,-2.4088,-.5483;-2.3915,1.1026,1.1024;-1.7583,-.0938,1.8216;-.3904,1.4358,1.9317;1.0733,.7563,2.01;-2.9001,.0868,-.8259;-4.0712,1.1278,-.7743;-2.0866,-1.4593,-.9613;1.2438,2.7089,-.1761;3.1279,.9865,-1.158;1.5993,-.7632,2.057;-.7647,2.0409,-1.8719;2.5774,-1.688,-.4815;-1.8737,.867,1.8971;.6014,1.6486,1.9494;-3.1301,1.0213,-.6066; 0.5139631 0.4575359 0.3725268 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.57D-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 -1013.00060833681 -1013.04269392744 -0.042085590633 -1013.04291490099 -0.000220973543 -1013.04323064732 -0.000315746337 -1013.04324631832 -0.000015670998 -1013.04324758232 -0.000001263998 -1013.04324766561 -0.000000083289 -1013.04324768070 -0.000000015095 -1013.04324768083 -0.000000000131 -1013.04324768 9 1.009729718617e+03 -4.643481158929e+03 1.500181757808e+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. PT3087.400S Wed Mar 13 18:43:10 2024 -24.64929 -24.64885 -24.64657 -19.17287 -19.16528 -19.15053 -19.14287 -19.14086 -19.13850 -19.13387 -19.12631 -19.12375 -6.85100 -1.20184 -1.15848 -1.15722 -1.07890 -1.05377 -1.04136 -1.03472 -1.02854 -1.02568 -1.02033 -1.01205 -1.00802 -0.58377 -0.57902 -0.57587 -0.57443 -0.56663 -0.55885 -0.54957 -0.54655 -0.54564 -0.53421 -0.52399 -0.50445 -0.49789 -0.45248 -0.45082 -0.44822 -0.43343 -0.42876 -0.42308 -0.41450 -0.41239 -0.40541 -0.40290 -0.39361 -0.39154 -0.38115 -0.37614 -0.36587 -0.35792 -0.34666 -0.33962 -0.33804 -0.33617 -0.33550 -0.32540 -0.31858 -0.02112 -0.00847 0.01359 0.02325 0.03369 0.05168 0.06923 0.07361 0.07425 0.08443 0.10303 0.11241 0.11957 0.12138 0.12524 0.13266 0.13564 0.13748 0.14220 0.14698 0.15702 0.16117 0.16964 0.17262 0.17812 0.18119 0.18412 0.18816 0.19537 0.20089 0.20689 0.20924 0.21443 0.21952 0.22129 0.22591 0.22856 0.23675 0.23893 0.24599 0.24939 0.25635 0.25784 0.26168 0.26852 0.27147 0.27544 0.28343 0.29006 0.29410 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1.24396 1.25367 1.26294 1.26795 1.27646 1.28377 1.29304 1.29885 1.30845 1.31157 1.33278 1.33393 1.34049 1.34543 1.35579 1.36370 1.36596 1.37330 1.39000 1.40213 1.40436 1.40791 1.41494 1.42563 1.44148 1.44627 1.46153 1.47115 1.47542 1.47903 1.48775 1.49192 1.50484 1.51557 1.52288 1.53489 1.55179 1.55840 1.56937 1.58416 1.58905 1.60082 1.60794 1.61707 1.62305 1.64013 1.64872 1.66444 1.67514 1.68601 1.69274 1.69530 1.70693 1.70943 1.72807 1.73891 1.76306 1.76980 1.78246 1.79598 1.80532 1.84383 1.87820 1.88190 1.90409 1.91623 1.92504 1.93145 1.93964 1.94855 1.98108 1.99939 2.01020 2.03512 2.05772 2.08196 2.10086 2.12806 2.14814 2.16036 2.17038 2.17712 2.19242 2.21100 2.22970 2.24014 2.24968 2.27686 2.28074 2.31741 2.32613 2.37146 2.39030 2.49731 2.55406 2.60704 2.68597 2.69899 2.70809 2.72222 2.72974 2.75025 2.75650 2.76322 2.77086 2.78158 2.79930 2.82210 2.83989 2.85855 2.86598 2.88333 2.90453 2.93271 2.95211 2.96296 3.01692 3.04227 3.05412 3.14019 3.14273 3.15852 3.17854 3.19435 3.22280 3.23097 3.25045 3.25888 3.26155 3.28608 3.29553 3.31266 3.32829 3.33289 3.34310 3.35628 3.36756 3.37650 3.38610 3.39069 3.40538 3.41240 3.41666 3.42363 3.43757 3.45167 3.46001 3.46522 3.47203 3.48091 3.49252 3.49761 3.51029 3.51581 3.52094 3.53647 3.54102 3.55098 3.56475 3.58001 3.60566 3.60912 3.63528 3.65228 3.71917 3.76988 3.80306 3.82231 3.87933 3.90521 3.92334 3.93129 3.95915 3.98854 3.99393 4.00238 4.02855 4.05472 4.06647 4.07476 4.08118 4.09502 4.12125 4.14072 4.14934 4.16394 4.17575 4.17874 4.22008 4.23012 4.23880 4.24462 4.27958 4.30396 4.31777 4.32444 4.34076 4.35982 4.37723 4.39095 4.39829 4.41945 4.57775 4.62852 4.62976 4.63555 4.66241 4.67101 4.68130 4.68894 4.70709 4.71732 4.72828 4.73793 4.74850 4.76470 4.77729 4.79439 4.80072 4.83295 4.83693 4.85183 4.85999 4.87132 4.88064 4.88577 4.90129 4.91645 4.93084 4.94695 4.96232 4.98277 4.99649 5.03134 5.04408 5.04953 5.05793 5.07394 5.07858 5.09015 5.09314 5.09926 5.10809 5.12357 5.13664 5.16135 5.17713 5.19260 5.19458 5.20072 5.22159 5.23801 5.24383 5.24697 5.25389 5.25578 5.27049 5.28228 5.29430 5.30297 5.30397 5.31250 5.32525 5.32909 5.33677 5.34269 5.35764 5.38325 5.39547 5.41010 5.41792 5.42716 5.43805 5.44609 5.45591 5.45990 5.46992 5.47735 5.48359 5.51889 5.52877 5.53898 5.54621 5.55545 5.55877 5.57717 5.58606 5.59098 5.59639 5.59852 5.61123 5.61495 5.62838 5.63908 5.65915 5.66179 5.67954 5.70796 5.72859 5.73923 5.75916 5.76135 5.76874 5.78039 5.79454 5.82330 5.86208 5.91499 5.91652 5.92915 5.99349 6.13321 6.47861 6.51979 6.55599 6.57609 6.60046 6.63818 6.65338 6.66128 6.66850 6.67487 6.69297 6.71851 6.72965 6.74729 6.77436 6.80316 6.80667 6.85981 6.86596 6.93284 6.94956 6.95657 6.96815 6.98922 6.99902 7.01015 7.01687 7.02308 7.02579 7.03537 7.04752 7.07020 7.07430 7.10382 7.10801 7.11906 7.12208 7.14679 7.16353 7.22720 7.31113 7.39058 7.40603 7.46530 7.47260 7.65646 8.05873 8.09845 14.34491 14.35015 14.35383 14.37301 14.37706 14.38222 14.38356 14.39105 14.39273 14.40250 14.41185 14.42120 14.42824 14.43410 14.43784 14.44425 14.45011 14.45435 14.47046 14.47210 14.47397 14.48135 14.48555 14.49055 14.50514 14.53004 14.55059 14.65698 14.66245 14.66530 14.66542 14.67071 14.67654 14.68022 14.68793 14.79913 14.91189 14.98315 15.03194 15.04393 15.04741 15.06741 15.07518 15.08179 15.11470 16.07687 19.36124 19.37010 19.38479 19.39874 19.40379 19.41580 19.44155 19.45522 19.48985 19.51082 19.53642 19.54821 19.60112 19.65043 19.67825 49.97735 50.00898 50.02464 50.03143 50.04328 50.04661 50.05349 50.07702 50.17419 66.99101 67.07374 67.08154 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 1.052704 -0.267348 -0.436959 -0.490633 0.236022 0.427088 0.349979 0.667048 0.236396 0.439227 0.410120 0.283543 0.314868 0.311306 0.312920 0.266385 0.368456 0.295202 0.537899 0.513801 0.417152 0.266208 -0.866702 -0.825380 -0.663208 -0.656774 -0.657366 -0.624590 -0.684421 -0.851470 -0.681474 -0.00000 -0.3417 -2.3893 -2.2954 3.3308 -56.9372 -84.6082 -88.1113 -7.0197 -4.5342 0.9817 19.6150 -8.0559 -11.5591 -7.0197 -4.5342 0.9817 -31.5887 -41.9841 -18.5215 -1.6634 -25.9339 -53.0876 17.6074 -10.5278 -3.4881 -0.9384 -1271.6225 -1419.1986 -943.1442 -116.4143 -23.4125 -70.7405 23.8491 -67.9443 -3.4100 -392.1403 -398.0525 -408.9760 -11.7942 -9.9198 36.6116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0432477 RMSD=7.792e-09 Dipole=0.3696115,-0.5680983,1.1215666 Quadrupole=11.6351115,-5.6931271,-5.9419843,5.6097249,-7.7194862,-2.779913 PG=C01 [X(B1F3H18O9)] 0 1.0719612845 -1.2317893174 0.6617707412 0 0.2278496372 -0.0963241831 0.6371350908 0 0.5083769858 -2.1837166007 1.5543005718 0 1.0338869899 -1.8227008519 -0.6603477817 0 2.961635598 -1.5570061416 1.2543761825 0 -0.7629438067 2.6964764118 -0.0222455141 0 -2.0604207397 -1.588183298 -0.5903796375 0 -1.2721099341 1.5769272337 -1.5198206952 0 -3.4040005807 1.3027847526 2.0642767249 0 -2.1740655749 2.0280873931 0.1208990684 0 -2.7554863018 0.0754649468 1.3621473825 0 -0.7683616926 -1.923310574 -1.3305210008 0 1.5340157282 2.6004439663 0.5263938837 0 0.5477787401 1.6994138078 1.2295286397 0 -1.2706382638 -1.8540765456 1.5704093631 0 -2.7145982199 -2.4073458506 1.7259743508 0 2.0910531117 0.9338342159 -1.7659288131 0 1.5700377168 -0.4932924981 -1.9693743347 0 -0.0147776364 0.7589996916 -2.3473459622 0 -1.3603995716 -0.0595425748 -1.987464878 0 2.9500318733 0.6738961052 0.2843084199 0 3.9401318543 1.7572124266 -0.2669206909 0 2.3959259619 -0.8173398145 1.0189219703 0 -1.5845765051 2.4768769578 -0.5255751501 0 -3.0737192378 0.9869148523 1.2188310944 0 -1.6555048116 -1.5555788199 -1.4753355702 0 0.6716944309 2.6254335019 0.9720870312 0 -2.2058325614 -1.6862187212 1.3416885666 0 1.5318756057 0.3947625112 -2.3591381337 0 -1.0232745517 0.8473157209 -2.2817085211 0 3.0129334716 1.5019152959 -0.2492813984