Gaussian 16 GINC-CIBELES2-231 LAMSABHI Optimization 9Agua-BF3 CONF131 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0548,-1.5478,-.2067;-1.4072,-1.7633,-.527;-.0118,-.6821,.9105;.5998,-2.7122,.0729;.603,-.8972,-1.3765;1.6456,-.9713,-1.4157;.2637,.0334,-1.6714;1.1599,2.0978,1.1039;-3.6342,.0558,-2.096;3.2161,1.1266,.7186;-.3095,1.3386,-2.0619;-1.2616,1.1697,-2.1408;3.074,-1.073,-1.4099;3.3217,-1.9246,-1.0399;-.2241,1.9644,-1.3092;3.4689,-.3744,-.8129;-2.9294,.3271,-1.5052;-2.5047,-.4861,-1.1879;1.8543,1.5996,1.5715;1.4244,.7749,1.8129;3.9713,.7551,.1985;4.4265,1.5008,-.1953;-.2915,2.8194,.2171;-.3281,3.7781,.202;-1.1848,2.5088,.557;-2.6412,1.9561,.8981;-2.9634,1.5124,.1012;-2.5972,1.2516,1.5765;-2.2879,-.222,2.5401;-1.458,-.5144,2.1426;-2.9006,-.9455,2.395; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212062/Gau-5284.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212062/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF131 #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 9Agua-BF3 CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -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 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 11 13 13 15 16 17 19 21 23 23 25 26 26 28 29 29 2 3 4 5 18 30 6 7 13 11 19 23 17 19 21 12 15 14 16 23 21 18 20 22 24 25 26 27 28 29 30 31 1.4064 1.4141 1.3647 1.4914 1.809 1.9072 1.046 1.0335 1.432 1.4781 0.9742 1.8476 0.9588 1.675 0.9893 0.9702 0.9825 0.961 1.0003 1.7508 1.5972 0.9708 0.9609 0.9583 0.9595 1.0049 1.5947 0.9674 0.9791 1.7877 0.9656 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 8 8 10 10 10 16 8 8 8 15 15 24 25 25 27 28 28 30 3 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 18 30 6 7 7 12 15 15 14 16 16 18 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 30 31 31 29 107.6311 112.1571 108.1979 110.2362 109.8301 108.751 123.9499 122.7663 115.9772 118.1553 112.3558 104.3798 109.0462 104.9796 108.7571 110.2848 106.6978 106.6108 118.658 103.9202 104.4388 110.9988 106.6473 116.0685 101.3893 115.3257 114.5314 118.4022 100.2574 106.2776 106.6801 110.8922 104.8206 100.1581 115.4489 104.9732 160.7973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 19 19 11 13 2 23 26 5 5 19 19 11 13 2 23 26 6 7 8 10 15 16 18 25 28 6 7 8 10 15 16 18 25 28 13 11 23 21 23 21 17 26 29 13 11 23 21 23 21 17 26 29 8 8 1 1 1 3 8 1 5 8 8 1 1 1 3 8 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.505 172.529 174.1039 169.9599 174.9782 167.9229 177.0621 167.1038 178.1373 183.8118 176.9034 181.7239 188.1483 180.7698 176.7032 186.9848 181.4707 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 8 8 20 20 10 10 10 20 20 20 8 8 15 15 24 24 25 25 27 27 28 31 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 29 29 2 2 2 3 3 3 5 5 5 5 5 5 17 30 11 11 11 11 13 13 13 13 23 23 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 30 30 18 18 18 30 30 30 6 7 6 7 6 7 9 29 12 15 12 15 14 16 14 16 8 24 25 8 24 25 10 22 10 22 16 22 16 22 15 24 25 15 24 25 27 28 27 28 27 28 30 31 30 31 3 3 68.1438 -170.4368 -50.4876 23.9279 -98.683 141.5061 -159.9663 62.2465 82.809 -54.9782 -37.903 -175.6901 150.1968 -84.4997 -51.5109 59.5854 168.8408 -80.0629 34.8635 -81.2291 174.1557 58.0631 29.3195 159.0442 -87.2769 137.1693 -93.106 20.5729 11.92 -109.3215 -104.7822 133.9763 -68.1169 59.1732 45.5243 172.8144 34.7184 -95.3709 140.4082 -77.5315 152.3793 28.1584 -115.2993 -2.6081 -9.3374 103.3537 112.9231 -134.3858 -33.1829 -142.8309 77.6487 -31.9993 -16.0957 103.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1087.5424322793 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= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00205 0.00219 0.00243 0.00257 0.00276 0.00390 0.00506 0.00637 0.00656 0.00822 0.01007 0.01304 0.01471 0.01483 0.01637 0.01752 0.01939 0.02012 0.02224 0.02536 0.02630 0.02762 0.02939 0.03293 0.03432 0.03500 0.03710 0.03991 0.04506 0.04779 0.04974 0.05460 0.05572 0.05923 0.06055 0.06531 0.07227 0.07247 0.07657 0.07872 0.07995 0.08457 0.08810 0.08981 0.09156 0.09784 0.10211 0.10699 0.10911 0.11341 0.11880 0.11998 0.12295 0.12504 0.12749 0.13651 0.14233 0.14955 0.16131 0.16795 0.19277 0.21605 0.28461 0.37869 0.39473 0.41021 0.42161 0.45590 0.46832 0.48377 0.48484 0.50630 0.51334 0.51765 0.53208 0.53396 0.53798 0.54194 0.55202 0.55381 0.55604 0.55696 0.55810 0.56778 0.72253 1.69770 -4.53244102e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.66677 2.71232 2.58642 2.82724 3.36014 3.46261 1.94339 1.93994 2.83341 2.85780 1.84275 3.51460 1.81837 3.21543 1.86987 1.84016 1.85303 1.81929 1.87769 3.40022 3.13302 1.84435 1.82881 1.81511 1.81795 1.89250 3.09833 1.83591 1.85015 3.39297 1.83474 1.81612 1.87472 1.97727 1.87929 1.93034 1.90461 1.89598 2.27757 2.16789 2.02443 2.05299 1.97955 1.85563 2.00018 1.83979 1.97079 1.94373 1.87048 1.86564 2.15811 1.82905 1.90977 1.90579 1.87879 2.20199 1.61359 2.10297 1.93466 2.18042 1.72145 1.86969 1.90774 1.94234 1.82916 1.87738 2.26951 1.86251 2.82015 3.12325 3.19707 2.94095 2.94698 2.93271 2.97121 2.85780 2.99183 2.88033 3.12753 3.22311 3.14907 3.18852 3.33371 3.17637 3.04910 3.24465 3.11798 1.23900 -2.90715 -0.81018 0.29933 -1.86652 2.33194 -2.86138 0.99647 1.39212 -1.03322 -0.71378 -3.13911 2.67095 -1.89399 -0.82776 1.18337 2.98080 -1.29125 0.56466 -1.53473 3.00871 0.90932 0.37325 2.69719 -1.56475 2.31244 -1.64681 0.37445 0.18220 -2.06607 -1.93686 2.09806 -1.53425 0.90939 0.57995 3.02359 0.94457 -1.38271 2.67085 -1.15480 2.80110 0.57148 -1.82197 0.15466 -0.19084 1.78580 2.06864 -2.23791 -0.90400 -3.13179 1.07708 -1.15071 0.43512 2.93241 0.00002 -0.00003 -0.00001 -0.00011 0.00002 0.00003 -0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00012 -0.00021 0.00011 -0.00017 -0.00033 -0.00112 0.00011 -0.00004 -0.00030 0.00037 -0.00004 0.00095 -0.00000 0.00058 -0.00009 0.00004 -0.00001 0.00001 -0.00008 0.00011 0.00080 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 -0.00006 -0.00002 0.00001 -0.00000 0.00003 -0.00001 0.00005 -0.00008 -0.00003 -0.00005 0.00006 0.00005 0.00027 0.00017 0.00029 0.00012 0.00025 -0.00087 -0.00029 0.00002 0.00005 -0.00052 -0.00005 0.00000 0.00012 0.00002 0.00021 -0.00042 0.00005 0.00074 -0.00016 0.00006 -0.00011 0.00013 0.00009 -0.00003 0.00034 0.00001 -0.00012 0.00042 0.00010 0.00008 -0.00068 0.00002 0.00007 -0.00002 0.00043 0.00004 0.00013 -0.00016 -0.00036 0.00045 -0.00004 -0.00016 0.00007 0.00007 0.00008 -0.00024 -0.00073 0.00015 0.00034 -0.00052 -0.00059 -0.00061 0.00027 0.00037 0.00030 0.00086 -0.00015 0.00078 -0.00023 0.00077 -0.00023 -0.00022 0.00207 0.00100 0.00035 -0.00006 -0.00070 -0.00082 -0.00041 0.00008 0.00049 0.00002 0.00007 0.00014 -0.00110 -0.00106 -0.00098 -0.00027 -0.00071 0.00001 -0.00043 0.00009 0.00089 0.00060 0.00141 -0.00022 -0.00029 -0.00019 -0.00060 -0.00067 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1.93492 2.18045 1.72146 1.86973 1.90783 1.94228 1.82915 1.87790 2.26973 1.86259 2.81933 3.12327 3.19703 2.94089 2.94718 2.93304 2.97103 2.85778 2.99157 2.88065 3.12742 3.22291 3.14919 3.18841 3.33366 3.17604 3.04850 3.24465 3.11812 1.23848 -2.90787 -0.81085 0.29937 -1.86620 2.33208 -2.86009 0.99636 1.39333 -1.03340 -0.71264 -3.13937 2.67147 -1.89147 -0.82689 1.18350 2.98024 -1.29256 0.56363 -1.53530 3.00901 0.91008 0.37346 2.69707 -1.56478 2.31172 -1.64786 0.37348 0.18191 -2.06676 -1.93658 2.09792 -1.53421 0.91018 0.58058 3.02497 0.94458 -1.38244 2.67077 -1.15526 2.80090 0.57093 -1.82153 0.15507 -0.19073 1.78587 2.06881 -2.23778 -0.90394 -3.13290 1.07731 -1.15166 0.43243 2.93056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.001653 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.246053e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 11 13 13 15 16 17 19 21 23 23 25 26 26 28 29 29 2 3 4 5 18 30 6 7 13 11 19 23 17 19 21 12 15 14 16 23 21 18 20 22 24 25 26 27 28 29 30 31 1.4112 1.4353 1.3687 1.4961 1.7781 1.8323 1.0284 1.0266 1.4994 1.5123 0.9751 1.8598 0.9622 1.7015 0.9895 0.9738 0.9806 0.9627 0.9936 1.7993 1.6579 0.976 0.9678 0.9605 0.962 1.0015 1.6396 0.9715 0.9791 1.7955 0.9709 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 8 8 10 10 10 16 8 8 8 15 15 24 25 25 27 28 28 30 3 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 18 30 6 7 7 12 15 15 14 16 16 18 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 30 31 31 29 107.4133 113.2891 107.6757 110.6004 109.1261 108.6318 130.495 124.2112 115.991 117.6275 113.4197 106.32 114.6018 105.4124 112.9182 111.3676 107.1704 106.8932 123.6504 104.7966 109.4218 109.1937 107.6468 126.1645 92.4521 120.4914 110.8479 124.9286 98.6316 107.1255 109.3055 111.2878 104.8029 107.5659 130.0336 106.7141 161.5824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 19 19 11 13 2 23 26 5 5 19 19 11 13 2 23 6 7 8 10 15 16 18 25 28 6 7 8 10 15 16 18 25 13 11 23 21 23 21 17 26 29 13 11 23 21 23 21 17 26 8 8 1 1 1 3 8 1 5 8 8 1 1 1 3 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1788 168.5041 168.8496 168.0322 170.2379 163.7397 171.4192 165.0308 179.1941 184.6707 180.4285 182.6889 191.0073 181.9926 174.7004 185.9047 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 8 8 20 20 10 10 10 20 20 20 8 8 15 15 24 24 25 25 27 27 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 29 2 2 2 3 3 3 5 5 5 5 5 5 17 30 11 11 11 11 13 13 13 13 23 23 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 30 18 18 18 30 30 30 6 7 6 7 6 7 9 29 12 15 12 15 14 16 14 16 8 24 25 8 24 25 10 22 10 22 16 22 16 22 15 24 25 15 24 25 27 28 27 28 27 28 30 31 30 31 3 70.9895 -166.5676 -46.4199 17.1504 -106.9439 133.6101 -163.9452 57.0933 79.7623 -59.1992 -40.8963 -179.8579 153.0343 -108.5177 -47.4274 67.8018 170.7875 -73.9833 32.3526 -87.9335 172.3865 52.1004 21.3856 154.5373 -89.6534 132.4932 -94.355 21.4543 10.439 -118.3769 -110.9739 120.2101 -87.9063 52.1044 33.2285 173.2392 54.1201 -79.2235 153.0284 -66.1651 160.4914 32.7432 -104.3913 8.8616 -10.9343 102.3186 118.5243 -128.2228 -51.7954 -179.4385 61.7121 -65.9309 24.9306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0325698775 0 0 0 0 0 0 0 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 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3.124294 1.639566 0.000000 4.294477 3.639810 3.928787 5.600228 4.565244 5.453320 3.948770 4.147765 2.622498 6.193490 3.331600 2.708302 6.809559 7.387191 3.098745 6.864447 1.942210 2.402048 4.810461 4.439923 7.000914 7.525983 3.040828 3.615713 2.164547 0.971523 0.000000 4.292750 3.905222 3.469688 5.474797 4.883201 5.655887 4.460648 3.724637 3.955265 5.837967 4.178837 3.818520 6.886588 7.354420 3.758650 6.815039 3.221641 3.301385 4.249903 3.818945 6.732612 7.307485 3.123542 3.723031 2.193693 0.979056 1.545460 0.000000 3.796227 3.611256 2.770541 4.648449 4.836487 5.505650 4.784829 4.082345 4.888715 5.724369 5.054757 4.829040 6.627393 6.871979 4.767394 6.586806 4.165859 3.810280 4.206197 3.506528 6.567792 7.291128 4.270953 5.000347 3.559403 2.752778 3.078803 1.795480 0.000000 2.893936 2.923955 1.832333 3.708677 3.998140 4.620891 4.075247 3.707317 4.789701 5.056964 4.585014 4.465274 5.721595 5.927472 4.398972 5.726582 4.006077 3.488830 3.686799 2.859926 5.834624 6.615778 4.166264 5.004614 3.615797 3.107540 3.281822 2.284432 0.970905 0.000000 4.212959 3.884971 3.337619 4.877060 5.421982 6.108438 5.478870 5.012952 5.229068 6.523576 5.841093 5.541606 7.235873 7.386264 5.636933 7.262636 4.627610 4.193096 5.065162 4.309175 7.328303 8.094386 5.218755 5.938630 4.473441 3.483744 3.704441 2.523337 0.961049 1.550153 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3822,-1.6808,-.2713;.8675,-2.2095,.1162;-.1309,-.6447,-1.2323;-1.231,-2.6217,-.7884;-1.0173,-1.0798,.9428;-2.0252,-.8873,.8755;-.4949,-.3504,1.4416;-.3496,2.4041,-.5863;3.2992,-1.4188,2.1686;-2.7028,2.023,-.6338;.3825,.6282,2.1897;1.2549,.204,2.2746;-3.4893,-.5902,.7479;-3.951,-1.2167,.1811;.5478,1.4717,1.7177;-3.6433,.3158,.37;2.6981,-.8841,1.6408;2.1638,-1.5019,1.1064;-1.0759,2.0492,-1.1316;-.7957,1.1523,-1.3631;-3.625,1.8122,-.3435;-4.008,2.6164,.016;1.0913,2.7238,.5454;1.3401,3.6238,.7766;1.9167,2.2668,.2093;3.1602,1.28,-.2004;3.2168,.5517,.4401;2.9987,.8435,-1.0618;2.3051,-.0899,-2.4297;1.4481,-.442,-2.1395;2.7068,-.7634,-2.9853; 0.5275549 0.3829439 0.3171386 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.56D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 6.37985700e-01 3.99626003e-01 1.10246779e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001647583 -0.000264950 -0.003178560 -0.007770783 0.001585388 -0.002759904 0.000487587 0.008147005 0.008031731 0.005211504 -0.007178472 0.000280411 0.000928972 0.001448773 -0.002520345 -0.004098620 -0.000121806 0.000682178 0.001017975 -0.003425699 0.001699134 -0.002803405 0.001304042 -0.001018530 -0.002916585 -0.000816513 -0.001792543 -0.000717583 0.001797260 0.001188097 0.000577424 0.000740318 -0.001141818 -0.003031644 0.000249445 -0.000350792 0.001553694 0.000120022 -0.000888113 0.001454112 -0.002600726 0.000350506 -0.000013865 0.001260336 0.000554810 0.000430797 -0.000889074 -0.000276228 0.002394856 0.005206228 0.000940110 0.001637256 -0.004984829 0.001580075 0.003010618 0.001116980 0.000171368 -0.003330646 -0.004302319 0.000891362 0.000551194 -0.001492383 -0.000483756 0.002555803 0.002711881 -0.000448498 0.002820955 -0.001354011 -0.000438048 -0.000066233 0.003402000 0.000282113 -0.000483420 0.000946687 0.000425681 0.000341086 0.001971233 0.000676863 -0.001719238 -0.002033567 -0.002957699 -0.000849715 -0.001267152 0.001639121 -0.001363549 0.003822149 0.001192006 0.004777993 -0.002213357 -0.002930058 -0.002234123 -0.002884889 0.000599323 0.008147005 0.002598375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99296969317 -1012.99297345981 -0.000003766632 -1012.99297343985 0.000000019953 -1012.99297351789 -0.000000078041 -1012.99297351897 -0.000000001072 -1012.99297351909 -0.000000000126 -1012.99297351909 0.000000000005 -1012.99297352 7 1.009879359108e+03 -4.568082594886e+03 1.462197872623e+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) PT30898.700S Fri Sep 30 00:14:05 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.925475 -0.392985 -0.433417 -0.318490 -0.947591 0.584825 0.546816 0.374165 0.312089 0.421283 -0.678403 0.327555 -0.704811 0.274314 0.398700 0.465037 -0.648270 0.280367 -0.594752 0.263446 -0.707673 0.278198 -0.786487 0.297773 0.428844 -0.679933 0.333539 0.406920 -0.582131 0.290059 0.265541 -0.00000 -24.66397 -24.66192 -24.64539 -19.17259 -19.16728 -19.14807 -19.14646 -19.14385 -19.14096 -19.13236 -19.12540 -19.12254 -6.87813 -1.21578 -1.17424 -1.16842 -1.07459 -1.05691 -1.04220 -1.03809 -1.03199 -1.02718 -1.02108 -1.01055 -1.00640 -0.60729 -0.60287 -0.58385 -0.56557 -0.56421 -0.56111 -0.55284 -0.55076 -0.54630 -0.54008 -0.52826 -0.51531 -0.50608 -0.46147 -0.45239 -0.44063 -0.43535 -0.43118 -0.42508 -0.42109 -0.41095 -0.40718 -0.39982 -0.39279 -0.38570 -0.38187 -0.37813 -0.37234 -0.36023 -0.34680 -0.34457 -0.34184 -0.33415 -0.33346 -0.32554 -0.31808 -0.01908 0.00221 0.01349 0.01775 0.03774 0.05577 0.06056 0.06975 0.08133 0.08457 0.09372 0.10009 0.11517 0.11727 0.12302 0.12708 0.13455 0.13863 0.14571 0.15252 0.15734 0.16206 0.16759 0.16915 0.17843 0.18142 0.19060 0.19226 0.19713 0.20682 0.20855 0.21370 0.21806 0.22352 0.22604 0.23396 0.23677 0.23814 0.24399 0.25154 0.25641 0.25709 0.26128 0.26588 0.27276 0.27643 0.27918 0.28590 0.29193 0.29302 0.30099 0.30487 0.31214 0.31439 0.32357 0.32578 0.33631 0.34277 0.35160 0.36398 0.37028 0.38475 0.38700 0.39199 0.41108 0.42900 0.43771 0.44874 0.45568 0.46250 0.47521 0.48759 0.49364 0.50609 0.51051 0.52833 0.53696 0.54037 0.54491 0.55351 0.55665 0.56327 0.57511 0.57757 0.59612 0.59926 0.61069 0.61954 0.62326 0.63390 0.65060 0.65571 0.67115 0.69223 0.70673 0.77336 0.91929 0.93103 0.94129 0.94714 0.95328 0.96018 0.98397 0.98594 0.99353 1.00546 1.01026 1.01378 1.02699 1.03453 1.03604 1.04337 1.04540 1.05230 1.06066 1.06852 1.07328 1.08687 1.09535 1.10069 1.10608 1.12176 1.13879 1.13927 1.17938 1.22406 1.24534 1.24756 1.26377 1.26781 1.28275 1.29361 1.30490 1.30995 1.31885 1.32161 1.32817 1.34310 1.34866 1.35471 1.36308 1.36678 1.38372 1.39131 1.39451 1.40022 1.41003 1.42241 1.43749 1.44686 1.44796 1.45364 1.46581 1.47921 1.49741 1.50925 1.51965 1.53253 1.53953 1.55023 1.55396 1.56094 1.58596 1.59200 1.60923 1.62494 1.62910 1.63644 1.66737 1.68707 1.69991 1.71113 1.71977 1.73248 1.74993 1.76399 1.78065 1.78660 1.83615 1.85087 1.91166 1.95180 1.98690 2.00567 2.01103 2.01788 2.02450 2.03357 2.07579 2.09928 2.14882 2.18883 2.21495 2.23233 2.25490 2.27688 2.29831 2.31044 2.31595 2.32416 2.35076 2.35874 2.37018 2.37552 2.40271 2.42022 2.45521 2.46981 2.48811 2.52343 2.55695 2.60401 2.61674 2.64860 2.66084 2.69135 2.70068 2.71454 2.73835 2.75718 2.81720 2.83226 2.86761 2.88398 3.04770 3.06431 3.08707 3.09808 3.11059 3.11675 3.13024 3.13419 3.14162 3.15124 3.15188 3.16410 3.16904 3.19849 3.20820 3.21846 3.23981 3.25847 3.28421 3.28846 3.29633 3.30263 3.30877 3.32581 3.33352 3.35939 3.46050 3.63894 3.66823 3.69133 3.70028 3.70744 3.72261 3.73441 3.75056 3.77494 3.79314 3.80726 3.80923 3.81706 3.82591 3.83263 3.87048 3.87812 3.88662 3.89289 3.89894 3.90273 3.91576 3.91802 3.92443 3.94773 3.95258 3.97588 4.07465 4.23618 4.25433 4.39009 4.64295 4.66259 4.95763 4.95962 4.96714 4.98244 4.99218 5.00509 5.01387 5.05168 5.05857 5.32360 5.35040 5.37280 5.38276 5.38681 5.42400 5.45337 5.47614 5.55689 5.63087 5.64521 5.64854 5.65337 5.66199 5.67313 5.70224 5.71656 5.82278 6.32526 6.33369 6.38127 6.41592 6.42728 6.46071 6.56870 6.65524 6.67387 14.55031 49.86747 49.87459 49.87702 49.88653 49.90204 49.92332 49.92884 49.93350 49.95840 66.82694 66.83687 66.85112 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957387 -0.388090 -0.447080 -0.312379 -0.946116 0.591605 0.546093 0.379610 0.315565 0.413026 -0.680861 0.330047 -0.697318 0.273772 0.398212 0.445957 -0.660345 0.288740 -0.634955 0.287041 -0.709977 0.287177 -0.782288 0.304257 0.410970 -0.663705 0.341144 0.384942 -0.621024 0.303827 0.284766 -0.00000 7.18124503e-01 4.59681862e-01 7.53811131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8253 1.1684 1.9160 2.8927 -69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959 6.3483 0.0531 -6.4014 -10.3449 3.1647 5.0959 -23.6173 66.6769 -16.7928 3.0477 -30.0540 14.6734 44.3574 -28.4082 27.6338 -5.7132 -2069.6058 -1174.1530 -807.2458 -170.3529 57.0285 -41.6585 52.3869 2.5708 34.0153 -460.4806 -447.8217 -356.0314 37.0404 3.2446 -55.9110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9929735 3.008E-9 3.28E-5 8.4254088,-1.2792296,-7.1461792,4.8291148,1.901527,-3.5674602 C01 [X(B1F3H18O9)] -0.6117019 0.8050295 -0.5224841 0.000122672 0.000099183 -0.000074636 -0.000021205 -0.000055545 0.000001013 -0.000020168 -0.000020947 -0.000048998 -0.000020382 0.000002974 0.000006261 -0.000058940 -0.000017905 0.000106424 0.000021434 -0.000010696 -0.000016619 0.000027832 -0.000037086 0.000015945 0.000036695 -0.000035566 0.000029880 0.000010301 0.000006057 0.000012050 0.000057478 -0.000025002 -0.000018177 -0.000041380 0.000031853 -0.000040226 0.000010389 0.000000932 0.000004190 -0.000000992 0.000028745 0.000018837 -0.000010629 0.000004762 0.000000866 0.000013010 -0.000029889 0.000011950 -0.000020934 -0.000043252 -0.000029206 0.000002668 -0.000011477 0.000004242 -0.000011561 0.000038515 -0.000000177 -0.000042780 0.000031127 -0.000035037 0.000012870 0.000006537 0.000000953 -0.000013060 0.000029182 0.000006899 -0.000013905 -0.000005712 0.000016343 -0.000055258 0.000015426 0.000040670 0.000011443 -0.000019895 -0.000003353 0.000011126 0.000015881 -0.000038380 -0.000009756 -0.000025437 -0.000004185 0.000006416 0.000006508 0.000002140 0.000006204 0.000016397 -0.000005414 -0.000004433 0.000006657 -0.000043983 -0.000022967 -0.000007633 0.000082131 0.000017811 0.000005306 -0.000002403 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0613,-1.6605,-.2689;-1.426,-1.7478,-.6171;.0251,-.8935,.9412;.5355,-2.8817,-.1087;.6414,-.9254,-1.3663;1.6665,-1.0068,-1.3789;.3038,.0152,-1.6014;1.0071,2.0705,1.0446;-3.6722,.1292,-2.0944;3.1741,1.1356,.7053;-.3234,1.3407,-1.9708;-1.2803,1.1783,-2.0491;3.1617,-1.1169,-1.364;3.4719,-1.9651,-1.0307;-.2326,2.0395,-1.2889;3.5711,-.4113,-.7966;-2.9224,.3403,-1.5296;-2.5418,-.5085,-1.2343;1.6428,1.4175,1.3916;1.1484,.5863,1.4277;3.9898,.7954,.2604;4.5514,1.5499,.0656;-.3586,3.0211,.2139;-.3726,3.9825,.2442;-1.2554,2.7031,.5263;-2.691,1.972,.8307;-2.9742,1.4796,.0425;-2.603,1.2937,1.5312;-2.106,-.1129,2.5303;-1.3905,-.5692,2.0586;-2.64,-.7941,2.9479; Gaussian 16 GINC-CIBELES2-231 LAMSABHI Optimization 9Agua-BF3 CONF131 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0613,-1.6605,-.2689;-1.426,-1.7478,-.6171;.0251,-.8935,.9412;.5355,-2.8817,-.1087;.6414,-.9254,-1.3663;1.6665,-1.0068,-1.3789;.3038,.0152,-1.6014;1.0071,2.0705,1.0446;-3.6722,.1292,-2.0944;3.1741,1.1356,.7053;-.3234,1.3407,-1.9708;-1.2803,1.1783,-2.0491;3.1617,-1.1169,-1.364;3.4719,-1.9651,-1.0307;-.2326,2.0395,-1.2889;3.5711,-.4113,-.7966;-2.9224,.3403,-1.5296;-2.5418,-.5085,-1.2343;1.6428,1.4175,1.3916;1.1484,.5863,1.4277;3.9898,.7954,.2604;4.5514,1.5499,.0656;-.3586,3.0211,.2139;-.3726,3.9825,.2442;-1.2554,2.7031,.5263;-2.691,1.972,.8307;-2.9742,1.4796,.0425;-2.603,1.2937,1.5312;-2.106,-.1129,2.5303;-1.3905,-.5692,2.0586;-2.64,-.7941,2.9479; Optimization 9Agua-BF3 CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF131/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 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 11 13 13 15 16 17 19 21 23 23 25 26 26 28 29 29 2 3 4 5 18 30 6 7 13 11 19 23 17 19 21 12 15 14 16 23 21 18 20 22 24 25 26 27 28 29 30 31 1.4112 1.4353 1.3687 1.4961 1.7781 1.8323 1.0284 1.0266 1.4994 1.5123 0.9751 1.8598 0.9622 1.7015 0.9895 0.9738 0.9806 0.9627 0.9936 1.7993 1.6579 0.976 0.9678 0.9605 0.962 1.0015 1.6396 0.9715 0.9791 1.7955 0.9709 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 8 8 10 10 10 16 8 8 8 15 15 24 25 25 27 28 28 30 3 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 18 30 6 7 7 12 15 15 14 16 16 18 10 20 20 16 22 22 15 24 25 24 25 25 27 28 28 30 31 31 29 107.4133 113.2891 107.6757 110.6004 109.1261 108.6318 130.495 124.2112 115.991 117.6275 113.4197 106.32 114.6018 105.4124 112.9182 111.3676 107.1704 106.8932 123.6504 104.7966 109.4218 109.1937 107.6468 126.1645 92.4521 120.4914 110.8479 124.9286 98.6316 107.1255 109.3055 111.2878 104.8029 107.5659 130.0336 106.7141 161.5824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 19 19 11 13 2 23 26 5 5 19 19 11 13 2 23 26 6 7 8 10 15 16 18 25 28 6 7 8 10 15 16 18 25 28 13 11 23 21 23 21 17 26 29 13 11 23 21 23 21 17 26 29 8 8 1 1 1 3 8 1 5 8 8 1 1 1 3 8 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.9491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1788 168.5041 168.8496 168.0322 170.2379 163.7397 171.4192 165.0308 179.1941 184.6707 180.4285 182.6889 191.0073 181.9926 174.7004 185.9047 178.6472 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 8 8 20 20 10 10 10 20 20 20 8 8 15 15 24 24 25 25 27 27 28 31 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 29 29 2 2 2 3 3 3 5 5 5 5 5 5 17 30 11 11 11 11 13 13 13 13 23 23 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 30 30 18 18 18 30 30 30 6 7 6 7 6 7 9 29 12 15 12 15 14 16 14 16 8 24 25 8 24 25 10 22 10 22 16 22 16 22 15 24 25 15 24 25 27 28 27 28 27 28 30 31 30 31 3 3 70.9895 -166.5676 -46.4199 17.1504 -106.9439 133.6101 -163.9452 57.0933 79.7623 -59.1992 -40.8963 -179.8579 153.0343 -108.5177 -47.4274 67.8018 170.7875 -73.9833 32.3526 -87.9335 172.3865 52.1004 21.3856 154.5373 -89.6534 132.4932 -94.355 21.4543 10.439 -118.3769 -110.9739 120.2101 -87.9063 52.1044 33.2285 173.2392 54.1201 -79.2235 153.0284 -66.1651 160.4914 32.7432 -104.3913 8.8616 -10.9343 102.3186 118.5243 -128.2228 -51.7954 -179.4385 61.7121 -65.9309 24.9306 168.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00052 0.00097 0.00120 0.00123 0.00183 0.00216 0.00276 0.00338 0.00381 0.00418 0.00483 0.00520 0.00549 0.00648 0.00699 0.00889 0.00975 0.01012 0.01043 0.01079 0.01135 0.01202 0.01306 0.01395 0.01424 0.01501 0.01620 0.01686 0.01713 0.01875 0.01920 0.01945 0.02046 0.02181 0.02430 0.02475 0.02587 0.02680 0.02798 0.03191 0.03304 0.03451 0.03607 0.03793 0.04460 0.04655 0.05018 0.05926 0.06312 0.06831 0.07025 0.07330 0.07791 0.07903 0.08285 0.08825 0.09615 0.10101 0.11562 0.12093 0.14627 0.17494 0.22491 0.24175 0.28081 0.34748 0.35100 0.40513 0.40759 0.41660 0.43132 0.43962 0.47043 0.47748 0.48602 0.48827 0.49777 0.50265 0.51475 0.53783 0.53991 0.54045 0.54394 0.54539 0.55698 1.05058 Angle between quadratic step and forces= 73.98 degrees. 1 2 3 0.00389714 0.00003078 0.00000000 0.00002789 0.00000402 0.00000402 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.66677 2.71232 2.58642 2.82724 3.36014 3.46261 1.94339 1.93994 2.83341 2.85780 1.84275 3.51460 1.81837 3.21543 1.86987 1.84016 1.85303 1.81929 1.87769 3.40022 3.13302 1.84435 1.82881 1.81511 1.81795 1.89250 3.09833 1.83591 1.85015 3.39297 1.83474 1.81612 1.87472 1.97727 1.87929 1.93034 1.90461 1.89598 2.27757 2.16789 2.02443 2.05299 1.97955 1.85563 2.00018 1.83979 1.97079 1.94373 1.87048 1.86564 2.15811 1.82905 1.90977 1.90579 1.87879 2.20199 1.61359 2.10297 1.93466 2.18042 1.72145 1.86969 1.90774 1.94234 1.82916 1.87738 2.26951 1.86251 2.82015 3.12325 3.19707 2.94095 2.94698 2.93271 2.97121 2.85780 2.99183 2.88033 3.12753 3.22311 3.14907 3.18852 3.33371 3.17637 3.04910 3.24465 3.11798 1.23900 -2.90715 -0.81018 0.29933 -1.86652 2.33194 -2.86138 0.99647 1.39212 -1.03322 -0.71378 -3.13911 2.67095 -1.89399 -0.82776 1.18337 2.98080 -1.29125 0.56466 -1.53473 3.00871 0.90932 0.37325 2.69719 -1.56475 2.31244 -1.64681 0.37445 0.18220 -2.06607 -1.93686 2.09806 -1.53425 0.90939 0.57995 3.02359 0.94457 -1.38271 2.67085 -1.15480 2.80110 0.57148 -1.82197 0.15466 -0.19084 1.78580 2.06864 -2.23791 -0.90400 -3.13179 1.07708 -1.15071 0.43512 2.93241 0.00002 -0.00003 -0.00001 -0.00011 0.00002 0.00003 -0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00013 0.00022 -0.00068 0.00054 0.00283 0.00027 -0.00022 -0.00120 0.00081 -0.00017 0.00176 -0.00002 0.00136 -0.00028 -0.00003 -0.00002 0.00003 -0.00024 0.00073 0.00118 0.00000 -0.00001 -0.00004 -0.00005 -0.00010 0.00013 0.00002 -0.00015 0.00051 -0.00016 -0.00005 0.00001 -0.00026 0.00035 -0.00000 0.00004 -0.00012 -0.00405 0.00632 0.00048 0.00072 0.00094 -0.00038 -0.00153 -0.00012 -0.00185 -0.00028 -0.00016 -0.00012 0.00352 -0.00013 0.00064 -0.00046 -0.00009 0.00229 -0.00140 0.00015 0.00205 -0.00072 -0.00001 0.00013 -0.00030 -0.00075 0.00003 0.00206 0.00388 0.00029 -0.00478 0.00061 -0.00010 -0.00140 -0.00053 0.00094 -0.00115 0.00235 -0.00029 -0.00039 -0.00123 0.00061 -0.00030 -0.00033 0.00025 -0.00027 -0.00163 -0.00082 0.00025 -0.00716 -0.00732 -0.00739 0.00255 0.00287 0.00299 0.00617 0.00290 0.00594 0.00268 0.00600 0.00273 0.00545 0.00630 0.00241 0.00108 -0.00063 -0.00196 -0.00254 -0.00065 0.00062 0.00251 0.00032 -0.00145 -0.00166 -0.00058 -0.00236 -0.00256 -0.00254 -0.00422 0.00039 -0.00129 0.00004 0.00288 0.00310 0.00594 0.00063 0.00278 0.00012 -0.00165 0.00049 -0.00217 0.00407 0.00357 0.00275 0.00225 0.00216 0.00166 -0.00227 -0.01003 -0.00298 -0.01073 -0.00879 -0.00120 0.00009 -0.00013 0.00022 -0.00068 0.00054 0.00283 0.00027 -0.00023 -0.00120 0.00080 -0.00017 0.00176 -0.00002 0.00136 -0.00028 -0.00003 -0.00002 0.00003 -0.00023 0.00072 0.00118 0.00000 -0.00001 -0.00004 -0.00005 -0.00011 0.00012 0.00002 -0.00015 0.00051 -0.00016 -0.00005 0.00001 -0.00026 0.00035 -0.00001 0.00005 -0.00012 -0.00405 0.00633 0.00048 0.00072 0.00093 -0.00038 -0.00153 -0.00012 -0.00185 -0.00028 -0.00016 -0.00012 0.00352 -0.00013 0.00064 -0.00046 -0.00010 0.00229 -0.00140 0.00015 0.00205 -0.00072 -0.00001 0.00013 -0.00030 -0.00075 0.00003 0.00206 0.00387 0.00027 -0.00476 0.00061 -0.00009 -0.00140 -0.00053 0.00094 -0.00115 0.00235 -0.00030 -0.00038 -0.00123 0.00061 -0.00029 -0.00033 0.00025 -0.00027 -0.00163 -0.00081 0.00024 -0.00716 -0.00732 -0.00740 0.00255 0.00287 0.00299 0.00617 0.00290 0.00594 0.00267 0.00599 0.00273 0.00545 0.00629 0.00241 0.00108 -0.00063 -0.00196 -0.00254 -0.00065 0.00062 0.00251 0.00032 -0.00145 -0.00165 -0.00058 -0.00236 -0.00256 -0.00254 -0.00422 0.00039 -0.00129 0.00004 0.00288 0.00310 0.00594 0.00063 0.00278 0.00012 -0.00165 0.00049 -0.00217 0.00408 0.00358 0.00275 0.00225 0.00216 0.00166 -0.00226 -0.01003 -0.00297 -0.01074 -0.00880 -0.00120 2.66686 2.71219 2.58664 2.82656 3.36068 3.46544 1.94367 1.93971 2.83221 2.85860 1.84258 3.51635 1.81835 3.21679 1.86960 1.84013 1.85301 1.81932 1.87746 3.40095 3.13420 1.84436 1.82879 1.81507 1.81790 1.89240 3.09845 1.83593 1.84999 3.39347 1.83459 1.81607 1.87472 1.97701 1.87964 1.93033 1.90465 1.89586 2.27352 2.17423 2.02490 2.05371 1.98048 1.85525 1.99865 1.83967 1.96895 1.94345 1.87031 1.86551 2.16162 1.82891 1.91041 1.90533 1.87869 2.20427 1.61219 2.10312 1.93671 2.17969 1.72143 1.86982 1.90744 1.94159 1.82919 1.87944 2.27339 1.86278 2.81538 3.12386 3.19698 2.93955 2.94645 2.93366 2.97006 2.86015 2.99152 2.87995 3.12629 3.22372 3.14878 3.18820 3.33396 3.17610 3.04746 3.24384 3.11822 1.23184 -2.91447 -0.81758 0.30188 -1.86365 2.33493 -2.85522 0.99936 1.39806 -1.03055 -0.70778 -3.13638 2.67641 -1.88771 -0.82536 1.18445 2.98017 -1.29321 0.56212 -1.53538 3.00933 0.91183 0.37357 2.69573 -1.56640 2.31186 -1.64916 0.37189 0.17966 -2.07029 -1.93647 2.09677 -1.53422 0.91228 0.58305 3.02954 0.94521 -1.37993 2.67097 -1.15645 2.80160 0.56931 -1.81790 0.15824 -0.18809 1.78805 2.07080 -2.23625 -0.90626 3.14136 1.07411 -1.16145 0.42633 2.93121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.019228 0.003894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.068591e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.0447176829 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) -0.0323280467 0.000000 1.411194 0.000000 1.435298 2.294307 0.000000 1.368674 2.322074 2.305586 0.000000 1.496110 2.347747 2.388636 2.328094 0.000000 2.155104 3.270034 2.844293 2.531369 1.028400 0.000000 2.171779 2.658831 2.714495 3.267080 1.026572 1.717755 0.000000 4.097136 4.822898 3.124150 5.106507 3.862810 3.972093 3.423473 0.000000 4.424273 3.278826 4.891931 5.541984 4.499928 5.504908 4.008126 5.959695 0.000000 4.385745 5.587847 3.753584 4.874781 3.867046 3.347650 3.849008 2.384315 7.464820 0.000000 3.460110 3.547853 3.686922 4.694065 2.536040 3.133816 1.512281 3.375725 3.563379 4.408680 0.000000 3.565619 3.260931 3.865043 4.852422 2.929944 3.729255 2.015649 3.949600 2.612234 5.237438 0.973771 0.000000 3.447089 4.690797 3.899054 3.404017 2.527616 1.499376 3.083097 4.539064 6.984914 3.058777 4.307473 5.046694 0.000000 3.627161 4.920161 4.113076 3.211280 3.034056 2.073455 3.779408 5.164142 7.520361 3.566135 5.120249 5.788082 0.962728 0.000000 3.841763 4.027250 3.693535 5.118672 3.091957 3.590863 2.117366 2.642524 4.016083 4.049640 0.980582 1.554769 4.635722 5.461417 0.000000 3.877183 5.175843 3.978258 3.973699 3.028508 2.078718 3.391825 4.015393 7.378464 2.192367 4.428952 5.256604 0.993631 1.574468 4.551594 0.000000 3.711927 2.726145 4.039149 4.935339 3.785371 4.784868 3.243350 5.006031 0.962243 6.541725 2.819586 1.915283 6.258373 6.815471 3.190559 6.577771 0.000000 2.900359 1.778112 3.386731 4.045878 3.213106 4.240169 2.916650 4.943584 1.557008 6.255947 2.980526 2.258435 5.737382 6.190959 3.439111 6.129312 0.975989 0.000000 3.890335 4.844720 2.856673 4.686120 3.754682 3.681434 3.566111 0.975143 6.485457 1.701531 3.895829 4.521075 4.040211 4.544791 3.329984 3.442500 5.525758 5.302391 0.000000 3.064274 4.031995 1.920538 3.842286 3.216945 3.268520 3.196096 1.539316 5.987725 2.219657 3.779605 4.282230 3.840295 4.236995 3.376202 3.436848 5.037592 4.680014 0.967763 0.000000 4.766797 6.047215 4.362907 5.058568 4.101084 3.366408 4.202513 3.337256 8.043323 0.989494 4.886632 5.766660 2.642171 3.091237 4.666536 1.657920 7.154632 6.826119 2.678604 3.078912 0.000000 5.629817 6.860787 5.217729 5.983010 4.844107 4.116510 4.814139 3.713729 8.620437 1.574144 5.287200 6.214434 3.329626 3.836995 4.996123 2.355998 7.737235 7.499358 3.199350 3.790013 0.960515 0.000000 4.715754 4.957003 4.000066 5.978832 4.367084 4.781365 3.573438 1.859844 4.967000 4.034436 2.756366 3.060456 5.657323 6.409701 1.799320 5.314609 4.098614 4.395596 2.822108 3.110120 4.885127 5.127860 0.000000 5.674804 5.889636 4.941652 6.933019 5.263952 5.628956 4.427583 2.490021 5.586117 4.571279 3.447838 3.734542 6.409494 7.195843 2.478949 5.995146 4.786741 5.201967 3.458009 3.904948 5.402624 5.495053 0.962015 0.000000 4.593385 4.598589 3.840267 5.899229 4.510632 5.092198 3.766098 2.405763 4.397102 4.702073 2.993394 2.993088 6.138142 6.823802 2.186635 5.894469 3.547988 3.881882 3.286495 3.327428 5.587664 5.938123 1.001469 1.579812 0.000000 4.617331 4.187271 3.949788 5.903542 4.932213 5.722183 4.325926 3.705601 3.593765 5.925783 3.721914 3.303534 6.972293 7.546367 3.246659 6.895095 2.878680 3.230989 4.405009 4.125291 6.807560 7.294967 2.630803 3.124294 1.639566 0.000000 4.294477 3.639810 3.928787 5.600228 4.565244 5.453320 3.948770 4.147765 2.622498 6.193490 3.331600 2.708302 6.809559 7.387191 3.098745 6.864447 1.942210 2.402048 4.810461 4.439923 7.000914 7.525983 3.040828 3.615713 2.164547 0.971523 0.000000 4.292750 3.905222 3.469688 5.474797 4.883201 5.655887 4.460648 3.724637 3.955265 5.837967 4.178837 3.818520 6.886588 7.354420 3.758650 6.815039 3.221641 3.301385 4.249903 3.818945 6.732612 7.307485 3.123542 3.723031 2.193693 0.979056 1.545460 0.000000 3.796227 3.611256 2.770541 4.648449 4.836487 5.505650 4.784829 4.082345 4.888715 5.724369 5.054757 4.829040 6.627393 6.871979 4.767394 6.586806 4.165859 3.810280 4.206197 3.506528 6.567792 7.291128 4.270953 5.000347 3.559403 2.752778 3.078803 1.795480 0.000000 2.893936 2.923955 1.832333 3.708677 3.998140 4.620891 4.075247 3.707317 4.789701 5.056964 4.585014 4.465274 5.721595 5.927472 4.398972 5.726582 4.006077 3.488830 3.686799 2.859926 5.834624 6.615778 4.166264 5.004614 3.615797 3.107540 3.281822 2.284432 0.970905 0.000000 4.212959 3.884971 3.337619 4.877060 5.421982 6.108438 5.478870 5.012952 5.229068 6.523576 5.841093 5.541606 7.235873 7.386264 5.636933 7.262636 4.627610 4.193096 5.065162 4.309175 7.328303 8.094386 5.218755 5.938630 4.473441 3.483744 3.704441 2.523337 0.961049 1.550153 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3822,-1.6808,-.2713;.8675,-2.2095,.1162;-.1309,-.6447,-1.2323;-1.231,-2.6217,-.7884;-1.0173,-1.0798,.9428;-2.0252,-.8873,.8755;-.4949,-.3504,1.4416;-.3496,2.4041,-.5863;3.2992,-1.4188,2.1686;-2.7028,2.023,-.6338;.3825,.6282,2.1897;1.2549,.204,2.2746;-3.4893,-.5902,.7479;-3.951,-1.2167,.1811;.5478,1.4717,1.7177;-3.6433,.3158,.37;2.6981,-.8841,1.6408;2.1638,-1.5019,1.1064;-1.0759,2.0492,-1.1316;-.7957,1.1523,-1.3631;-3.625,1.8122,-.3435;-4.008,2.6164,.016;1.0913,2.7238,.5454;1.3401,3.6238,.7766;1.9167,2.2668,.2093;3.1602,1.28,-.2004;3.2168,.5517,.4401;2.9987,.8435,-1.0618;2.3051,-.0899,-2.4297;1.4481,-.442,-2.1395;2.7068,-.7634,-2.9853; 0.5275549 0.3829439 0.3171386 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= 1.56D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99297351905 -1012.99297352 1 1.009879351657e+03 -4.568082598868e+03 1.462197884056e+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= 840000000 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 80.59% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.48D+01 1.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.42D+00 1.76D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.22D-02 1.87D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.86D-05 1.01D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.66D-07 3.80D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-10 8.81D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-13 3.18D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.15D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.338 -0.490 93.688 1.110 0.954 85.148 113.226 -0.417 112.063 2.059 2.606 102.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9810.700S Fri Sep 30 00:34:34 2022 -24.66397 -24.66192 -24.64539 -19.17259 -19.16728 -19.14807 -19.14646 -19.14385 -19.14096 -19.13236 -19.12540 -19.12254 -6.87813 -1.21578 -1.17424 -1.16842 -1.07459 -1.05691 -1.04220 -1.03809 -1.03199 -1.02718 -1.02108 -1.01055 -1.00640 -0.60729 -0.60287 -0.58385 -0.56557 -0.56421 -0.56111 -0.55284 -0.55076 -0.54630 -0.54008 -0.52826 -0.51531 -0.50608 -0.46147 -0.45239 -0.44063 -0.43535 -0.43118 -0.42508 -0.42109 -0.41095 -0.40718 -0.39982 -0.39279 -0.38570 -0.38187 -0.37813 -0.37234 -0.36023 -0.34680 -0.34457 -0.34184 -0.33415 -0.33346 -0.32554 -0.31808 -0.01908 0.00221 0.01349 0.01775 0.03774 0.05577 0.06056 0.06975 0.08133 0.08457 0.09372 0.10009 0.11517 0.11727 0.12302 0.12708 0.13455 0.13863 0.14571 0.15252 0.15734 0.16206 0.16759 0.16915 0.17843 0.18142 0.19060 0.19226 0.19713 0.20682 0.20855 0.21370 0.21806 0.22352 0.22604 0.23396 0.23677 0.23814 0.24399 0.25154 0.25641 0.25709 0.26128 0.26588 0.27276 0.27643 0.27918 0.28590 0.29193 0.29302 0.30099 0.30487 0.31214 0.31439 0.32357 0.32578 0.33631 0.34277 0.35160 0.36398 0.37028 0.38475 0.38700 0.39199 0.41108 0.42900 0.43771 0.44874 0.45568 0.46250 0.47521 0.48759 0.49364 0.50609 0.51051 0.52833 0.53696 0.54037 0.54491 0.55351 0.55665 0.56327 0.57511 0.57757 0.59612 0.59927 0.61069 0.61954 0.62326 0.63390 0.65060 0.65571 0.67115 0.69223 0.70673 0.77336 0.91929 0.93103 0.94129 0.94714 0.95328 0.96018 0.98397 0.98594 0.99353 1.00546 1.01026 1.01378 1.02699 1.03453 1.03604 1.04337 1.04540 1.05230 1.06066 1.06852 1.07328 1.08687 1.09535 1.10069 1.10608 1.12176 1.13879 1.13927 1.17938 1.22406 1.24534 1.24756 1.26377 1.26781 1.28275 1.29361 1.30490 1.30995 1.31885 1.32161 1.32817 1.34310 1.34866 1.35471 1.36308 1.36678 1.38372 1.39131 1.39451 1.40022 1.41003 1.42241 1.43749 1.44686 1.44796 1.45364 1.46581 1.47921 1.49741 1.50925 1.51965 1.53253 1.53953 1.55023 1.55396 1.56094 1.58596 1.59200 1.60923 1.62494 1.62910 1.63644 1.66737 1.68707 1.69991 1.71113 1.71977 1.73248 1.74993 1.76399 1.78065 1.78660 1.83615 1.85087 1.91166 1.95180 1.98690 2.00567 2.01103 2.01788 2.02450 2.03357 2.07579 2.09928 2.14882 2.18883 2.21495 2.23233 2.25490 2.27688 2.29831 2.31044 2.31595 2.32416 2.35076 2.35874 2.37018 2.37552 2.40271 2.42022 2.45521 2.46981 2.48811 2.52343 2.55695 2.60401 2.61674 2.64860 2.66084 2.69135 2.70068 2.71454 2.73835 2.75718 2.81720 2.83226 2.86761 2.88398 3.04770 3.06431 3.08707 3.09808 3.11059 3.11675 3.13024 3.13419 3.14162 3.15124 3.15188 3.16410 3.16904 3.19849 3.20820 3.21846 3.23981 3.25847 3.28421 3.28846 3.29633 3.30263 3.30877 3.32581 3.33352 3.35939 3.46050 3.63894 3.66823 3.69133 3.70028 3.70744 3.72261 3.73441 3.75056 3.77494 3.79314 3.80726 3.80923 3.81706 3.82591 3.83263 3.87048 3.87812 3.88662 3.89289 3.89894 3.90273 3.91576 3.91802 3.92443 3.94773 3.95258 3.97588 4.07465 4.23618 4.25433 4.39010 4.64295 4.66259 4.95763 4.95962 4.96714 4.98244 4.99218 5.00509 5.01387 5.05168 5.05857 5.32360 5.35040 5.37280 5.38276 5.38681 5.42400 5.45337 5.47614 5.55689 5.63087 5.64521 5.64854 5.65337 5.66199 5.67313 5.70224 5.71656 5.82278 6.32526 6.33369 6.38127 6.41592 6.42728 6.46071 6.56870 6.65524 6.67387 14.55031 49.86747 49.87459 49.87702 49.88653 49.90204 49.92332 49.92884 49.93350 49.95840 66.82694 66.83687 66.85112 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957387 -0.388090 -0.447080 -0.312379 -0.946116 0.591605 0.546093 0.379610 0.315565 0.413026 -0.680861 0.330047 -0.697318 0.273772 0.398212 0.445957 -0.660345 0.288740 -0.634955 0.287041 -0.709977 0.287177 -0.782288 0.304257 0.410970 -0.663705 0.341144 0.384942 -0.621024 0.303827 0.284766 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.957387 -0.388090 -0.447080 -0.312379 0.191581 0.047399 0.022410 -0.056039 0.031696 -0.009774 -0.067061 0.062382 -0.032431 -0.00000 7.18124161e-01 4.59681446e-01 7.53810896e-01 1.01337740e+02 -4.89680612e-01 9.36882189e+01 1.11025107e+00 9.53974891e-01 8.51477912e+01 -5.0297 -2.1694 0.0010 0.0011 0.0011 1.4321 30.8103 41.1513 47.4767 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 30.8073 41.1501 47.4759 49.7724 52.1700 55.6922 59.5557 69.3169 79.9060 88.2635 110.3086 142.1610 161.6679 163.5830 177.7444 181.4500 190.3391 194.1640 204.1076 219.1200 232.1730 243.2897 288.3578 289.3460 294.8207 318.6487 329.7951 337.9846 345.2589 365.5302 367.0638 380.9410 403.7548 451.5555 463.1135 492.6083 500.2215 511.3310 523.3774 544.9309 562.2868 576.6450 598.4897 650.5390 665.5809 677.2568 690.7242 741.0807 757.5282 812.1930 820.5500 870.7606 927.6784 941.7715 998.5136 1080.5557 1115.0484 1140.1598 1160.0429 1328.6982 1628.5462 1632.2111 1650.0425 1653.1995 1684.6301 1695.5696 1705.5708 1721.7801 1760.1494 2585.5028 2726.5094 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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) 0 1-A -1012.9929735 1.2E-9 3.28E-5 0.2411783 0.2666434 -1012.7263301 -1012.7253859 -1012.807112 8.4254086,-1.2792294,-7.1461792,4.8291163,1.9015277,-3.5674612 C01 [X(B1F3H18O9)] -0.6117017 0.805029 -0.5224841 1.9178949 -0.042647 -0.0122282 0.0165232 1.9534342 0.0442086 -0.1258158 -0.0076726 1.8328811 -1.158861 0.0558996 -0.1921708 0.040299 -0.5637471 0.0226816 -0.1720813 0.0384828 -0.5177606 -0.6258225 -0.039315 0.070442 -0.0434993 -0.7318256 -0.303607 0.0898747 -0.3191719 -0.9898139 -0.5845296 0.2379628 -0.0160881 0.2169193 -1.0121866 0.0523033 -0.0087022 0.093651 -0.460352 -1.3558774 0.1426668 0.117921 0.1901458 -1.0574665 0.258741 0.1540047 0.2611699 -0.780686 1.5421356 -0.1247168 -0.0461833 -0.1377589 0.2451171 0.0512376 -0.0019144 0.0481408 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0613,-1.6605,-.2689;-1.426,-1.7478,-.6171;.0251,-.8935,.9412;.5355,-2.8817,-.1087;.6414,-.9254,-1.3663;1.6665,-1.0068,-1.3789;.3038,.0152,-1.6014;1.0071,2.0705,1.0446;-3.6722,.1292,-2.0944;3.1741,1.1356,.7053;-.3234,1.3407,-1.9708;-1.2803,1.1783,-2.0491;3.1617,-1.1169,-1.364;3.4719,-1.9651,-1.0307;-.2326,2.0395,-1.2889;3.5711,-.4113,-.7966;-2.9224,.3403,-1.5296;-2.5418,-.5085,-1.2343;1.6428,1.4175,1.3916;1.1484,.5863,1.4277;3.9898,.7954,.2604;4.5514,1.5499,.0656;-.3586,3.0211,.2139;-.3726,3.9825,.2442;-1.2554,2.7031,.5263;-2.691,1.972,.8307;-2.9742,1.4796,.0425;-2.603,1.2937,1.5312;-2.106,-.1129,2.5303;-1.3905,-.5692,2.0586;-2.64,-.7941,2.9479; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0613,-1.6605,-.2689;-1.426,-1.7478,-.6171;.0251,-.8935,.9412;.5355,-2.8817,-.1087;.6414,-.9254,-1.3663;1.6665,-1.0068,-1.3789;.3038,.0152,-1.6014;1.0071,2.0705,1.0446;-3.6722,.1292,-2.0944;3.1741,1.1356,.7053;-.3234,1.3407,-1.9708;-1.2803,1.1783,-2.0491;3.1617,-1.1169,-1.364;3.4719,-1.9651,-1.0307;-.2326,2.0395,-1.2889;3.5711,-.4113,-.7966;-2.9224,.3403,-1.5296;-2.5418,-.5085,-1.2343;1.6428,1.4175,1.3916;1.1484,.5863,1.4277;3.9898,.7954,.2604;4.5514,1.5499,.0656;-.3586,3.0211,.2139;-.3726,3.9825,.2442;-1.2554,2.7031,.5263;-2.691,1.972,.8307;-2.9742,1.4796,.0425;-2.603,1.2937,1.5312;-2.106,-.1129,2.5303;-1.3905,-.5692,2.0586;-2.64,-.7941,2.9479; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1083.0447176829 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) -0.0323280467 0.000000 1.411194 0.000000 1.435298 2.294307 0.000000 1.368674 2.322074 2.305586 0.000000 1.496110 2.347747 2.388636 2.328094 0.000000 2.155104 3.270034 2.844293 2.531369 1.028400 0.000000 2.171779 2.658831 2.714495 3.267080 1.026572 1.717755 0.000000 4.097136 4.822898 3.124150 5.106507 3.862810 3.972093 3.423473 0.000000 4.424273 3.278826 4.891931 5.541984 4.499928 5.504908 4.008126 5.959695 0.000000 4.385745 5.587847 3.753584 4.874781 3.867046 3.347650 3.849008 2.384315 7.464820 0.000000 3.460110 3.547853 3.686922 4.694065 2.536040 3.133816 1.512281 3.375725 3.563379 4.408680 0.000000 3.565619 3.260931 3.865043 4.852422 2.929944 3.729255 2.015649 3.949600 2.612234 5.237438 0.973771 0.000000 3.447089 4.690797 3.899054 3.404017 2.527616 1.499376 3.083097 4.539064 6.984914 3.058777 4.307473 5.046694 0.000000 3.627161 4.920161 4.113076 3.211280 3.034056 2.073455 3.779408 5.164142 7.520361 3.566135 5.120249 5.788082 0.962728 0.000000 3.841763 4.027250 3.693535 5.118672 3.091957 3.590863 2.117366 2.642524 4.016083 4.049640 0.980582 1.554769 4.635722 5.461417 0.000000 3.877183 5.175843 3.978258 3.973699 3.028508 2.078718 3.391825 4.015393 7.378464 2.192367 4.428952 5.256604 0.993631 1.574468 4.551594 0.000000 3.711927 2.726145 4.039149 4.935339 3.785371 4.784868 3.243350 5.006031 0.962243 6.541725 2.819586 1.915283 6.258373 6.815471 3.190559 6.577771 0.000000 2.900359 1.778112 3.386731 4.045878 3.213106 4.240169 2.916650 4.943584 1.557008 6.255947 2.980526 2.258435 5.737382 6.190959 3.439111 6.129312 0.975989 0.000000 3.890335 4.844720 2.856673 4.686120 3.754682 3.681434 3.566111 0.975143 6.485457 1.701531 3.895829 4.521075 4.040211 4.544791 3.329984 3.442500 5.525758 5.302391 0.000000 3.064274 4.031995 1.920538 3.842286 3.216945 3.268520 3.196096 1.539316 5.987725 2.219657 3.779605 4.282230 3.840295 4.236995 3.376202 3.436848 5.037592 4.680014 0.967763 0.000000 4.766797 6.047215 4.362907 5.058568 4.101084 3.366408 4.202513 3.337256 8.043323 0.989494 4.886632 5.766660 2.642171 3.091237 4.666536 1.657920 7.154632 6.826119 2.678604 3.078912 0.000000 5.629817 6.860787 5.217729 5.983010 4.844107 4.116510 4.814139 3.713729 8.620437 1.574144 5.287200 6.214434 3.329626 3.836995 4.996123 2.355998 7.737235 7.499358 3.199350 3.790013 0.960515 0.000000 4.715754 4.957003 4.000066 5.978832 4.367084 4.781365 3.573438 1.859844 4.967000 4.034436 2.756366 3.060456 5.657323 6.409701 1.799320 5.314609 4.098614 4.395596 2.822108 3.110120 4.885127 5.127860 0.000000 5.674804 5.889636 4.941652 6.933019 5.263952 5.628956 4.427583 2.490021 5.586117 4.571279 3.447838 3.734542 6.409494 7.195843 2.478949 5.995146 4.786741 5.201967 3.458009 3.904948 5.402624 5.495053 0.962015 0.000000 4.593385 4.598589 3.840267 5.899229 4.510632 5.092198 3.766098 2.405763 4.397102 4.702073 2.993394 2.993088 6.138142 6.823802 2.186635 5.894469 3.547988 3.881882 3.286495 3.327428 5.587664 5.938123 1.001469 1.579812 0.000000 4.617331 4.187271 3.949788 5.903542 4.932213 5.722183 4.325926 3.705601 3.593765 5.925783 3.721914 3.303534 6.972293 7.546367 3.246659 6.895095 2.878680 3.230989 4.405009 4.125291 6.807560 7.294967 2.630803 3.124294 1.639566 0.000000 4.294477 3.639810 3.928787 5.600228 4.565244 5.453320 3.948770 4.147765 2.622498 6.193490 3.331600 2.708302 6.809559 7.387191 3.098745 6.864447 1.942210 2.402048 4.810461 4.439923 7.000914 7.525983 3.040828 3.615713 2.164547 0.971523 0.000000 4.292750 3.905222 3.469688 5.474797 4.883201 5.655887 4.460648 3.724637 3.955265 5.837967 4.178837 3.818520 6.886588 7.354420 3.758650 6.815039 3.221641 3.301385 4.249903 3.818945 6.732612 7.307485 3.123542 3.723031 2.193693 0.979056 1.545460 0.000000 3.796227 3.611256 2.770541 4.648449 4.836487 5.505650 4.784829 4.082345 4.888715 5.724369 5.054757 4.829040 6.627393 6.871979 4.767394 6.586806 4.165859 3.810280 4.206197 3.506528 6.567792 7.291128 4.270953 5.000347 3.559403 2.752778 3.078803 1.795480 0.000000 2.893936 2.923955 1.832333 3.708677 3.998140 4.620891 4.075247 3.707317 4.789701 5.056964 4.585014 4.465274 5.721595 5.927472 4.398972 5.726582 4.006077 3.488830 3.686799 2.859926 5.834624 6.615778 4.166264 5.004614 3.615797 3.107540 3.281822 2.284432 0.970905 0.000000 4.212959 3.884971 3.337619 4.877060 5.421982 6.108438 5.478870 5.012952 5.229068 6.523576 5.841093 5.541606 7.235873 7.386264 5.636933 7.262636 4.627610 4.193096 5.065162 4.309175 7.328303 8.094386 5.218755 5.938630 4.473441 3.483744 3.704441 2.523337 0.961049 1.550153 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3822,-1.6808,-.2713;.8675,-2.2095,.1162;-.1309,-.6447,-1.2323;-1.231,-2.6217,-.7884;-1.0173,-1.0798,.9428;-2.0252,-.8873,.8755;-.4949,-.3504,1.4416;-.3496,2.4041,-.5863;3.2992,-1.4188,2.1686;-2.7028,2.023,-.6338;.3825,.6282,2.1897;1.2549,.204,2.2746;-3.4893,-.5902,.7479;-3.951,-1.2167,.1811;.5478,1.4717,1.7177;-3.6433,.3158,.37;2.6981,-.8841,1.6408;2.1638,-1.5019,1.1064;-1.0759,2.0492,-1.1316;-.7957,1.1523,-1.3631;-3.625,1.8122,-.3435;-4.008,2.6164,.016;1.0913,2.7238,.5454;1.3401,3.6238,.7766;1.9167,2.2668,.2093;3.1602,1.28,-.2004;3.2168,.5517,.4401;2.9987,.8435,-1.0618;2.3051,-.0899,-2.4297;1.4481,-.442,-2.1395;2.7068,-.7634,-2.9853; 0.5275549 0.3829439 0.3171386 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= 1.56D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99297351905 -1012.99297352 1 1.009879362208e+03 -4.568082602171e+03 1.462197876808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT90.900S Fri Sep 30 00:34:45 2022 -24.66397 -24.66192 -24.64539 -19.17259 -19.16728 -19.14807 -19.14646 -19.14385 -19.14096 -19.13236 -19.12540 -19.12254 -6.87813 -1.21578 -1.17424 -1.16842 -1.07459 -1.05691 -1.04220 -1.03809 -1.03199 -1.02718 -1.02108 -1.01055 -1.00640 -0.60729 -0.60287 -0.58385 -0.56557 -0.56421 -0.56111 -0.55284 -0.55076 -0.54630 -0.54008 -0.52826 -0.51531 -0.50608 -0.46147 -0.45239 -0.44063 -0.43535 -0.43118 -0.42508 -0.42109 -0.41095 -0.40718 -0.39982 -0.39279 -0.38570 -0.38187 -0.37813 -0.37234 -0.36023 -0.34680 -0.34457 -0.34184 -0.33415 -0.33346 -0.32554 -0.31808 -0.01908 0.00221 0.01349 0.01775 0.03774 0.05577 0.06056 0.06975 0.08133 0.08457 0.09372 0.10009 0.11517 0.11727 0.12302 0.12708 0.13455 0.13863 0.14571 0.15252 0.15734 0.16206 0.16759 0.16915 0.17843 0.18142 0.19060 0.19226 0.19713 0.20682 0.20855 0.21370 0.21806 0.22352 0.22604 0.23396 0.23677 0.23814 0.24399 0.25154 0.25641 0.25709 0.26128 0.26588 0.27276 0.27643 0.27918 0.28590 0.29193 0.29302 0.30099 0.30487 0.31214 0.31439 0.32357 0.32578 0.33631 0.34277 0.35160 0.36398 0.37028 0.38475 0.38700 0.39199 0.41108 0.42900 0.43771 0.44874 0.45568 0.46250 0.47521 0.48759 0.49364 0.50609 0.51051 0.52833 0.53696 0.54037 0.54491 0.55351 0.55665 0.56327 0.57511 0.57757 0.59612 0.59926 0.61069 0.61954 0.62326 0.63390 0.65060 0.65571 0.67115 0.69223 0.70673 0.77336 0.91929 0.93103 0.94129 0.94714 0.95328 0.96018 0.98397 0.98594 0.99353 1.00546 1.01026 1.01378 1.02699 1.03453 1.03604 1.04337 1.04540 1.05230 1.06066 1.06852 1.07328 1.08687 1.09535 1.10069 1.10608 1.12176 1.13879 1.13927 1.17938 1.22406 1.24534 1.24756 1.26377 1.26781 1.28275 1.29361 1.30490 1.30995 1.31885 1.32161 1.32817 1.34310 1.34866 1.35471 1.36308 1.36678 1.38372 1.39131 1.39451 1.40022 1.41003 1.42241 1.43749 1.44686 1.44796 1.45364 1.46581 1.47921 1.49741 1.50925 1.51965 1.53253 1.53953 1.55023 1.55396 1.56094 1.58596 1.59200 1.60923 1.62494 1.62910 1.63644 1.66737 1.68707 1.69991 1.71113 1.71977 1.73248 1.74993 1.76399 1.78065 1.78660 1.83615 1.85087 1.91166 1.95180 1.98690 2.00567 2.01103 2.01788 2.02450 2.03357 2.07579 2.09928 2.14882 2.18883 2.21495 2.23233 2.25490 2.27688 2.29831 2.31044 2.31595 2.32416 2.35076 2.35874 2.37018 2.37552 2.40271 2.42022 2.45521 2.46981 2.48811 2.52343 2.55695 2.60401 2.61674 2.64860 2.66084 2.69135 2.70068 2.71454 2.73835 2.75718 2.81720 2.83226 2.86761 2.88398 3.04770 3.06431 3.08707 3.09808 3.11059 3.11675 3.13024 3.13419 3.14162 3.15124 3.15188 3.16410 3.16904 3.19849 3.20820 3.21846 3.23981 3.25847 3.28421 3.28846 3.29633 3.30263 3.30877 3.32581 3.33352 3.35939 3.46050 3.63894 3.66823 3.69133 3.70028 3.70744 3.72261 3.73441 3.75056 3.77494 3.79314 3.80726 3.80923 3.81706 3.82591 3.83263 3.87048 3.87812 3.88662 3.89289 3.89894 3.90273 3.91576 3.91802 3.92443 3.94773 3.95258 3.97588 4.07465 4.23618 4.25433 4.39009 4.64295 4.66259 4.95763 4.95962 4.96714 4.98244 4.99218 5.00509 5.01387 5.05168 5.05857 5.32360 5.35040 5.37280 5.38276 5.38681 5.42400 5.45337 5.47614 5.55689 5.63087 5.64521 5.64853 5.65337 5.66199 5.67313 5.70224 5.71656 5.82278 6.32526 6.33369 6.38127 6.41592 6.42728 6.46071 6.56870 6.65524 6.67387 14.55031 49.86747 49.87459 49.87702 49.88653 49.90204 49.92332 49.92884 49.93350 49.95840 66.82694 66.83687 66.85112 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957387 -0.388090 -0.447080 -0.312379 -0.946116 0.591605 0.546093 0.379610 0.315565 0.413026 -0.680861 0.330047 -0.697318 0.273772 0.398212 0.445957 -0.660345 0.288740 -0.634955 0.287041 -0.709977 0.287177 -0.782288 0.304257 0.410970 -0.663705 0.341144 0.384942 -0.621024 0.303827 0.284766 -0.00000 1.8253 1.1684 1.9160 2.8927 -69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959 6.3483 0.0531 -6.4014 -10.3449 3.1647 5.0959 -23.6173 66.6769 -16.7928 3.0477 -30.0540 14.6734 44.3574 -28.4082 27.6338 -5.7132 -2069.6058 -1174.1529 -807.2458 -170.3529 57.0285 -41.6585 52.3869 2.5708 34.0153 -460.4806 -447.8217 -356.0314 37.0404 3.2446 -55.9110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-231 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF131 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929735 RMSD=1.871e-09 Dipole=-0.6117021,0.8050298,-0.5224842 Quadrupole=8.4254087,-1.279229,-7.1461797,4.8291139,1.9015262,-3.5674594 PG=C01 [X(B1F3H18O9)] 0 -0.0612590523 -1.6604621952 -0.2689367294 0 -1.4260350403 -1.7477815953 -0.617118033 0 0.0250786121 -0.8935412358 0.941210936 0 0.5355431451 -2.8817022824 -0.108725354 0 0.6413866016 -0.9253646467 -1.3663274653 0 1.6664830992 -1.0067557379 -1.378913797 0 0.3038383204 0.0151895498 -1.6014226264 0 1.0070819806 2.0704575526 1.0446101668 0 -3.6722194519 0.129168915 -2.0944177381 0 3.1740904343 1.1356170652 0.7053406605 0 -0.3234164519 1.3407431054 -1.9708186576 0 -1.2803435857 1.1782852353 -2.0491015201 0 3.1617367327 -1.1168647051 -1.3640283635 0 3.4718890175 -1.9651377158 -1.0307348171 0 -0.2326382621 2.0394752864 -1.2888561474 0 3.5710697859 -0.4113384296 -0.7965940771 0 -2.922371525 0.3403425034 -1.529577509 0 -2.5418239594 -0.5084979544 -1.234266338 0 1.6427945912 1.4174663048 1.3915633421 0 1.1484250383 0.5862870942 1.427694537 0 3.989778099 0.7954093022 0.2603556601 0 4.5514069474 1.5498746055 0.0655606352 0 -0.3586356576 3.0210778892 0.2138530447 0 -0.372612537 3.9825136976 0.2441785601 0 -1.2554031743 2.7031088729 0.5263336421 0 -2.6910297744 1.9720071718 0.8307084018 0 -2.9742130646 1.4796375867 0.0425231168 0 -2.6030097191 1.2936576477 1.5311691763 0 -2.1059790772 -0.1129300459 2.5302784203 0 -1.3904778851 -0.569206626 2.0585520467 0 -2.6400374976 -0.7940732417 2.9479402972 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0613,-1.6605,-.2689;-1.426,-1.7478,-.6171;.0251,-.8935,.9412;.5355,-2.8817,-.1087;.6414,-.9254,-1.3663;1.6665,-1.0068,-1.3789;.3038,.0152,-1.6014;1.0071,2.0705,1.0446;-3.6722,.1292,-2.0944;3.1741,1.1356,.7053;-.3234,1.3407,-1.9708;-1.2803,1.1783,-2.0491;3.1617,-1.1169,-1.364;3.4719,-1.9651,-1.0307;-.2326,2.0395,-1.2889;3.5711,-.4113,-.7966;-2.9224,.3403,-1.5296;-2.5418,-.5085,-1.2343;1.6428,1.4175,1.3916;1.1484,.5863,1.4277;3.9898,.7954,.2604;4.5514,1.5499,.0656;-.3586,3.0211,.2139;-.3726,3.9825,.2442;-1.2554,2.7031,.5263;-2.691,1.972,.8307;-2.9742,1.4796,.0425;-2.603,1.2937,1.5312;-2.106,-.1129,2.5303;-1.3905,-.5692,2.0586;-2.64,-.7941,2.9479; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1083.0447176829 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) -0.0323280467 0.000000 1.411194 0.000000 1.435298 2.294307 0.000000 1.368674 2.322074 2.305586 0.000000 1.496110 2.347747 2.388636 2.328094 0.000000 2.155104 3.270034 2.844293 2.531369 1.028400 0.000000 2.171779 2.658831 2.714495 3.267080 1.026572 1.717755 0.000000 4.097136 4.822898 3.124150 5.106507 3.862810 3.972093 3.423473 0.000000 4.424273 3.278826 4.891931 5.541984 4.499928 5.504908 4.008126 5.959695 0.000000 4.385745 5.587847 3.753584 4.874781 3.867046 3.347650 3.849008 2.384315 7.464820 0.000000 3.460110 3.547853 3.686922 4.694065 2.536040 3.133816 1.512281 3.375725 3.563379 4.408680 0.000000 3.565619 3.260931 3.865043 4.852422 2.929944 3.729255 2.015649 3.949600 2.612234 5.237438 0.973771 0.000000 3.447089 4.690797 3.899054 3.404017 2.527616 1.499376 3.083097 4.539064 6.984914 3.058777 4.307473 5.046694 0.000000 3.627161 4.920161 4.113076 3.211280 3.034056 2.073455 3.779408 5.164142 7.520361 3.566135 5.120249 5.788082 0.962728 0.000000 3.841763 4.027250 3.693535 5.118672 3.091957 3.590863 2.117366 2.642524 4.016083 4.049640 0.980582 1.554769 4.635722 5.461417 0.000000 3.877183 5.175843 3.978258 3.973699 3.028508 2.078718 3.391825 4.015393 7.378464 2.192367 4.428952 5.256604 0.993631 1.574468 4.551594 0.000000 3.711927 2.726145 4.039149 4.935339 3.785371 4.784868 3.243350 5.006031 0.962243 6.541725 2.819586 1.915283 6.258373 6.815471 3.190559 6.577771 0.000000 2.900359 1.778112 3.386731 4.045878 3.213106 4.240169 2.916650 4.943584 1.557008 6.255947 2.980526 2.258435 5.737382 6.190959 3.439111 6.129312 0.975989 0.000000 3.890335 4.844720 2.856673 4.686120 3.754682 3.681434 3.566111 0.975143 6.485457 1.701531 3.895829 4.521075 4.040211 4.544791 3.329984 3.442500 5.525758 5.302391 0.000000 3.064274 4.031995 1.920538 3.842286 3.216945 3.268520 3.196096 1.539316 5.987725 2.219657 3.779605 4.282230 3.840295 4.236995 3.376202 3.436848 5.037592 4.680014 0.967763 0.000000 4.766797 6.047215 4.362907 5.058568 4.101084 3.366408 4.202513 3.337256 8.043323 0.989494 4.886632 5.766660 2.642171 3.091237 4.666536 1.657920 7.154632 6.826119 2.678604 3.078912 0.000000 5.629817 6.860787 5.217729 5.983010 4.844107 4.116510 4.814139 3.713729 8.620437 1.574144 5.287200 6.214434 3.329626 3.836995 4.996123 2.355998 7.737235 7.499358 3.199350 3.790013 0.960515 0.000000 4.715754 4.957003 4.000066 5.978832 4.367084 4.781365 3.573438 1.859844 4.967000 4.034436 2.756366 3.060456 5.657323 6.409701 1.799320 5.314609 4.098614 4.395596 2.822108 3.110120 4.885127 5.127860 0.000000 5.674804 5.889636 4.941652 6.933019 5.263952 5.628956 4.427583 2.490021 5.586117 4.571279 3.447838 3.734542 6.409494 7.195843 2.478949 5.995146 4.786741 5.201967 3.458009 3.904948 5.402624 5.495053 0.962015 0.000000 4.593385 4.598589 3.840267 5.899229 4.510632 5.092198 3.766098 2.405763 4.397102 4.702073 2.993394 2.993088 6.138142 6.823802 2.186635 5.894469 3.547988 3.881882 3.286495 3.327428 5.587664 5.938123 1.001469 1.579812 0.000000 4.617331 4.187271 3.949788 5.903542 4.932213 5.722183 4.325926 3.705601 3.593765 5.925783 3.721914 3.303534 6.972293 7.546367 3.246659 6.895095 2.878680 3.230989 4.405009 4.125291 6.807560 7.294967 2.630803 3.124294 1.639566 0.000000 4.294477 3.639810 3.928787 5.600228 4.565244 5.453320 3.948770 4.147765 2.622498 6.193490 3.331600 2.708302 6.809559 7.387191 3.098745 6.864447 1.942210 2.402048 4.810461 4.439923 7.000914 7.525983 3.040828 3.615713 2.164547 0.971523 0.000000 4.292750 3.905222 3.469688 5.474797 4.883201 5.655887 4.460648 3.724637 3.955265 5.837967 4.178837 3.818520 6.886588 7.354420 3.758650 6.815039 3.221641 3.301385 4.249903 3.818945 6.732612 7.307485 3.123542 3.723031 2.193693 0.979056 1.545460 0.000000 3.796227 3.611256 2.770541 4.648449 4.836487 5.505650 4.784829 4.082345 4.888715 5.724369 5.054757 4.829040 6.627393 6.871979 4.767394 6.586806 4.165859 3.810280 4.206197 3.506528 6.567792 7.291128 4.270953 5.000347 3.559403 2.752778 3.078803 1.795480 0.000000 2.893936 2.923955 1.832333 3.708677 3.998140 4.620891 4.075247 3.707317 4.789701 5.056964 4.585014 4.465274 5.721595 5.927472 4.398972 5.726582 4.006077 3.488830 3.686799 2.859926 5.834624 6.615778 4.166264 5.004614 3.615797 3.107540 3.281822 2.284432 0.970905 0.000000 4.212959 3.884971 3.337619 4.877060 5.421982 6.108438 5.478870 5.012952 5.229068 6.523576 5.841093 5.541606 7.235873 7.386264 5.636933 7.262636 4.627610 4.193096 5.065162 4.309175 7.328303 8.094386 5.218755 5.938630 4.473441 3.483744 3.704441 2.523337 0.961049 1.550153 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3822,-1.6808,-.2713;.8675,-2.2095,.1162;-.1309,-.6447,-1.2323;-1.231,-2.6217,-.7884;-1.0173,-1.0798,.9428;-2.0252,-.8873,.8755;-.4949,-.3504,1.4416;-.3496,2.4041,-.5863;3.2992,-1.4188,2.1686;-2.7028,2.023,-.6338;.3825,.6282,2.1897;1.2549,.204,2.2746;-3.4893,-.5902,.7479;-3.951,-1.2167,.1811;.5478,1.4717,1.7177;-3.6433,.3158,.37;2.6981,-.8841,1.6408;2.1638,-1.5019,1.1064;-1.0759,2.0492,-1.1316;-.7957,1.1523,-1.3631;-3.625,1.8122,-.3435;-4.008,2.6164,.016;1.0913,2.7238,.5454;1.3401,3.6238,.7766;1.9167,2.2668,.2093;3.1602,1.28,-.2004;3.2168,.5517,.4401;2.9987,.8435,-1.0618;2.3051,-.0899,-2.4297;1.4481,-.442,-2.1395;2.7068,-.7634,-2.9853; 0.5275549 0.3829439 0.3171386 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= 1.56D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99297351905 -1012.99297352 1 1.009879362208e+03 -4.568082602171e+03 1.462197876808e+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. 1 Singlet-A 7.4304 166.86 0.0079 0.000 61 62 0.65920 61 63 -0.20662 -1012.71991243 2 Singlet-A 7.5219 164.83 0.0431 0.000 60 62 0.69395 3 Singlet-A 7.7034 160.95 0.0268 0.000 58 62 0.59801 58 64 0.24253 59 62 -0.23709 4 Singlet-A 7.8590 157.76 0.0272 0.000 58 62 0.21642 59 62 0.48029 59 63 -0.29887 59 66 0.11779 61 63 0.27256 5 Singlet-A 7.9828 155.31 0.0168 0.000 55 62 -0.23413 56 62 0.18519 57 62 0.60943 6 Singlet-A 8.0219 154.56 0.0205 0.000 55 62 0.18837 56 62 0.31783 56 65 -0.10496 59 62 -0.20448 61 62 0.19616 61 63 0.49099 7 Singlet-A 8.0695 153.65 0.0671 0.000 55 62 0.23442 55 65 -0.10986 56 62 0.47701 56 65 -0.11928 59 62 0.20789 61 62 -0.10333 61 63 -0.31271 8 Singlet-A 8.1615 151.91 0.0564 0.000 54 62 -0.21908 55 62 0.43036 55 63 -0.17885 56 62 -0.21770 56 63 0.13718 57 62 0.23062 57 63 -0.27241 9 Singlet-A 8.2106 151.01 0.0338 0.000 54 62 0.58061 54 63 0.16724 54 64 -0.11798 55 62 0.22616 60 63 -0.11144 10 Singlet-A 8.3455 148.56 0.0130 0.000 54 62 0.11474 60 63 0.60511 60 64 -0.14373 60 65 0.24108 11 Singlet-A 8.3577 148.35 0.0290 0.000 58 62 0.11104 58 63 0.17312 59 62 0.32870 59 63 0.50925 59 66 -0.14739 60 63 -0.11097 61 63 0.10941 61 65 0.10530 12 Singlet-A 8.4201 147.25 0.0094 0.000 58 62 -0.23577 58 64 0.41811 58 65 0.10902 59 64 -0.17937 60 64 0.30228 61 64 -0.19648 61 65 -0.20825 13 Singlet-A 8.4294 147.09 0.0014 0.000 58 64 0.10592 59 63 -0.11090 60 64 0.12706 61 65 0.63933 14 Singlet-A 8.4680 146.42 0.0005 0.000 60 64 0.24052 61 64 0.63187 15 Singlet-A 8.5142 145.62 0.0109 0.000 55 62 0.25514 55 63 0.21819 56 62 -0.19957 56 63 -0.21477 57 62 0.23176 57 63 0.42770 57 65 -0.10027 16 Singlet-A 8.5363 145.24 0.0037 0.000 58 64 -0.33218 58 65 -0.10138 59 64 0.10338 60 64 0.51957 60 65 0.17538 61 64 -0.15785 17 Singlet-A 8.6214 143.81 0.0089 0.000 58 63 0.54186 58 64 -0.11838 59 63 -0.17679 60 63 0.17562 60 65 -0.30252 18 Singlet-A 8.6437 143.44 0.0108 0.000 58 63 0.35480 59 63 -0.10918 60 63 -0.22538 60 64 -0.13447 60 65 0.50816 19 Singlet-A 8.7388 141.88 0.0092 0.000 55 63 -0.15908 55 65 0.10614 56 63 0.44753 56 65 0.17553 57 63 0.37508 61 66 -0.11495 20 Singlet-A 8.7676 141.41 0.0068 0.000 55 62 0.13230 55 63 0.36813 55 65 0.18287 56 62 0.10168 56 65 0.24898 57 63 -0.21288 58 65 -0.12455 59 65 -0.20953 61 66 -0.25718 PT6912.700S Fri Sep 30 00:49:10 2022 -24.66397 -24.66192 -24.64539 -19.17259 -19.16728 -19.14807 -19.14646 -19.14385 -19.14096 -19.13236 -19.12540 -19.12254 -6.87813 -1.21578 -1.17424 -1.16842 -1.07459 -1.05691 -1.04220 -1.03809 -1.03199 -1.02718 -1.02108 -1.01055 -1.00640 -0.60729 -0.60287 -0.58385 -0.56557 -0.56421 -0.56111 -0.55284 -0.55076 -0.54630 -0.54008 -0.52826 -0.51531 -0.50608 -0.46147 -0.45239 -0.44063 -0.43535 -0.43118 -0.42508 -0.42109 -0.41095 -0.40718 -0.39982 -0.39279 -0.38570 -0.38187 -0.37813 -0.37234 -0.36023 -0.34680 -0.34457 -0.34184 -0.33415 -0.33346 -0.32554 -0.31808 -0.01908 0.00221 0.01349 0.01775 0.03774 0.05577 0.06056 0.06975 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1.30995 1.31885 1.32161 1.32817 1.34310 1.34866 1.35471 1.36308 1.36678 1.38372 1.39131 1.39451 1.40022 1.41003 1.42241 1.43749 1.44686 1.44796 1.45364 1.46581 1.47921 1.49741 1.50925 1.51965 1.53253 1.53953 1.55023 1.55396 1.56094 1.58596 1.59200 1.60923 1.62494 1.62910 1.63644 1.66737 1.68707 1.69991 1.71113 1.71977 1.73248 1.74993 1.76399 1.78065 1.78660 1.83615 1.85087 1.91166 1.95180 1.98690 2.00567 2.01103 2.01788 2.02450 2.03357 2.07579 2.09928 2.14882 2.18883 2.21495 2.23233 2.25490 2.27688 2.29831 2.31044 2.31595 2.32416 2.35076 2.35874 2.37018 2.37552 2.40271 2.42022 2.45521 2.46981 2.48811 2.52343 2.55695 2.60401 2.61674 2.64860 2.66084 2.69135 2.70068 2.71454 2.73835 2.75718 2.81720 2.83226 2.86761 2.88398 3.04770 3.06431 3.08707 3.09808 3.11059 3.11675 3.13024 3.13419 3.14162 3.15124 3.15188 3.16410 3.16904 3.19849 3.20820 3.21846 3.23981 3.25847 3.28421 3.28846 3.29633 3.30263 3.30877 3.32581 3.33352 3.35939 3.46050 3.63894 3.66823 3.69133 3.70028 3.70744 3.72261 3.73441 3.75056 3.77494 3.79314 3.80726 3.80923 3.81706 3.82591 3.83263 3.87048 3.87812 3.88662 3.89289 3.89894 3.90273 3.91576 3.91802 3.92443 3.94773 3.95258 3.97588 4.07465 4.23618 4.25433 4.39009 4.64295 4.66259 4.95763 4.95962 4.96714 4.98244 4.99218 5.00509 5.01387 5.05168 5.05857 5.32360 5.35040 5.37280 5.38276 5.38681 5.42400 5.45337 5.47614 5.55689 5.63087 5.64521 5.64853 5.65337 5.66199 5.67313 5.70224 5.71656 5.82278 6.32526 6.33369 6.38127 6.41592 6.42728 6.46071 6.56870 6.65524 6.67387 14.55031 49.86747 49.87459 49.87702 49.88653 49.90204 49.92332 49.92884 49.93350 49.95840 66.82694 66.83687 66.85112 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957387 -0.388090 -0.447080 -0.312379 -0.946116 0.591605 0.546093 0.379610 0.315565 0.413026 -0.680861 0.330047 -0.697318 0.273772 0.398212 0.445957 -0.660345 0.288740 -0.634955 0.287041 -0.709977 0.287177 -0.782288 0.304257 0.410970 -0.663705 0.341144 0.384942 -0.621024 0.303827 0.284766 -0.00000 1.8253 1.1684 1.9160 2.8927 -69.6528 -75.9480 -82.4025 -10.3449 3.1647 5.0959 6.3483 0.0531 -6.4014 -10.3449 3.1647 5.0959 -23.6173 66.6769 -16.7928 3.0477 -30.0540 14.6734 44.3574 -28.4082 27.6338 -5.7132 -2069.6058 -1174.1529 -807.2458 -170.3529 57.0285 -41.6585 52.3869 2.5708 34.0153 -460.4806 -447.8217 -356.0314 37.0404 3.2446 -55.9110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-231 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF131 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929735 RMSD=1.871e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0612590523 -1.6604621952 -0.2689367294 0 -1.4260350403 -1.7477815953 -0.617118033 0 0.0250786121 -0.8935412358 0.941210936 0 0.5355431451 -2.8817022824 -0.108725354 0 0.6413866016 -0.9253646467 -1.3663274653 0 1.6664830992 -1.0067557379 -1.378913797 0 0.3038383204 0.0151895498 -1.6014226264 0 1.0070819806 2.0704575526 1.0446101668 0 -3.6722194519 0.129168915 -2.0944177381 0 3.1740904343 1.1356170652 0.7053406605 0 -0.3234164519 1.3407431054 -1.9708186576 0 -1.2803435857 1.1782852353 -2.0491015201 0 3.1617367327 -1.1168647051 -1.3640283635 0 3.4718890175 -1.9651377158 -1.0307348171 0 -0.2326382621 2.0394752864 -1.2888561474 0 3.5710697859 -0.4113384296 -0.7965940771 0 -2.922371525 0.3403425034 -1.529577509 0 -2.5418239594 -0.5084979544 -1.234266338 0 1.6427945912 1.4174663048 1.3915633421 0 1.1484250383 0.5862870942 1.427694537 0 3.989778099 0.7954093022 0.2603556601 0 4.5514069474 1.5498746055 0.0655606352 0 -0.3586356576 3.0210778892 0.2138530447 0 -0.372612537 3.9825136976 0.2441785601 0 -1.2554031743 2.7031088729 0.5263336421 0 -2.6910297744 1.9720071718 0.8307084018 0 -2.9742130646 1.4796375867 0.0425231168 0 -2.6030097191 1.2936576477 1.5311691763 0 -2.1059790772 -0.1129300459 2.5302784203 0 -1.3904778851 -0.569206626 2.0585520467 0 -2.6400374976 -0.7940732417 2.9479402972 Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0613,-1.6605,-.2689;-1.426,-1.7478,-.6171;.0251,-.8935,.9412;.5355,-2.8817,-.1087;.6414,-.9254,-1.3663;1.6665,-1.0068,-1.3789;.3038,.0152,-1.6014;1.0071,2.0705,1.0446;-3.6722,.1292,-2.0944;3.1741,1.1356,.7053;-.3234,1.3407,-1.9708;-1.2803,1.1783,-2.0491;3.1617,-1.1169,-1.364;3.4719,-1.9651,-1.0307;-.2326,2.0395,-1.2889;3.5711,-.4113,-.7966;-2.9224,.3403,-1.5296;-2.5418,-.5085,-1.2343;1.6428,1.4175,1.3916;1.1484,.5863,1.4277;3.9898,.7954,.2604;4.5514,1.5499,.0656;-.3586,3.0211,.2139;-.3726,3.9825,.2442;-1.2554,2.7031,.5263;-2.691,1.972,.8307;-2.9742,1.4796,.0425;-2.603,1.2937,1.5312;-2.106,-.1129,2.5303;-1.3905,-.5692,2.0586;-2.64,-.7941,2.9479; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1083.0447176829 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) -0.0323280467 0.000000 1.411194 0.000000 1.435298 2.294307 0.000000 1.368674 2.322074 2.305586 0.000000 1.496110 2.347747 2.388636 2.328094 0.000000 2.155104 3.270034 2.844293 2.531369 1.028400 0.000000 2.171779 2.658831 2.714495 3.267080 1.026572 1.717755 0.000000 4.097136 4.822898 3.124150 5.106507 3.862810 3.972093 3.423473 0.000000 4.424273 3.278826 4.891931 5.541984 4.499928 5.504908 4.008126 5.959695 0.000000 4.385745 5.587847 3.753584 4.874781 3.867046 3.347650 3.849008 2.384315 7.464820 0.000000 3.460110 3.547853 3.686922 4.694065 2.536040 3.133816 1.512281 3.375725 3.563379 4.408680 0.000000 3.565619 3.260931 3.865043 4.852422 2.929944 3.729255 2.015649 3.949600 2.612234 5.237438 0.973771 0.000000 3.447089 4.690797 3.899054 3.404017 2.527616 1.499376 3.083097 4.539064 6.984914 3.058777 4.307473 5.046694 0.000000 3.627161 4.920161 4.113076 3.211280 3.034056 2.073455 3.779408 5.164142 7.520361 3.566135 5.120249 5.788082 0.962728 0.000000 3.841763 4.027250 3.693535 5.118672 3.091957 3.590863 2.117366 2.642524 4.016083 4.049640 0.980582 1.554769 4.635722 5.461417 0.000000 3.877183 5.175843 3.978258 3.973699 3.028508 2.078718 3.391825 4.015393 7.378464 2.192367 4.428952 5.256604 0.993631 1.574468 4.551594 0.000000 3.711927 2.726145 4.039149 4.935339 3.785371 4.784868 3.243350 5.006031 0.962243 6.541725 2.819586 1.915283 6.258373 6.815471 3.190559 6.577771 0.000000 2.900359 1.778112 3.386731 4.045878 3.213106 4.240169 2.916650 4.943584 1.557008 6.255947 2.980526 2.258435 5.737382 6.190959 3.439111 6.129312 0.975989 0.000000 3.890335 4.844720 2.856673 4.686120 3.754682 3.681434 3.566111 0.975143 6.485457 1.701531 3.895829 4.521075 4.040211 4.544791 3.329984 3.442500 5.525758 5.302391 0.000000 3.064274 4.031995 1.920538 3.842286 3.216945 3.268520 3.196096 1.539316 5.987725 2.219657 3.779605 4.282230 3.840295 4.236995 3.376202 3.436848 5.037592 4.680014 0.967763 0.000000 4.766797 6.047215 4.362907 5.058568 4.101084 3.366408 4.202513 3.337256 8.043323 0.989494 4.886632 5.766660 2.642171 3.091237 4.666536 1.657920 7.154632 6.826119 2.678604 3.078912 0.000000 5.629817 6.860787 5.217729 5.983010 4.844107 4.116510 4.814139 3.713729 8.620437 1.574144 5.287200 6.214434 3.329626 3.836995 4.996123 2.355998 7.737235 7.499358 3.199350 3.790013 0.960515 0.000000 4.715754 4.957003 4.000066 5.978832 4.367084 4.781365 3.573438 1.859844 4.967000 4.034436 2.756366 3.060456 5.657323 6.409701 1.799320 5.314609 4.098614 4.395596 2.822108 3.110120 4.885127 5.127860 0.000000 5.674804 5.889636 4.941652 6.933019 5.263952 5.628956 4.427583 2.490021 5.586117 4.571279 3.447838 3.734542 6.409494 7.195843 2.478949 5.995146 4.786741 5.201967 3.458009 3.904948 5.402624 5.495053 0.962015 0.000000 4.593385 4.598589 3.840267 5.899229 4.510632 5.092198 3.766098 2.405763 4.397102 4.702073 2.993394 2.993088 6.138142 6.823802 2.186635 5.894469 3.547988 3.881882 3.286495 3.327428 5.587664 5.938123 1.001469 1.579812 0.000000 4.617331 4.187271 3.949788 5.903542 4.932213 5.722183 4.325926 3.705601 3.593765 5.925783 3.721914 3.303534 6.972293 7.546367 3.246659 6.895095 2.878680 3.230989 4.405009 4.125291 6.807560 7.294967 2.630803 3.124294 1.639566 0.000000 4.294477 3.639810 3.928787 5.600228 4.565244 5.453320 3.948770 4.147765 2.622498 6.193490 3.331600 2.708302 6.809559 7.387191 3.098745 6.864447 1.942210 2.402048 4.810461 4.439923 7.000914 7.525983 3.040828 3.615713 2.164547 0.971523 0.000000 4.292750 3.905222 3.469688 5.474797 4.883201 5.655887 4.460648 3.724637 3.955265 5.837967 4.178837 3.818520 6.886588 7.354420 3.758650 6.815039 3.221641 3.301385 4.249903 3.818945 6.732612 7.307485 3.123542 3.723031 2.193693 0.979056 1.545460 0.000000 3.796227 3.611256 2.770541 4.648449 4.836487 5.505650 4.784829 4.082345 4.888715 5.724369 5.054757 4.829040 6.627393 6.871979 4.767394 6.586806 4.165859 3.810280 4.206197 3.506528 6.567792 7.291128 4.270953 5.000347 3.559403 2.752778 3.078803 1.795480 0.000000 2.893936 2.923955 1.832333 3.708677 3.998140 4.620891 4.075247 3.707317 4.789701 5.056964 4.585014 4.465274 5.721595 5.927472 4.398972 5.726582 4.006077 3.488830 3.686799 2.859926 5.834624 6.615778 4.166264 5.004614 3.615797 3.107540 3.281822 2.284432 0.970905 0.000000 4.212959 3.884971 3.337619 4.877060 5.421982 6.108438 5.478870 5.012952 5.229068 6.523576 5.841093 5.541606 7.235873 7.386264 5.636933 7.262636 4.627610 4.193096 5.065162 4.309175 7.328303 8.094386 5.218755 5.938630 4.473441 3.483744 3.704441 2.523337 0.961049 1.550153 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3822,-1.6808,-.2713;.8675,-2.2095,.1162;-.1309,-.6447,-1.2323;-1.231,-2.6217,-.7884;-1.0173,-1.0798,.9428;-2.0252,-.8873,.8755;-.4949,-.3504,1.4416;-.3496,2.4041,-.5863;3.2992,-1.4188,2.1686;-2.7028,2.023,-.6338;.3825,.6282,2.1897;1.2549,.204,2.2746;-3.4893,-.5902,.7479;-3.951,-1.2167,.1811;.5478,1.4717,1.7177;-3.6433,.3158,.37;2.6981,-.8841,1.6408;2.1638,-1.5019,1.1064;-1.0759,2.0492,-1.1316;-.7957,1.1523,-1.3631;-3.625,1.8122,-.3435;-4.008,2.6164,.016;1.0913,2.7238,.5454;1.3401,3.6238,.7766;1.9167,2.2668,.2093;3.1602,1.28,-.2004;3.2168,.5517,.4401;2.9987,.8435,-1.0618;2.3051,-.0899,-2.4297;1.4481,-.442,-2.1395;2.7068,-.7634,-2.9853; 0.5275549 0.3829439 0.3171386 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.83D-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= 733 733 733 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00041533521 -1013.04273546716 -0.042320131946 -1013.04293786975 -0.000202402588 -1013.04320889590 -0.000271026154 -1013.04322745644 -0.000018560539 -1013.04322883744 -0.000001381000 -1013.04322893703 -0.000000099586 -1013.04322895160 -0.000000014571 -1013.04322895172 -0.000000000121 -1013.04322895184 -0.000000000120 -1013.04322895 10 1.009732995280e+03 -4.568317232120e+03 1.462528618252e+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. PT3078.200S Fri Sep 30 00:55:36 2022 -24.66033 -24.65850 -24.64260 -19.16906 -19.16456 -19.14651 -19.14575 -19.14260 -19.13943 -19.13181 -19.12465 -19.12189 -6.86625 -1.21052 -1.16971 -1.16388 -1.07089 -1.05332 -1.03980 -1.03610 -1.02927 -1.02459 -1.01923 -1.00848 -1.00447 -0.60244 -0.59903 -0.57991 -0.56301 -0.56199 -0.55790 -0.55036 -0.54839 -0.54339 -0.53802 -0.52545 -0.51112 -0.50215 -0.45994 -0.45056 -0.43943 -0.43352 -0.42854 -0.42324 -0.41966 -0.40931 -0.40519 -0.39890 -0.39123 -0.38495 -0.38005 -0.37702 -0.37135 -0.35836 -0.34603 -0.34383 -0.34118 -0.33357 -0.33311 -0.32530 -0.31809 -0.01839 0.00203 0.01343 0.01708 0.03667 0.05504 0.05922 0.06853 0.08063 0.08368 0.09357 0.09938 0.11449 0.11593 0.12197 0.12580 0.13380 0.13762 0.14390 0.15139 0.15525 0.16078 0.16548 0.16676 0.17589 0.17896 0.18841 0.18878 0.19379 0.20353 0.20455 0.20984 0.21287 0.22119 0.22173 0.22619 0.23225 0.23384 0.23990 0.24482 0.25181 0.25415 0.25493 0.25874 0.26838 0.27238 0.27431 0.27891 0.28289 0.28494 0.29222 0.29768 0.30137 0.30235 0.31371 0.31649 0.32288 0.33575 0.34268 0.34706 0.35858 0.37292 0.37906 0.38048 0.39224 0.40504 0.41812 0.42414 0.43269 0.43633 0.44105 0.44989 0.46013 0.46973 0.47705 0.48481 0.49035 0.50228 0.50621 0.50921 0.51506 0.52329 0.52820 0.53780 0.54450 0.55169 0.55739 0.56689 0.57694 0.58301 0.58483 0.58816 0.59648 0.60549 0.61100 0.61475 0.62828 0.63833 0.64572 0.65820 0.67045 0.67673 0.68212 0.69165 0.70126 0.70778 0.71728 0.73429 0.73952 0.75261 0.76462 0.77242 0.77598 0.78507 0.80238 0.80725 0.82068 0.82450 0.82760 0.84249 0.85037 0.85342 0.85873 0.86494 0.87092 0.87822 0.88078 0.89723 0.90417 0.91060 0.91653 0.92277 0.93369 0.94325 0.94482 0.94936 0.96320 0.96503 0.97041 0.97265 0.97723 0.99522 0.99913 1.00081 1.01411 1.02014 1.03012 1.03784 1.03944 1.04684 1.05440 1.05764 1.06462 1.06987 1.07828 1.08769 1.09100 1.10543 1.10948 1.11534 1.12052 1.12577 1.13353 1.14225 1.14382 1.15179 1.15907 1.16834 1.17818 1.18477 1.19295 1.20256 1.20668 1.21389 1.21800 1.22762 1.23124 1.24441 1.25228 1.25982 1.26524 1.27111 1.27902 1.28877 1.29627 1.30209 1.31360 1.32246 1.33262 1.33783 1.34280 1.35062 1.36248 1.37153 1.38269 1.39043 1.39470 1.40240 1.40396 1.41270 1.42092 1.42511 1.43553 1.45227 1.45646 1.46616 1.47708 1.49459 1.49821 1.50686 1.51364 1.52246 1.53442 1.54186 1.55078 1.55609 1.56515 1.57382 1.57901 1.58820 1.61257 1.61576 1.62539 1.62707 1.64358 1.64514 1.64905 1.67508 1.68468 1.69787 1.71597 1.73177 1.75255 1.76138 1.77275 1.79346 1.80318 1.81078 1.82823 1.83423 1.86255 1.87959 1.89832 1.92161 1.93806 1.94916 1.98515 1.99256 2.03382 2.04874 2.08113 2.09412 2.10669 2.13085 2.14963 2.17890 2.18454 2.21180 2.21414 2.23626 2.25361 2.26146 2.27985 2.28982 2.30071 2.32980 2.38733 2.42079 2.57672 2.58715 2.61242 2.64298 2.67805 2.70040 2.71880 2.72495 2.72607 2.75021 2.76312 2.76885 2.78564 2.79874 2.81508 2.82633 2.83314 2.86671 2.88147 2.89897 2.91356 2.97127 3.00996 3.02919 3.06685 3.10936 3.13413 3.15118 3.16736 3.18233 3.18660 3.19781 3.20506 3.21625 3.22544 3.24860 3.26904 3.28175 3.29971 3.30371 3.32220 3.32672 3.34402 3.35071 3.36221 3.37607 3.38873 3.39302 3.40176 3.40812 3.41300 3.42229 3.43378 3.43451 3.44072 3.45452 3.46645 3.47563 3.47935 3.49223 3.49818 3.50530 3.51924 3.52362 3.53501 3.54018 3.56767 3.57805 3.58733 3.59636 3.65867 3.70623 3.75460 3.76312 3.77216 3.80319 3.82737 3.85801 3.89303 3.92224 3.97455 3.99036 3.99659 4.00254 4.02316 4.02722 4.05906 4.07352 4.09367 4.11971 4.13410 4.14738 4.16022 4.16500 4.18724 4.19798 4.21528 4.23068 4.25824 4.29359 4.29830 4.30480 4.34186 4.34224 4.35146 4.36058 4.37286 4.39585 4.45130 4.61590 4.62509 4.62892 4.63665 4.64268 4.65251 4.67812 4.68279 4.69267 4.70314 4.70774 4.71940 4.72377 4.75132 4.77090 4.77958 4.79890 4.80874 4.81442 4.81575 4.84334 4.85077 4.86286 4.87229 4.88127 4.89267 4.92776 4.94565 4.95842 4.98903 4.99412 5.02295 5.06352 5.07019 5.07627 5.09119 5.10066 5.10652 5.11777 5.13375 5.13530 5.14529 5.15921 5.16683 5.17230 5.17946 5.18928 5.19284 5.21171 5.21722 5.22232 5.23824 5.25028 5.25574 5.25907 5.26935 5.27618 5.28626 5.29872 5.31700 5.32502 5.32955 5.34964 5.37092 5.37291 5.38362 5.39081 5.39586 5.41037 5.43124 5.44433 5.45103 5.46613 5.47393 5.47972 5.48812 5.49828 5.50546 5.50928 5.52029 5.52682 5.55750 5.56516 5.56964 5.57725 5.58622 5.59073 5.60663 5.61461 5.62269 5.62900 5.64163 5.65030 5.67287 5.69959 5.71449 5.71899 5.73341 5.74929 5.76434 5.76894 5.78915 5.80284 5.81543 5.83085 5.83939 5.88575 5.90052 5.96110 6.10171 6.41628 6.47014 6.50781 6.51821 6.56231 6.63045 6.64009 6.65206 6.65819 6.66120 6.69760 6.72145 6.73476 6.74356 6.76289 6.82517 6.88315 6.89170 6.90575 6.91937 6.93717 6.96313 6.96497 6.98860 6.99013 6.99708 7.00632 7.01399 7.02037 7.02697 7.03435 7.06301 7.07463 7.08272 7.09580 7.11039 7.14979 7.16267 7.19318 7.22738 7.34543 7.37852 7.42100 7.47782 7.48468 7.66438 8.01734 8.05866 14.33249 14.34784 14.35960 14.36299 14.38405 14.38903 14.39504 14.39909 14.40574 14.41194 14.41304 14.41788 14.42165 14.42380 14.42858 14.43426 14.44261 14.44332 14.44992 14.45985 14.46443 14.46676 14.47957 14.48265 14.49597 14.49970 14.61374 14.64919 14.65692 14.66508 14.66764 14.66945 14.67910 14.68140 14.68689 14.80281 14.91700 15.02287 15.02362 15.04440 15.05091 15.05432 15.07628 15.08067 15.10086 16.02072 19.34301 19.34666 19.36824 19.37692 19.38166 19.39266 19.42419 19.44830 19.45757 19.47559 19.54549 19.58167 19.59185 19.64019 19.65606 49.99662 50.00315 50.00942 50.02444 50.02836 50.05101 50.05564 50.08081 50.11213 66.98477 67.06225 67.09512 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.216570 -0.443570 -0.463232 -0.397232 -1.177112 0.654484 0.674984 0.377916 0.273814 0.469139 -0.705476 0.293813 -0.714503 0.233214 0.396779 0.484690 -0.619183 0.344501 -0.682839 0.298416 -0.711744 0.232021 -0.777317 0.260463 0.496712 -0.688085 0.318716 0.383596 -0.610886 0.341347 0.240004 -0.00000 1.7000 1.2881 1.9190 2.8692 -68.8947 -75.5490 -81.5131 -9.7476 2.9038 4.7120 6.4242 -0.2301 -6.1941 -9.7476 2.9038 4.7120 -23.6633 65.3342 -15.7397 3.1421 -27.9810 14.2349 42.9220 -27.1403 26.6610 -5.4586 -2052.0042 -1170.7374 -801.3940 -162.3530 55.0895 -39.3235 51.2173 0.6296 31.8987 -460.1940 -443.0300 -354.4801 33.7325 2.6863 -54.0455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-231 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF131 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.043229 RMSD=2.670e-09 Dipole=-0.551862,0.8373826,-0.5181244 Quadrupole=8.2245046,-1.4172364,-6.8072682,4.4390181,1.6969834,-3.3013387 PG=C01 [X(B1F3H18O9)] 0 -0.0612590523 -1.6604621952 -0.2689367294 0 -1.4260350403 -1.7477815953 -0.617118033 0 0.0250786121 -0.8935412358 0.941210936 0 0.5355431451 -2.8817022824 -0.108725354 0 0.6413866016 -0.9253646467 -1.3663274653 0 1.6664830992 -1.0067557379 -1.378913797 0 0.3038383204 0.0151895498 -1.6014226264 0 1.0070819806 2.0704575526 1.0446101668 0 -3.6722194519 0.129168915 -2.0944177381 0 3.1740904343 1.1356170652 0.7053406605 0 -0.3234164519 1.3407431054 -1.9708186576 0 -1.2803435857 1.1782852353 -2.0491015201 0 3.1617367327 -1.1168647051 -1.3640283635 0 3.4718890175 -1.9651377158 -1.0307348171 0 -0.2326382621 2.0394752864 -1.2888561474 0 3.5710697859 -0.4113384296 -0.7965940771 0 -2.922371525 0.3403425034 -1.529577509 0 -2.5418239594 -0.5084979544 -1.234266338 0 1.6427945912 1.4174663048 1.3915633421 0 1.1484250383 0.5862870942 1.427694537 0 3.989778099 0.7954093022 0.2603556601 0 4.5514069474 1.5498746055 0.0655606352 0 -0.3586356576 3.0210778892 0.2138530447 0 -0.372612537 3.9825136976 0.2441785601 0 -1.2554031743 2.7031088729 0.5263336421 0 -2.6910297744 1.9720071718 0.8307084018 0 -2.9742130646 1.4796375867 0.0425231168 0 -2.6030097191 1.2936576477 1.5311691763 0 -2.1059790772 -0.1129300459 2.5302784203 0 -1.3904778851 -0.569206626 2.0585520467 0 -2.6400374976 -0.7940732417 2.9479402972