Gaussian 16 GINC-CIBELES2-067 LAMSABHI Optimization 9-agua-BF3/ CONF50 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:.3945,-1.1117,1.1786;.078,-.7775,-.1307;-.4219,-2.1755,1.6071;1.7421,-1.5594,1.2201;.3007,-.1271,2.9335;-1.2659,1.1283,1.4387;.1558,.6772,-2.7296;-.8553,2.4743,.0523;-3.4284,-2.0913,1.0408;-2.3138,1.1721,.2942;-1.9898,-2.3338,.5887;-1.3186,.7615,-2.2023;4.1228,-.3351,-.6581;2.7712,-.7883,-.0398;-2.8326,-.7781,-.6778;-3.706,.2358,-1.4771;2.4952,1.3884,.1469;1.5033,1.4272,1.3181;.7608,2.5388,-.1591;-.2589,2.1926,-1.4677;2.1037,-.3084,-2.2519;.9997,-1.3007,-2.5766;.2067,.0709,1.9993;-1.8353,1.7366,.9327;-2.8883,-2.1852,.2534;-.5811,1.3028,-2.5307;3.1786,-.1662,-.6686;-2.8317,.115,-1.1021;1.9457,1.999,.6688;-.1232,2.7891,-.6041;1.4106,-.4965,-2.9047; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124579/Gau-24084.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124579/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF50 #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/ CONF50 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 27 31 31 1.3878 1.4077 1.4206 1.4517 1.8763 1.8003 0.9596 1.8976 0.9748 0.9869 1.7271 1.5099 1.0324 0.9595 0.9774 1.8262 0.9704 0.972 1.9794 0.9593 0.9739 1.6882 0.9888 0.959 1.8838 0.9732 1.9961 0.9718 1.5429 1.0208 1.4231 1.0584 1.919 0.9705 0.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 3 26 4 27 23 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 13 14 14 17 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 11 12 14 17 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 14 24 25 28 27 29 29 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 21 17 21 21 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 109.6852 108.6477 107.9187 107.6401 111.6301 111.2789 112.5279 112.7591 162.6204 161.495 161.7482 164.7132 162.6951 157.4498 111.6909 112.7905 106.0569 118.594 114.1275 91.4128 103.2038 105.3545 102.6474 104.6339 112.9313 106.7171 106.3563 112.2037 105.5227 106.9898 119.8503 123.1817 95.5042 104.5403 102.4208 91.0977 101.2438 118.9928 122.285 116.0046 106.3065 104.2473 111.4266 102.4024 105.2016 104.8274 109.1832 108.5969 102.9159 103.7635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 26 24 24 25 29 26 27 26 24 24 25 29 26 27 7 8 10 15 19 20 21 7 8 10 15 19 20 21 31 30 28 28 30 30 31 31 30 28 28 30 30 31 1 2 1 1 2 1 2 1 2 1 1 2 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.6567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.6191 172.7045 178.3844 172.8838 175.6836 166.5873 178.9806 178.3565 191.3551 188.5457 172.8393 186.4248 184.7592 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 24 24 24 23 23 6 6 6 8 8 8 6 6 10 10 9 9 9 11 11 11 7 7 12 12 12 12 20 20 3 3 28 28 26 26 26 4 4 4 29 29 29 27 27 29 29 29 23 23 13 13 14 14 17 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 6 6 6 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 12 12 12 12 12 14 14 14 17 17 17 17 17 18 18 18 18 18 27 27 27 27 27 27 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 11 14 23 23 23 24 24 28 28 28 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 25 25 26 26 28 28 28 27 27 27 27 27 27 29 29 23 23 23 29 29 31 31 31 31 31 31 30 30 30 30 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 25 27 1 5 18 8 10 12 15 16 12 15 16 19 20 19 20 10 12 16 10 12 16 8 19 8 19 21 22 21 22 9 15 7 20 10 15 16 13 17 21 13 14 21 18 19 1 5 6 17 19 7 22 7 22 7 22 8 20 8 20 -21.1107 -139.1525 98.4524 29.9957 148.7052 -88.6831 172.613 36.0762 -62.4789 52.0116 -84.5252 176.9196 -68.2718 155.1915 56.6363 -80.7122 36.0742 -73.2706 153.4458 34.8169 -17.6368 89.6794 -93.4582 28.8857 147.5718 11.3974 133.7413 -107.5726 -15.5947 96.851 -123.3987 -10.953 52.7422 148.8897 -70.2677 -60.2767 35.8709 176.7134 -115.7902 -5.0657 -1.669 109.0555 -112.2999 -3.784 0.3287 108.8445 -43.4865 76.4396 133.9031 14.5451 -18.2213 -122.2725 105.0596 141.6488 18.1237 -86.2491 -135.8738 -22.6853 83.5447 22.587 -87.1491 54.7597 178.1495 -59.4645 -73.7723 42.443 -149.2312 105.5107 90.9051 -14.353 -6.9577 -112.2158 122.3384 12.7957 13.011 -96.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1112.8928748077 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= 1.36D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 35 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00063 0.00194 0.00228 0.00432 0.00483 0.00594 0.00733 0.00780 0.00936 0.01239 0.01286 0.01561 0.01717 0.01873 0.01962 0.02341 0.02441 0.02617 0.02673 0.03121 0.03298 0.03699 0.03707 0.03950 0.04215 0.04306 0.04334 0.04687 0.05027 0.05104 0.05322 0.05533 0.05589 0.05864 0.06088 0.06302 0.06446 0.06686 0.06787 0.06956 0.07336 0.07593 0.07745 0.07908 0.08226 0.08447 0.08775 0.09025 0.09261 0.09862 0.10293 0.10782 0.11056 0.11575 0.12402 0.12593 0.12892 0.13566 0.14387 0.14582 0.15364 0.16758 0.17417 0.19054 0.32300 0.36312 0.37682 0.39628 0.40251 0.42039 0.45217 0.46901 0.47780 0.47952 0.49848 0.50327 0.51303 0.51580 0.52049 0.52160 0.53379 0.55485 0.55608 0.55629 0.55673 0.59057 -2.01353580e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67756 2.67101 2.69308 2.75355 3.48079 3.36338 1.81849 3.53208 1.84865 1.86531 3.32379 2.90770 1.94378 1.81689 1.84689 3.52794 1.83944 1.84614 3.58504 1.81844 1.84666 3.27490 1.86735 1.81899 3.55730 1.84302 3.52418 1.84950 2.93274 1.93242 2.76098 1.98604 3.82575 1.83338 1.83075 1.89718 1.89289 1.87118 1.90232 1.95411 1.94449 1.86331 2.10637 2.84510 2.97044 2.85992 2.80777 2.79196 2.83542 1.94387 1.91829 1.86579 2.05509 2.04358 1.60646 1.81619 1.84331 1.81581 1.85152 2.20193 1.93459 1.84571 1.91167 1.84652 1.86294 2.16146 2.18313 1.69524 1.77062 1.70017 1.61559 1.80055 2.10591 2.05330 2.02730 1.85388 1.82672 2.02499 1.81281 1.81856 1.81244 1.89624 2.04956 1.66177 1.79039 2.88762 2.93155 3.03637 3.07653 3.00702 3.04905 2.61521 3.11222 3.11982 3.40514 3.22702 2.97757 3.24995 3.24534 -0.13647 -2.19650 1.92739 0.67479 2.73752 -1.38067 2.92822 0.61846 -1.10260 0.84897 -1.46079 3.10134 -1.28645 2.68697 0.96592 -1.20193 0.26465 -1.42819 2.60450 0.47081 -0.23323 1.67348 -1.65610 0.40093 2.53129 0.18924 2.24627 -1.90656 -0.22007 1.71978 -2.11600 -0.17615 1.60839 -2.95998 -0.60289 -0.62724 1.08757 -2.83852 -1.94561 -0.04802 0.01314 1.91072 -2.33095 -0.51059 -0.42181 1.39855 -1.71197 0.73280 2.07087 0.04359 -0.13738 -1.99284 2.06534 2.77606 0.53179 -1.19767 -2.42084 -0.40186 1.38870 0.39510 -1.59096 1.02742 -3.06220 -0.91915 -1.47698 0.65444 -2.44166 2.23742 1.82461 0.22050 0.12522 -1.47889 2.19816 0.32132 0.23993 -1.63692 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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0.00004 -0.00008 0.00012 0.00007 -0.00001 0.00029 0.00001 -0.00022 -0.00002 0.00005 0.00002 -0.00002 -0.00008 0.00000 -0.00006 0.00006 -0.00008 -0.00002 0.00017 -0.00003 0.00039 -0.00036 -0.00006 0.00015 -0.00004 -0.00008 -0.00012 0.00007 0.00044 -0.00016 0.00006 0.00002 0.00061 0.00008 0.00002 -0.00037 0.00007 -0.00014 0.00012 0.00016 -0.00007 -0.00037 -0.00031 0.00007 0.00017 0.00005 -0.00020 -0.00022 -0.00056 -0.00075 -0.00082 -0.00063 -0.00045 -0.00041 -0.00063 0.00011 0.00002 0.00004 0.00003 -0.00007 -0.00004 0.00027 0.00018 0.00020 0.00458 0.00176 -0.00056 -0.00053 -0.00065 0.00079 0.00066 0.00001 0.00022 -0.00020 0.00021 0.00043 0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00009 0.00041 0.00040 0.00003 0.00035 0.00034 -0.00024 -0.00039 -0.00029 -0.00044 -0.00003 0.00004 -0.00015 -0.00008 -0.00419 -0.00411 0.00160 0.00170 -0.00170 -0.00154 -0.00154 -0.00140 -0.00143 -0.00142 -0.00048 -0.00055 -0.00039 0.00099 0.00050 0.00035 0.00016 0.00032 -0.00056 -0.00033 0.00023 0.00023 0.00009 0.00009 0.00011 0.00011 0.00005 0.00003 -0.00015 -0.00017 2.67738 2.67122 2.69323 2.75355 3.48113 3.36346 1.81850 3.53199 1.84866 1.86535 3.32346 2.90757 1.94382 1.81690 1.84689 3.52814 1.83944 1.84616 3.58468 1.81845 1.84668 3.27551 1.86731 1.81902 3.55780 1.84301 3.52403 1.84953 2.93249 1.93248 2.76095 1.98606 3.82586 1.83339 1.83077 1.89723 1.89297 1.87130 1.90221 1.95402 1.94446 1.86346 2.10607 2.84497 2.97100 2.85953 2.80780 2.79200 2.83509 1.94374 1.91834 1.86571 2.05521 2.04365 1.60646 1.81649 1.84331 1.81558 1.85150 2.20199 1.93461 1.84569 1.91160 1.84652 1.86288 2.16151 2.18305 1.69522 1.77079 1.70015 1.61598 1.80020 2.10585 2.05345 2.02727 1.85380 1.82660 2.02505 1.81325 1.81840 1.81250 1.89626 2.05017 1.66186 1.79041 2.88725 2.93162 3.03623 3.07664 3.00718 3.04898 2.61485 3.11191 3.11989 3.40531 3.22707 2.97737 3.24973 3.24478 -0.13722 -2.19732 1.92676 0.67434 2.73712 -1.38130 2.92833 0.61848 -1.10255 0.84900 -1.46085 3.10130 -1.28618 2.68715 0.96612 -1.19735 0.26642 -1.42875 2.60397 0.47016 -0.23244 1.67414 -1.65609 0.40115 2.53109 0.18946 2.24670 -1.90655 -0.22006 1.71980 -2.11604 -0.17618 1.60849 -2.95957 -0.60249 -0.62721 1.08792 -2.83818 -1.94584 -0.04841 0.01285 1.91028 -2.33098 -0.51056 -0.42196 1.39846 -1.71616 0.72869 2.07247 0.04529 -0.13908 -1.99438 2.06381 2.77466 0.53036 -1.19909 -2.42133 -0.40241 1.38832 0.39609 -1.59045 1.02777 -3.06204 -0.91882 -1.47754 0.65410 -2.44143 2.23764 1.82470 0.22059 0.12533 -1.47879 2.19822 0.32135 0.23978 -1.63708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001518 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.981664e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 27 31 31 1.4169 1.4134 1.4251 1.4571 1.842 1.7798 0.9623 1.8691 0.9783 0.9871 1.7589 1.5387 1.0286 0.9615 0.9773 1.8669 0.9734 0.9769 1.8971 0.9623 0.9772 1.733 0.9882 0.9626 1.8824 0.9753 1.8649 0.9787 1.5519 1.0226 1.461 1.051 2.0245 0.9702 0.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 3 26 4 27 23 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 13 14 14 17 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 11 12 14 17 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 14 24 25 28 27 29 29 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 21 17 21 21 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.7001 108.4545 107.211 108.9951 111.9623 111.4114 106.7597 120.6859 163.0122 170.1934 163.8611 160.8732 159.9674 162.4576 111.3757 109.9101 106.9017 117.7478 117.0887 92.0437 104.0602 105.6136 104.0381 106.0841 126.1615 110.8438 105.7514 109.5308 105.7978 106.7385 123.8424 125.0839 97.1304 101.4488 97.4127 92.5668 103.1642 120.6599 117.6454 116.1559 106.2195 104.6634 116.0233 103.8663 104.1957 103.8453 108.6465 117.4313 95.2126 102.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 26 24 24 25 29 26 27 26 24 24 25 29 26 7 8 10 15 19 20 21 7 8 10 15 19 20 31 30 28 28 30 30 31 31 30 28 28 30 30 1 2 1 1 2 1 2 1 2 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.4484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9655 173.9711 176.2719 172.2893 174.6974 149.8407 178.3172 178.7526 195.1002 184.8946 170.6023 186.2083 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 24 24 24 23 23 6 6 6 8 8 8 6 6 10 10 9 9 9 11 11 11 7 7 12 12 12 12 20 20 3 3 28 28 26 26 26 4 4 4 29 29 29 27 27 29 29 29 23 23 13 13 14 14 17 17 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 6 6 6 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 12 12 12 12 12 14 14 14 17 17 17 17 17 18 18 18 18 18 27 27 27 27 27 27 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 11 14 23 23 23 24 24 28 28 28 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 25 25 26 26 28 28 28 27 27 27 27 27 27 29 29 23 23 23 29 29 31 31 31 31 31 31 30 30 30 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 25 27 1 5 18 8 10 12 15 16 12 15 16 19 20 19 20 10 12 16 10 12 16 8 19 8 19 21 22 21 22 9 15 7 20 10 15 16 13 17 21 13 14 21 18 19 1 5 6 17 19 7 22 7 22 7 22 8 20 8 -7.8189 -125.8504 110.4313 38.6625 156.8486 -79.1068 167.7747 35.4352 -63.1741 48.6427 -83.6968 177.6939 -73.7082 153.9523 55.3431 -68.8656 15.1636 -81.829 149.2267 26.9752 -13.3629 95.8833 -94.8873 22.9715 145.0321 10.8428 128.7016 -109.2378 -12.6089 98.5363 -121.238 -10.0928 92.1542 -169.5944 -34.5428 -35.938 62.3134 -162.6351 -111.475 -2.7515 0.7529 109.4764 -133.5536 -29.2549 -24.1678 80.131 -98.0887 41.9864 118.6521 2.4975 -7.8715 -114.1814 118.3355 159.0564 30.4692 -68.6214 -138.7042 -23.0249 79.5668 22.6376 -91.155 58.8668 -175.451 -52.6632 -84.6248 37.4964 -139.8968 128.1945 104.5426 12.6339 7.1744 -84.7343 125.9455 18.4102 13.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0348185793 0 0 0 0 0 0 0 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:.3945,-1.1117,1.1786;.078,-.7775,-.1307;-.4218,-2.1755,1.607;1.7421,-1.5594,1.2201;.3007,-.1271,2.9335;-1.2659,1.1283,1.4387;.1558,.6772,-2.7297;-.8553,2.4743,.0523;-3.4284,-2.0913,1.0408;-2.3138,1.1721,.2942;-1.9898,-2.3338,.5887;-1.3186,.7615,-2.2023;4.1229,-.3351,-.6581;2.7712,-.7883,-.0398;-2.8326,-.7781,-.6778;-3.706,.2358,-1.4771;2.4951,1.3884,.1469;1.5033,1.4272,1.3181;.7608,2.5388,-.1591;-.2589,2.1926,-1.4677;2.1037,-.3083,-2.2519;.9997,-1.3006,-2.5765;.2067,.0709,1.9993;-1.8353,1.7365,.9327;-2.8883,-2.1852,.2534;-.5811,1.3028,-2.5307;3.1786,-.1662,-.6686;-2.8317,.1151,-1.1021;1.9457,1.999,.6688;-.1232,2.7891,-.6041;1.4106,-.4965,-2.9047; 0.000000 1.387825 0.000000 1.407717 2.285590 0.000000 1.420614 2.281450 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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:.2192,-1.6673,.3673;-.1903,-.5987,-.4683;-.7585,-2.6865,.3114;1.4529,-2.1803,-.1283;.4606,-1.8321,2.3637;-.9282,.1802,2.0231;.0669,2.0989,-1.7711;-.369,2.0713,1.6145;-3.7123,-2.1173,-.8359;-2.0362,.9916,1.2876;-2.1833,-2.0044,-.6359;-1.3455,2.1086,-1.095;4.0914,-.5361,-1.1996;2.6988,-1.0847,-.7727;-2.8749,.1567,-.6876;-3.676,1.4864,-.5319;2.7494,.6668,.6002;1.7311,.1427,1.6398;1.199,2.048,1.2138;.0534,2.6896,.1587;1.9161,.6883,-2.2159;.5266,.0969,-2.1208;.3691,-1.1291,1.713;-1.416,1.028,2.0421;-2.9583,-1.5451,-1.0046;-.5228,2.6282,-1.1825;3.1959,-.2673,-.9719;-2.8015,1.1026,-.4115;2.26,.931,1.4014;.363,2.6345,1.1616;1.0105,.8266,-2.5355; 0.4961640 0.4687750 0.3725165 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= 1.48D-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 -4.19774945e-01 -4.07624267e-01 3.17118223e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.001368780 -0.001477573 0.006002858 -0.003287921 0.003674220 -0.013268487 -0.007183917 -0.005748533 0.002034148 0.008835466 0.000019922 -0.001226408 0.000089843 -0.001075371 0.002131645 0.002677147 -0.002722299 0.001957123 0.000772768 -0.000936024 -0.000726250 0.001434670 0.000450187 -0.001063628 -0.002113148 -0.000934237 0.002850626 -0.001172693 -0.000905889 -0.000738490 0.003974296 -0.000825411 0.002529126 -0.002369789 -0.002036940 0.001436458 0.003089434 -0.001022147 0.000131350 -0.001450279 -0.003419915 0.003657220 -0.000405354 -0.001235981 -0.000150728 -0.003273611 0.000259162 -0.001866039 0.002077123 -0.001299142 -0.000946961 -0.002295770 -0.003467820 0.002709521 -0.000716223 0.000478281 -0.000738592 0.000489235 0.001242421 0.002211075 0.002895511 -0.000036354 0.002853624 -0.001099993 -0.003045078 0.001406155 -0.000162436 0.008173682 0.000233271 -0.001606874 0.001506009 0.000512998 0.000376635 0.000312392 -0.003115038 -0.001144552 0.000625776 -0.002125114 -0.002881634 0.003418589 -0.002653448 0.004008943 0.003382879 -0.000691030 0.000431549 0.002054920 -0.000314540 -0.000228394 0.002255142 -0.000383847 -0.001128812 0.002335134 -0.002648601 0.013268487 0.002892708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99565645735 -1012.99565678260 -0.000000325246 -1012.99565677326 0.000000009344 -1012.99565679620 -0.000000022943 -1012.99565679628 -0.000000000076 -1012.99565679638 -0.000000000103 -1012.99565680 6 1.009880363888e+03 -4.641407808644e+03 1.498843389561e+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) PT32162.500S Wed Mar 13 18:04:06 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 0.858285 -0.401222 -0.393765 -0.396057 0.282006 0.318884 0.447241 0.402733 0.265772 0.347670 0.325605 0.341232 0.308669 0.303302 0.443526 0.302672 0.365164 0.312307 0.452967 0.512772 0.367705 0.250351 -0.776225 -0.583920 -0.597067 -0.714077 -0.679524 -0.782625 -0.627291 -0.661604 -0.595485 -0.00000 -24.65269 -24.65135 -24.65026 -19.17911 -19.16256 -19.15571 -19.14830 -19.13979 -19.13979 -19.13814 -19.13533 -19.12695 -6.86467 -1.20801 -1.16424 -1.16310 -1.08787 -1.05219 -1.04833 -1.03447 -1.03393 -1.02878 -1.02593 -1.01734 -1.01214 -0.59111 -0.58619 -0.57776 -0.57318 -0.56982 -0.56078 -0.55481 -0.55082 -0.54645 -0.53525 -0.53255 -0.51202 -0.50459 -0.45962 -0.44889 -0.44526 -0.43643 -0.43025 -0.42679 -0.41974 -0.41412 -0.41212 -0.40339 -0.39688 -0.39194 -0.38844 -0.37789 -0.37138 -0.35504 -0.35429 -0.34062 -0.33898 -0.33760 -0.33609 -0.33572 -0.32001 -0.02121 -0.00444 0.00795 0.02316 0.04510 0.04980 0.07024 0.07313 0.07585 0.09085 0.10213 0.10697 0.11503 0.11860 0.12905 0.13086 0.13570 0.14226 0.14696 0.15218 0.15549 0.16587 0.17281 0.17456 0.18041 0.18379 0.19380 0.19727 0.20109 0.20582 0.21074 0.21531 0.21946 0.22335 0.22795 0.23082 0.23422 0.23763 0.24157 0.24763 0.25262 0.25730 0.26662 0.26863 0.27356 0.27535 0.27967 0.28554 0.29234 0.29860 0.30054 0.30302 0.31540 0.32416 0.32902 0.33155 0.34256 0.35812 0.36752 0.37688 0.38384 0.39806 0.41032 0.41930 0.43915 0.44521 0.45108 0.46545 0.46949 0.48046 0.48730 0.49748 0.50100 0.50601 0.51063 0.51833 0.52366 0.53735 0.54519 0.55566 0.56498 0.57845 0.59204 0.59570 0.60080 0.60767 0.61100 0.61878 0.62723 0.63987 0.64179 0.65542 0.66720 0.67747 0.69389 0.77970 0.92609 0.93144 0.94291 0.95714 0.96302 0.96536 0.96998 0.98081 0.98633 0.99589 1.00326 1.01097 1.02420 1.03430 1.04010 1.04222 1.04625 1.05212 1.05813 1.07310 1.07419 1.08199 1.09392 1.10122 1.10948 1.11521 1.12720 1.14998 1.19765 1.21079 1.23315 1.23637 1.25276 1.26847 1.27569 1.28522 1.28551 1.30267 1.31531 1.32780 1.33121 1.34178 1.35290 1.36385 1.37715 1.37930 1.38818 1.39610 1.41007 1.41740 1.43829 1.44673 1.46304 1.47120 1.48100 1.48476 1.49772 1.50447 1.51130 1.53432 1.54021 1.55340 1.56513 1.57496 1.57667 1.58897 1.60167 1.61516 1.63129 1.64748 1.65954 1.66803 1.67776 1.68946 1.70229 1.72032 1.73180 1.74346 1.75368 1.78505 1.78855 1.80992 1.82276 1.83675 1.87049 1.96306 1.99036 2.01126 2.02012 2.02763 2.05562 2.10691 2.14279 2.15559 2.17950 2.19269 2.20092 2.24199 2.25586 2.25980 2.28278 2.30663 2.30987 2.34102 2.35440 2.38143 2.39682 2.41608 2.43800 2.45173 2.45787 2.48777 2.52934 2.57433 2.62520 2.62757 2.66979 2.67370 2.69112 2.69952 2.71648 2.72680 2.76517 2.79708 2.81169 2.82400 2.84333 2.94838 3.04137 3.06217 3.07615 3.10234 3.10444 3.11134 3.11333 3.12038 3.12742 3.13496 3.13724 3.13965 3.15219 3.17310 3.17896 3.19601 3.22495 3.28859 3.29087 3.29761 3.30271 3.30893 3.32865 3.33694 3.35297 3.36708 3.49320 3.51674 3.66629 3.67026 3.68719 3.69249 3.70296 3.71197 3.73730 3.78315 3.80490 3.81275 3.82233 3.83409 3.84494 3.86398 3.87064 3.88141 3.88546 3.89051 3.89841 3.90413 3.91502 3.92656 3.93816 3.94326 3.95714 3.97105 4.09049 4.22091 4.23767 4.35605 4.64795 4.68283 4.95112 4.96807 4.99015 4.99739 5.00372 5.01859 5.03511 5.10362 5.21287 5.31927 5.36112 5.37736 5.39239 5.40827 5.42472 5.46453 5.48336 5.56213 5.62082 5.63219 5.64494 5.65150 5.67080 5.67290 5.70742 5.73894 5.77217 6.33649 6.36456 6.40908 6.42089 6.48820 6.52849 6.58452 6.65025 6.66577 14.55806 49.86426 49.88029 49.88626 49.90114 49.90185 49.92185 49.93678 49.94451 49.97276 66.83590 66.84357 66.86243 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 0.831184 -0.426968 -0.338016 -0.399384 0.287246 0.317294 0.396928 0.403582 0.281268 0.336152 0.308961 0.335659 0.310779 0.301846 0.428682 0.303566 0.367820 0.322702 0.445373 0.493333 0.331579 0.258411 -0.763759 -0.577766 -0.613564 -0.667277 -0.680454 -0.756081 -0.640394 -0.627982 -0.570717 -0.00000 -4.01341218e-01 -6.37824706e-01 1.97343808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0201 -1.6212 0.5016 1.9800 -52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855 24.9120 -12.3128 -12.5992 -1.7582 -1.3504 -3.0855 -26.2714 -25.3255 22.2108 -18.4597 -21.3494 -43.6931 9.2228 -33.6683 5.3881 -0.3922 -980.8897 -1567.2954 -1005.8181 -38.3577 -68.4795 35.6535 3.7745 25.0296 -32.9476 -407.6034 -447.9842 -397.3760 -4.3567 4.8213 -20.0712 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9956568 5.993E-9 1.572E-5 18.2574068,-11.1541121,-7.1032947,3.2091165,0.5480509,-0.756458 C01 [X(B1F3H18O9)] -0.341202 -0.4603886 0.5276962 -0.000003267 0.000021593 0.000024727 -0.000003975 -0.000006371 -0.000003028 0.000019009 -0.000007432 -0.000011882 0.000020633 0.000007914 0.000014642 0.000006443 -0.000025421 0.000004170 0.000005407 -0.000021122 -0.000011647 0.000009386 -0.000001109 -0.000009638 -0.000019694 -0.000014975 0.000025419 0.000003307 -0.000004317 0.000002294 -0.000001028 0.000010600 0.000015198 -0.000037142 0.000007235 0.000010553 0.000007484 -0.000041299 -0.000003665 0.000001856 -0.000002772 0.000002511 -0.000002930 -0.000036638 -0.000007441 0.000011154 0.000004738 -0.000016899 0.000001004 -0.000000365 -0.000006830 -0.000010694 0.000013680 -0.000013838 0.000016651 -0.000027574 0.000017858 0.000023037 -0.000008645 0.000008124 -0.000010720 -0.000018203 -0.000024916 0.000012762 -0.000018881 -0.000000796 0.000004337 -0.000007432 -0.000001271 -0.000010465 0.000046646 -0.000019162 0.000008812 0.000014597 -0.000008945 0.000014041 -0.000003660 -0.000003860 -0.000014975 0.000019180 0.000012445 -0.000005238 0.000021181 0.000003661 -0.000011921 0.000014729 0.000014194 -0.000024588 0.000012655 -0.000003707 0.000008286 0.000012237 -0.000011982 -0.000016972 0.000039230 0.000003713 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:.365,-1.0674,1.222;-.0757,-.7626,-.0896;-.4716,-2.0721,1.7592;1.698,-1.5657,1.1456;.405,-.0051,2.937;-1.1692,1.1831,1.4523;-.0027,.6818,-2.7257;-.7992,2.5486,.019;-3.3292,-2.7566,.4437;-2.2794,1.2277,.3604;-1.8558,-2.3044,.5665;-1.4715,.8534,-2.2104;4.2217,-.4461,-.6405;2.8666,-.8619,.0024;-2.7914,-.7178,-.7597;-3.7582,.3064,-1.431;2.5569,1.341,.082;1.5013,1.3595,1.2124;.7946,2.5507,-.2629;-.2975,2.2686,-1.5139;2.0395,-.4056,-2.2217;.7288,-1.0472,-1.8217;.3016,.1657,1.9957;-1.7541,1.7933,.9599;-2.6353,-2.2753,-.0158;-.7123,1.3506,-2.5721;3.281,-.2437,-.6308;-2.8624,.21,-1.0921;1.9548,1.937,.5653;-.0949,2.8547,-.6654;1.1642,-.6258,-2.5777; Gaussian 16 GINC-CIBELES2-067 LAMSABHI Optimization 9-agua-BF3/ CONF50 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:.365,-1.0674,1.222;-.0757,-.7626,-.0896;-.4716,-2.0721,1.7592;1.698,-1.5657,1.1456;.405,-.0051,2.937;-1.1692,1.1831,1.4523;-.0027,.6818,-2.7257;-.7992,2.5486,.019;-3.3292,-2.7566,.4437;-2.2794,1.2277,.3604;-1.8558,-2.3044,.5665;-1.4715,.8534,-2.2104;4.2217,-.4461,-.6405;2.8666,-.8619,.0024;-2.7914,-.7178,-.7597;-3.7582,.3064,-1.431;2.5569,1.341,.082;1.5013,1.3595,1.2124;.7946,2.5507,-.2629;-.2975,2.2686,-1.5139;2.0395,-.4056,-2.2217;.7288,-1.0472,-1.8217;.3016,.1657,1.9957;-1.7541,1.7933,.9599;-2.6353,-2.2753,-.0158;-.7123,1.3506,-2.5721;3.281,-.2437,-.6308;-2.8624,.21,-1.0921;1.9548,1.937,.5653;-.0949,2.8547,-.6654;1.1642,-.6258,-2.5777; Optimization 9-agua-BF3/ CONF50 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/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 27 31 31 1.4169 1.4134 1.4251 1.4571 1.842 1.7798 0.9623 1.8691 0.9783 0.9871 1.7589 1.5387 1.0286 0.9615 0.9773 1.8669 0.9734 0.9769 1.8971 0.9623 0.9772 1.733 0.9882 0.9626 1.8824 0.9753 1.8649 0.9787 1.5519 1.0226 1.461 1.051 2.0245 0.9702 0.9688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 3 26 4 27 23 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 13 14 14 17 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 11 12 14 17 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 14 24 25 28 27 29 29 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 21 17 21 21 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.7001 108.4545 107.211 108.9951 111.9623 111.4114 106.7597 120.6859 163.0122 170.1934 163.8611 160.8732 159.9674 162.4576 111.3757 109.9101 106.9017 117.7478 117.0887 92.0437 104.0602 105.6136 104.0381 106.0841 126.1615 110.8438 105.7514 109.5308 105.7978 106.7385 123.8424 125.0839 97.1304 101.4488 97.4127 92.5668 103.1642 120.6599 117.6454 116.1559 106.2195 104.6634 116.0233 103.8663 104.1957 103.8453 108.6465 117.4313 95.2126 102.582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 26 24 24 25 29 26 27 26 24 24 25 29 26 27 7 8 10 15 19 20 21 7 8 10 15 19 20 21 31 30 28 28 30 30 31 31 30 28 28 30 30 31 1 2 1 1 2 1 2 1 2 1 1 2 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.4484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9655 173.9711 176.2719 172.2893 174.6974 149.8407 178.3172 178.7526 195.1002 184.8946 170.6023 186.2083 185.9442 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 24 24 24 23 23 6 6 6 8 8 8 6 6 10 10 9 9 9 11 11 11 7 7 12 12 12 12 20 20 3 3 28 28 26 26 26 4 4 4 29 29 29 27 27 29 29 29 23 23 13 13 14 14 17 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 6 6 6 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 12 12 12 12 12 14 14 14 17 17 17 17 17 18 18 18 18 18 27 27 27 27 27 27 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 11 14 23 23 23 24 24 28 28 28 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 25 25 26 26 28 28 28 27 27 27 27 27 27 29 29 23 23 23 29 29 31 31 31 31 31 31 30 30 30 30 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 25 27 1 5 18 8 10 12 15 16 12 15 16 19 20 19 20 10 12 16 10 12 16 8 19 8 19 21 22 21 22 9 15 7 20 10 15 16 13 17 21 13 14 21 18 19 1 5 6 17 19 7 22 7 22 7 22 8 20 8 20 -7.8189 -125.8504 110.4313 38.6625 156.8486 -79.1068 167.7747 35.4352 -63.1741 48.6427 -83.6968 177.6939 -73.7082 153.9523 55.3431 -68.8656 15.1636 -81.829 149.2267 26.9752 -13.3629 95.8833 -94.8873 22.9715 145.0321 10.8428 128.7016 -109.2378 -12.6089 98.5363 -121.238 -10.0928 92.1542 -169.5944 -34.5428 -35.938 62.3134 -162.6351 -111.475 -2.7515 0.7529 109.4764 -133.5536 -29.2549 -24.1678 80.131 -98.0887 41.9864 118.6521 2.4975 -7.8715 -114.1814 118.3355 159.0564 30.4692 -68.6214 -138.7042 -23.0249 79.5668 22.6376 -91.155 58.8668 -175.451 -52.6632 -84.6248 37.4964 -139.8968 128.1945 104.5426 12.6339 7.1744 -84.7343 125.9455 18.4102 13.7469 -93.7885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00027 0.00042 0.00046 0.00049 0.00052 0.00094 0.00159 0.00237 0.00291 0.00299 0.00397 0.00404 0.00486 0.00493 0.00506 0.00564 0.00585 0.00651 0.00710 0.00792 0.00841 0.00895 0.00983 0.01053 0.01063 0.01094 0.01149 0.01188 0.01266 0.01367 0.01433 0.01478 0.01559 0.01667 0.01762 0.01811 0.01874 0.01982 0.02078 0.02182 0.02379 0.02477 0.02533 0.02732 0.03121 0.03311 0.03478 0.03858 0.03976 0.04215 0.04782 0.05113 0.05235 0.05345 0.05943 0.06154 0.06351 0.06667 0.07254 0.07823 0.08219 0.10690 0.12489 0.14266 0.23139 0.23260 0.25409 0.27768 0.28540 0.31907 0.37298 0.40688 0.42447 0.43074 0.44375 0.45545 0.46966 0.47088 0.47999 0.49109 0.49980 0.51110 0.53746 0.53821 0.53966 0.54248 Angle between quadratic step and forces= 76.30 degrees. 1 2 3 0.00105424 0.00000456 0.00000000 0.00001581 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67756 2.67101 2.69308 2.75355 3.48079 3.36338 1.81849 3.53208 1.84865 1.86531 3.32379 2.90770 1.94378 1.81689 1.84689 3.52794 1.83944 1.84614 3.58504 1.81844 1.84666 3.27490 1.86735 1.81899 3.55730 1.84302 3.52418 1.84950 2.93274 1.93242 2.76098 1.98604 3.82575 1.83338 1.83075 1.89718 1.89289 1.87118 1.90232 1.95411 1.94449 1.86331 2.10637 2.84510 2.97044 2.85992 2.80777 2.79196 2.83542 1.94387 1.91829 1.86579 2.05509 2.04358 1.60646 1.81619 1.84331 1.81581 1.85152 2.20193 1.93459 1.84571 1.91167 1.84652 1.86294 2.16146 2.18313 1.69524 1.77062 1.70017 1.61559 1.80055 2.10591 2.05330 2.02730 1.85388 1.82672 2.02499 1.81281 1.81856 1.81244 1.89624 2.04956 1.66177 1.79039 2.88762 2.93155 3.03637 3.07653 3.00702 3.04905 2.61521 3.11222 3.11982 3.40514 3.22702 2.97757 3.24995 3.24534 -0.13647 -2.19650 1.92739 0.67479 2.73752 -1.38067 2.92822 0.61846 -1.10260 0.84897 -1.46079 3.10134 -1.28645 2.68697 0.96592 -1.20193 0.26465 -1.42819 2.60450 0.47081 -0.23323 1.67348 -1.65610 0.40093 2.53129 0.18924 2.24627 -1.90656 -0.22007 1.71978 -2.11600 -0.17615 1.60839 -2.95998 -0.60289 -0.62724 1.08757 -2.83852 -1.94561 -0.04802 0.01314 1.91072 -2.33095 -0.51059 -0.42181 1.39855 -1.71197 0.73280 2.07087 0.04359 -0.13738 -1.99284 2.06534 2.77606 0.53179 -1.19767 -2.42084 -0.40186 1.38870 0.39510 -1.59096 1.02742 -3.06220 -0.91915 -1.47698 0.65444 -2.44166 2.23742 1.82461 0.22050 0.12522 -1.47889 2.19816 0.32132 0.23993 -1.63692 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 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3.24950 3.24461 -0.13901 -2.19917 1.92490 0.67199 2.73474 -1.38353 2.92873 0.61858 -1.10309 0.84948 -1.46067 3.10085 -1.28583 2.68721 0.96554 -1.18942 0.27227 -1.43206 2.60050 0.46600 -0.22788 1.67863 -1.65464 0.40122 2.53255 0.19012 2.24598 -1.90588 -0.22117 1.71900 -2.11709 -0.17692 1.61073 -2.95674 -0.60150 -0.62653 1.08918 -2.83877 -1.94715 -0.04941 0.01151 1.90924 -2.33085 -0.51031 -0.42212 1.39841 -1.72552 0.72101 2.07928 0.05276 -0.14594 -2.00183 2.05829 2.76957 0.52556 -1.20306 -2.41785 -0.39889 1.39222 0.39319 -1.59341 1.03204 -3.05902 -0.91514 -1.48074 0.65058 -2.44116 2.23826 1.82419 0.22042 0.12453 -1.47924 2.19874 0.32154 0.24011 -1.63709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.003126 0.001056 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.982593e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1119.7238338940 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) -0.0354354957 0.000000 1.416901 0.000000 1.413440 2.299917 0.000000 1.425115 2.305851 2.310852 0.000000 2.017764 3.156825 2.535386 2.704878 0.000000 2.733433 2.712719 3.343217 3.983796 2.468680 0.000000 4.333563 3.006772 5.283785 4.788628 5.718811 4.366665 0.000000 3.984779 3.391069 4.948403 4.942948 4.060359 2.013935 3.413620 0.000000 4.136003 3.853001 3.219508 5.213833 5.266116 4.604787 5.738781 5.892943 0.000000 3.605968 3.003308 4.014187 4.923344 3.919832 1.557829 3.873640 2.013029 4.121146 0.000000 2.625280 2.444651 1.841956 3.675719 4.002251 3.663186 4.815591 4.996819 1.546105 3.563408 0.000000 4.340935 3.009505 5.031484 5.211556 5.545653 3.689913 1.565978 2.880304 4.850481 2.720594 4.222567 0.000000 4.327697 4.344151 5.516270 3.288261 5.249756 6.007958 4.844181 5.883227 7.970602 6.787286 6.468880 6.046953 0.000000 2.790624 2.945451 3.961587 1.779823 3.924995 4.751001 4.249564 5.007023 6.494043 5.565602 4.969916 5.163116 1.556457 0.000000 3.743336 2.797466 3.682477 4.950145 4.938752 3.337406 3.687927 3.904512 2.427762 2.302622 2.269637 2.513006 7.019368 5.710902 0.000000 5.091827 4.062314 5.161045 6.317723 6.042263 3.973011 3.990083 3.985686 3.616688 2.498927 3.798038 2.477008 8.054170 6.878032 1.560242 0.000000 3.450254 3.374193 4.861433 3.212094 3.820135 3.973182 3.856089 3.567286 7.181024 4.845582 5.744172 4.660552 2.546991 2.226027 5.792351 6.575677 0.000000 2.679770 2.947110 3.995880 2.932558 2.457309 2.687013 4.269627 2.851347 6.392712 3.877698 5.011152 4.561665 3.754179 2.874555 5.160578 5.979812 1.546715 0.000000 3.934441 3.430024 5.202079 4.443425 4.113736 2.944223 3.192792 1.618522 6.758101 3.404100 5.593220 3.436410 4.568132 4.001166 4.877431 5.208553 2.165139 2.023469 0.000000 4.365036 3.356495 5.439247 5.075145 5.047210 3.276685 2.018231 1.637052 6.186779 2.919619 5.260118 1.966275 5.343758 4.702267 3.963224 3.979110 3.399285 3.390391 1.684477 0.000000 3.885988 3.024441 4.992982 3.577852 5.426254 5.130089 2.367943 4.669733 6.438490 5.290306 5.152889 3.729890 2.695189 2.416386 5.056867 5.894485 2.936928 3.898487 3.758512 3.621344 0.000000 3.065476 1.930929 3.913363 3.164369 4.882259 4.392698 2.083703 4.318900 4.951978 4.357289 3.736894 2.933350 3.735885 2.816334 3.691636 4.702992 3.559396 3.948984 3.921571 3.484625 1.513044 0.000000 1.457118 2.313567 2.379397 2.381237 0.962305 1.869097 4.759250 3.285907 4.912367 3.234736 3.577534 4.616027 4.763476 3.407119 4.235518 5.314472 3.182696 1.864915 3.321422 4.135017 4.597041 4.028164 0.000000 3.569764 3.232786 4.150324 4.820205 3.435894 0.978263 4.229199 1.538690 4.842408 0.977330 4.117821 3.318704 6.579213 5.414609 3.215412 3.455906 4.422639 3.293841 2.926512 2.909827 5.417451 4.687261 2.819201 0.000000 3.463110 2.974047 2.806025 4.542035 4.807984 4.033009 4.797738 5.161635 0.961454 3.541065 0.973389 3.994847 7.124227 5.680548 1.733004 3.150959 6.328154 5.641923 5.925764 5.325065 5.496787 4.010830 4.316246 4.275717 0.000000 4.626319 3.321662 5.525654 5.304305 5.782470 4.053731 0.987080 2.856016 5.728186 3.327196 4.951465 0.976938 5.594963 4.932740 3.447544 3.416100 4.210959 4.384328 3.007279 1.461046 3.283194 2.896401 4.826651 3.708925 4.835187 0.000000 3.551682 3.439458 4.810096 2.721984 4.588844 5.116555 4.003503 4.986689 7.152931 5.836539 5.662772 5.126873 0.962276 0.977209 6.092240 7.105841 1.882441 3.022396 3.758422 4.460639 2.024500 2.928737 3.992836 5.659654 6.285551 4.717718 0.000000 4.171738 3.117125 4.365105 5.381258 5.191955 3.207475 3.327021 3.310671 3.373046 1.866905 3.175910 1.897121 7.128744 5.930306 0.988158 0.962570 5.659179 5.066911 4.420399 3.315776 5.067873 3.874253 4.421234 2.818806 2.717828 2.848532 6.177385 0.000000 3.461951 3.440881 4.835843 3.559663 3.434919 3.333858 4.029634 2.873520 7.068616 4.298078 5.701780 4.540725 3.503046 2.997010 5.597342 6.267552 0.975287 0.978716 1.551938 3.083199 3.641724 4.013210 2.813622 3.732624 6.256977 4.159413 2.818591 5.379122 0.000000 4.376820 3.662838 5.503939 5.102317 4.626603 2.903920 2.995785 1.028602 6.570914 2.910487 5.588759 2.878761 5.434018 4.798925 4.476908 4.527613 3.143537 2.882561 1.022593 1.050968 4.196109 4.152110 3.803784 2.553570 5.761213 2.505828 4.582318 3.851652 2.560879 0.000000 3.907865 2.783272 4.855506 3.876995 5.601213 4.995769 1.758875 4.546966 5.818927 4.891432 4.671585 3.044654 3.623982 3.100091 4.354326 5.139456 3.589129 4.291803 3.947790 3.412639 0.970183 0.968791 4.720818 5.184873 4.870311 2.725355 2.901229 4.372557 4.131715 4.166073 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:.2192,-1.6673,.3673;-.1903,-.5987,-.4683;-.7585,-2.6865,.3114;1.4529,-2.1803,-.1283;.4606,-1.8321,2.3637;-.9282,.1802,2.0231;.0669,2.0989,-1.7711;-.369,2.0713,1.6145;-3.7123,-2.1173,-.8359;-2.0362,.9916,1.2876;-2.1833,-2.0044,-.6359;-1.3455,2.1086,-1.095;4.0914,-.5361,-1.1996;2.6988,-1.0847,-.7727;-2.8749,.1567,-.6876;-3.676,1.4864,-.5319;2.7494,.6668,.6002;1.7311,.1427,1.6398;1.199,2.048,1.2138;.0534,2.6896,.1587;1.9161,.6883,-2.2159;.5266,.0969,-2.1208;.3691,-1.1291,1.713;-1.416,1.028,2.0421;-2.9583,-1.5451,-1.0046;-.5228,2.6282,-1.1825;3.1959,-.2673,-.9719;-2.8015,1.1026,-.4115;2.26,.931,1.4014;.363,2.6345,1.1616;1.0105,.8266,-2.5355; 0.4961640 0.4687750 0.3725165 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= 1.48D-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 -1012.99565679636 -1012.99565680 1 1.009880357327e+03 -4.641407799825e+03 1.498843387303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.42% 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= 4.50D+01 1.29D+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= 3.16D+00 1.93D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.48D-02 1.33D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.65D-05 9.71D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-07 3.24D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.55D-10 8.11D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.18D-13 2.90D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.37D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.932 -0.651 91.750 -0.229 -1.155 87.826 115.705 -0.388 110.209 -0.585 -2.648 105.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10234.300S Wed Mar 13 18:25:48 2024 -24.65269 -24.65135 -24.65026 -19.17911 -19.16256 -19.15571 -19.14830 -19.13979 -19.13979 -19.13814 -19.13533 -19.12695 -6.86467 -1.20801 -1.16424 -1.16310 -1.08787 -1.05219 -1.04833 -1.03447 -1.03393 -1.02878 -1.02593 -1.01734 -1.01214 -0.59111 -0.58619 -0.57776 -0.57318 -0.56982 -0.56078 -0.55481 -0.55082 -0.54645 -0.53525 -0.53255 -0.51202 -0.50459 -0.45962 -0.44889 -0.44526 -0.43643 -0.43025 -0.42679 -0.41974 -0.41412 -0.41212 -0.40339 -0.39688 -0.39194 -0.38844 -0.37789 -0.37138 -0.35504 -0.35429 -0.34062 -0.33898 -0.33760 -0.33609 -0.33572 -0.32001 -0.02121 -0.00444 0.00795 0.02316 0.04510 0.04980 0.07024 0.07313 0.07585 0.09085 0.10213 0.10697 0.11503 0.11860 0.12905 0.13086 0.13570 0.14226 0.14696 0.15218 0.15549 0.16587 0.17281 0.17456 0.18041 0.18379 0.19380 0.19727 0.20109 0.20582 0.21074 0.21531 0.21946 0.22335 0.22795 0.23082 0.23422 0.23763 0.24157 0.24763 0.25262 0.25730 0.26662 0.26863 0.27356 0.27535 0.27967 0.28554 0.29234 0.29860 0.30054 0.30302 0.31540 0.32416 0.32902 0.33155 0.34256 0.35812 0.36752 0.37688 0.38384 0.39806 0.41032 0.41930 0.43915 0.44521 0.45108 0.46545 0.46949 0.48046 0.48730 0.49748 0.50100 0.50601 0.51063 0.51833 0.52366 0.53735 0.54519 0.55566 0.56498 0.57845 0.59204 0.59570 0.60080 0.60767 0.61100 0.61878 0.62723 0.63987 0.64179 0.65542 0.66720 0.67747 0.69389 0.77970 0.92609 0.93144 0.94291 0.95714 0.96302 0.96536 0.96998 0.98081 0.98633 0.99589 1.00326 1.01097 1.02420 1.03430 1.04010 1.04222 1.04625 1.05212 1.05813 1.07310 1.07419 1.08199 1.09392 1.10122 1.10948 1.11521 1.12720 1.14998 1.19765 1.21079 1.23315 1.23637 1.25276 1.26847 1.27569 1.28522 1.28551 1.30267 1.31531 1.32780 1.33121 1.34178 1.35290 1.36385 1.37715 1.37930 1.38818 1.39610 1.41007 1.41740 1.43829 1.44673 1.46304 1.47120 1.48100 1.48476 1.49772 1.50447 1.51130 1.53432 1.54021 1.55340 1.56513 1.57496 1.57667 1.58897 1.60167 1.61516 1.63129 1.64748 1.65954 1.66803 1.67776 1.68946 1.70229 1.72032 1.73180 1.74346 1.75368 1.78505 1.78855 1.80992 1.82276 1.83675 1.87049 1.96306 1.99036 2.01126 2.02012 2.02763 2.05562 2.10691 2.14279 2.15559 2.17951 2.19269 2.20092 2.24199 2.25586 2.25980 2.28278 2.30663 2.30987 2.34102 2.35440 2.38143 2.39682 2.41608 2.43800 2.45173 2.45787 2.48777 2.52934 2.57433 2.62520 2.62757 2.66979 2.67370 2.69112 2.69952 2.71648 2.72680 2.76517 2.79708 2.81169 2.82400 2.84333 2.94839 3.04137 3.06217 3.07615 3.10234 3.10444 3.11134 3.11333 3.12038 3.12742 3.13496 3.13724 3.13965 3.15219 3.17310 3.17896 3.19601 3.22495 3.28859 3.29087 3.29761 3.30271 3.30893 3.32865 3.33694 3.35297 3.36708 3.49320 3.51674 3.66629 3.67026 3.68719 3.69249 3.70296 3.71197 3.73730 3.78315 3.80490 3.81275 3.82233 3.83409 3.84494 3.86398 3.87064 3.88141 3.88546 3.89051 3.89841 3.90413 3.91502 3.92656 3.93816 3.94326 3.95714 3.97105 4.09049 4.22091 4.23767 4.35605 4.64795 4.68283 4.95112 4.96807 4.99015 4.99739 5.00372 5.01859 5.03511 5.10362 5.21287 5.31927 5.36112 5.37736 5.39239 5.40827 5.42472 5.46453 5.48336 5.56213 5.62083 5.63219 5.64494 5.65150 5.67080 5.67290 5.70742 5.73894 5.77217 6.33649 6.36456 6.40908 6.42089 6.48820 6.52849 6.58452 6.65025 6.66577 14.55806 49.86426 49.88029 49.88626 49.90114 49.90185 49.92185 49.93679 49.94451 49.97276 66.83590 66.84357 66.86243 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 0.831185 -0.426968 -0.338016 -0.399385 0.287246 0.317294 0.396928 0.403582 0.281268 0.336152 0.308961 0.335658 0.310778 0.301846 0.428682 0.303566 0.367820 0.322702 0.445373 0.493332 0.331579 0.258411 -0.763759 -0.577766 -0.613564 -0.667277 -0.680454 -0.756081 -0.640394 -0.627982 -0.570717 -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 0.831185 -0.426968 -0.338016 -0.399385 -0.476513 0.075680 -0.023336 0.065309 -0.067830 -0.023832 0.050128 0.714305 0.019273 -0.00000 -4.01341409e-01 -6.37824234e-01 1.97343695e-01 9.89322790e+01 -6.50618012e-01 9.17503647e+01 -2.29201600e-01 -1.15532188e+00 8.78260334e+01 -2.8495 -1.8379 -0.0011 -0.0010 0.0005 2.5759 31.7654 56.6954 58.8694 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 31.7557 56.6938 58.8664 68.8639 74.5150 76.6225 80.5193 96.1583 105.4573 123.6585 144.4037 150.2727 156.6905 165.1932 171.9977 183.8153 196.1578 199.8565 207.5656 214.8267 247.4283 272.9915 286.2173 314.5164 325.2303 342.3157 354.6380 362.3587 363.9827 376.7640 400.4906 420.4880 441.4348 482.1398 493.8373 509.2413 515.8547 527.0214 590.4147 616.2156 628.2468 650.8178 670.0789 710.3023 718.6215 728.6503 749.1212 763.8240 805.6817 825.2472 849.8036 859.2632 956.5443 968.2461 989.1461 1012.9860 1056.8173 1058.4178 1166.7884 1425.6749 1633.7004 1646.1665 1677.5089 1689.0425 1698.6597 1722.2403 1730.9879 1808.9759 1865.9942 2286.0973 2633.6892 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF50 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 1119.7238338940 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) -0.0354354957 0.000000 1.416901 0.000000 1.413440 2.299917 0.000000 1.425115 2.305851 2.310852 0.000000 2.017764 3.156825 2.535386 2.704878 0.000000 2.733433 2.712719 3.343217 3.983796 2.468680 0.000000 4.333563 3.006772 5.283785 4.788628 5.718811 4.366665 0.000000 3.984779 3.391069 4.948403 4.942948 4.060359 2.013935 3.413620 0.000000 4.136003 3.853001 3.219508 5.213833 5.266116 4.604787 5.738781 5.892943 0.000000 3.605968 3.003308 4.014187 4.923344 3.919832 1.557829 3.873640 2.013029 4.121146 0.000000 2.625280 2.444651 1.841956 3.675719 4.002251 3.663186 4.815591 4.996819 1.546105 3.563408 0.000000 4.340935 3.009505 5.031484 5.211556 5.545653 3.689913 1.565978 2.880304 4.850481 2.720594 4.222567 0.000000 4.327697 4.344151 5.516270 3.288261 5.249756 6.007958 4.844181 5.883227 7.970602 6.787286 6.468880 6.046953 0.000000 2.790624 2.945451 3.961587 1.779823 3.924995 4.751001 4.249564 5.007023 6.494043 5.565602 4.969916 5.163116 1.556457 0.000000 3.743336 2.797466 3.682477 4.950145 4.938752 3.337406 3.687927 3.904512 2.427762 2.302622 2.269637 2.513006 7.019368 5.710902 0.000000 5.091827 4.062314 5.161045 6.317723 6.042263 3.973011 3.990083 3.985686 3.616688 2.498927 3.798038 2.477008 8.054170 6.878032 1.560242 0.000000 3.450254 3.374193 4.861433 3.212094 3.820135 3.973182 3.856089 3.567286 7.181024 4.845582 5.744172 4.660552 2.546991 2.226027 5.792351 6.575677 0.000000 2.679770 2.947110 3.995880 2.932558 2.457309 2.687013 4.269627 2.851347 6.392712 3.877698 5.011152 4.561665 3.754179 2.874555 5.160578 5.979812 1.546715 0.000000 3.934441 3.430024 5.202079 4.443425 4.113736 2.944223 3.192792 1.618522 6.758101 3.404100 5.593220 3.436410 4.568132 4.001166 4.877431 5.208553 2.165139 2.023469 0.000000 4.365036 3.356495 5.439247 5.075145 5.047210 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4.797738 5.161635 0.961454 3.541065 0.973389 3.994847 7.124227 5.680548 1.733004 3.150959 6.328154 5.641923 5.925764 5.325065 5.496787 4.010830 4.316246 4.275717 0.000000 4.626319 3.321662 5.525654 5.304305 5.782470 4.053731 0.987080 2.856016 5.728186 3.327196 4.951465 0.976938 5.594963 4.932740 3.447544 3.416100 4.210959 4.384328 3.007279 1.461046 3.283194 2.896401 4.826651 3.708925 4.835187 0.000000 3.551682 3.439458 4.810096 2.721984 4.588844 5.116555 4.003503 4.986689 7.152931 5.836539 5.662772 5.126873 0.962276 0.977209 6.092240 7.105841 1.882441 3.022396 3.758422 4.460639 2.024500 2.928737 3.992836 5.659654 6.285551 4.717718 0.000000 4.171738 3.117125 4.365105 5.381258 5.191955 3.207475 3.327021 3.310671 3.373046 1.866905 3.175910 1.897121 7.128744 5.930306 0.988158 0.962570 5.659179 5.066911 4.420399 3.315776 5.067873 3.874253 4.421234 2.818806 2.717828 2.848532 6.177385 0.000000 3.461951 3.440881 4.835843 3.559663 3.434919 3.333858 4.029634 2.873520 7.068616 4.298078 5.701780 4.540725 3.503046 2.997010 5.597342 6.267552 0.975287 0.978716 1.551938 3.083199 3.641724 4.013210 2.813622 3.732624 6.256977 4.159413 2.818591 5.379122 0.000000 4.376820 3.662838 5.503939 5.102317 4.626603 2.903920 2.995785 1.028602 6.570914 2.910487 5.588759 2.878761 5.434018 4.798925 4.476908 4.527613 3.143537 2.882561 1.022593 1.050968 4.196109 4.152110 3.803784 2.553570 5.761213 2.505828 4.582318 3.851652 2.560879 0.000000 3.907865 2.783272 4.855506 3.876995 5.601213 4.995769 1.758875 4.546966 5.818927 4.891432 4.671585 3.044654 3.623982 3.100091 4.354326 5.139456 3.589129 4.291803 3.947790 3.412639 0.970183 0.968791 4.720818 5.184873 4.870311 2.725355 2.901229 4.372557 4.131715 4.166073 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:.2192,-1.6673,.3673;-.1903,-.5987,-.4683;-.7585,-2.6865,.3114;1.4529,-2.1803,-.1283;.4606,-1.8321,2.3637;-.9282,.1802,2.0231;.0669,2.0989,-1.7711;-.369,2.0713,1.6145;-3.7123,-2.1173,-.8359;-2.0362,.9916,1.2876;-2.1833,-2.0044,-.6359;-1.3455,2.1086,-1.095;4.0914,-.5361,-1.1996;2.6988,-1.0847,-.7727;-2.8749,.1567,-.6876;-3.676,1.4864,-.5319;2.7494,.6668,.6002;1.7311,.1427,1.6398;1.199,2.048,1.2138;.0534,2.6896,.1587;1.9161,.6883,-2.2159;.5266,.0969,-2.1208;.3691,-1.1291,1.713;-1.416,1.028,2.0421;-2.9583,-1.5451,-1.0046;-.5228,2.6282,-1.1825;3.1959,-.2673,-.9719;-2.8015,1.1026,-.4115;2.26,.931,1.4014;.363,2.6345,1.1616;1.0105,.8266,-2.5355; 0.4961640 0.4687750 0.3725165 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= 1.48D-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 -1012.99565679636 -1012.99565680 1 1.009880365246e+03 -4.641407796780e+03 1.498843376339e+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. 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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 0.831184 -0.426968 -0.338016 -0.399384 0.287247 0.317294 0.396928 0.403582 0.281268 0.336152 0.308961 0.335659 0.310779 0.301846 0.428682 0.303566 0.367820 0.322702 0.445373 0.493333 0.331579 0.258411 -0.763759 -0.577766 -0.613565 -0.667277 -0.680455 -0.756081 -0.640394 -0.627982 -0.570717 -0.00000 -1.0201 -1.6212 0.5016 1.9800 -52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855 24.9120 -12.3128 -12.5992 -1.7582 -1.3504 -3.0855 -26.2714 -25.3255 22.2108 -18.4597 -21.3494 -43.6931 9.2228 -33.6683 5.3881 -0.3922 -980.8897 -1567.2954 -1005.8181 -38.3577 -68.4795 35.6535 3.7745 25.0295 -32.9476 -407.6034 -447.9842 -397.3760 -4.3567 4.8213 -20.0712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-067 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9956568 RMSD=2.615e-09 Dipole=-0.3412018,-0.4603891,0.5276966 Quadrupole=18.2574062,-11.1541118,-7.1032944,3.2091159,0.5480513,-0.7564596 PG=C01 [X(B1F3H18O9)] 0 0.3650194394 -1.0674083972 1.2220334561 0 -0.0757479634 -0.762582395 -0.0896121508 0 -0.4715737288 -2.0720781326 1.7592148024 0 1.698007618 -1.5656619149 1.1456223088 0 0.4050312803 -0.0050779831 2.9370330384 0 -1.1691930339 1.1831080315 1.4523065941 0 -0.0027310112 0.6818273289 -2.7257128885 0 -0.7991904666 2.5486387202 0.0190036911 0 -3.3292320587 -2.7565724078 0.4437352353 0 -2.279382375 1.2277354105 0.36037321 0 -1.8558264762 -2.3044035729 0.5664564137 0 -1.471507012 0.85336518 -2.2103881052 0 4.2216935261 -0.446051869 -0.6404756266 0 2.866588854 -0.861943271 0.0023949602 0 -2.7913968286 -0.7178418235 -0.7597336599 0 -3.758191363 0.3064144217 -1.4309742628 0 2.5568717548 1.3409938077 0.0820187332 0 1.5012641562 1.3595281241 1.2123616546 0 0.7945989643 2.550655705 -0.2628556834 0 -0.2975304222 2.2686224227 -1.5139243733 0 2.0394537672 -0.4056447218 -2.2216913361 0 0.7288189411 -1.0471710319 -1.8217119948 0 0.3015999555 0.1657376605 1.9956745411 0 -1.7541079712 1.7933208061 0.9598509892 0 -2.6353056882 -2.2752543504 -0.0158227642 0 -0.7123268034 1.3505636391 -2.5721148595 0 3.2809925845 -0.2436596779 -0.6307972 0 -2.8624143344 0.2100290709 -1.0921016971 0 1.9548205726 1.9369709262 0.5652678024 0 -0.0949230479 2.8546690008 -0.665375967 0 1.1642081708 -0.6258337068 -2.5776658614 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:.365,-1.0674,1.222;-.0757,-.7626,-.0896;-.4716,-2.0721,1.7592;1.698,-1.5657,1.1456;.405,-.0051,2.937;-1.1692,1.1831,1.4523;-.0027,.6818,-2.7257;-.7992,2.5486,.019;-3.3292,-2.7566,.4437;-2.2794,1.2277,.3604;-1.8558,-2.3044,.5665;-1.4715,.8534,-2.2104;4.2217,-.4461,-.6405;2.8666,-.8619,.0024;-2.7914,-.7178,-.7597;-3.7582,.3064,-1.431;2.5569,1.341,.082;1.5013,1.3595,1.2124;.7946,2.5507,-.2629;-.2975,2.2686,-1.5139;2.0395,-.4056,-2.2217;.7288,-1.0472,-1.8217;.3016,.1657,1.9957;-1.7541,1.7933,.9599;-2.6353,-2.2753,-.0158;-.7123,1.3506,-2.5721;3.281,-.2437,-.6308;-2.8624,.21,-1.0921;1.9548,1.937,.5653;-.0949,2.8547,-.6654;1.1642,-.6258,-2.5777; 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/ CONF50 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 1119.7238338940 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) -0.0354354957 0.000000 1.416901 0.000000 1.413440 2.299917 0.000000 1.425115 2.305851 2.310852 0.000000 2.017764 3.156825 2.535386 2.704878 0.000000 2.733433 2.712719 3.343217 3.983796 2.468680 0.000000 4.333563 3.006772 5.283785 4.788628 5.718811 4.366665 0.000000 3.984779 3.391069 4.948403 4.942948 4.060359 2.013935 3.413620 0.000000 4.136003 3.853001 3.219508 5.213833 5.266116 4.604787 5.738781 5.892943 0.000000 3.605968 3.003308 4.014187 4.923344 3.919832 1.557829 3.873640 2.013029 4.121146 0.000000 2.625280 2.444651 1.841956 3.675719 4.002251 3.663186 4.815591 4.996819 1.546105 3.563408 0.000000 4.340935 3.009505 5.031484 5.211556 5.545653 3.689913 1.565978 2.880304 4.850481 2.720594 4.222567 0.000000 4.327697 4.344151 5.516270 3.288261 5.249756 6.007958 4.844181 5.883227 7.970602 6.787286 6.468880 6.046953 0.000000 2.790624 2.945451 3.961587 1.779823 3.924995 4.751001 4.249564 5.007023 6.494043 5.565602 4.969916 5.163116 1.556457 0.000000 3.743336 2.797466 3.682477 4.950145 4.938752 3.337406 3.687927 3.904512 2.427762 2.302622 2.269637 2.513006 7.019368 5.710902 0.000000 5.091827 4.062314 5.161045 6.317723 6.042263 3.973011 3.990083 3.985686 3.616688 2.498927 3.798038 2.477008 8.054170 6.878032 1.560242 0.000000 3.450254 3.374193 4.861433 3.212094 3.820135 3.973182 3.856089 3.567286 7.181024 4.845582 5.744172 4.660552 2.546991 2.226027 5.792351 6.575677 0.000000 2.679770 2.947110 3.995880 2.932558 2.457309 2.687013 4.269627 2.851347 6.392712 3.877698 5.011152 4.561665 3.754179 2.874555 5.160578 5.979812 1.546715 0.000000 3.934441 3.430024 5.202079 4.443425 4.113736 2.944223 3.192792 1.618522 6.758101 3.404100 5.593220 3.436410 4.568132 4.001166 4.877431 5.208553 2.165139 2.023469 0.000000 4.365036 3.356495 5.439247 5.075145 5.047210 3.276685 2.018231 1.637052 6.186779 2.919619 5.260118 1.966275 5.343758 4.702267 3.963224 3.979110 3.399285 3.390391 1.684477 0.000000 3.885988 3.024441 4.992982 3.577852 5.426254 5.130089 2.367943 4.669733 6.438490 5.290306 5.152889 3.729890 2.695189 2.416386 5.056867 5.894485 2.936928 3.898487 3.758512 3.621344 0.000000 3.065476 1.930929 3.913363 3.164369 4.882259 4.392698 2.083703 4.318900 4.951978 4.357289 3.736894 2.933350 3.735885 2.816334 3.691636 4.702992 3.559396 3.948984 3.921571 3.484625 1.513044 0.000000 1.457118 2.313567 2.379397 2.381237 0.962305 1.869097 4.759250 3.285907 4.912367 3.234736 3.577534 4.616027 4.763476 3.407119 4.235518 5.314472 3.182696 1.864915 3.321422 4.135017 4.597041 4.028164 0.000000 3.569764 3.232786 4.150324 4.820205 3.435894 0.978263 4.229199 1.538690 4.842408 0.977330 4.117821 3.318704 6.579213 5.414609 3.215412 3.455906 4.422639 3.293841 2.926512 2.909827 5.417451 4.687261 2.819201 0.000000 3.463110 2.974047 2.806025 4.542035 4.807984 4.033009 4.797738 5.161635 0.961454 3.541065 0.973389 3.994847 7.124227 5.680548 1.733004 3.150959 6.328154 5.641923 5.925764 5.325065 5.496787 4.010830 4.316246 4.275717 0.000000 4.626319 3.321662 5.525654 5.304305 5.782470 4.053731 0.987080 2.856016 5.728186 3.327196 4.951465 0.976938 5.594963 4.932740 3.447544 3.416100 4.210959 4.384328 3.007279 1.461046 3.283194 2.896401 4.826651 3.708925 4.835187 0.000000 3.551682 3.439458 4.810096 2.721984 4.588844 5.116555 4.003503 4.986689 7.152931 5.836539 5.662772 5.126873 0.962276 0.977209 6.092240 7.105841 1.882441 3.022396 3.758422 4.460639 2.024500 2.928737 3.992836 5.659654 6.285551 4.717718 0.000000 4.171738 3.117125 4.365105 5.381258 5.191955 3.207475 3.327021 3.310671 3.373046 1.866905 3.175910 1.897121 7.128744 5.930306 0.988158 0.962570 5.659179 5.066911 4.420399 3.315776 5.067873 3.874253 4.421234 2.818806 2.717828 2.848532 6.177385 0.000000 3.461951 3.440881 4.835843 3.559663 3.434919 3.333858 4.029634 2.873520 7.068616 4.298078 5.701780 4.540725 3.503046 2.997010 5.597342 6.267552 0.975287 0.978716 1.551938 3.083199 3.641724 4.013210 2.813622 3.732624 6.256977 4.159413 2.818591 5.379122 0.000000 4.376820 3.662838 5.503939 5.102317 4.626603 2.903920 2.995785 1.028602 6.570914 2.910487 5.588759 2.878761 5.434018 4.798925 4.476908 4.527613 3.143537 2.882561 1.022593 1.050968 4.196109 4.152110 3.803784 2.553570 5.761213 2.505828 4.582318 3.851652 2.560879 0.000000 3.907865 2.783272 4.855506 3.876995 5.601213 4.995769 1.758875 4.546966 5.818927 4.891432 4.671585 3.044654 3.623982 3.100091 4.354326 5.139456 3.589129 4.291803 3.947790 3.412639 0.970183 0.968791 4.720818 5.184873 4.870311 2.725355 2.901229 4.372557 4.131715 4.166073 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:.2192,-1.6673,.3673;-.1903,-.5987,-.4683;-.7585,-2.6865,.3114;1.4529,-2.1803,-.1283;.4606,-1.8321,2.3637;-.9282,.1802,2.0231;.0669,2.0989,-1.7711;-.369,2.0713,1.6145;-3.7123,-2.1173,-.8359;-2.0362,.9916,1.2876;-2.1833,-2.0044,-.6359;-1.3455,2.1086,-1.095;4.0914,-.5361,-1.1996;2.6988,-1.0847,-.7727;-2.8749,.1567,-.6876;-3.676,1.4864,-.5319;2.7494,.6668,.6002;1.7311,.1427,1.6398;1.199,2.048,1.2138;.0534,2.6896,.1587;1.9161,.6883,-2.2159;.5266,.0969,-2.1208;.3691,-1.1291,1.713;-1.416,1.028,2.0421;-2.9583,-1.5451,-1.0046;-.5228,2.6282,-1.1825;3.1959,-.2673,-.9719;-2.8015,1.1026,-.4115;2.26,.931,1.4014;.363,2.6345,1.1616;1.0105,.8266,-2.5355; 0.4961640 0.4687750 0.3725165 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= 1.48D-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 -1012.99565679636 -1012.99565680 1 1.009880365246e+03 -4.641407796780e+03 1.498843376339e+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. PT4472.800S Wed Mar 13 18:36:39 2024 -24.65269 -24.65135 -24.65026 -19.17911 -19.16256 -19.15571 -19.14830 -19.13979 -19.13979 -19.13814 -19.13533 -19.12695 -6.86467 -1.20801 -1.16424 -1.16310 -1.08787 -1.05219 -1.04833 -1.03447 -1.03393 -1.02878 -1.02593 -1.01734 -1.01214 -0.59111 -0.58619 -0.57776 -0.57318 -0.56982 -0.56078 -0.55481 -0.55082 -0.54645 -0.53525 -0.53255 -0.51202 -0.50459 -0.45962 -0.44889 -0.44526 -0.43643 -0.43025 -0.42679 -0.41974 -0.41412 -0.41212 -0.40339 -0.39688 -0.39194 -0.38844 -0.37789 -0.37138 -0.35504 -0.35429 -0.34062 -0.33898 -0.33760 -0.33609 -0.33572 -0.32001 -0.02121 -0.00444 0.00795 0.02316 0.04510 0.04980 0.07024 0.07313 0.07585 0.09085 0.10213 0.10697 0.11503 0.11860 0.12905 0.13086 0.13570 0.14226 0.14696 0.15218 0.15549 0.16587 0.17281 0.17456 0.18041 0.18379 0.19380 0.19727 0.20109 0.20582 0.21074 0.21531 0.21946 0.22335 0.22795 0.23082 0.23422 0.23763 0.24157 0.24763 0.25262 0.25730 0.26662 0.26863 0.27356 0.27535 0.27967 0.28554 0.29234 0.29860 0.30054 0.30302 0.31540 0.32416 0.32902 0.33155 0.34256 0.35812 0.36752 0.37688 0.38384 0.39806 0.41032 0.41930 0.43915 0.44521 0.45108 0.46545 0.46949 0.48046 0.48730 0.49748 0.50100 0.50601 0.51063 0.51833 0.52366 0.53735 0.54519 0.55566 0.56498 0.57845 0.59204 0.59570 0.60080 0.60767 0.61100 0.61878 0.62723 0.63987 0.64179 0.65542 0.66720 0.67747 0.69389 0.77970 0.92609 0.93144 0.94291 0.95714 0.96302 0.96536 0.96998 0.98081 0.98633 0.99589 1.00326 1.01097 1.02420 1.03430 1.04010 1.04222 1.04625 1.05212 1.05813 1.07310 1.07419 1.08199 1.09392 1.10122 1.10948 1.11521 1.12720 1.14998 1.19765 1.21079 1.23315 1.23637 1.25276 1.26847 1.27569 1.28522 1.28551 1.30267 1.31531 1.32780 1.33121 1.34178 1.35290 1.36385 1.37715 1.37930 1.38818 1.39610 1.41007 1.41740 1.43829 1.44673 1.46304 1.47120 1.48100 1.48476 1.49772 1.50447 1.51130 1.53432 1.54021 1.55340 1.56513 1.57496 1.57667 1.58897 1.60167 1.61516 1.63129 1.64748 1.65954 1.66803 1.67776 1.68946 1.70229 1.72032 1.73180 1.74346 1.75368 1.78505 1.78855 1.80992 1.82276 1.83675 1.87049 1.96306 1.99036 2.01126 2.02012 2.02763 2.05562 2.10691 2.14279 2.15559 2.17950 2.19269 2.20092 2.24199 2.25586 2.25980 2.28278 2.30663 2.30987 2.34102 2.35440 2.38143 2.39682 2.41608 2.43800 2.45173 2.45787 2.48777 2.52934 2.57433 2.62520 2.62757 2.66979 2.67370 2.69112 2.69952 2.71648 2.72680 2.76517 2.79708 2.81169 2.82400 2.84333 2.94838 3.04137 3.06217 3.07615 3.10234 3.10444 3.11134 3.11333 3.12038 3.12742 3.13496 3.13724 3.13965 3.15219 3.17310 3.17896 3.19601 3.22495 3.28859 3.29087 3.29761 3.30271 3.30893 3.32865 3.33694 3.35297 3.36708 3.49320 3.51674 3.66629 3.67026 3.68719 3.69249 3.70296 3.71197 3.73730 3.78315 3.80490 3.81275 3.82233 3.83409 3.84494 3.86398 3.87064 3.88141 3.88546 3.89051 3.89841 3.90413 3.91502 3.92656 3.93816 3.94326 3.95714 3.97105 4.09049 4.22091 4.23767 4.35605 4.64795 4.68283 4.95112 4.96807 4.99015 4.99739 5.00372 5.01859 5.03511 5.10362 5.21287 5.31927 5.36112 5.37736 5.39239 5.40827 5.42472 5.46453 5.48336 5.56213 5.62082 5.63219 5.64494 5.65150 5.67080 5.67290 5.70742 5.73894 5.77217 6.33649 6.36456 6.40908 6.42089 6.48820 6.52849 6.58452 6.65025 6.66577 14.55806 49.86426 49.88029 49.88626 49.90114 49.90185 49.92185 49.93678 49.94451 49.97276 66.83590 66.84357 66.86243 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 0.831184 -0.426968 -0.338016 -0.399384 0.287247 0.317294 0.396928 0.403582 0.281268 0.336152 0.308961 0.335659 0.310779 0.301846 0.428682 0.303566 0.367820 0.322702 0.445373 0.493333 0.331579 0.258411 -0.763759 -0.577766 -0.613565 -0.667277 -0.680455 -0.756081 -0.640394 -0.627982 -0.570717 -0.00000 -1.0201 -1.6212 0.5016 1.9800 -52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855 24.9120 -12.3128 -12.5992 -1.7582 -1.3504 -3.0855 -26.2714 -25.3255 22.2108 -18.4597 -21.3494 -43.6931 9.2228 -33.6683 5.3881 -0.3922 -980.8897 -1567.2954 -1005.8181 -38.3577 -68.4795 35.6535 3.7745 25.0295 -32.9476 -407.6034 -447.9842 -397.3760 -4.3567 4.8213 -20.0712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-067 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9956568 RMSD=2.615e-09 Dipole=-0.3412018,-0.4603891,0.5276966 Quadrupole=18.2574062,-11.1541118,-7.1032944,3.2091159,0.5480513,-0.7564596 PG=C01 [X(B1F3H18O9)] 0 0.3650194394 -1.0674083972 1.2220334561 0 -0.0757479634 -0.762582395 -0.0896121508 0 -0.4715737288 -2.0720781326 1.7592148024 0 1.698007618 -1.5656619149 1.1456223088 0 0.4050312803 -0.0050779831 2.9370330384 0 -1.1691930339 1.1831080315 1.4523065941 0 -0.0027310112 0.6818273289 -2.7257128885 0 -0.7991904666 2.5486387202 0.0190036911 0 -3.3292320587 -2.7565724078 0.4437352353 0 -2.279382375 1.2277354105 0.36037321 0 -1.8558264762 -2.3044035729 0.5664564137 0 -1.471507012 0.85336518 -2.2103881052 0 4.2216935261 -0.446051869 -0.6404756266 0 2.866588854 -0.861943271 0.0023949602 0 -2.7913968286 -0.7178418235 -0.7597336599 0 -3.758191363 0.3064144217 -1.4309742628 0 2.5568717548 1.3409938077 0.0820187332 0 1.5012641562 1.3595281241 1.2123616546 0 0.7945989643 2.550655705 -0.2628556834 0 -0.2975304222 2.2686224227 -1.5139243733 0 2.0394537672 -0.4056447218 -2.2216913361 0 0.7288189411 -1.0471710319 -1.8217119948 0 0.3015999555 0.1657376605 1.9956745411 0 -1.7541079712 1.7933208061 0.9598509892 0 -2.6353056882 -2.2752543504 -0.0158227642 0 -0.7123268034 1.3505636391 -2.5721148595 0 3.2809925845 -0.2436596779 -0.6307972 0 -2.8624143344 0.2100290709 -1.0921016971 0 1.9548205726 1.9369709262 0.5652678024 0 -0.0949230479 2.8546690008 -0.665375967 0 1.1642081708 -0.6258337068 -2.5776658614 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.365,-1.0674,1.222;-.0757,-.7626,-.0896;-.4716,-2.0721,1.7592;1.698,-1.5657,1.1456;.405,-.0051,2.937;-1.1692,1.1831,1.4523;-.0027,.6818,-2.7257;-.7992,2.5486,.019;-3.3292,-2.7566,.4437;-2.2794,1.2277,.3604;-1.8558,-2.3044,.5665;-1.4715,.8534,-2.2104;4.2217,-.4461,-.6405;2.8666,-.8619,.0024;-2.7914,-.7178,-.7597;-3.7582,.3064,-1.431;2.5569,1.341,.082;1.5013,1.3595,1.2124;.7946,2.5507,-.2629;-.2975,2.2686,-1.5139;2.0395,-.4056,-2.2217;.7288,-1.0472,-1.8217;.3016,.1657,1.9957;-1.7541,1.7933,.9599;-2.6353,-2.2753,-.0158;-.7123,1.3506,-2.5721;3.281,-.2437,-.6308;-2.8624,.21,-1.0921;1.9548,1.937,.5653;-.0949,2.8547,-.6654;1.1642,-.6258,-2.5777; 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/ CONF50 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 1119.7238338940 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) -0.0354354957 0.000000 1.416901 0.000000 1.413440 2.299917 0.000000 1.425115 2.305851 2.310852 0.000000 2.017764 3.156825 2.535386 2.704878 0.000000 2.733433 2.712719 3.343217 3.983796 2.468680 0.000000 4.333563 3.006772 5.283785 4.788628 5.718811 4.366665 0.000000 3.984779 3.391069 4.948403 4.942948 4.060359 2.013935 3.413620 0.000000 4.136003 3.853001 3.219508 5.213833 5.266116 4.604787 5.738781 5.892943 0.000000 3.605968 3.003308 4.014187 4.923344 3.919832 1.557829 3.873640 2.013029 4.121146 0.000000 2.625280 2.444651 1.841956 3.675719 4.002251 3.663186 4.815591 4.996819 1.546105 3.563408 0.000000 4.340935 3.009505 5.031484 5.211556 5.545653 3.689913 1.565978 2.880304 4.850481 2.720594 4.222567 0.000000 4.327697 4.344151 5.516270 3.288261 5.249756 6.007958 4.844181 5.883227 7.970602 6.787286 6.468880 6.046953 0.000000 2.790624 2.945451 3.961587 1.779823 3.924995 4.751001 4.249564 5.007023 6.494043 5.565602 4.969916 5.163116 1.556457 0.000000 3.743336 2.797466 3.682477 4.950145 4.938752 3.337406 3.687927 3.904512 2.427762 2.302622 2.269637 2.513006 7.019368 5.710902 0.000000 5.091827 4.062314 5.161045 6.317723 6.042263 3.973011 3.990083 3.985686 3.616688 2.498927 3.798038 2.477008 8.054170 6.878032 1.560242 0.000000 3.450254 3.374193 4.861433 3.212094 3.820135 3.973182 3.856089 3.567286 7.181024 4.845582 5.744172 4.660552 2.546991 2.226027 5.792351 6.575677 0.000000 2.679770 2.947110 3.995880 2.932558 2.457309 2.687013 4.269627 2.851347 6.392712 3.877698 5.011152 4.561665 3.754179 2.874555 5.160578 5.979812 1.546715 0.000000 3.934441 3.430024 5.202079 4.443425 4.113736 2.944223 3.192792 1.618522 6.758101 3.404100 5.593220 3.436410 4.568132 4.001166 4.877431 5.208553 2.165139 2.023469 0.000000 4.365036 3.356495 5.439247 5.075145 5.047210 3.276685 2.018231 1.637052 6.186779 2.919619 5.260118 1.966275 5.343758 4.702267 3.963224 3.979110 3.399285 3.390391 1.684477 0.000000 3.885988 3.024441 4.992982 3.577852 5.426254 5.130089 2.367943 4.669733 6.438490 5.290306 5.152889 3.729890 2.695189 2.416386 5.056867 5.894485 2.936928 3.898487 3.758512 3.621344 0.000000 3.065476 1.930929 3.913363 3.164369 4.882259 4.392698 2.083703 4.318900 4.951978 4.357289 3.736894 2.933350 3.735885 2.816334 3.691636 4.702992 3.559396 3.948984 3.921571 3.484625 1.513044 0.000000 1.457118 2.313567 2.379397 2.381237 0.962305 1.869097 4.759250 3.285907 4.912367 3.234736 3.577534 4.616027 4.763476 3.407119 4.235518 5.314472 3.182696 1.864915 3.321422 4.135017 4.597041 4.028164 0.000000 3.569764 3.232786 4.150324 4.820205 3.435894 0.978263 4.229199 1.538690 4.842408 0.977330 4.117821 3.318704 6.579213 5.414609 3.215412 3.455906 4.422639 3.293841 2.926512 2.909827 5.417451 4.687261 2.819201 0.000000 3.463110 2.974047 2.806025 4.542035 4.807984 4.033009 4.797738 5.161635 0.961454 3.541065 0.973389 3.994847 7.124227 5.680548 1.733004 3.150959 6.328154 5.641923 5.925764 5.325065 5.496787 4.010830 4.316246 4.275717 0.000000 4.626319 3.321662 5.525654 5.304305 5.782470 4.053731 0.987080 2.856016 5.728186 3.327196 4.951465 0.976938 5.594963 4.932740 3.447544 3.416100 4.210959 4.384328 3.007279 1.461046 3.283194 2.896401 4.826651 3.708925 4.835187 0.000000 3.551682 3.439458 4.810096 2.721984 4.588844 5.116555 4.003503 4.986689 7.152931 5.836539 5.662772 5.126873 0.962276 0.977209 6.092240 7.105841 1.882441 3.022396 3.758422 4.460639 2.024500 2.928737 3.992836 5.659654 6.285551 4.717718 0.000000 4.171738 3.117125 4.365105 5.381258 5.191955 3.207475 3.327021 3.310671 3.373046 1.866905 3.175910 1.897121 7.128744 5.930306 0.988158 0.962570 5.659179 5.066911 4.420399 3.315776 5.067873 3.874253 4.421234 2.818806 2.717828 2.848532 6.177385 0.000000 3.461951 3.440881 4.835843 3.559663 3.434919 3.333858 4.029634 2.873520 7.068616 4.298078 5.701780 4.540725 3.503046 2.997010 5.597342 6.267552 0.975287 0.978716 1.551938 3.083199 3.641724 4.013210 2.813622 3.732624 6.256977 4.159413 2.818591 5.379122 0.000000 4.376820 3.662838 5.503939 5.102317 4.626603 2.903920 2.995785 1.028602 6.570914 2.910487 5.588759 2.878761 5.434018 4.798925 4.476908 4.527613 3.143537 2.882561 1.022593 1.050968 4.196109 4.152110 3.803784 2.553570 5.761213 2.505828 4.582318 3.851652 2.560879 0.000000 3.907865 2.783272 4.855506 3.876995 5.601213 4.995769 1.758875 4.546966 5.818927 4.891432 4.671585 3.044654 3.623982 3.100091 4.354326 5.139456 3.589129 4.291803 3.947790 3.412639 0.970183 0.968791 4.720818 5.184873 4.870311 2.725355 2.901229 4.372557 4.131715 4.166073 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:.2192,-1.6673,.3673;-.1903,-.5987,-.4683;-.7585,-2.6865,.3114;1.4529,-2.1803,-.1283;.4606,-1.8321,2.3637;-.9282,.1802,2.0231;.0669,2.0989,-1.7711;-.369,2.0713,1.6145;-3.7123,-2.1173,-.8359;-2.0362,.9916,1.2876;-2.1833,-2.0044,-.6359;-1.3455,2.1086,-1.095;4.0914,-.5361,-1.1996;2.6988,-1.0847,-.7727;-2.8749,.1567,-.6876;-3.676,1.4864,-.5319;2.7494,.6668,.6002;1.7311,.1427,1.6398;1.199,2.048,1.2138;.0534,2.6896,.1587;1.9161,.6883,-2.2159;.5266,.0969,-2.1208;.3691,-1.1291,1.713;-1.416,1.028,2.0421;-2.9583,-1.5451,-1.0046;-.5228,2.6282,-1.1825;3.1959,-.2673,-.9719;-2.8015,1.1026,-.4115;2.26,.931,1.4014;.363,2.6345,1.1616;1.0105,.8266,-2.5355; 0.4961640 0.4687750 0.3725165 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.45D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00281151355 -1013.04542802528 -0.042616511726 -1013.04564629608 -0.000218270797 -1013.04596909292 -0.000322796845 -1013.04598755888 -0.000018465957 -1013.04598904822 -0.000001489336 -1013.04598917455 -0.000000126336 -1013.04598919337 -0.000000018823 -1013.04598919334 0.000000000033 -1013.04598919359 -0.000000000246 -1013.04598919 10 1.009731886373e+03 -4.641692114919e+03 1.499225840954e+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. PT3287.600S Wed Mar 13 18:43:32 2024 -24.64780 -24.64744 -24.64650 -19.17818 -19.15954 -19.15401 -19.14606 -19.13840 -19.13720 -19.13563 -19.13499 -19.12610 -6.85228 -1.20182 -1.15870 -1.15801 -1.08572 -1.04823 -1.04568 -1.03124 -1.03111 -1.02621 -1.02307 -1.01378 -1.00984 -0.58573 -0.58396 -0.57341 -0.57121 -0.56702 -0.55745 -0.55192 -0.54861 -0.54431 -0.53178 -0.52865 -0.50711 -0.49940 -0.45792 -0.44687 -0.44410 -0.43389 -0.42714 -0.42412 -0.41861 -0.41302 -0.41051 -0.40149 -0.39484 -0.38951 -0.38721 -0.37499 -0.36846 -0.35370 -0.35239 -0.33924 -0.33815 -0.33740 -0.33577 -0.33327 -0.31991 -0.02027 -0.00378 0.00776 0.02289 0.04448 0.04927 0.06963 0.07214 0.07519 0.09021 0.10145 0.10698 0.11407 0.11730 0.12721 0.13086 0.13406 0.14095 0.14527 0.15141 0.15285 0.16302 0.16947 0.17084 0.17622 0.18237 0.18984 0.19442 0.19691 0.20174 0.20522 0.21380 0.21672 0.21925 0.22312 0.22735 0.22882 0.23360 0.23557 0.24417 0.24657 0.25464 0.26115 0.26213 0.26735 0.26952 0.27508 0.28068 0.28768 0.29335 0.29487 0.29820 0.29950 0.31324 0.31935 0.32397 0.33064 0.34723 0.35650 0.36024 0.36666 0.38310 0.39016 0.40036 0.40372 0.41346 0.42369 0.42833 0.43633 0.45726 0.46166 0.46381 0.47229 0.47688 0.48086 0.48483 0.49221 0.49566 0.50341 0.50703 0.51105 0.51952 0.53063 0.53998 0.54626 0.55311 0.55979 0.56609 0.57431 0.58000 0.58476 0.59693 0.60230 0.61464 0.61955 0.62773 0.64017 0.64108 0.65363 0.65894 0.66238 0.68380 0.68733 0.70126 0.70698 0.71779 0.72120 0.73953 0.75257 0.75653 0.76472 0.77093 0.78224 0.79395 0.80670 0.81586 0.81612 0.83026 0.83220 0.84505 0.84641 0.86158 0.86788 0.88307 0.89593 0.90486 0.91361 0.92179 0.92550 0.93139 0.93545 0.94194 0.94774 0.95058 0.95298 0.96436 0.97619 0.97928 0.98344 0.98696 0.99535 0.99666 1.00566 1.01121 1.02025 1.02780 1.03149 1.03660 1.03872 1.04928 1.05651 1.06528 1.06736 1.06978 1.08339 1.08779 1.09864 1.10234 1.11416 1.12104 1.13671 1.14321 1.15263 1.15774 1.16293 1.17078 1.17957 1.18922 1.19265 1.19355 1.20391 1.22138 1.22350 1.23571 1.23810 1.25654 1.26356 1.26673 1.27186 1.28774 1.30038 1.30502 1.31053 1.31543 1.32227 1.33192 1.33703 1.34705 1.35325 1.36222 1.36517 1.37418 1.38691 1.39279 1.39983 1.40733 1.41612 1.42091 1.42531 1.44219 1.44830 1.46121 1.46482 1.47681 1.48015 1.49190 1.50310 1.50649 1.51213 1.53040 1.53166 1.54112 1.55041 1.55328 1.56337 1.58010 1.58553 1.58808 1.61355 1.62506 1.62792 1.64055 1.65001 1.67164 1.68927 1.69908 1.70464 1.71015 1.72673 1.73314 1.75473 1.76488 1.78066 1.78485 1.80481 1.81106 1.83573 1.85253 1.87772 1.88830 1.91109 1.92225 1.93091 1.96523 1.98357 2.00859 2.02616 2.03334 2.03874 2.06194 2.06743 2.10184 2.10373 2.13294 2.14810 2.18260 2.19197 2.19667 2.21542 2.22252 2.24175 2.26617 2.29231 2.32110 2.35242 2.37553 2.38950 2.40921 2.52670 2.56934 2.60473 2.67602 2.69814 2.71271 2.73528 2.74115 2.74842 2.75960 2.77417 2.78689 2.80456 2.81508 2.82244 2.82829 2.84236 2.84306 2.86528 2.90704 2.93335 2.98005 3.00403 3.01570 3.03060 3.06548 3.12953 3.15014 3.16124 3.18240 3.18855 3.21282 3.23070 3.24430 3.26436 3.27859 3.29051 3.29520 3.30085 3.32392 3.34334 3.35321 3.36672 3.37359 3.38463 3.40365 3.40559 3.41430 3.42108 3.43841 3.44119 3.45466 3.46135 3.46425 3.46503 3.47717 3.48381 3.48764 3.50260 3.50927 3.51735 3.52049 3.52699 3.54893 3.55802 3.56027 3.57462 3.59168 3.61004 3.63225 3.64895 3.75931 3.78427 3.80988 3.83125 3.88233 3.90920 3.93124 3.95144 3.96141 3.97762 3.99675 4.02429 4.03102 4.05266 4.06680 4.06946 4.07457 4.09355 4.11922 4.12424 4.14559 4.15573 4.18234 4.18602 4.21107 4.23869 4.24702 4.27766 4.30245 4.31786 4.32877 4.33944 4.34784 4.35336 4.37049 4.38266 4.39041 4.41328 4.61895 4.62321 4.63240 4.64430 4.65944 4.67220 4.68611 4.70544 4.71687 4.73010 4.73627 4.74580 4.74799 4.75513 4.76275 4.78416 4.79856 4.81359 4.83305 4.83575 4.85984 4.86769 4.88658 4.89187 4.89939 4.90938 4.93584 4.95496 4.96255 4.98359 5.00375 5.02343 5.02988 5.04150 5.05156 5.06989 5.07413 5.07960 5.09677 5.10536 5.11073 5.11570 5.14148 5.14538 5.17739 5.17947 5.18804 5.19541 5.20883 5.23275 5.24115 5.24419 5.24647 5.25466 5.26219 5.27588 5.29060 5.30198 5.31777 5.32101 5.32516 5.33306 5.36180 5.36820 5.38037 5.38800 5.40682 5.40969 5.42155 5.42755 5.43156 5.43694 5.44597 5.45735 5.46430 5.46878 5.50431 5.51627 5.52587 5.53744 5.54853 5.55437 5.55776 5.57067 5.57558 5.58428 5.59412 5.59777 5.60406 5.61146 5.61621 5.64382 5.65307 5.68261 5.69798 5.71631 5.72980 5.73862 5.74878 5.76933 5.78719 5.79254 5.81512 5.84162 5.85786 5.86718 5.91155 5.92948 5.97008 6.10959 6.46542 6.49597 6.52523 6.57803 6.59367 6.63648 6.65087 6.65607 6.65884 6.68572 6.69094 6.70396 6.72802 6.75785 6.76437 6.79300 6.84911 6.86371 6.87208 6.92303 6.94711 6.94887 6.96068 6.97514 6.99363 6.99958 7.01273 7.02067 7.03090 7.04019 7.05529 7.06521 7.07604 7.08734 7.10640 7.12651 7.13370 7.16034 7.17586 7.25831 7.35349 7.38247 7.39608 7.45232 7.48286 7.67084 8.04829 8.09670 14.33632 14.35214 14.36520 14.36814 14.37753 14.38138 14.38981 14.39866 14.40378 14.40659 14.40962 14.41971 14.42189 14.43620 14.43740 14.44514 14.44902 14.45243 14.45909 14.46756 14.47034 14.48356 14.48406 14.48964 14.50413 14.51892 14.58004 14.65434 14.65950 14.66409 14.66971 14.67426 14.68117 14.68443 14.69773 14.82174 14.88168 14.97703 15.03713 15.04402 15.04763 15.05381 15.06429 15.07471 15.11078 16.04452 19.36266 19.37448 19.37718 19.37843 19.40308 19.41509 19.43694 19.44698 19.47115 19.50025 19.53169 19.56265 19.60091 19.64010 19.66499 49.99671 50.00039 50.00652 50.02954 50.03573 50.05207 50.06675 50.09115 50.17317 66.99221 67.07239 67.07711 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 1.098560 -0.315933 -0.427980 -0.482648 0.265983 0.365079 0.419037 0.482865 0.236725 0.349787 0.322958 0.343726 0.268396 0.336284 0.455690 0.263685 0.355803 0.360073 0.536891 0.605702 0.311870 0.304721 -0.938265 -0.682606 -0.603920 -0.741064 -0.625794 -0.707141 -0.717674 -0.798741 -0.642069 -0.00000 -0.9814 -1.2102 0.5073 1.6387 -53.2184 -88.6161 -89.0012 -1.6154 -1.2193 -2.9277 23.7269 -11.6708 -12.0560 -1.6154 -1.2193 -2.9277 -25.2131 -21.8203 21.5888 -17.6390 -19.1580 -42.5863 8.8670 -31.2354 5.6839 -0.7246 -989.4084 -1544.0879 -991.3856 -35.2058 -65.3558 33.2555 3.4253 22.9304 -32.2682 -408.3384 -443.7251 -392.1969 -2.9226 5.2663 -18.4151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-067 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0459892 RMSD=2.457e-09 Dipole=-0.3457963,-0.3273856,0.4346106 Quadrupole=17.3680843,-10.582621,-6.7854632,3.1151521,0.542317,-0.7537231 PG=C01 [X(B1F3H18O9)] 0 0.3650194394 -1.0674083972 1.2220334561 0 -0.0757479634 -0.762582395 -0.0896121508 0 -0.4715737288 -2.0720781326 1.7592148024 0 1.698007618 -1.5656619149 1.1456223088 0 0.4050312803 -0.0050779831 2.9370330384 0 -1.1691930339 1.1831080315 1.4523065941 0 -0.0027310112 0.6818273289 -2.7257128885 0 -0.7991904666 2.5486387202 0.0190036911 0 -3.3292320587 -2.7565724078 0.4437352353 0 -2.279382375 1.2277354105 0.36037321 0 -1.8558264762 -2.3044035729 0.5664564137 0 -1.471507012 0.85336518 -2.2103881052 0 4.2216935261 -0.446051869 -0.6404756266 0 2.866588854 -0.861943271 0.0023949602 0 -2.7913968286 -0.7178418235 -0.7597336599 0 -3.758191363 0.3064144217 -1.4309742628 0 2.5568717548 1.3409938077 0.0820187332 0 1.5012641562 1.3595281241 1.2123616546 0 0.7945989643 2.550655705 -0.2628556834 0 -0.2975304222 2.2686224227 -1.5139243733 0 2.0394537672 -0.4056447218 -2.2216913361 0 0.7288189411 -1.0471710319 -1.8217119948 0 0.3015999555 0.1657376605 1.9956745411 0 -1.7541079712 1.7933208061 0.9598509892 0 -2.6353056882 -2.2752543504 -0.0158227642 0 -0.7123268034 1.3505636391 -2.5721148595 0 3.2809925845 -0.2436596779 -0.6307972 0 -2.8624143344 0.2100290709 -1.0921016971 0 1.9548205726 1.9369709262 0.5652678024 0 -0.0949230479 2.8546690008 -0.665375967 0 1.1642081708 -0.6258337068 -2.5776658614