Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF36 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3616,2.0982,1.1573;.9504,1.3129,1.4281;.4816,2.258,.1291;2.0099,-.4736,1.0033;2.5211,.8645,-2.2242;3.3897,1.2681,-2.1928;-1.8849,1.0373,1.1764;-.6102,1.7422,1.256;2.5657,.0575,-1.6755;-2.5282,1.0879,1.8861;1.6083,-.0506,1.7891;.8468,-.6047,1.9968;.2022,-2.6239,-.9006;-.3397,-2.3208,-.1523;-.28,-2.3037,-1.6683;.5009,2.3348,-1.3192;1.2643,1.8373,-1.7058;-.2891,1.8545,-1.5938;2.4241,-1.3037,-.5364;3.1374,-1.9444,-.4876;1.5929,-1.8261,-.7324;-1.9563,-.2178,.4214;-1.1226,-1.2067,1.057;-3.2363,-.7053,.354;-1.4175,.0159,-.8528; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071828/Gau-3925.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071828/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF36/o #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 7H2O-BF3/ CONF36 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 23 17 18 20 21 23 24 25 1.0181 1.0474 1.0397 1.5564 1.4505 0.9786 1.7976 0.9584 0.9769 1.6717 1.4588 0.9593 1.4664 1.7805 0.9644 0.9723 0.9616 1.6121 1.8211 0.9899 0.9644 0.96 1.0011 1.4411 1.3714 1.403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 23 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 22 108.2147 104.5478 104.6184 106.7504 115.2229 109.9352 121.3403 118.9602 113.1721 111.4644 102.6774 104.3993 103.3571 104.2576 110.5545 160.2704 111.9427 104.2991 105.6769 102.3138 115.8415 102.5529 118.9188 109.8597 106.1763 109.3944 112.0234 107.8402 108.5218 107.0171 111.9037 112.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 1 5 5 13 1 1 11 1 5 5 13 2 3 4 8 9 17 21 2 3 4 8 9 17 21 11 16 19 7 19 16 19 11 16 19 7 19 16 19 5 4 3 12 1 2 1 5 4 3 12 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0848 175.5386 173.7718 171.3423 174.2934 175.8089 190.9067 171.5752 190.4507 190.6801 176.9618 183.4621 175.8739 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 15 21 14 14 14 15 15 15 13 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 14 14 19 19 19 19 19 19 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 23 4 9 20 4 9 20 22 14 14 14 98.6208 -50.331 -150.3742 60.6739 -2.1329 -111.3797 106.3409 -2.9059 -15.6436 96.5879 -124.6971 -12.4656 -80.4333 168.658 39.1644 -71.7442 85.533 -43.5237 -167.5404 -38.4673 -167.5241 68.4592 22.1697 155.3475 -90.5987 128.9558 -97.8664 16.1874 64.2331 -175.3899 -51.8221 -87.8326 32.5444 156.1121 -71.0574 44.5793 3.011 -104.1032 123.8959 112.8609 5.7466 -126.2542 59.9725 -145.4329 92.0737 -28.8552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 814.9105285911 25 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= 326 RedAO= T EigKep= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 27 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00210 0.00311 0.00377 0.00435 0.00463 0.00674 0.00866 0.00936 0.01185 0.01463 0.01608 0.01942 0.02319 0.02476 0.03002 0.03123 0.03453 0.03905 0.04017 0.04312 0.04558 0.04997 0.05130 0.05154 0.05866 0.06115 0.06287 0.06666 0.06829 0.07109 0.07798 0.08512 0.08793 0.09276 0.09504 0.10028 0.10473 0.11045 0.11357 0.11860 0.12441 0.12711 0.13371 0.14097 0.15771 0.18138 0.19242 0.19792 0.20918 0.28984 0.36482 0.39579 0.39863 0.41346 0.42315 0.43792 0.47259 0.49144 0.50291 0.51020 0.51667 0.52515 0.54726 0.54966 0.55440 0.55670 0.56012 0.59996 -1.90043338e-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 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 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 1.92962 1.97792 1.94015 2.95535 2.77928 1.84683 3.52410 1.81544 1.84884 3.28287 2.86605 1.81436 2.75598 3.41740 1.83837 1.84139 1.82206 3.13926 3.44790 1.85848 1.83691 1.81902 1.88486 2.76096 2.59997 2.69955 1.85609 1.80310 1.80701 1.88222 2.22609 2.01544 2.21254 2.08847 1.96148 2.01422 1.78025 1.82872 1.80595 1.86747 2.00027 2.80705 1.96119 1.79578 1.85576 1.77131 2.07737 1.73731 2.14435 1.81190 1.86474 1.90627 1.95910 1.89962 1.90858 1.83305 1.95262 1.90458 3.15927 3.07882 3.02037 2.94973 2.93355 2.99068 2.97461 3.38885 2.95150 3.40772 3.35761 2.93129 3.23415 3.10917 1.98062 -0.91016 -2.42198 0.97042 0.28042 -1.64069 2.12469 0.20358 -0.50392 1.45012 -2.35605 -0.40201 -1.71747 2.66961 0.74089 -1.15521 2.00330 -0.41074 -2.51307 -0.63039 -3.04443 1.13642 0.21112 2.68397 -1.62202 2.05673 -1.75361 0.22359 1.09926 -3.06415 -0.89298 -1.83968 0.28009 2.45127 -1.34210 0.77669 -0.09933 -1.89237 2.05588 1.85453 0.06149 -2.27344 1.28580 -2.51286 1.62022 -0.47787 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00000 0.00004 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00014 0.00001 0.00015 -0.00053 -0.00012 -0.00001 0.00055 -0.00005 -0.00003 -0.00037 -0.00066 0.00004 -0.00014 -0.00012 -0.00003 0.00003 0.00001 0.00064 -0.00051 -0.00001 -0.00006 -0.00003 -0.00013 -0.00010 0.00001 0.00013 -0.00017 -0.00005 -0.00000 0.00021 0.00063 -0.00003 0.00019 0.00015 -0.00045 -0.00022 0.00026 -0.00001 -0.00016 -0.00019 0.00002 0.00053 0.00034 0.00028 0.00010 -0.00051 -0.00054 -0.00009 0.00039 0.00079 0.00008 0.00017 -0.00010 -0.00002 -0.00003 -0.00000 0.00000 -0.00020 -0.00000 -0.00015 0.00052 0.00008 -0.00014 -0.00040 0.00011 -0.00012 0.00001 0.00007 -0.00010 -0.00001 -0.00011 -0.00002 -0.00043 0.00028 -0.00060 0.00011 -0.00031 -0.00039 -0.00034 -0.00041 -0.00048 -0.00012 -0.00037 -0.00001 -0.00027 -0.00072 0.00109 0.00065 0.00046 0.00159 0.00041 -0.00097 0.00016 -0.00102 0.00083 0.00031 0.00008 0.00111 0.00059 0.00036 -0.00025 -0.00024 -0.00032 0.00026 0.00027 0.00018 -0.00097 -0.00113 0.00024 0.00068 -0.00042 -0.00003 0.00041 -0.00069 0.00084 0.00016 0.00019 0.00021 -0.00008 -0.00006 -0.00006 0.00036 0.00014 0.00002 -0.00039 0.00004 0.00004 -0.00034 0.00019 -0.00002 0.00012 -0.00005 0.00001 0.00002 -0.00000 -0.00023 -0.00025 0.00004 0.00001 0.00003 0.00006 0.00015 -0.00005 -0.00008 0.00002 0.00001 0.00004 -0.00016 0.00002 0.00011 -0.00021 0.00002 0.00024 0.00009 -0.00008 -0.00001 0.00008 0.00011 -0.00003 0.00008 -0.00004 0.00001 0.00001 0.00003 -0.00008 0.00020 -0.00003 -0.00001 -0.00005 -0.00015 0.00008 -0.00001 0.00003 0.00003 0.00003 -0.00014 -0.00008 -0.00002 -0.00014 -0.00010 -0.00001 -0.00008 -0.00015 -0.00007 -0.00016 0.00013 -0.00004 -0.00003 0.00000 -0.00008 0.00011 -0.00015 0.00014 -0.00012 -0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00005 -0.00003 -0.00005 0.00022 0.00024 0.00007 0.00009 -0.00019 -0.00009 0.00002 -0.00016 -0.00005 0.00006 0.00010 0.00004 0.00008 -0.00003 -0.00008 -0.00005 0.00027 0.00025 0.00032 0.00007 0.00004 0.00012 -0.00027 -0.00022 0.00013 0.00007 0.00010 0.00024 0.00019 0.00021 0.00015 -0.00002 -0.00003 -0.00009 0.00006 -0.00004 0.00009 -0.00017 0.00002 0.00001 0.00017 -0.00001 0.00000 -0.00071 -0.00048 0.00003 -0.00002 -0.00018 -0.00002 0.00005 0.00001 0.00041 -0.00076 0.00004 -0.00005 -0.00001 -0.00007 0.00005 -0.00004 0.00005 -0.00015 -0.00004 0.00004 0.00006 0.00065 0.00009 -0.00002 0.00017 -0.00021 -0.00013 0.00018 -0.00003 -0.00009 -0.00008 -0.00001 0.00061 0.00030 0.00029 0.00011 -0.00048 -0.00063 0.00011 0.00037 0.00077 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00033 -0.00008 -0.00017 0.00039 -0.00002 -0.00016 -0.00048 -0.00004 -0.00019 -0.00014 0.00019 -0.00014 -0.00004 -0.00010 -0.00011 -0.00032 0.00013 -0.00047 -0.00001 -0.00036 -0.00041 -0.00032 -0.00038 -0.00051 -0.00017 -0.00040 -0.00006 -0.00005 -0.00048 0.00117 0.00074 0.00027 0.00150 0.00043 -0.00112 0.00011 -0.00096 0.00093 0.00035 0.00016 0.00109 0.00050 0.00031 0.00002 0.00001 0.00001 0.00032 0.00031 0.00031 -0.00125 -0.00134 0.00037 0.00075 -0.00033 0.00021 0.00060 -0.00048 0.00099 0.00014 0.00016 0.00012 1.92968 1.97788 1.94025 2.95518 2.77930 1.84684 3.52426 1.81543 1.84884 3.28216 2.86558 1.81439 2.75596 3.41723 1.83835 1.84145 1.82207 3.13967 3.44714 1.85852 1.83686 1.81901 1.88479 2.76101 2.59993 2.69960 1.85594 1.80306 1.80705 1.88228 2.22674 2.01552 2.21252 2.08864 1.96127 2.01410 1.78042 1.82869 1.80586 1.86739 2.00025 2.80766 1.96149 1.79607 1.85587 1.77083 2.07674 1.73742 2.14471 1.81268 1.86476 1.90628 1.95908 1.89959 1.90857 1.83308 1.95264 1.90425 3.15919 3.07865 3.02075 2.94971 2.93339 2.99020 2.97457 3.38866 2.95136 3.40791 3.35747 2.93124 3.23405 3.10907 1.98029 -0.91003 -2.42245 0.97041 0.28007 -1.64110 2.12437 0.20321 -0.50444 1.44995 -2.35645 -0.40206 -1.71752 2.66913 0.74206 -1.15447 2.00358 -0.40923 -2.51264 -0.63151 -3.04432 1.13546 0.21205 2.68432 -1.62186 2.05781 -1.75311 0.22390 1.09928 -3.06414 -0.89297 -1.83936 0.28040 2.45157 -1.34335 0.77534 -0.09896 -1.89162 2.05555 1.85474 0.06209 -2.27392 1.28679 -2.51272 1.62038 -0.47775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.001456 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.554364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 23 17 18 20 21 23 24 25 1.0211 1.0467 1.0267 1.5639 1.4707 0.9773 1.8649 0.9607 0.9784 1.7372 1.5166 0.9601 1.4584 1.8084 0.9728 0.9744 0.9642 1.6612 1.8246 0.9835 0.9721 0.9626 0.9974 1.461 1.3758 1.4285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 23 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 22 106.3461 103.3103 103.5343 107.8432 127.5455 115.4759 126.7693 119.6606 112.3848 115.4064 102.0006 104.7777 103.4731 106.9981 114.6068 160.8323 112.3677 102.8907 106.3271 101.4887 119.0244 99.5403 122.8621 103.8145 106.8418 109.2211 112.2482 108.8404 109.3536 105.0262 111.8766 109.1247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 1 5 5 13 1 1 11 1 5 5 2 3 4 8 9 17 21 2 3 4 8 9 17 11 16 19 7 19 16 19 11 16 19 7 19 16 5 4 3 12 1 2 1 5 4 3 12 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4034 173.0543 169.0072 168.0799 171.3534 170.4326 194.1666 169.1085 195.248 192.3766 167.9504 185.3034 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 15 21 14 14 14 15 15 15 13 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 14 14 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 23 4 9 20 4 9 20 22 14 14 113.4811 -52.1484 -138.7695 55.601 16.067 -94.0044 121.7359 11.6645 -28.8726 83.0859 -134.9917 -23.0332 -98.4038 152.9574 42.4501 -66.1886 114.7809 -23.5335 -143.9883 -36.1185 -174.4329 65.1123 12.0962 153.7801 -92.9347 117.8417 -100.4744 12.8108 62.9829 -175.563 -51.1639 -105.4061 16.048 140.4472 -76.8966 44.5008 -5.6912 -108.4249 117.7934 106.2569 3.5233 -130.2585 73.671 -143.976 92.8318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260087607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3616,2.0982,1.1573;.9504,1.3129,1.4281;.4816,2.258,.1291;2.0099,-.4736,1.0033;2.5211,.8645,-2.2242;3.3897,1.2681,-2.1928;-1.8849,1.0373,1.1764;-.6102,1.7422,1.256;2.5657,.0574,-1.6755;-2.5282,1.0879,1.8861;1.6083,-.0506,1.7891;.8468,-.6047,1.9967;.2022,-2.6239,-.9006;-.3397,-2.3208,-.1523;-.28,-2.3036,-1.6683;.5009,2.3348,-1.3192;1.2643,1.8373,-1.7058;-.2891,1.8545,-1.5938;2.4241,-1.3037,-.5364;3.1374,-1.9444,-.4876;1.5929,-1.8261,-.7324;-1.9563,-.2178,.4214;-1.1226,-1.2067,1.057;-3.2363,-.7053,.354;-1.4175,.0159,-.8528; 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0.8497051 0.5305408 0.4638513 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= 335 335 335 335 335 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.96393308e+00 1.97107534e-01 6.98660807e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000993938 0.001603566 0.000736587 -0.000754146 0.001797426 -0.000774074 0.000170168 -0.000339540 0.002671410 0.000978454 -0.001233824 -0.001166446 -0.002313364 0.001491259 -0.001196122 0.003726729 0.000945166 -0.000886590 0.000487510 0.002842708 0.001815177 -0.000151089 -0.000653464 -0.000535685 0.001043581 -0.002734872 0.001707435 -0.001769748 -0.000693848 0.000166567 0.001414430 0.001311644 0.001037741 -0.003670885 -0.002789420 0.000457880 0.001706298 -0.000579324 -0.000275472 -0.002740461 0.001350921 0.002842872 -0.001992032 0.000515991 -0.002719843 0.000654043 0.001703051 -0.000854391 -0.000716205 0.000145726 -0.000762283 -0.003247177 -0.002567550 -0.001203077 0.000189062 0.002737740 0.000208138 0.002519959 -0.002096740 -0.000034204 -0.000342769 -0.001586436 -0.000219802 -0.002751884 0.002295494 0.002358167 0.008268299 -0.004602949 0.003827968 -0.007963312 -0.001658025 0.000440216 0.006260603 0.002795300 -0.007642170 0.008268299 0.002501855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031220339648 -860.031221249004 -0.000000909356 -860.031221214216 0.000000034787 -860.031221290859 -0.000000076643 -860.031221291040 -0.000000000181 -860.031221291108 -0.000000000069 -860.031221291 6 8.574075438098e+02 -3.677642989271e+03 1.141461592019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT10750.500S Tue Apr 25 02:47:47 2023 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.694676 0.449976 0.476367 0.382788 -0.663871 0.273782 -0.827978 0.487698 0.385668 0.300712 -0.603684 0.281626 -0.548941 0.290305 0.262814 -0.629402 0.438231 0.277124 -0.786531 0.303483 0.458525 0.911307 -0.465529 -0.318590 -0.441204 -0.00000 -24.65115 -24.64666 -24.63272 -19.19076 -19.16533 -19.15251 -19.15042 -19.15026 -19.14766 -19.13722 -6.85946 -1.19914 -1.15654 -1.15383 -1.10003 -1.05936 -1.04587 -1.03989 -1.03430 -1.03133 -1.02140 -0.59342 -0.59084 -0.58622 -0.58268 -0.56789 -0.56378 -0.56046 -0.55547 -0.52674 -0.50293 -0.49978 -0.46535 -0.46243 -0.44589 -0.43138 -0.42799 -0.42385 -0.41293 -0.40605 -0.39516 -0.39167 -0.38903 -0.36951 -0.36289 -0.36244 -0.35110 -0.34780 -0.34565 -0.34296 -0.33441 -0.02238 0.00320 0.01996 0.02406 0.04269 0.04628 0.06848 0.08709 0.09246 0.09803 0.10612 0.11175 0.11553 0.12298 0.13331 0.13905 0.14899 0.15550 0.15813 0.16478 0.16936 0.18567 0.19106 0.19528 0.19966 0.20728 0.21104 0.21594 0.22422 0.22830 0.23176 0.23600 0.24182 0.24745 0.25444 0.26205 0.26289 0.26569 0.27446 0.27911 0.28639 0.29420 0.30087 0.30847 0.31748 0.32827 0.33794 0.33983 0.34546 0.35822 0.37612 0.38417 0.39312 0.40630 0.42077 0.42961 0.44310 0.45377 0.47306 0.47937 0.48803 0.49323 0.50310 0.51376 0.52654 0.52877 0.53174 0.54580 0.54847 0.56102 0.57971 0.60163 0.60779 0.60896 0.61910 0.63454 0.65082 0.65777 0.67849 0.77359 0.91177 0.92745 0.93642 0.95389 0.95921 0.96360 0.97094 0.97786 0.98520 0.99080 0.99873 1.00802 1.01755 1.03323 1.04236 1.05696 1.06206 1.06775 1.07765 1.08318 1.09053 1.12255 1.20286 1.20408 1.23367 1.24910 1.25977 1.26831 1.28324 1.29333 1.29714 1.31578 1.32696 1.33330 1.34844 1.35059 1.38192 1.38752 1.39636 1.40785 1.42055 1.42755 1.43372 1.44639 1.45783 1.47182 1.48025 1.48443 1.48786 1.51756 1.52211 1.53300 1.53917 1.56370 1.57808 1.59624 1.61449 1.61723 1.63220 1.65156 1.68467 1.70357 1.71604 1.75049 1.76177 1.78930 1.79546 1.80808 1.88270 1.99063 1.99380 2.00863 2.03453 2.04433 2.05532 2.07452 2.14465 2.15917 2.20004 2.20905 2.22580 2.26013 2.27904 2.29745 2.31073 2.34965 2.36659 2.38104 2.41786 2.43613 2.46093 2.51847 2.55606 2.57941 2.61110 2.64137 2.67141 2.67946 2.73069 2.74003 2.77818 2.81484 2.82531 2.90535 3.02174 3.03959 3.08391 3.10442 3.10826 3.11730 3.12266 3.13219 3.13320 3.14208 3.15296 3.16322 3.22069 3.27267 3.28448 3.29125 3.29643 3.31797 3.32729 3.33335 3.48560 3.52236 3.63671 3.65998 3.69657 3.70536 3.72622 3.78267 3.80394 3.80827 3.82562 3.83884 3.84209 3.85564 3.86752 3.86930 3.87527 3.87882 3.89219 3.90341 3.91284 3.92708 3.94235 3.99031 4.09280 4.22770 4.23239 4.36000 4.63785 4.67570 4.93265 4.96551 4.98201 4.99839 5.00144 5.01522 5.16884 5.25514 5.33919 5.36677 5.38588 5.41351 5.44470 5.55082 5.59932 5.62667 5.63638 5.65556 5.66818 5.69435 5.73093 6.32075 6.34763 6.38648 6.43286 6.44824 6.45908 6.53870 6.61074 6.65194 14.54721 49.84931 49.87438 49.88963 49.89697 49.90648 49.92778 49.95047 66.84455 66.84571 66.85470 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.640983 0.442100 0.459554 0.371882 -0.685562 0.296545 -0.834130 0.471926 0.368199 0.326965 -0.613744 0.290039 -0.560604 0.298055 0.269554 -0.627153 0.429064 0.284379 -0.747640 0.311315 0.423173 0.946279 -0.478727 -0.324391 -0.476093 -0.00000 -1.99552944e+00 -7.91387072e-02 4.58110276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0721 -0.2012 1.1644 5.2080 -53.3284 -71.3316 -72.0221 -9.3845 3.5924 0.6526 12.2323 -5.7709 -6.4614 -9.3845 3.5924 0.6526 -86.6371 11.5462 -16.4317 -8.8806 -18.7270 18.8512 -0.1426 13.6580 7.7254 -11.6462 -1172.1849 -960.3803 -594.4390 -70.5095 65.0813 -23.0841 13.2528 5.2482 -4.7144 -335.6987 -342.7112 -232.6497 41.6357 -18.0934 -15.3949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0312213 9.684E-9 2.397E-5 4.7500441,-4.2564124,-0.4936317,-6.2786585,-7.3356907,2.1097133 C01 [X(B1F3H14O7)] 2.0217512 0.0408815 -0.330328 -0.000017238 0.000009758 -0.000026688 -0.000002158 -0.000007158 0.000000518 0.000006272 0.000013413 0.000037185 0.000012121 -0.000000604 -0.000002442 -0.000073698 0.000046853 -0.000000401 0.000026345 -0.000012589 -0.000000966 -0.000003506 0.000005888 0.000003496 0.000013370 0.000014653 0.000007260 0.000013960 -0.000009182 0.000011271 0.000016331 0.000017157 0.000015574 0.000001438 0.000019176 -0.000005404 -0.000003579 -0.000009106 0.000000807 0.000014240 -0.000020652 0.000012517 -0.000029408 0.000052105 -0.000001022 -0.000004681 -0.000006497 -0.000005344 -0.000022657 -0.000017040 0.000020605 0.000048470 -0.000031672 -0.000035415 -0.000006217 0.000002249 -0.000010032 -0.000005850 0.000022797 -0.000000372 0.000003957 -0.000017284 0.000005143 0.000010111 -0.000012844 -0.000007233 -0.000055467 -0.000009889 -0.000083956 0.000044354 -0.000053534 0.000049680 0.000010260 0.000001580 0.000002233 0.000003230 0.000002424 0.000012986 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3671,2.1477,1.193;.9244,1.3336,1.4563;.44,2.2305,.1522;2.0109,-.5075,1.079;2.5505,.7975,-2.181;3.3773,1.1265,-2.5432;-1.8976,1.0514,1.2861;-.5982,1.8316,1.342;2.7572,.028,-1.6131;-2.6629,1.1681,1.854;1.454,-.1034,1.7731;.6339,-.6267,1.769;.242,-2.3775,-1.0533;-.3103,-2.1356,-.2878;-.2003,-1.9475,-1.7943;.3567,2.1331,-1.3129;1.1594,1.7237,-1.707;-.3676,1.4988,-1.4473;2.6171,-1.3614,-.4641;3.2907,-2.0445,-.3859;1.7746,-1.8169,-.7427;-1.9684,-.1776,.5042;-1.0451,-1.1599,1.0675;-3.2381,-.707,.4797;-1.4749,.083,-.8108; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF36 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3671,2.1477,1.193;.9244,1.3336,1.4563;.44,2.2305,.1522;2.0109,-.5075,1.0791;2.5505,.7975,-2.181;3.3773,1.1265,-2.5432;-1.8976,1.0514,1.2861;-.5982,1.8316,1.342;2.7572,.028,-1.6131;-2.6629,1.1681,1.854;1.454,-.1034,1.7731;.6339,-.6267,1.769;.242,-2.3775,-1.0533;-.3103,-2.1356,-.2878;-.2003,-1.9475,-1.7943;.3567,2.1331,-1.3129;1.1594,1.7237,-1.707;-.3676,1.4988,-1.4473;2.6171,-1.3614,-.4641;3.2907,-2.0445,-.3859;1.7746,-1.8169,-.7427;-1.9684,-.1776,.5042;-1.0451,-1.1599,1.0675;-3.2381,-.707,.4797;-1.4749,.083,-.8108; Optimization 7H2O-BF3/ CONF36 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF36/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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 23 17 18 20 21 23 24 25 1.0211 1.0467 1.0267 1.5639 1.4707 0.9773 1.8649 0.9607 0.9784 1.7372 1.5166 0.9601 1.4584 1.8084 0.9728 0.9744 0.9642 1.6612 1.8246 0.9835 0.9721 0.9626 0.9974 1.461 1.3758 1.4285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 23 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 22 106.3461 103.3103 103.5343 107.8432 127.5455 115.4759 126.7693 119.6606 112.3848 115.4064 102.0006 104.7777 103.4731 106.9981 114.6068 160.8323 112.3677 102.8907 106.3271 101.4887 119.0244 99.5403 122.8621 103.8145 106.8418 109.2211 112.2482 108.8404 109.3536 105.0262 111.8766 109.1247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 1 5 5 13 1 1 11 1 5 5 13 2 3 4 8 9 17 21 2 3 4 8 9 17 21 11 16 19 7 19 16 19 11 16 19 7 19 16 19 5 4 3 12 1 2 1 5 4 3 12 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4034 173.0543 169.0072 168.0799 171.3534 170.4326 194.1666 169.1085 195.248 192.3766 167.9504 185.3034 178.1425 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 15 21 14 14 14 15 15 15 13 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 14 14 19 19 19 19 19 19 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 23 4 9 20 4 9 20 22 14 14 14 113.4811 -52.1484 -138.7695 55.601 16.067 -94.0044 121.7359 11.6645 -28.8726 83.0859 -134.9917 -23.0332 -98.4038 152.9574 42.4501 -66.1886 114.7809 -23.5335 -143.9883 -36.1185 -174.4329 65.1123 12.0962 153.7801 -92.9347 117.8417 -100.4744 12.8108 62.9829 -175.563 -51.1639 -105.4061 16.048 140.4472 -76.8966 44.5008 -5.6912 -108.4249 117.7934 106.2569 3.5233 -130.2585 73.671 -143.976 92.8318 -27.3799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00029 0.00044 0.00146 0.00250 0.00267 0.00322 0.00404 0.00452 0.00514 0.00706 0.00773 0.00882 0.01014 0.01156 0.01166 0.01213 0.01318 0.01415 0.01438 0.01535 0.01737 0.01888 0.02075 0.02235 0.02292 0.02461 0.02537 0.02707 0.02966 0.03231 0.03420 0.03677 0.04000 0.04118 0.04572 0.04761 0.05766 0.06066 0.06209 0.06419 0.07538 0.07665 0.07947 0.08543 0.09209 0.09985 0.13823 0.14973 0.17176 0.21337 0.24626 0.27840 0.30648 0.32247 0.35100 0.36889 0.39799 0.42638 0.45264 0.47519 0.47629 0.48913 0.49161 0.49579 0.53380 0.53824 0.54510 0.54647 Angle between quadratic step and forces= 81.75 degrees. 1 2 3 0.00423722 0.00013886 0.00000005 0.00011232 0.00002604 0.00002604 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 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 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 1.92962 1.97792 1.94015 2.95535 2.77928 1.84683 3.52410 1.81544 1.84884 3.28287 2.86605 1.81436 2.75598 3.41740 1.83837 1.84139 1.82206 3.13926 3.44790 1.85848 1.83691 1.81902 1.88486 2.76096 2.59997 2.69955 1.85609 1.80310 1.80701 1.88222 2.22609 2.01544 2.21254 2.08847 1.96148 2.01422 1.78025 1.82872 1.80595 1.86747 2.00027 2.80705 1.96119 1.79578 1.85576 1.77131 2.07737 1.73731 2.14435 1.81190 1.86474 1.90627 1.95910 1.89962 1.90858 1.83305 1.95262 1.90458 3.15927 3.07882 3.02037 2.94973 2.93355 2.99068 2.97461 3.38885 2.95150 3.40772 3.35761 2.93129 3.23415 3.10917 1.98062 -0.91016 -2.42198 0.97042 0.28042 -1.64069 2.12469 0.20358 -0.50392 1.45012 -2.35605 -0.40201 -1.71747 2.66961 0.74089 -1.15521 2.00330 -0.41074 -2.51307 -0.63039 -3.04443 1.13642 0.21112 2.68397 -1.62202 2.05673 -1.75361 0.22359 1.09926 -3.06415 -0.89298 -1.83968 0.28009 2.45127 -1.34210 0.77669 -0.09933 -1.89237 2.05588 1.85453 0.06149 -2.27344 1.28580 -2.51286 1.62022 -0.47787 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00000 0.00004 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00015 0.00003 -0.00017 0.00024 0.00001 0.00003 0.00006 0.00005 -0.00161 -0.00003 0.00001 0.00015 -0.00010 0.00003 0.00030 -0.00021 -0.00016 -0.00751 0.00015 -0.00001 0.00003 -0.00008 0.00104 -0.00013 -0.00086 -0.00047 -0.00023 0.00018 -0.00035 -0.00049 -0.00077 -0.00144 0.00016 0.00023 0.00038 0.00013 -0.00001 0.00186 0.00102 0.00469 0.01156 0.00075 0.00073 0.00048 -0.00048 -0.00110 -0.00002 0.00163 -0.00008 -0.00012 -0.00021 0.00014 0.00007 -0.00036 -0.00020 0.00053 -0.00103 -0.00025 -0.00057 0.00009 -0.00018 0.00038 0.00014 -0.00013 -0.00000 0.00014 0.00059 -0.00058 -0.00015 -0.00154 -0.00076 -0.00881 -0.00199 -0.00927 -0.00246 0.00160 0.00141 0.00163 0.00144 -0.00041 0.00072 -0.00007 0.00105 0.00462 0.00292 0.00106 -0.00065 -0.00334 -0.00272 -0.00346 -0.00058 0.00004 -0.00070 -0.00070 0.00017 -0.00053 -0.00059 0.00028 -0.00042 -0.00072 -0.00123 -0.00040 0.00452 0.00400 0.00483 -0.04724 -0.04046 0.01272 0.01328 0.01117 0.01790 0.01845 0.01634 0.03716 0.00309 0.00329 0.00296 0.00005 -0.00015 0.00005 -0.00014 0.00024 0.00003 0.00005 0.00006 0.00004 -0.00162 -0.00003 0.00001 0.00014 -0.00010 0.00003 0.00029 -0.00021 -0.00018 -0.00753 0.00015 -0.00001 0.00003 -0.00009 0.00102 -0.00013 -0.00086 -0.00048 -0.00020 0.00016 -0.00036 -0.00049 -0.00077 -0.00142 0.00012 0.00023 0.00040 0.00014 -0.00002 0.00192 0.00089 0.00468 0.01150 0.00076 0.00072 0.00049 -0.00048 -0.00107 -0.00005 0.00160 -0.00006 -0.00012 -0.00030 0.00017 0.00007 -0.00035 -0.00017 0.00053 -0.00094 -0.00028 -0.00055 0.00008 -0.00015 0.00039 0.00015 -0.00021 -0.00003 0.00012 0.00061 -0.00054 -0.00013 -0.00155 -0.00081 -0.00878 -0.00198 -0.00925 -0.00245 0.00159 0.00141 0.00162 0.00143 -0.00041 0.00072 -0.00009 0.00104 0.00462 0.00291 0.00105 -0.00066 -0.00333 -0.00273 -0.00348 -0.00057 0.00003 -0.00072 -0.00071 0.00016 -0.00054 -0.00060 0.00027 -0.00043 -0.00071 -0.00125 -0.00040 0.00455 0.00401 0.00486 -0.04727 -0.04051 0.01270 0.01327 0.01114 0.01787 0.01844 0.01632 0.03714 0.00312 0.00332 0.00297 1.92967 1.97777 1.94020 2.95521 2.77951 1.84686 3.52414 1.81549 1.84888 3.28125 2.86603 1.81437 2.75612 3.41730 1.83840 1.84168 1.82186 3.13909 3.44037 1.85863 1.83690 1.81905 1.88478 2.76199 2.59984 2.69869 1.85561 1.80291 1.80718 1.88186 2.22560 2.01467 2.21112 2.08859 1.96172 2.01462 1.78039 1.82869 1.80786 1.86836 2.00495 2.81856 1.96195 1.79650 1.85625 1.77083 2.07629 1.73726 2.14595 1.81184 1.86462 1.90597 1.95927 1.89970 1.90823 1.83289 1.95314 1.90365 3.15899 3.07827 3.02044 2.94958 2.93394 2.99083 2.97441 3.38881 2.95163 3.40833 3.35706 2.93116 3.23260 3.10836 1.97184 -0.91214 -2.43124 0.96797 0.28202 -1.63928 2.12631 0.20502 -0.50433 1.45085 -2.35614 -0.40097 -1.71286 2.67252 0.74194 -1.15586 1.99997 -0.41346 -2.51655 -0.63096 -3.04440 1.13571 0.21041 2.68413 -1.62255 2.05613 -1.75334 0.22316 1.09855 -3.06540 -0.89337 -1.83514 0.28411 2.45613 -1.38936 0.73618 -0.08663 -1.87910 2.06703 1.87241 0.07994 -2.25712 1.32294 -2.50974 1.62354 -0.47490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.028856 0.004285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.060125e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 818.7691629299 25 25 25 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) -0.0265307785 0.000000 1.021112 0.000000 1.046670 1.655227 0.000000 3.124949 2.170805 3.289949 0.000000 4.239619 4.020102 3.457141 3.552732 0.000000 4.905422 4.696284 4.136634 4.202073 0.960688 0.000000 2.517886 2.841175 2.853117 4.213064 5.645463 6.518707 0.000000 1.026686 1.606073 1.628672 3.514018 4.836886 5.603248 1.516649 0.000000 4.252058 3.805876 3.651962 2.844559 0.978363 1.567199 5.578540 4.821248 0.000000 3.252368 3.613064 3.694979 5.025220 6.602937 7.471353 0.960119 2.228309 6.534400 0.000000 2.566202 1.563905 3.017081 0.977300 4.201008 4.882800 3.578281 2.853386 3.630688 4.309522 0.000000 2.846122 2.006203 3.288682 1.544834 4.615657 5.403234 3.075364 2.782765 4.046727 3.754625 0.972824 0.000000 5.053666 4.531609 4.767216 3.342564 4.084313 4.932312 4.669952 4.915293 3.525079 5.427923 3.824714 3.344280 0.000000 4.582490 4.074510 4.451948 3.147585 4.513505 5.415389 3.892836 4.298633 3.980891 4.586585 3.389662 2.720103 0.974424 0.000000 5.100732 4.753592 4.653482 3.901196 3.905351 4.775925 4.622072 4.927130 3.561241 5.392762 4.343203 3.890717 0.964194 1.522161 0.000000 2.506048 2.937685 1.470730 3.928219 2.711161 3.413318 3.606501 2.837495 3.206841 4.480956 3.966047 4.146295 4.519536 4.440473 4.146497 0.000000 3.036092 3.195919 2.056969 3.669591 1.737218 2.444361 4.330835 3.520991 2.331791 5.253569 3.941632 4.228914 4.253160 4.366812 3.915950 0.983467 0.000000 2.816418 3.182280 1.935409 4.008075 3.089562 3.919601 3.164270 2.818508 3.457540 4.034455 4.031831 3.983104 3.943678 3.815321 3.467785 0.972053 1.565116 0.000000 4.485759 3.716928 4.245146 1.864871 2.759118 3.330157 5.409927 4.878037 1.808412 6.296829 2.817800 3.075638 2.649652 3.033195 3.170295 4.247496 3.631494 4.249138 0.000000 5.349296 4.517104 5.166429 2.479155 3.441928 3.836187 6.268920 5.756188 2.466992 7.126269 3.435456 3.703054 3.138650 3.603565 3.765707 5.188467 4.526323 5.202341 0.962584 0.000000 4.631023 3.934940 4.354721 2.255922 3.083069 3.804382 5.082210 4.825768 2.264203 5.945165 3.060711 3.004458 1.661225 2.157688 2.241257 4.235315 3.720798 4.009848 0.997426 1.574094 0.000000 3.366998 3.399749 3.423951 4.034135 5.346233 6.289983 1.458402 2.572220 5.182356 2.028610 3.650765 2.927996 3.485872 2.685209 3.397355 3.748029 4.276465 3.030127 4.833795 5.651204 4.272284 0.000000 3.598680 3.201115 3.812879 3.124876 5.226151 6.149964 2.380028 3.037113 4.801498 2.941995 2.803407 1.896107 2.763538 1.824552 3.086135 4.298296 4.568732 3.721823 3.974659 4.657723 3.414614 1.461038 0.000000 4.653637 4.737493 4.718535 5.286881 6.546078 7.500851 2.353576 3.762594 6.392469 2.394928 4.904339 4.081771 4.153520 3.346914 3.992260 4.919587 5.479816 4.101102 5.966738 6.720400 5.277647 1.375846 2.315149 0.000000 3.416332 3.529827 3.034079 4.008865 4.311858 5.256773 2.348033 2.908668 4.307826 3.112851 3.910133 3.406734 3.010141 2.559724 2.591362 2.794567 3.230279 1.906768 4.353249 5.236238 3.764798 1.428541 2.292946 2.323440 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0687,-2.2335,1.0334;-.3428,-1.4682,1.5696;-.395,-2.2185,.0952;-1.483,.3618,1.8221;-3.2282,-.6423,-1.105;-4.132,-.9635,-1.1584;2.2034,-1.0733,.3725;1.0196,-1.8998,.8368;-3.1998,.0615,-.4259;3.1267,-1.2173,.593;-.7056,-.0875,2.2082;.0536,.4619,1.9471;-.6502,2.488,-.6188;.1508,2.1931,-.1487;-.525,2.1468,-1.5118;-.8751,-1.9781,-1.2741;-1.7655,-1.5609,-1.2906;-.2536,-1.3091,-1.6074;-2.6269,1.3382,.7196;-3.2171,1.9869,1.1164;-1.9518,1.8473,.1904;1.9768,.2269,-.2481;1.3417,1.1179,.7201;3.144,.7999,-.6978;1.0189,.0767,-1.2972; 0.8497051 0.5305408 0.4638513 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031221291112 -860.031221291 1 8.574075442318e+02 -3.677642990817e+03 1.141461593143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.64D+01 1.28D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.29D+00 2.09D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.39D-02 1.62D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.33D-04 1.04D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.29D-07 4.74D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.57D-10 1.64D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.35D-13 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.273 -0.855 72.265 0.191 0.217 69.780 94.862 -0.079 85.262 -0.047 0.703 85.641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4036.500S Tue Apr 25 02:56:21 2023 -24.65115 -24.64666 -24.63272 -19.19076 -19.16534 -19.15251 -19.15042 -19.15026 -19.14766 -19.13722 -6.85946 -1.19914 -1.15654 -1.15383 -1.10003 -1.05936 -1.04587 -1.03989 -1.03430 -1.03133 -1.02140 -0.59342 -0.59084 -0.58622 -0.58268 -0.56789 -0.56378 -0.56046 -0.55547 -0.52674 -0.50293 -0.49978 -0.46535 -0.46243 -0.44589 -0.43138 -0.42799 -0.42385 -0.41293 -0.40605 -0.39516 -0.39167 -0.38903 -0.36950 -0.36289 -0.36244 -0.35110 -0.34780 -0.34565 -0.34296 -0.33441 -0.02238 0.00320 0.01996 0.02406 0.04269 0.04628 0.06848 0.08709 0.09246 0.09803 0.10612 0.11175 0.11553 0.12298 0.13331 0.13905 0.14899 0.15550 0.15813 0.16478 0.16936 0.18567 0.19106 0.19528 0.19966 0.20728 0.21104 0.21594 0.22422 0.22830 0.23176 0.23600 0.24182 0.24745 0.25444 0.26205 0.26289 0.26569 0.27446 0.27911 0.28639 0.29420 0.30087 0.30847 0.31748 0.32827 0.33794 0.33983 0.34546 0.35822 0.37612 0.38417 0.39312 0.40630 0.42077 0.42961 0.44310 0.45377 0.47306 0.47937 0.48803 0.49323 0.50310 0.51376 0.52654 0.52877 0.53174 0.54580 0.54847 0.56102 0.57971 0.60163 0.60779 0.60896 0.61910 0.63454 0.65082 0.65777 0.67849 0.77359 0.91177 0.92745 0.93642 0.95389 0.95921 0.96360 0.97094 0.97786 0.98520 0.99080 0.99873 1.00802 1.01755 1.03323 1.04236 1.05696 1.06206 1.06775 1.07765 1.08318 1.09053 1.12255 1.20286 1.20408 1.23367 1.24910 1.25977 1.26831 1.28324 1.29333 1.29714 1.31578 1.32696 1.33330 1.34844 1.35059 1.38192 1.38752 1.39636 1.40785 1.42055 1.42755 1.43372 1.44639 1.45783 1.47182 1.48025 1.48443 1.48786 1.51756 1.52211 1.53300 1.53917 1.56370 1.57808 1.59624 1.61449 1.61723 1.63220 1.65156 1.68467 1.70357 1.71604 1.75049 1.76177 1.78930 1.79546 1.80808 1.88270 1.99063 1.99380 2.00863 2.03453 2.04433 2.05532 2.07452 2.14465 2.15917 2.20004 2.20905 2.22579 2.26013 2.27904 2.29745 2.31073 2.34965 2.36659 2.38104 2.41786 2.43613 2.46093 2.51847 2.55606 2.57941 2.61110 2.64137 2.67141 2.67946 2.73069 2.74003 2.77818 2.81484 2.82531 2.90535 3.02174 3.03959 3.08391 3.10442 3.10826 3.11730 3.12266 3.13219 3.13320 3.14208 3.15296 3.16322 3.22069 3.27267 3.28448 3.29125 3.29643 3.31797 3.32729 3.33335 3.48560 3.52236 3.63671 3.65998 3.69657 3.70536 3.72622 3.78267 3.80394 3.80827 3.82562 3.83884 3.84209 3.85564 3.86752 3.86930 3.87527 3.87882 3.89219 3.90341 3.91284 3.92708 3.94235 3.99031 4.09280 4.22770 4.23239 4.36000 4.63785 4.67570 4.93265 4.96550 4.98201 4.99839 5.00144 5.01522 5.16884 5.25514 5.33919 5.36677 5.38588 5.41351 5.44470 5.55082 5.59932 5.62667 5.63638 5.65556 5.66818 5.69435 5.73093 6.32075 6.34763 6.38648 6.43286 6.44824 6.45908 6.53870 6.61074 6.65194 14.54721 49.84931 49.87438 49.88963 49.89697 49.90648 49.92778 49.95047 66.84455 66.84571 66.85470 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.640983 0.442100 0.459554 0.371882 -0.685562 0.296545 -0.834130 0.471926 0.368199 0.326965 -0.613744 0.290039 -0.560604 0.298055 0.269554 -0.627153 0.429065 0.284379 -0.747640 0.311315 0.423173 0.946278 -0.478727 -0.324391 -0.476093 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.732597 -0.020818 -0.507166 0.048177 0.007004 0.086290 -0.013152 0.946278 -0.478727 -0.324391 -0.476093 0.00000 -1.99552912e+00 -7.91381251e-02 4.58110531e-01 8.22730537e+01 -8.54631114e-01 7.22650520e+01 1.90749768e-01 2.17301566e-01 6.97803040e+01 -5.8760 -1.5482 -0.0009 -0.0008 -0.0004 1.6419 36.9550 47.3450 60.4695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9178 47.3420 60.4671 63.4043 68.1899 76.4306 87.3482 103.4423 135.2376 148.0892 158.1099 173.8041 184.7678 191.7988 209.2605 248.0051 252.9385 272.2788 302.8321 333.9485 348.5652 362.9253 377.6060 408.3776 422.8427 454.5774 488.3605 491.2336 500.3026 521.1629 549.6847 599.9574 635.7491 664.4150 675.5273 701.0042 733.4888 764.2080 860.7467 885.3512 916.4828 942.5415 959.7490 1013.6824 1054.4141 1082.0803 1235.2453 1475.6614 1645.6999 1654.6964 1680.8552 1688.6252 1718.8887 1807.0897 1816.2207 2363.7459 2681.0998 2909.6715 3189.2410 3458.1257 3547.3347 3594.8658 3651.4535 3698.5436 3712.1082 3854.6713 3870.1908 3897.0167 3898.1120 7.7666 5.0563 4.9376 4.7848 9.2391 6.6864 6.0701 5.3566 3.4304 1.6924 3.2115 4.1378 1.5343 4.5536 4.2432 1.5222 4.9735 5.1501 4.2337 5.3977 7.4435 1.1364 5.3407 6.4874 1.0743 1.0968 5.2279 6.1233 1.1522 6.6989 1.1043 1.1185 1.0514 1.0492 1.1309 1.1056 7.0788 1.0645 1.0878 1.5291 2.5804 1.1585 1.2738 2.6498 1.0627 2.0189 2.4792 1.1020 1.0755 1.0760 1.0752 1.0691 1.0692 1.0461 1.0459 1.1070 1.1025 1.0365 1.0677 1.0635 1.0608 1.0569 1.0594 1.0701 1.0681 1.0684 1.0660 1.0661 1.0694 0.0062 0.0067 0.0106 0.0113 0.0253 0.0230 0.0273 0.0338 0.0370 0.0219 0.0473 0.0736 0.0309 0.0987 0.1095 0.0552 0.1875 0.2250 0.2288 0.3547 0.5328 0.0882 0.4487 0.6374 0.1132 0.1335 0.7346 0.8706 0.1699 1.0720 0.1966 0.2372 0.2504 0.2729 0.3041 0.3201 2.2439 0.3663 0.4749 0.7062 1.2770 0.6064 0.6913 1.6042 0.6961 1.3928 2.2288 1.4139 1.7161 1.7358 1.7899 1.7962 1.8613 2.0127 2.0327 3.6442 4.6695 5.1701 6.3985 7.4930 7.8645 8.0471 8.3223 8.6248 8.6720 9.3528 9.4075 9.5397 9.5740 1.3998 0.1955 7.1174 0.3682 0.1464 4.1415 3.1573 3.2708 13.6287 59.8326 50.0657 6.2485 68.7672 4.5124 28.6328 41.3094 87.5261 18.6499 8.3423 41.2529 6.4040 56.5768 15.7939 39.9332 69.0108 68.8708 7.8183 15.7686 20.5782 19.7350 77.3133 162.9591 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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) 0 1-A -860.0312213 2.959E-9 2.397E-5 0.1904977 0.2104117 -859.8208096 -859.8198654 -859.8887649 4.7500446,-4.2564151,-0.4936294,-6.2786545,-7.3356924,2.1097124 C01 [X(B1F3H14O7)] 2.021751 0.0408809 -0.3303277 -0.993734 0.0186732 0.0281136 0.028386 -0.8288937 0.1421697 0.0620384 0.1647146 -1.035366 0.4992581 -0.3626629 0.1328797 -0.3744063 0.9633778 -0.1615352 0.1444785 -0.168032 0.3262577 0.2538965 0.02333 -0.0479636 0.0275805 0.3136724 -0.0293538 -0.1123942 -0.0683379 1.389674 0.4152539 -0.1267209 -0.1511512 -0.0971886 0.3367785 0.1355332 -0.1485561 0.1571165 0.5275257 -0.5933858 0.0749673 0.063056 0.0459327 -0.8062129 0.0505609 0.117723 0.0601147 -0.7612607 0.1821656 0.0081951 0.0337467 0.0395886 0.3024464 0.0079267 -0.0131479 0.0200688 0.3509933 -0.933206 -0.1217412 0.01232 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3671,2.1477,1.193;.9244,1.3336,1.4563;.44,2.2305,.1522;2.0109,-.5075,1.079;2.5505,.7975,-2.181;3.3773,1.1265,-2.5432;-1.8976,1.0514,1.2861;-.5982,1.8316,1.342;2.7572,.028,-1.6131;-2.6629,1.1681,1.854;1.454,-.1034,1.7731;.6339,-.6267,1.769;.242,-2.3775,-1.0533;-.3103,-2.1356,-.2878;-.2003,-1.9475,-1.7943;.3567,2.1331,-1.3129;1.1594,1.7237,-1.707;-.3676,1.4988,-1.4473;2.6171,-1.3614,-.4641;3.2907,-2.0445,-.3859;1.7746,-1.8169,-.7427;-1.9684,-.1776,.5042;-1.0451,-1.1599,1.0675;-3.2381,-.707,.4797;-1.4749,.083,-.8108; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3671,2.1477,1.193;.9244,1.3336,1.4563;.44,2.2305,.1522;2.0109,-.5075,1.0791;2.5505,.7975,-2.181;3.3773,1.1265,-2.5432;-1.8976,1.0514,1.2861;-.5982,1.8316,1.342;2.7572,.028,-1.6131;-2.6629,1.1681,1.854;1.454,-.1034,1.7731;.6339,-.6267,1.769;.242,-2.3775,-1.0533;-.3103,-2.1356,-.2878;-.2003,-1.9475,-1.7943;.3567,2.1331,-1.3129;1.1594,1.7237,-1.707;-.3676,1.4988,-1.4473;2.6171,-1.3614,-.4641;3.2907,-2.0445,-.3859;1.7746,-1.8169,-.7427;-1.9684,-.1776,.5042;-1.0451,-1.1599,1.0675;-3.2381,-.707,.4797;-1.4749,.083,-.8108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF36 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 818.7691629299 25 25 25 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) -0.0265307785 0.000000 1.021112 0.000000 1.046670 1.655227 0.000000 3.124949 2.170805 3.289949 0.000000 4.239619 4.020102 3.457141 3.552732 0.000000 4.905422 4.696284 4.136634 4.202073 0.960688 0.000000 2.517886 2.841175 2.853117 4.213064 5.645463 6.518707 0.000000 1.026686 1.606073 1.628672 3.514018 4.836886 5.603248 1.516649 0.000000 4.252058 3.805876 3.651962 2.844559 0.978363 1.567199 5.578540 4.821248 0.000000 3.252368 3.613064 3.694979 5.025220 6.602937 7.471353 0.960119 2.228309 6.534400 0.000000 2.566202 1.563905 3.017081 0.977300 4.201008 4.882800 3.578281 2.853386 3.630688 4.309522 0.000000 2.846122 2.006203 3.288682 1.544834 4.615657 5.403234 3.075364 2.782765 4.046727 3.754625 0.972824 0.000000 5.053666 4.531609 4.767216 3.342564 4.084313 4.932312 4.669952 4.915293 3.525079 5.427923 3.824714 3.344280 0.000000 4.582490 4.074510 4.451948 3.147585 4.513505 5.415389 3.892836 4.298633 3.980891 4.586585 3.389662 2.720103 0.974424 0.000000 5.100732 4.753592 4.653482 3.901196 3.905351 4.775925 4.622072 4.927130 3.561241 5.392762 4.343203 3.890717 0.964194 1.522161 0.000000 2.506048 2.937685 1.470730 3.928219 2.711161 3.413318 3.606501 2.837495 3.206841 4.480956 3.966047 4.146295 4.519536 4.440473 4.146497 0.000000 3.036092 3.195919 2.056969 3.669591 1.737218 2.444361 4.330835 3.520991 2.331791 5.253569 3.941632 4.228914 4.253160 4.366812 3.915950 0.983467 0.000000 2.816418 3.182280 1.935409 4.008075 3.089562 3.919601 3.164270 2.818508 3.457540 4.034455 4.031831 3.983104 3.943678 3.815321 3.467785 0.972053 1.565116 0.000000 4.485759 3.716928 4.245146 1.864871 2.759118 3.330157 5.409927 4.878037 1.808412 6.296829 2.817800 3.075638 2.649652 3.033195 3.170295 4.247496 3.631494 4.249138 0.000000 5.349296 4.517104 5.166429 2.479155 3.441928 3.836187 6.268920 5.756188 2.466992 7.126269 3.435456 3.703054 3.138650 3.603565 3.765707 5.188467 4.526323 5.202341 0.962584 0.000000 4.631023 3.934940 4.354721 2.255922 3.083069 3.804382 5.082210 4.825768 2.264203 5.945165 3.060711 3.004458 1.661225 2.157688 2.241257 4.235315 3.720798 4.009848 0.997426 1.574094 0.000000 3.366998 3.399749 3.423951 4.034135 5.346233 6.289983 1.458402 2.572220 5.182356 2.028610 3.650765 2.927996 3.485872 2.685209 3.397355 3.748029 4.276465 3.030127 4.833795 5.651204 4.272284 0.000000 3.598680 3.201115 3.812879 3.124876 5.226151 6.149964 2.380028 3.037113 4.801498 2.941995 2.803407 1.896107 2.763538 1.824552 3.086135 4.298296 4.568732 3.721823 3.974659 4.657723 3.414614 1.461038 0.000000 4.653637 4.737493 4.718535 5.286881 6.546078 7.500851 2.353576 3.762594 6.392469 2.394928 4.904339 4.081771 4.153520 3.346914 3.992260 4.919587 5.479816 4.101102 5.966738 6.720400 5.277647 1.375846 2.315149 0.000000 3.416332 3.529827 3.034079 4.008865 4.311858 5.256773 2.348033 2.908668 4.307826 3.112851 3.910133 3.406734 3.010141 2.559724 2.591362 2.794567 3.230279 1.906768 4.353249 5.236238 3.764798 1.428541 2.292946 2.323440 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0687,-2.2335,1.0334;-.3428,-1.4682,1.5696;-.395,-2.2185,.0952;-1.483,.3618,1.8221;-3.2282,-.6423,-1.105;-4.132,-.9635,-1.1584;2.2034,-1.0733,.3725;1.0196,-1.8998,.8368;-3.1998,.0615,-.4259;3.1267,-1.2173,.593;-.7056,-.0875,2.2082;.0536,.4619,1.9471;-.6502,2.488,-.6188;.1508,2.1931,-.1487;-.525,2.1468,-1.5118;-.8751,-1.9781,-1.2741;-1.7655,-1.5609,-1.2906;-.2536,-1.3091,-1.6074;-2.6269,1.3382,.7196;-3.2171,1.9869,1.1164;-1.9518,1.8473,.1904;1.9768,.2269,-.2481;1.3417,1.1179,.7201;3.144,.7999,-.6978;1.0189,.0767,-1.2972; 0.8497051 0.5305408 0.4638513 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031221291101 -860.031221291 1 8.574075444820e+02 -3.677642993370e+03 1.141461595446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT45.900S Tue Apr 25 02:56:27 2023 -24.65115 -24.64666 -24.63272 -19.19076 -19.16533 -19.15251 -19.15042 -19.15026 -19.14766 -19.13722 -6.85946 -1.19914 -1.15654 -1.15383 -1.10003 -1.05936 -1.04587 -1.03989 -1.03430 -1.03133 -1.02140 -0.59342 -0.59084 -0.58622 -0.58268 -0.56789 -0.56378 -0.56046 -0.55547 -0.52674 -0.50293 -0.49978 -0.46535 -0.46243 -0.44589 -0.43138 -0.42799 -0.42385 -0.41293 -0.40605 -0.39516 -0.39167 -0.38903 -0.36951 -0.36289 -0.36244 -0.35110 -0.34780 -0.34565 -0.34296 -0.33441 -0.02238 0.00320 0.01996 0.02406 0.04269 0.04628 0.06848 0.08709 0.09246 0.09803 0.10612 0.11175 0.11553 0.12298 0.13331 0.13905 0.14899 0.15550 0.15813 0.16478 0.16936 0.18567 0.19106 0.19528 0.19966 0.20728 0.21104 0.21594 0.22422 0.22830 0.23176 0.23600 0.24182 0.24745 0.25444 0.26205 0.26289 0.26569 0.27446 0.27911 0.28639 0.29420 0.30087 0.30847 0.31748 0.32827 0.33794 0.33983 0.34546 0.35822 0.37612 0.38417 0.39312 0.40630 0.42077 0.42961 0.44310 0.45377 0.47306 0.47937 0.48803 0.49323 0.50310 0.51376 0.52654 0.52877 0.53174 0.54580 0.54847 0.56102 0.57971 0.60163 0.60779 0.60896 0.61910 0.63454 0.65082 0.65777 0.67849 0.77359 0.91177 0.92745 0.93642 0.95389 0.95921 0.96360 0.97094 0.97786 0.98520 0.99080 0.99873 1.00802 1.01755 1.03323 1.04236 1.05696 1.06206 1.06775 1.07765 1.08318 1.09053 1.12255 1.20286 1.20408 1.23367 1.24910 1.25977 1.26831 1.28324 1.29333 1.29714 1.31578 1.32696 1.33330 1.34844 1.35059 1.38192 1.38752 1.39636 1.40785 1.42055 1.42755 1.43372 1.44639 1.45783 1.47182 1.48025 1.48443 1.48786 1.51756 1.52211 1.53300 1.53917 1.56370 1.57808 1.59624 1.61449 1.61723 1.63220 1.65156 1.68467 1.70357 1.71604 1.75049 1.76177 1.78930 1.79546 1.80808 1.88270 1.99063 1.99380 2.00863 2.03453 2.04433 2.05532 2.07452 2.14465 2.15917 2.20004 2.20905 2.22580 2.26013 2.27904 2.29745 2.31073 2.34965 2.36659 2.38104 2.41786 2.43613 2.46093 2.51847 2.55606 2.57941 2.61110 2.64137 2.67141 2.67946 2.73069 2.74003 2.77818 2.81484 2.82531 2.90535 3.02174 3.03959 3.08391 3.10442 3.10826 3.11730 3.12266 3.13219 3.13320 3.14208 3.15296 3.16322 3.22069 3.27267 3.28448 3.29125 3.29643 3.31797 3.32729 3.33335 3.48560 3.52236 3.63671 3.65998 3.69657 3.70536 3.72622 3.78267 3.80394 3.80827 3.82562 3.83884 3.84209 3.85564 3.86752 3.86930 3.87527 3.87882 3.89219 3.90341 3.91284 3.92708 3.94235 3.99031 4.09280 4.22770 4.23239 4.36000 4.63785 4.67570 4.93265 4.96551 4.98201 4.99839 5.00144 5.01522 5.16884 5.25514 5.33919 5.36677 5.38588 5.41351 5.44470 5.55082 5.59932 5.62667 5.63638 5.65556 5.66818 5.69435 5.73093 6.32075 6.34763 6.38648 6.43286 6.44824 6.45908 6.53870 6.61074 6.65194 14.54721 49.84931 49.87438 49.88963 49.89697 49.90648 49.92778 49.95047 66.84455 66.84571 66.85470 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.640983 0.442100 0.459554 0.371882 -0.685562 0.296545 -0.834130 0.471926 0.368199 0.326965 -0.613744 0.290039 -0.560604 0.298055 0.269554 -0.627153 0.429064 0.284379 -0.747640 0.311315 0.423173 0.946279 -0.478727 -0.324391 -0.476093 -0.00000 -5.0721 -0.2012 1.1644 5.2080 -53.3284 -71.3315 -72.0221 -9.3845 3.5924 0.6526 12.2323 -5.7709 -6.4614 -9.3845 3.5924 0.6526 -86.6371 11.5462 -16.4317 -8.8806 -18.7270 18.8512 -0.1426 13.6580 7.7254 -11.6462 -1172.1849 -960.3804 -594.4390 -70.5095 65.0813 -23.0841 13.2528 5.2482 -4.7144 -335.6987 -342.7112 -232.6497 41.6357 -18.0934 -15.3949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0312213 RMSD=3.695e-09 Dipole=2.0217514,0.0408818,-0.330328 Quadrupole=4.7500425,-4.2564098,-0.4936327,-6.2786586,-7.3356911,2.1097135 PG=C01 [X(B1F3H14O7)] 0 0.3671407731 2.1477292326 1.1930356469 0 0.9243663112 1.3335512731 1.4562536153 0 0.4399544369 2.2305083993 0.1521876258 0 2.0108974413 -0.5075254557 1.0790499159 0 2.5505383565 0.7974546866 -2.1809686828 0 3.3772676127 1.126457286 -2.5431799137 0 -1.8976414584 1.0514390105 1.2860823652 0 -0.5982451219 1.831612211 1.3419764181 0 2.7571740963 0.0280091182 -1.6131221752 0 -2.662919642 1.168082187 1.8540373713 0 1.4539520371 -0.1034492484 1.773059928 0 0.6338508108 -0.6267124187 1.7690123939 0 0.2419944306 -2.3775310612 -1.0532718783 0 -0.3103479261 -2.1356428129 -0.2878239514 0 -0.2003263095 -1.947541198 -1.7943058844 0 0.3566755022 2.1330812244 -1.3129473966 0 1.1593782725 1.7237328183 -1.7070402446 0 -0.3675509308 1.4987822235 -1.4472876579 0 2.6170621467 -1.3613838769 -0.4640747464 0 3.2907293147 -2.0444838707 -0.3858727182 0 1.7746120362 -1.8168833031 -0.7427447891 0 -1.9684264934 -0.1776446365 0.5042392 0 -1.0451040182 -1.1598854818 1.0675432183 0 -3.2381116809 -0.7070305842 0.4797061356 0 -1.474911456 0.0830320947 -0.8107593822 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3671,2.1477,1.193;.9244,1.3336,1.4563;.44,2.2305,.1522;2.0109,-.5075,1.0791;2.5505,.7975,-2.181;3.3773,1.1265,-2.5432;-1.8976,1.0514,1.2861;-.5982,1.8316,1.342;2.7572,.028,-1.6131;-2.6629,1.1681,1.854;1.454,-.1034,1.7731;.6339,-.6267,1.769;.242,-2.3775,-1.0533;-.3103,-2.1356,-.2878;-.2003,-1.9475,-1.7943;.3567,2.1331,-1.3129;1.1594,1.7237,-1.707;-.3676,1.4988,-1.4473;2.6171,-1.3614,-.4641;3.2907,-2.0445,-.3859;1.7746,-1.8169,-.7427;-1.9684,-.1776,.5042;-1.0451,-1.1599,1.0675;-3.2381,-.707,.4797;-1.4749,.083,-.8108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF36 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 818.7691629299 25 25 25 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) -0.0265307785 0.000000 1.021112 0.000000 1.046670 1.655227 0.000000 3.124949 2.170805 3.289949 0.000000 4.239619 4.020102 3.457141 3.552732 0.000000 4.905422 4.696284 4.136634 4.202073 0.960688 0.000000 2.517886 2.841175 2.853117 4.213064 5.645463 6.518707 0.000000 1.026686 1.606073 1.628672 3.514018 4.836886 5.603248 1.516649 0.000000 4.252058 3.805876 3.651962 2.844559 0.978363 1.567199 5.578540 4.821248 0.000000 3.252368 3.613064 3.694979 5.025220 6.602937 7.471353 0.960119 2.228309 6.534400 0.000000 2.566202 1.563905 3.017081 0.977300 4.201008 4.882800 3.578281 2.853386 3.630688 4.309522 0.000000 2.846122 2.006203 3.288682 1.544834 4.615657 5.403234 3.075364 2.782765 4.046727 3.754625 0.972824 0.000000 5.053666 4.531609 4.767216 3.342564 4.084313 4.932312 4.669952 4.915293 3.525079 5.427923 3.824714 3.344280 0.000000 4.582490 4.074510 4.451948 3.147585 4.513505 5.415389 3.892836 4.298633 3.980891 4.586585 3.389662 2.720103 0.974424 0.000000 5.100732 4.753592 4.653482 3.901196 3.905351 4.775925 4.622072 4.927130 3.561241 5.392762 4.343203 3.890717 0.964194 1.522161 0.000000 2.506048 2.937685 1.470730 3.928219 2.711161 3.413318 3.606501 2.837495 3.206841 4.480956 3.966047 4.146295 4.519536 4.440473 4.146497 0.000000 3.036092 3.195919 2.056969 3.669591 1.737218 2.444361 4.330835 3.520991 2.331791 5.253569 3.941632 4.228914 4.253160 4.366812 3.915950 0.983467 0.000000 2.816418 3.182280 1.935409 4.008075 3.089562 3.919601 3.164270 2.818508 3.457540 4.034455 4.031831 3.983104 3.943678 3.815321 3.467785 0.972053 1.565116 0.000000 4.485759 3.716928 4.245146 1.864871 2.759118 3.330157 5.409927 4.878037 1.808412 6.296829 2.817800 3.075638 2.649652 3.033195 3.170295 4.247496 3.631494 4.249138 0.000000 5.349296 4.517104 5.166429 2.479155 3.441928 3.836187 6.268920 5.756188 2.466992 7.126269 3.435456 3.703054 3.138650 3.603565 3.765707 5.188467 4.526323 5.202341 0.962584 0.000000 4.631023 3.934940 4.354721 2.255922 3.083069 3.804382 5.082210 4.825768 2.264203 5.945165 3.060711 3.004458 1.661225 2.157688 2.241257 4.235315 3.720798 4.009848 0.997426 1.574094 0.000000 3.366998 3.399749 3.423951 4.034135 5.346233 6.289983 1.458402 2.572220 5.182356 2.028610 3.650765 2.927996 3.485872 2.685209 3.397355 3.748029 4.276465 3.030127 4.833795 5.651204 4.272284 0.000000 3.598680 3.201115 3.812879 3.124876 5.226151 6.149964 2.380028 3.037113 4.801498 2.941995 2.803407 1.896107 2.763538 1.824552 3.086135 4.298296 4.568732 3.721823 3.974659 4.657723 3.414614 1.461038 0.000000 4.653637 4.737493 4.718535 5.286881 6.546078 7.500851 2.353576 3.762594 6.392469 2.394928 4.904339 4.081771 4.153520 3.346914 3.992260 4.919587 5.479816 4.101102 5.966738 6.720400 5.277647 1.375846 2.315149 0.000000 3.416332 3.529827 3.034079 4.008865 4.311858 5.256773 2.348033 2.908668 4.307826 3.112851 3.910133 3.406734 3.010141 2.559724 2.591362 2.794567 3.230279 1.906768 4.353249 5.236238 3.764798 1.428541 2.292946 2.323440 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0687,-2.2335,1.0334;-.3428,-1.4682,1.5696;-.395,-2.2185,.0952;-1.483,.3618,1.8221;-3.2282,-.6423,-1.105;-4.132,-.9635,-1.1584;2.2034,-1.0733,.3725;1.0196,-1.8998,.8368;-3.1998,.0615,-.4259;3.1267,-1.2173,.593;-.7056,-.0875,2.2082;.0536,.4619,1.9471;-.6502,2.488,-.6188;.1508,2.1931,-.1487;-.525,2.1468,-1.5118;-.8751,-1.9781,-1.2741;-1.7655,-1.5609,-1.2906;-.2536,-1.3091,-1.6074;-2.6269,1.3382,.7196;-3.2171,1.9869,1.1164;-1.9518,1.8473,.1904;1.9768,.2269,-.2481;1.3417,1.1179,.7201;3.144,.7999,-.6978;1.0189,.0767,-1.2972; 0.8497051 0.5305408 0.4638513 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031221291101 -860.031221291 1 8.574075444820e+02 -3.677642993370e+03 1.141461595446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7341 160.31 0.0070 0.000 51 52 0.63724 51 53 -0.29426 -859.746999721 2 Singlet-A 7.8249 158.45 0.0186 0.000 47 52 0.30900 50 52 0.59500 50 54 0.10497 3 Singlet-A 7.8900 157.14 0.0521 0.000 48 52 0.12597 49 52 0.66901 49 54 -0.13597 4 Singlet-A 8.0157 154.68 0.0403 0.000 48 52 0.67530 49 52 -0.13485 5 Singlet-A 8.0604 153.82 0.0080 0.000 45 52 0.13705 47 52 0.57758 50 52 -0.32907 6 Singlet-A 8.2172 150.88 0.0031 0.000 51 52 0.29426 51 53 0.60820 7 Singlet-A 8.2371 150.52 0.1054 0.000 45 52 0.54245 45 53 0.11455 46 52 0.35549 47 52 -0.12754 8 Singlet-A 8.5614 144.82 0.0125 0.000 45 52 -0.35869 45 53 0.11016 46 52 0.55839 46 53 -0.19766 9 Singlet-A 8.7095 142.35 0.0030 0.000 44 52 0.67451 44 53 -0.11974 10 Singlet-A 8.7738 141.31 0.0069 0.000 47 52 -0.15419 47 54 0.15266 50 53 0.60512 50 54 0.20493 50 57 0.10466 11 Singlet-A 8.8509 140.08 0.0046 0.000 47 53 0.11085 47 54 0.12228 48 53 0.50216 49 53 -0.38578 50 54 0.15485 12 Singlet-A 8.8828 139.58 0.0084 0.000 47 53 0.32508 47 54 0.24822 47 57 0.12848 48 53 -0.21620 49 53 0.15619 50 53 -0.26447 50 54 0.31945 50 55 -0.14869 13 Singlet-A 8.9173 139.04 0.0070 0.000 48 53 0.38775 49 53 0.45439 49 54 0.23021 49 55 0.22375 14 Singlet-A 8.9843 138.00 0.0036 0.000 48 53 -0.16342 48 54 0.14408 49 52 0.14314 49 53 -0.30943 49 54 0.42724 49 55 0.28094 51 54 -0.13518 15 Singlet-A 9.0263 137.36 0.0002 0.000 49 54 0.11986 51 54 0.63996 51 55 0.17956 16 Singlet-A 9.0771 136.59 0.0146 0.000 41 52 -0.10849 45 52 -0.12502 45 53 -0.19041 46 52 0.10775 46 53 0.42444 47 53 0.35520 47 55 0.10497 50 54 -0.13608 50 55 0.18028 17 Singlet-A 9.0930 136.35 0.0116 0.000 45 53 0.25752 46 52 -0.13647 46 53 -0.33091 47 53 0.39225 47 55 0.11120 50 54 -0.15337 50 55 0.20757 51 55 -0.18095 18 Singlet-A 9.1251 135.87 0.0124 0.000 43 52 0.19505 46 53 -0.15281 51 54 -0.18212 51 55 0.58065 51 57 0.13632 19 Singlet-A 9.2051 134.69 0.0080 0.000 41 52 -0.31694 43 52 0.53288 51 55 -0.22407 20 Singlet-A 9.2390 134.20 0.0187 0.000 41 52 -0.29682 42 52 -0.10797 47 53 -0.15293 47 54 -0.14445 50 54 0.40082 50 55 0.37475 PT3431.500S Tue Apr 25 03:03:37 2023 -24.65115 -24.64666 -24.63272 -19.19076 -19.16533 -19.15251 -19.15042 -19.15026 -19.14766 -19.13722 -6.85946 -1.19914 -1.15654 -1.15383 -1.10003 -1.05936 -1.04587 -1.03989 -1.03430 -1.03133 -1.02140 -0.59342 -0.59084 -0.58622 -0.58268 -0.56789 -0.56378 -0.56046 -0.55547 -0.52674 -0.50293 -0.49978 -0.46535 -0.46243 -0.44589 -0.43138 -0.42799 -0.42385 -0.41293 -0.40605 -0.39516 -0.39167 -0.38903 -0.36951 -0.36289 -0.36244 -0.35110 -0.34780 -0.34565 -0.34296 -0.33441 -0.02238 0.00320 0.01996 0.02406 0.04269 0.04628 0.06848 0.08709 0.09246 0.09803 0.10612 0.11175 0.11553 0.12298 0.13331 0.13905 0.14899 0.15550 0.15813 0.16478 0.16936 0.18567 0.19106 0.19528 0.19966 0.20728 0.21104 0.21594 0.22422 0.22830 0.23176 0.23600 0.24182 0.24745 0.25444 0.26205 0.26289 0.26569 0.27446 0.27911 0.28639 0.29420 0.30087 0.30847 0.31748 0.32827 0.33794 0.33983 0.34546 0.35822 0.37612 0.38417 0.39312 0.40630 0.42077 0.42961 0.44310 0.45377 0.47306 0.47937 0.48803 0.49323 0.50310 0.51376 0.52654 0.52877 0.53174 0.54580 0.54847 0.56102 0.57971 0.60163 0.60779 0.60896 0.61910 0.63454 0.65082 0.65777 0.67849 0.77359 0.91177 0.92745 0.93642 0.95389 0.95921 0.96360 0.97094 0.97786 0.98520 0.99080 0.99873 1.00802 1.01755 1.03323 1.04236 1.05696 1.06206 1.06775 1.07765 1.08318 1.09053 1.12255 1.20286 1.20408 1.23367 1.24910 1.25977 1.26831 1.28324 1.29333 1.29714 1.31578 1.32696 1.33330 1.34844 1.35059 1.38192 1.38752 1.39636 1.40785 1.42055 1.42755 1.43372 1.44639 1.45783 1.47182 1.48025 1.48443 1.48786 1.51756 1.52211 1.53300 1.53917 1.56370 1.57808 1.59624 1.61449 1.61723 1.63220 1.65156 1.68467 1.70357 1.71604 1.75049 1.76177 1.78930 1.79546 1.80808 1.88270 1.99063 1.99380 2.00863 2.03453 2.04433 2.05532 2.07452 2.14465 2.15917 2.20004 2.20905 2.22580 2.26013 2.27904 2.29745 2.31073 2.34965 2.36659 2.38104 2.41786 2.43613 2.46093 2.51847 2.55606 2.57941 2.61110 2.64137 2.67141 2.67946 2.73069 2.74003 2.77818 2.81484 2.82531 2.90535 3.02174 3.03959 3.08391 3.10442 3.10826 3.11730 3.12266 3.13219 3.13320 3.14208 3.15296 3.16322 3.22069 3.27267 3.28448 3.29125 3.29643 3.31797 3.32729 3.33335 3.48560 3.52236 3.63671 3.65998 3.69657 3.70536 3.72622 3.78267 3.80394 3.80827 3.82562 3.83884 3.84209 3.85564 3.86752 3.86930 3.87527 3.87882 3.89219 3.90341 3.91284 3.92708 3.94235 3.99031 4.09280 4.22770 4.23239 4.36000 4.63785 4.67570 4.93265 4.96551 4.98201 4.99839 5.00144 5.01522 5.16884 5.25514 5.33919 5.36677 5.38588 5.41351 5.44470 5.55082 5.59932 5.62667 5.63638 5.65556 5.66818 5.69435 5.73093 6.32075 6.34763 6.38648 6.43286 6.44824 6.45908 6.53870 6.61074 6.65194 14.54721 49.84931 49.87438 49.88963 49.89697 49.90648 49.92778 49.95047 66.84455 66.84571 66.85470 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.640983 0.442100 0.459554 0.371882 -0.685562 0.296545 -0.834130 0.471926 0.368199 0.326965 -0.613744 0.290039 -0.560604 0.298055 0.269554 -0.627153 0.429064 0.284379 -0.747640 0.311315 0.423173 0.946279 -0.478727 -0.324391 -0.476093 -0.00000 -5.0721 -0.2012 1.1644 5.2080 -53.3284 -71.3315 -72.0221 -9.3845 3.5924 0.6526 12.2323 -5.7709 -6.4614 -9.3845 3.5924 0.6526 -86.6371 11.5462 -16.4317 -8.8806 -18.7270 18.8512 -0.1426 13.6580 7.7254 -11.6462 -1172.1849 -960.3804 -594.4390 -70.5095 65.0813 -23.0841 13.2528 5.2482 -4.7144 -335.6987 -342.7112 -232.6497 41.6357 -18.0934 -15.3949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0312213 RMSD=3.695e-09 PG=C01 [X(B1F3H14O7)] 0 0.3671407731 2.1477292326 1.1930356469 0 0.9243663112 1.3335512731 1.4562536153 0 0.4399544369 2.2305083993 0.1521876258 0 2.0108974413 -0.5075254557 1.0790499159 0 2.5505383565 0.7974546866 -2.1809686828 0 3.3772676127 1.126457286 -2.5431799137 0 -1.8976414584 1.0514390105 1.2860823652 0 -0.5982451219 1.831612211 1.3419764181 0 2.7571740963 0.0280091182 -1.6131221752 0 -2.662919642 1.168082187 1.8540373713 0 1.4539520371 -0.1034492484 1.773059928 0 0.6338508108 -0.6267124187 1.7690123939 0 0.2419944306 -2.3775310612 -1.0532718783 0 -0.3103479261 -2.1356428129 -0.2878239514 0 -0.2003263095 -1.947541198 -1.7943058844 0 0.3566755022 2.1330812244 -1.3129473966 0 1.1593782725 1.7237328183 -1.7070402446 0 -0.3675509308 1.4987822235 -1.4472876579 0 2.6170621467 -1.3613838769 -0.4640747464 0 3.2907293147 -2.0444838707 -0.3858727182 0 1.7746120362 -1.8168833031 -0.7427447891 0 -1.9684264934 -0.1776446365 0.5042392 0 -1.0451040182 -1.1598854818 1.0675432183 0 -3.2381116809 -0.7070305842 0.4797061356 0 -1.474911456 0.0830320947 -0.8107593822 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3671,2.1477,1.193;.9244,1.3336,1.4563;.44,2.2305,.1522;2.0109,-.5075,1.0791;2.5505,.7975,-2.181;3.3773,1.1265,-2.5432;-1.8976,1.0514,1.2861;-.5982,1.8316,1.342;2.7572,.028,-1.6131;-2.6629,1.1681,1.854;1.454,-.1034,1.7731;.6339,-.6267,1.769;.242,-2.3775,-1.0533;-.3103,-2.1356,-.2878;-.2003,-1.9475,-1.7943;.3567,2.1331,-1.3129;1.1594,1.7237,-1.707;-.3676,1.4988,-1.4473;2.6171,-1.3614,-.4641;3.2907,-2.0445,-.3859;1.7746,-1.8169,-.7427;-1.9684,-.1776,.5042;-1.0451,-1.1599,1.0675;-3.2381,-.707,.4797;-1.4749,.083,-.8108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF36 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 818.7691629299 25 25 25 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) -0.0265307785 0.000000 1.021112 0.000000 1.046670 1.655227 0.000000 3.124949 2.170805 3.289949 0.000000 4.239619 4.020102 3.457141 3.552732 0.000000 4.905422 4.696284 4.136634 4.202073 0.960688 0.000000 2.517886 2.841175 2.853117 4.213064 5.645463 6.518707 0.000000 1.026686 1.606073 1.628672 3.514018 4.836886 5.603248 1.516649 0.000000 4.252058 3.805876 3.651962 2.844559 0.978363 1.567199 5.578540 4.821248 0.000000 3.252368 3.613064 3.694979 5.025220 6.602937 7.471353 0.960119 2.228309 6.534400 0.000000 2.566202 1.563905 3.017081 0.977300 4.201008 4.882800 3.578281 2.853386 3.630688 4.309522 0.000000 2.846122 2.006203 3.288682 1.544834 4.615657 5.403234 3.075364 2.782765 4.046727 3.754625 0.972824 0.000000 5.053666 4.531609 4.767216 3.342564 4.084313 4.932312 4.669952 4.915293 3.525079 5.427923 3.824714 3.344280 0.000000 4.582490 4.074510 4.451948 3.147585 4.513505 5.415389 3.892836 4.298633 3.980891 4.586585 3.389662 2.720103 0.974424 0.000000 5.100732 4.753592 4.653482 3.901196 3.905351 4.775925 4.622072 4.927130 3.561241 5.392762 4.343203 3.890717 0.964194 1.522161 0.000000 2.506048 2.937685 1.470730 3.928219 2.711161 3.413318 3.606501 2.837495 3.206841 4.480956 3.966047 4.146295 4.519536 4.440473 4.146497 0.000000 3.036092 3.195919 2.056969 3.669591 1.737218 2.444361 4.330835 3.520991 2.331791 5.253569 3.941632 4.228914 4.253160 4.366812 3.915950 0.983467 0.000000 2.816418 3.182280 1.935409 4.008075 3.089562 3.919601 3.164270 2.818508 3.457540 4.034455 4.031831 3.983104 3.943678 3.815321 3.467785 0.972053 1.565116 0.000000 4.485759 3.716928 4.245146 1.864871 2.759118 3.330157 5.409927 4.878037 1.808412 6.296829 2.817800 3.075638 2.649652 3.033195 3.170295 4.247496 3.631494 4.249138 0.000000 5.349296 4.517104 5.166429 2.479155 3.441928 3.836187 6.268920 5.756188 2.466992 7.126269 3.435456 3.703054 3.138650 3.603565 3.765707 5.188467 4.526323 5.202341 0.962584 0.000000 4.631023 3.934940 4.354721 2.255922 3.083069 3.804382 5.082210 4.825768 2.264203 5.945165 3.060711 3.004458 1.661225 2.157688 2.241257 4.235315 3.720798 4.009848 0.997426 1.574094 0.000000 3.366998 3.399749 3.423951 4.034135 5.346233 6.289983 1.458402 2.572220 5.182356 2.028610 3.650765 2.927996 3.485872 2.685209 3.397355 3.748029 4.276465 3.030127 4.833795 5.651204 4.272284 0.000000 3.598680 3.201115 3.812879 3.124876 5.226151 6.149964 2.380028 3.037113 4.801498 2.941995 2.803407 1.896107 2.763538 1.824552 3.086135 4.298296 4.568732 3.721823 3.974659 4.657723 3.414614 1.461038 0.000000 4.653637 4.737493 4.718535 5.286881 6.546078 7.500851 2.353576 3.762594 6.392469 2.394928 4.904339 4.081771 4.153520 3.346914 3.992260 4.919587 5.479816 4.101102 5.966738 6.720400 5.277647 1.375846 2.315149 0.000000 3.416332 3.529827 3.034079 4.008865 4.311858 5.256773 2.348033 2.908668 4.307826 3.112851 3.910133 3.406734 3.010141 2.559724 2.591362 2.794567 3.230279 1.906768 4.353249 5.236238 3.764798 1.428541 2.292946 2.323440 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0687,-2.2335,1.0334;-.3428,-1.4682,1.5696;-.395,-2.2185,.0952;-1.483,.3618,1.8221;-3.2282,-.6423,-1.105;-4.132,-.9635,-1.1584;2.2034,-1.0733,.3725;1.0196,-1.8998,.8368;-3.1998,.0615,-.4259;3.1267,-1.2173,.593;-.7056,-.0875,2.2082;.0536,.4619,1.9471;-.6502,2.488,-.6188;.1508,2.1931,-.1487;-.525,2.1468,-1.5118;-.8751,-1.9781,-1.2741;-1.7655,-1.5609,-1.2906;-.2536,-1.3091,-1.6074;-2.6269,1.3382,.7196;-3.2171,1.9869,1.1164;-1.9518,1.8473,.1904;1.9768,.2269,-.2481;1.3417,1.1179,.7201;3.144,.7999,-.6978;1.0189,.0767,-1.2972; 0.8497051 0.5305408 0.4638513 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= 555 RedAO= T EigKep= 3.88D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036746502692 -860.074716704582 -0.037970201889 -860.074911104253 -0.000194399672 -860.075198203577 -0.000287099323 -860.075212683530 -0.000014479953 -860.075213915853 -0.000001232323 -860.075213997273 -0.000000081420 -860.075214010562 -0.000000013290 -860.075214010636 -0.000000000074 -860.075214010694 -0.000000000058 -860.075214011 10 8.572749420250e+02 -3.677868094276e+03 1.141775306089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1441.100S Tue Apr 25 03:06:38 2023 -24.64784 -24.64314 -24.63007 -19.18922 -19.16291 -19.15119 -19.14882 -19.14862 -19.14674 -19.13384 -6.84791 -1.19404 -1.15227 -1.14942 -1.09723 -1.05626 -1.04346 -1.03701 -1.03137 -1.02875 -1.01727 -0.59086 -0.58782 -0.58159 -0.57941 -0.56511 -0.56114 -0.55760 -0.55254 -0.52250 -0.49870 -0.49577 -0.46352 -0.46062 -0.44456 -0.43012 -0.42558 -0.42199 -0.41066 -0.40472 -0.39390 -0.38964 -0.38679 -0.36765 -0.36111 -0.36025 -0.35044 -0.34693 -0.34455 -0.34261 -0.33255 -0.02199 0.00328 0.01970 0.02359 0.04222 0.04567 0.06698 0.08622 0.09105 0.09667 0.10417 0.11076 0.11479 0.12235 0.13140 0.13773 0.14672 0.15252 0.15534 0.16115 0.16592 0.18183 0.18504 0.19137 0.19515 0.20296 0.20711 0.20773 0.21802 0.22568 0.22696 0.23078 0.23752 0.24302 0.24691 0.25527 0.25946 0.26160 0.26861 0.27191 0.27996 0.28618 0.29458 0.29867 0.30711 0.31447 0.31914 0.32982 0.33844 0.35084 0.35281 0.36714 0.38109 0.38837 0.40084 0.40899 0.41573 0.42277 0.42387 0.44897 0.45219 0.46321 0.46466 0.47230 0.48743 0.49701 0.50201 0.50372 0.51414 0.51582 0.52205 0.53498 0.53757 0.54977 0.56111 0.57061 0.58052 0.58765 0.59391 0.60685 0.60995 0.62140 0.63534 0.64013 0.65778 0.66598 0.67451 0.67854 0.69779 0.70547 0.73284 0.75179 0.75520 0.77636 0.78704 0.79028 0.80957 0.82010 0.82855 0.83618 0.84966 0.85499 0.86614 0.87395 0.89466 0.90272 0.90485 0.91465 0.91840 0.92226 0.93488 0.93683 0.94767 0.94974 0.96168 0.97083 0.97902 0.98811 1.00582 1.01527 1.01979 1.02511 1.03790 1.04267 1.05257 1.06202 1.07970 1.08409 1.09069 1.09896 1.10592 1.11505 1.12670 1.12920 1.13339 1.14447 1.16512 1.17172 1.18383 1.19160 1.19748 1.20530 1.21902 1.22609 1.23903 1.24607 1.25840 1.26577 1.27781 1.27838 1.29434 1.30589 1.31196 1.32504 1.32957 1.33707 1.34233 1.35534 1.36324 1.37526 1.38302 1.38836 1.39773 1.40979 1.41805 1.42232 1.42366 1.44857 1.46429 1.47022 1.48860 1.49970 1.50568 1.51519 1.52262 1.52892 1.54423 1.54770 1.57876 1.58385 1.59099 1.60596 1.61903 1.62746 1.63071 1.64730 1.65229 1.66071 1.68797 1.69007 1.71286 1.71618 1.73854 1.74255 1.76976 1.81029 1.82196 1.82933 1.84879 1.87708 1.89051 1.90614 1.91014 1.94855 1.95648 1.99739 2.02442 2.05498 2.11364 2.13510 2.14237 2.17003 2.17915 2.20705 2.21450 2.22923 2.23809 2.26573 2.29263 2.32880 2.34586 2.40608 2.51152 2.56246 2.60439 2.63926 2.66185 2.68625 2.68791 2.71373 2.72135 2.75654 2.77510 2.78874 2.80072 2.82851 2.84548 2.88217 2.89838 2.95835 2.96348 2.97856 3.01216 3.06928 3.09556 3.13014 3.13835 3.17031 3.17607 3.22182 3.22422 3.23312 3.26052 3.28236 3.30670 3.32875 3.34138 3.34894 3.35778 3.37615 3.38394 3.38879 3.40359 3.41314 3.41681 3.43377 3.44431 3.45750 3.46683 3.48606 3.49250 3.50894 3.51566 3.52623 3.54276 3.56364 3.57966 3.58731 3.65314 3.70899 3.75767 3.81137 3.81704 3.84823 3.86046 3.87587 3.90022 3.96301 4.01326 4.02775 4.03578 4.05678 4.07477 4.09318 4.14146 4.15328 4.17450 4.18418 4.20022 4.21812 4.22487 4.24064 4.28859 4.30876 4.31717 4.33359 4.33860 4.35411 4.38565 4.61040 4.61484 4.62328 4.62768 4.65864 4.66917 4.68293 4.69100 4.69381 4.71076 4.71660 4.73838 4.74213 4.76514 4.78986 4.81053 4.82694 4.83771 4.84926 4.86325 4.86936 4.87667 4.89820 4.90239 4.94628 4.96686 4.97507 4.98560 5.01900 5.03001 5.03834 5.05753 5.06943 5.09288 5.11502 5.12800 5.14807 5.16928 5.16962 5.17981 5.18491 5.20685 5.20855 5.20966 5.23006 5.23534 5.25788 5.26323 5.27571 5.28756 5.30557 5.31888 5.32372 5.35834 5.37273 5.38593 5.40051 5.40158 5.40645 5.42374 5.43688 5.44501 5.44814 5.48774 5.50437 5.50910 5.53828 5.53990 5.54829 5.56854 5.57648 5.57859 5.58300 5.59536 5.61043 5.65594 5.66970 5.68585 5.70985 5.71612 5.74884 5.77558 5.78565 5.82584 5.83287 5.85536 5.86755 5.89498 5.95496 6.09179 6.41456 6.48401 6.49527 6.54201 6.59196 6.62087 6.65469 6.65862 6.66862 6.67690 6.69052 6.71249 6.72022 6.73505 6.75202 6.76079 6.80055 6.86868 6.87639 6.89829 6.92227 6.93637 6.96432 6.96741 6.98525 6.98690 7.00393 7.01038 7.04616 7.05775 7.08198 7.10259 7.12370 7.13220 7.18076 7.22244 7.32581 7.37455 7.41527 7.44164 7.47109 7.67817 8.00623 8.07531 14.33177 14.33908 14.36068 14.36747 14.37019 14.38035 14.38891 14.39018 14.40140 14.40824 14.42063 14.42488 14.43290 14.44153 14.45340 14.45504 14.46319 14.46738 14.47309 14.47563 14.56454 14.63551 14.64793 14.65672 14.66155 14.67591 14.68480 14.82934 14.87615 14.98031 15.00887 15.03678 15.05088 15.05611 15.07548 16.02059 19.35467 19.36486 19.37806 19.38861 19.39144 19.39562 19.41103 19.45134 19.46966 19.48287 19.53422 19.57058 19.58258 19.64139 19.65292 49.97568 49.99821 50.01763 50.01909 50.05087 50.05584 50.16701 66.98359 67.06451 67.10319 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.783707 0.511695 0.571834 0.373254 -0.648505 0.240034 -0.840596 0.536655 0.387303 0.244698 -0.666977 0.300143 -0.590960 0.306609 0.253036 -0.713838 0.437768 0.311463 -0.755910 0.266775 0.499638 1.165666 -0.526603 -0.439148 -0.440328 -0.00000 -5.0312 -0.3123 1.1689 5.1746 -53.7504 -70.1760 -71.0521 -9.0231 3.5256 0.6088 11.2424 -5.1832 -6.0592 -9.0231 3.5256 0.6088 -84.4746 10.4246 -15.3527 -9.1063 -18.1761 18.3378 -0.7490 12.6474 7.3565 -11.3990 -1183.4011 -944.7199 -587.2291 -68.0506 63.4044 -22.1643 12.4700 4.4520 -5.5422 -335.8465 -340.2928 -230.4832 41.9147 -16.9335 -14.1216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075214 RMSD=2.760e-09 Dipole=2.0090359,0.0841195,-0.3183807 Quadrupole=4.2170339,-3.8251817,-0.3918522,-6.0233408,-6.913418,2.0546425 PG=C01 [X(B1F3H14O7)] 0 0.3671407731 2.1477292326 1.1930356469 0 0.9243663112 1.3335512731 1.4562536153 0 0.4399544369 2.2305083993 0.1521876258 0 2.0108974413 -0.5075254557 1.0790499159 0 2.5505383565 0.7974546866 -2.1809686828 0 3.3772676127 1.126457286 -2.5431799137 0 -1.8976414584 1.0514390105 1.2860823652 0 -0.5982451219 1.831612211 1.3419764181 0 2.7571740963 0.0280091182 -1.6131221752 0 -2.662919642 1.168082187 1.8540373713 0 1.4539520371 -0.1034492484 1.773059928 0 0.6338508108 -0.6267124187 1.7690123939 0 0.2419944306 -2.3775310612 -1.0532718783 0 -0.3103479261 -2.1356428129 -0.2878239514 0 -0.2003263095 -1.947541198 -1.7943058844 0 0.3566755022 2.1330812244 -1.3129473966 0 1.1593782725 1.7237328183 -1.7070402446 0 -0.3675509308 1.4987822235 -1.4472876579 0 2.6170621467 -1.3613838769 -0.4640747464 0 3.2907293147 -2.0444838707 -0.3858727182 0 1.7746120362 -1.8168833031 -0.7427447891 0 -1.9684264934 -0.1776446365 0.5042392 0 -1.0451040182 -1.1598854818 1.0675432183 0 -3.2381116809 -0.7070305842 0.4797061356 0 -1.474911456 0.0830320947 -0.8107593822