Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF110 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4245,-1.7196,.294;-.6543,-2.3173,.9078;1.3683,-2.5988,-.1496;-.0582,-.9563,-.8338;1.0546,-.766,1.2688;1.9804,-.4172,.9989;.4605,.0357,1.5816;-2.9611,-.094,.7816;.1778,1.0356,-1.0091;-.3786,1.1948,1.8492;-1.3039,.8599,1.9026;3.2782,.1757,.5226;3.159,1.0306,.038;-.3276,1.72,1.032;3.725,-.4278,-.0755;-2.7717,-.0643,1.7306;-2.4795,-.9555,1.9431;.098,1.9828,-.8423;-.6851,2.2604,-1.3681;-2.7334,-.3481,-1.1818;-3.2615,-1.0668,-1.5358;-1.8256,-.6887,-1.115;2.7806,2.4746,-.7359;1.8134,2.467,-.8775;2.9566,3.2287,-.1702;-2.2222,2.26,-2.1881;-2.2025,2.2565,-3.1464;-2.5998,1.4058,-1.922; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084055/Gau-507.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084055/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF110/ #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 8h2O-BF3/ CONF110 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 18 18 19 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 11 14 16 13 15 23 18 17 19 24 26 21 22 28 24 25 27 28 1.3776 1.364 1.4448 1.5022 1.8095 1.0255 1.0457 1.5042 1.4557 0.9682 0.9651 0.9855 0.9727 1.743 0.9899 0.9599 1.6815 1.94 0.9616 0.9833 1.7827 1.7421 0.9596 0.9719 1.9084 0.9775 0.959 0.9585 0.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 8 8 11 9 9 9 14 14 19 18 21 21 22 13 13 24 18 19 19 27 20 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 14 16 16 16 18 18 18 18 18 18 19 20 20 20 23 23 23 24 26 26 26 28 3 4 5 4 5 5 22 6 7 7 11 14 14 16 13 15 15 18 11 17 17 14 19 24 19 24 24 26 22 28 28 24 25 25 23 27 28 28 26 114.0234 108.3841 108.3449 108.5335 109.2645 108.1384 121.717 115.0713 116.2574 109.3236 106.2988 104.1961 106.1522 164.9036 113.0493 110.5547 107.0906 153.6805 106.1174 104.3415 102.3447 92.9851 104.5125 100.5777 112.3445 105.484 132.7756 162.6175 106.0719 125.7238 106.4628 106.4197 111.2509 105.8555 162.0416 116.8997 102.38 106.1837 160.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 5 5 12 4 5 5 12 4 6 7 13 22 6 7 13 22 12 10 23 20 12 10 23 20 9 9 4 11 9 9 4 11 -1 -1 -1 -1 -2 -2 -2 -2 175.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1673 175.1746 169.9276 179.3677 179.7225 175.9764 171.8851 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 17 6 6 15 15 10 10 10 9 14 24 9 14 19 18 18 21 22 13 25 19 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 12 12 12 12 14 14 14 18 18 18 18 18 18 19 19 20 20 23 23 26 26 4 4 4 5 5 5 5 5 5 20 20 10 10 10 10 12 12 12 12 11 11 14 14 16 16 16 23 23 23 23 18 18 18 19 19 19 24 24 24 26 26 28 28 24 24 28 28 22 22 22 6 7 6 7 6 7 21 28 11 14 11 14 13 15 13 15 16 16 18 18 8 17 8 24 25 24 25 9 19 24 26 26 26 23 23 23 27 28 26 26 18 18 20 20 9.014 133.3392 -108.2365 167.2243 -63.1228 42.4575 172.1104 -75.4999 54.153 -78.9945 143.5083 37.8722 -73.0002 167.3506 56.4783 92.0817 -27.0176 -38.7788 -157.8782 -25.3408 85.189 14.5802 -97.4224 -59.4795 49.6181 -109.0976 -13.1294 100.5992 108.0507 -138.2207 15.2776 122.2995 -86.5629 31.0571 -68.4144 150.9132 -42.4041 53.7212 -163.7414 -108.7042 6.8479 -144.4475 -19.8286 4.8764 -113.581 -10.6117 112.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 939.7523330175 28 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= 360 RedAO= T EigKep= 1.84D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00205 0.00241 0.00433 0.00507 0.00578 0.00693 0.00964 0.01021 0.01354 0.01650 0.01900 0.02058 0.02300 0.02527 0.02644 0.03046 0.03444 0.03583 0.03648 0.03919 0.04288 0.04838 0.05120 0.05158 0.05498 0.06101 0.06306 0.06349 0.06917 0.07176 0.07436 0.07872 0.08457 0.08667 0.09242 0.09943 0.10520 0.10856 0.11342 0.11744 0.11902 0.12509 0.13218 0.13368 0.14105 0.14459 0.15178 0.16020 0.16636 0.17026 0.18454 0.19009 0.20396 0.20943 0.21598 0.27372 0.29095 0.35785 0.40242 0.42528 0.48162 0.48401 0.50127 0.50412 0.50792 0.51565 0.51857 0.52589 0.54097 0.54418 0.54668 0.55465 0.55552 0.55768 0.55797 0.60772 1.01513 -1.46964365e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.62923 2.58406 2.75953 2.83583 3.38155 1.91957 1.96904 2.93644 2.79446 1.83439 1.83600 1.86242 1.84474 3.37397 1.86673 1.81864 3.24316 3.60756 1.82878 1.85341 3.37604 3.39011 1.81911 1.84506 3.51791 1.85350 1.81694 1.81616 1.84412 2.00378 1.87116 1.89270 1.91148 1.90085 1.88008 2.08787 1.98780 2.00677 1.92706 1.83729 1.80651 1.84702 2.81098 1.96833 2.00230 1.87568 2.66123 1.90709 1.80397 1.76539 1.64848 1.82063 1.81694 1.91919 1.83089 2.31196 2.76666 1.85685 2.19978 1.87045 1.89965 2.09992 1.86553 2.81012 2.24369 1.85315 1.86882 2.79433 3.05768 3.03023 2.99010 2.87727 3.12136 3.10424 3.05592 2.93946 -0.03581 2.14861 -2.06965 2.93322 -1.10122 0.74149 2.99025 -1.33026 0.91850 -1.32800 2.52868 0.65854 -1.25805 2.89273 0.97615 1.62782 -0.50972 -0.62436 -2.76191 -0.33205 1.57399 0.26181 -1.66612 -1.29983 0.59499 -1.89482 -0.23387 1.88655 1.95599 -2.20678 0.30977 2.17700 -1.53818 0.66794 -1.08170 2.85063 -0.56512 1.15590 -2.74915 -2.42763 -0.18532 -2.78276 -0.58089 -0.07408 -2.36701 0.16256 2.60905 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00007 0.00015 -0.00033 0.00083 -0.00005 0.00002 0.00012 -0.00009 -0.00003 0.00000 0.00004 -0.00003 -0.00038 0.00002 -0.00002 -0.00042 0.00025 -0.00000 -0.00003 0.00005 0.00010 -0.00002 -0.00004 -0.00052 -0.00001 -0.00001 -0.00003 -0.00003 -0.00011 -0.00002 -0.00000 -0.00007 0.00020 0.00000 0.00011 0.00008 0.00005 0.00005 0.00026 -0.00015 0.00025 -0.00025 0.00009 0.00007 -0.00002 0.00009 -0.00004 0.00000 -0.00017 0.00016 -0.00010 0.00006 -0.00019 0.00007 0.00006 0.00015 0.00007 -0.00016 -0.00015 -0.00016 -0.00003 -0.00002 -0.00017 0.00022 0.00030 0.00010 -0.00026 -0.00021 -0.00011 0.00021 -0.00041 -0.00005 -0.00007 0.00013 0.00022 -0.00009 -0.00028 -0.00008 0.00005 0.00025 0.00006 0.00026 0.00003 0.00022 -0.00017 -0.00007 0.00007 -0.00020 0.00023 -0.00005 0.00014 0.00008 0.00005 -0.00002 -0.00027 -0.00024 0.00013 -0.00019 0.00036 0.00028 0.00009 -0.00026 -0.00041 -0.00006 -0.00021 -0.00017 -0.00025 -0.00029 0.00053 0.00046 0.00056 -0.00038 -0.00018 -0.00034 -0.00122 -0.00047 -0.00045 -0.00066 0.00034 0.00050 0.00049 0.00110 -0.00011 -0.00002 -0.00001 0.00018 -0.00020 0.00008 0.00003 -0.00027 -0.00015 0.00003 -0.00000 -0.00001 0.00002 0.00008 0.00002 0.00002 0.00001 -0.00027 -0.00002 0.00003 -0.00011 -0.00031 0.00001 0.00000 0.00014 0.00003 0.00001 0.00002 0.00003 0.00007 0.00003 0.00001 0.00002 -0.00008 -0.00006 -0.00001 0.00004 0.00005 -0.00023 -0.00010 0.00008 -0.00018 0.00020 -0.00004 -0.00018 -0.00004 -0.00002 -0.00008 0.00006 0.00013 -0.00013 0.00010 -0.00005 -0.00001 0.00007 -0.00004 0.00018 -0.00005 0.00003 0.00001 -0.00006 -0.00033 -0.00001 0.00004 -0.00016 -0.00008 -0.00007 -0.00017 0.00017 0.00008 0.00014 0.00043 -0.00003 -0.00013 -0.00017 0.00010 0.00032 0.00043 0.00032 0.00012 -0.00013 0.00008 -0.00017 0.00013 -0.00012 -0.00001 0.00007 0.00001 0.00021 -0.00005 0.00015 -0.00023 -0.00004 -0.00020 -0.00001 -0.00022 -0.00024 -0.00055 -0.00040 0.00015 0.00025 -0.00010 0.00005 -0.00029 -0.00016 -0.00051 0.00050 0.00055 0.00057 0.00004 0.00014 0.00006 -0.00023 -0.00036 -0.00030 0.00037 -0.00001 0.00023 0.00018 0.00039 0.00086 -0.00008 -0.00041 -0.00001 -0.00009 0.00014 -0.00015 0.00063 0.00003 0.00004 -0.00015 -0.00024 0.00000 -0.00000 0.00003 -0.00001 -0.00030 0.00004 0.00000 -0.00041 -0.00003 -0.00002 0.00000 -0.00006 -0.00021 -0.00001 -0.00004 -0.00038 0.00002 0.00000 -0.00001 -0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00013 -0.00006 0.00010 0.00012 0.00010 -0.00018 0.00016 -0.00008 0.00006 -0.00005 0.00005 -0.00011 -0.00006 0.00007 -0.00012 0.00007 -0.00004 0.00003 -0.00000 0.00001 -0.00020 0.00014 0.00002 0.00033 0.00002 -0.00014 -0.00014 -0.00023 -0.00036 -0.00003 -0.00013 0.00005 0.00022 0.00003 -0.00044 -0.00004 -0.00003 0.00035 0.00002 -0.00008 -0.00020 -0.00004 0.00032 0.00023 0.00015 0.00024 0.00017 0.00012 0.00013 0.00008 0.00016 0.00011 -0.00019 -0.00000 0.00008 0.00001 0.00018 0.00011 -0.00009 0.00004 -0.00015 -0.00003 -0.00049 -0.00049 -0.00042 -0.00059 0.00052 0.00053 -0.00002 -0.00021 -0.00070 -0.00023 -0.00072 0.00033 0.00030 0.00028 0.00057 0.00060 0.00062 -0.00061 -0.00053 -0.00065 -0.00086 -0.00048 -0.00022 -0.00048 0.00073 0.00136 0.00041 0.00069 2.62922 2.58397 2.75966 2.83568 3.38217 1.91960 1.96909 2.93629 2.79421 1.83440 1.83599 1.86245 1.84473 3.37367 1.86678 1.81864 3.24275 3.60753 1.82876 1.85342 3.37598 3.38990 1.81910 1.84502 3.51754 1.85352 1.81695 1.81615 1.84412 2.00374 1.87117 1.89271 1.91143 1.90098 1.88002 2.08797 1.98792 2.00687 1.92688 1.83745 1.80643 1.84709 2.81093 1.96838 2.00219 1.87562 2.66130 1.90697 1.80403 1.76535 1.64851 1.82063 1.81695 1.91899 1.83103 2.31198 2.76699 1.85687 2.19965 1.87031 1.89943 2.09956 1.86550 2.80999 2.24375 1.85337 1.86885 2.79390 3.05764 3.03021 2.99045 2.87730 3.12128 3.10403 3.05588 2.93978 -0.03558 2.14876 -2.06941 2.93339 -1.10110 0.74163 2.99033 -1.33010 0.91860 -1.32819 2.52868 0.65861 -1.25804 2.89291 0.97625 1.62773 -0.50969 -0.62451 -2.76194 -0.33254 1.57350 0.26139 -1.66671 -1.29931 0.59552 -1.89483 -0.23408 1.88585 1.95576 -2.20750 0.31010 2.17731 -1.53790 0.66851 -1.08110 2.85125 -0.56573 1.15537 -2.74980 -2.42848 -0.18580 -2.78298 -0.58137 -0.07335 -2.36564 0.16296 2.60973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.001390 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.866533e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 18 18 19 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 11 14 16 13 15 23 18 17 19 24 26 21 22 28 24 25 27 28 1.3913 1.3674 1.4603 1.5007 1.7894 1.0158 1.042 1.5539 1.4788 0.9707 0.9716 0.9856 0.9762 1.7854 0.9878 0.9624 1.7162 1.909 0.9677 0.9808 1.7865 1.794 0.9626 0.9764 1.8616 0.9808 0.9615 0.9611 0.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 8 8 11 9 9 9 14 14 19 18 21 21 22 13 13 24 18 19 19 27 20 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 14 16 16 16 18 18 18 18 18 18 19 20 20 20 23 23 23 24 26 26 26 28 3 4 5 4 5 5 22 6 7 7 11 14 14 16 13 15 15 18 11 17 17 14 19 24 19 24 24 26 22 28 28 24 25 25 23 27 28 28 26 114.8081 107.2093 108.4438 109.52 108.9107 107.7208 119.626 113.8926 114.9794 110.4125 105.2688 103.5054 105.8265 161.0574 112.7771 114.7231 107.4687 152.4773 109.2683 103.3598 101.1493 94.4509 104.3146 104.1028 109.9616 104.9021 132.4654 158.5178 106.3896 126.0382 107.169 108.8421 120.3166 106.8869 161.008 128.5541 106.1776 107.0756 160.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 5 5 12 4 5 5 12 6 7 13 22 6 7 13 12 10 23 20 12 10 23 9 9 4 11 9 9 4 -1 -1 -1 -1 -2 -2 -2 175.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6195 171.3199 164.8557 178.8408 177.8598 175.0915 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 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 17 6 6 15 15 10 10 10 9 14 24 9 14 19 18 18 21 22 13 25 19 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 12 12 12 12 14 14 14 18 18 18 18 18 18 19 19 20 20 23 23 26 4 4 4 5 5 5 5 5 5 20 20 10 10 10 10 12 12 12 12 11 11 14 14 16 16 16 23 23 23 23 18 18 18 19 19 19 24 24 24 26 26 28 28 24 24 28 22 22 22 6 7 6 7 6 7 21 28 11 14 11 14 13 15 13 15 16 16 18 18 8 17 8 24 25 24 25 9 19 24 26 26 26 23 23 23 27 28 26 26 18 18 20 -2.0519 123.1061 -118.5823 168.0609 -63.095 42.4845 171.3286 -76.2182 52.626 -76.0889 144.8827 37.7314 -72.0808 165.7413 55.9291 93.2675 -29.205 -35.7732 -158.2457 -19.0253 90.183 15.0006 -95.4618 -74.4746 34.0904 -108.565 -13.3996 108.0914 112.0697 -126.4393 17.7484 124.7331 -88.1314 38.2699 -61.977 163.3292 -32.379 66.2282 -157.5147 -139.0927 -10.6181 -159.4402 -33.2825 -4.2442 -135.6194 9.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295489468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4245,-1.7196,.294;-.6543,-2.3173,.9078;1.3683,-2.5988,-.1496;-.0582,-.9563,-.8338;1.0546,-.766,1.2688;1.9804,-.4172,.9988;.4605,.0357,1.5816;-2.9611,-.094,.7816;.1778,1.0356,-1.0091;-.3786,1.1948,1.8492;-1.3039,.8599,1.9026;3.2782,.1757,.5226;3.159,1.0306,.038;-.3276,1.72,1.032;3.725,-.4278,-.0755;-2.7717,-.0643,1.7306;-2.4795,-.9555,1.9431;.098,1.9828,-.8423;-.6851,2.2604,-1.3681;-2.7334,-.3481,-1.1818;-3.2615,-1.0668,-1.5358;-1.8256,-.6887,-1.115;2.7806,2.4746,-.7359;1.8134,2.467,-.8775;2.9566,3.2286,-.1702;-2.2222,2.26,-2.1881;-2.2025,2.2565,-3.1464;-2.5998,1.4058,-1.922; 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0.5829493 0.4939218 0.3565401 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -7.90680127e-01 1.45510665e+00 -1.01109284e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002887657 -0.000133188 0.002084886 -0.008578962 -0.000297439 0.003613786 0.007078860 -0.003335583 -0.000840176 -0.004860087 0.008708643 -0.004488893 0.001779883 0.002190043 0.001609151 -0.003830435 -0.001969385 0.000518799 0.001786927 -0.003461731 -0.001716804 -0.001328946 -0.000585657 -0.003957121 -0.000205073 -0.006007523 -0.001107714 0.000340707 0.001130217 0.001938190 -0.001157329 0.000995488 0.000202142 0.000847552 0.000535775 0.001017287 0.000973030 0.000331396 -0.000796716 -0.000328998 0.001901280 -0.001840023 0.002448712 -0.001872953 -0.001693653 0.000207824 0.002945911 0.002052985 0.000982070 -0.004643794 0.000480590 0.001622219 0.001903887 0.002831142 -0.000250780 0.000646444 -0.000343389 -0.001058050 0.004871011 0.002188624 -0.002008325 -0.002401966 -0.001389347 0.004703268 -0.002911947 0.000172921 0.001632483 -0.002210774 -0.000130668 -0.003291481 0.001055566 -0.000621886 0.001183767 0.003621050 0.001095590 0.001316342 0.002414356 0.002344359 -0.000886521 0.000544786 -0.003814639 -0.002006316 -0.003963913 0.000590575 0.008708643 0.002719693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.510651349258 -936.510652697972 -0.000001348714 -936.510652696319 0.000000001653 -936.510652717952 -0.000000021634 -936.510652718536 -0.000000000584 -936.510652718573 -0.000000000037 -936.510652718584 -0.000000000011 -936.510652719 7 9.336476484244e+02 -4.109349126262e+03 1.294906740297e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT30148.700S Fri May 5 10:56:00 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.910527 -0.344526 -0.336108 -0.429895 -0.914637 0.560015 0.520585 0.345021 0.292163 -0.710320 0.410902 -0.685792 0.427520 0.336501 0.274630 -0.589667 0.269591 -0.756261 0.468081 -0.653675 0.302846 0.297480 -0.645242 0.381220 0.269011 -0.630855 0.273078 0.357807 -0.00000 -24.66954 -24.65461 -24.64600 -19.17399 -19.17183 -19.15146 -19.15017 -19.14822 -19.14587 -19.13831 -19.13348 -6.87716 -1.21528 -1.17293 -1.16872 -1.07625 -1.06174 -1.04745 -1.04276 -1.03676 -1.02902 -1.02571 -1.01735 -0.60479 -0.59692 -0.58528 -0.57232 -0.56734 -0.56330 -0.55602 -0.55316 -0.54081 -0.53590 -0.51792 -0.50455 -0.45789 -0.45635 -0.44774 -0.43657 -0.43186 -0.42377 -0.41679 -0.41098 -0.40578 -0.40448 -0.39417 -0.38798 -0.38188 -0.37870 -0.36355 -0.35090 -0.34698 -0.34546 -0.34167 -0.33825 -0.32418 -0.02439 -0.00260 0.01852 0.02890 0.03412 0.05211 0.05719 0.07607 0.08152 0.09097 0.09361 0.11213 0.11645 0.12231 0.12564 0.13299 0.13348 0.14817 0.15152 0.15640 0.16265 0.16585 0.16974 0.17298 0.18230 0.18760 0.19267 0.20153 0.20992 0.21230 0.21719 0.22150 0.22549 0.23426 0.23819 0.24280 0.24671 0.24945 0.25511 0.25608 0.26552 0.26842 0.27459 0.28008 0.28449 0.29255 0.29788 0.30474 0.30702 0.31630 0.32490 0.32896 0.33816 0.34428 0.35243 0.37051 0.37830 0.39657 0.39943 0.40451 0.43526 0.44404 0.45625 0.46427 0.46979 0.48011 0.48543 0.49875 0.50424 0.51815 0.52330 0.53197 0.54242 0.54938 0.55118 0.56617 0.57181 0.58416 0.58720 0.59700 0.61632 0.62480 0.63194 0.64289 0.65861 0.67173 0.68111 0.77349 0.90796 0.92459 0.93468 0.93914 0.94575 0.95809 0.96969 0.97422 0.98131 0.99454 1.01135 1.01295 1.02295 1.02805 1.03314 1.04098 1.05324 1.05709 1.06778 1.07729 1.08775 1.10277 1.13280 1.15117 1.16847 1.17241 1.22542 1.23885 1.25043 1.26070 1.26708 1.28045 1.29182 1.30022 1.30719 1.30947 1.31908 1.32652 1.33032 1.33938 1.35301 1.36722 1.36893 1.37668 1.38845 1.39523 1.41675 1.43026 1.43609 1.43788 1.45223 1.46069 1.46734 1.47850 1.50436 1.50831 1.51882 1.54934 1.55405 1.56312 1.57436 1.59769 1.60690 1.61861 1.63641 1.65017 1.66115 1.67911 1.68810 1.71172 1.72835 1.75309 1.76988 1.77810 1.81138 1.82143 1.86371 1.97300 1.99133 1.99708 2.00484 2.01160 2.04152 2.07312 2.08764 2.09396 2.17166 2.18621 2.19774 2.23099 2.25983 2.26469 2.28015 2.29532 2.30694 2.33117 2.35706 2.39386 2.41209 2.43105 2.46617 2.49042 2.49643 2.52517 2.59228 2.62107 2.64319 2.66961 2.69407 2.70708 2.71631 2.74524 2.76642 2.81234 2.85027 2.90140 3.06122 3.06652 3.08596 3.09642 3.10171 3.11055 3.11902 3.13452 3.13808 3.15076 3.15920 3.16892 3.18093 3.20645 3.23433 3.27190 3.27627 3.28149 3.29294 3.30228 3.30973 3.33213 3.35022 3.44576 3.60970 3.66944 3.67384 3.68797 3.70051 3.71539 3.73148 3.77678 3.79109 3.80125 3.80697 3.81658 3.82637 3.83320 3.85494 3.86974 3.87536 3.88459 3.89037 3.90132 3.91254 3.91619 3.93917 3.95509 3.97923 4.06972 4.24053 4.24870 4.38159 4.62756 4.65844 4.94547 4.96438 4.97748 4.99974 5.01423 5.02567 5.08020 5.08736 5.33031 5.34997 5.35858 5.36550 5.39088 5.41353 5.46239 5.53825 5.61118 5.61765 5.63051 5.64238 5.64434 5.65919 5.67193 5.78522 6.32238 6.32893 6.37216 6.41809 6.43572 6.44719 6.54117 6.62056 6.66574 14.55487 49.84651 49.85699 49.87123 49.88014 49.90976 49.91790 49.92458 49.95980 66.83108 66.84039 66.84588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.902604 -0.351182 -0.322557 -0.427120 -0.900569 0.560135 0.524731 0.332259 0.285864 -0.695058 0.393944 -0.682628 0.421587 0.336545 0.276017 -0.583409 0.272575 -0.721278 0.431600 -0.652656 0.304437 0.299006 -0.664539 0.382856 0.278542 -0.647489 0.286438 0.359345 -0.00000 -6.21627435e-01 1.60452031e+00 -1.19345579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5800 4.0783 -3.0335 5.3227 -60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543 10.5225 -2.8762 -7.6463 2.3823 12.3652 -1.9543 -14.0294 54.5640 -32.8751 -7.4494 15.2331 -53.5194 -8.1686 8.6852 3.1985 19.5020 -1595.6256 -1274.1761 -626.9166 8.5791 108.5558 11.9438 -35.0020 52.1536 -6.8355 -434.3891 -360.1199 -301.6526 36.4915 109.2756 -16.2079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5106527 1.738E-9 2.178E-5 5.1525181,-3.3562003,-1.7963178,6.0740726,8.9438399,-1.1849525 C01 [X(B1F3H16O8)] -0.4278316 0.9441911 -1.8195346 -0.000024393 -0.000070599 -0.000001941 0.000018737 0.000016868 -0.000008862 -0.000010465 0.000020109 0.000010121 0.000010446 0.000012278 -0.000008379 -0.000018174 -0.000032080 0.000009658 0.000039120 0.000034025 -0.000009617 0.000005312 0.000048269 0.000004526 -0.000005404 0.000005374 -0.000016115 -0.000005030 -0.000006882 0.000006689 0.000038824 -0.000046046 0.000014218 -0.000002396 0.000035598 -0.000002689 -0.000028568 -0.000009030 0.000029756 -0.000003273 0.000016160 -0.000021525 -0.000035104 -0.000006149 -0.000021762 0.000004150 -0.000004265 -0.000010011 0.000009339 -0.000021263 -0.000003277 -0.000001101 0.000003602 0.000003284 0.000039876 0.000008409 0.000024614 -0.000031977 -0.000012444 -0.000002549 0.000009678 0.000009723 0.000019756 -0.000001539 -0.000009121 -0.000001391 -0.000016341 0.000010738 0.000002302 0.000018491 0.000005375 0.000026258 -0.000019872 -0.000012982 -0.000050613 0.000001825 0.000004808 0.000009651 0.000047876 0.000026514 0.000034495 -0.000009533 -0.000004003 -0.000007113 -0.000030506 -0.000022984 -0.000029486 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3724,-1.6488,.3415;-.7595,-2.189,.9438;1.2868,-2.569,-.0907;-.0822,-.8444,-.7893;1.0366,-.7259,1.3208;1.9691,-.4337,1.0434;.4666,.0989,1.6044;-2.99,-.1313,.7056;.1791,.9917,-.9908;-.3942,1.2777,1.8416;-1.3145,.9261,1.8668;3.3373,.1068,.5429;3.2576,.9711,.0712;-.3246,1.782,1.0086;3.8207,-.4934,-.0335;-2.7158,-.156,1.6365;-2.2979,-1.0245,1.7234;.1415,1.9499,-.835;-.6368,2.2492,-1.3512;-2.7403,-.4326,-1.2645;-3.2561,-1.147,-1.6519;-1.8277,-.7683,-1.1759;2.8268,2.4397,-.7054;1.8543,2.4579,-.8314;3.0742,3.2842,-.3181;-2.2841,2.2117,-2.0608;-2.5628,2.4749,-2.9421;-2.6246,1.3096,-1.9102; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF110 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3724,-1.6488,.3415;-.7595,-2.189,.9438;1.2868,-2.569,-.0907;-.0822,-.8444,-.7893;1.0366,-.7259,1.3208;1.9691,-.4337,1.0434;.4666,.0989,1.6044;-2.9901,-.1313,.7056;.1791,.9917,-.9908;-.3942,1.2777,1.8416;-1.3145,.9261,1.8668;3.3373,.1068,.5429;3.2576,.9711,.0712;-.3246,1.782,1.0086;3.8207,-.4934,-.0335;-2.7158,-.156,1.6365;-2.2979,-1.0245,1.7234;.1415,1.9499,-.835;-.6368,2.2492,-1.3512;-2.7403,-.4326,-1.2645;-3.2561,-1.147,-1.6519;-1.8277,-.7683,-1.1759;2.8268,2.4397,-.7054;1.8543,2.4579,-.8314;3.0742,3.2842,-.3181;-2.2841,2.2117,-2.0608;-2.5628,2.4749,-2.9421;-2.6246,1.3096,-1.9102; Optimization 8h2O-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF110/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 18 18 19 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 11 14 16 13 15 23 18 17 19 24 26 21 22 28 24 25 27 28 1.3913 1.3674 1.4603 1.5007 1.7894 1.0158 1.042 1.5539 1.4788 0.9707 0.9716 0.9856 0.9762 1.7854 0.9878 0.9624 1.7162 1.909 0.9677 0.9808 1.7865 1.794 0.9626 0.9764 1.8616 0.9808 0.9615 0.9611 0.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 8 8 11 9 9 9 14 14 19 18 21 21 22 13 13 24 18 19 19 27 20 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 14 16 16 16 18 18 18 18 18 18 19 20 20 20 23 23 23 24 26 26 26 28 3 4 5 4 5 5 22 6 7 7 11 14 14 16 13 15 15 18 11 17 17 14 19 24 19 24 24 26 22 28 28 24 25 25 23 27 28 28 26 114.8081 107.2093 108.4438 109.52 108.9107 107.7208 119.626 113.8926 114.9794 110.4125 105.2688 103.5054 105.8265 161.0574 112.7771 114.7231 107.4687 152.4773 109.2683 103.3598 101.1493 94.4509 104.3146 104.1028 109.9616 104.9021 132.4654 158.5178 106.3896 126.0382 107.169 108.8421 120.3166 106.8869 161.008 128.5541 106.1776 107.0756 160.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 5 5 12 4 5 5 12 4 6 7 13 22 6 7 13 22 12 10 23 20 12 10 23 20 9 9 4 11 9 9 4 11 -1 -1 -1 -1 -2 -2 -2 -2 175.1924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6195 171.3199 164.8557 178.8408 177.8598 175.0915 168.4186 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 17 6 6 15 15 10 10 10 9 14 24 9 14 19 18 18 21 22 13 25 19 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 12 12 12 12 14 14 14 18 18 18 18 18 18 19 19 20 20 23 23 26 26 4 4 4 5 5 5 5 5 5 20 20 10 10 10 10 12 12 12 12 11 11 14 14 16 16 16 23 23 23 23 18 18 18 19 19 19 24 24 24 26 26 28 28 24 24 28 28 22 22 22 6 7 6 7 6 7 21 28 11 14 11 14 13 15 13 15 16 16 18 18 8 17 8 24 25 24 25 9 19 24 26 26 26 23 23 23 27 28 26 26 18 18 20 20 -2.0519 123.1061 -118.5823 168.0609 -63.095 42.4845 171.3286 -76.2182 52.626 -76.0889 144.8827 37.7314 -72.0808 165.7413 55.9291 93.2675 -29.205 -35.7732 -158.2457 -19.0253 90.183 15.0006 -95.4618 -74.4746 34.0904 -108.565 -13.3996 108.0914 112.0697 -126.4393 17.7484 124.7331 -88.1314 38.2699 -61.977 163.3292 -32.379 66.2282 -157.5147 -139.0927 -10.6181 -159.4402 -33.2825 -4.2442 -135.6194 9.3137 149.4873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00039 0.00054 0.00059 0.00115 0.00140 0.00227 0.00274 0.00364 0.00392 0.00457 0.00555 0.00635 0.00712 0.00763 0.00833 0.01041 0.01088 0.01098 0.01206 0.01284 0.01293 0.01375 0.01491 0.01574 0.01715 0.01752 0.01855 0.01934 0.02120 0.02236 0.02269 0.02328 0.02598 0.02791 0.02837 0.03065 0.03296 0.03605 0.04158 0.04660 0.04839 0.05989 0.06884 0.07019 0.07137 0.07680 0.07994 0.08443 0.08495 0.09136 0.10166 0.10910 0.12503 0.13361 0.16285 0.20528 0.24961 0.26570 0.29938 0.31800 0.37212 0.41299 0.43383 0.45111 0.45974 0.46657 0.47811 0.48463 0.49022 0.49518 0.50010 0.51609 0.53879 0.53917 0.54201 0.54375 0.58447 Angle between quadratic step and forces= 79.62 degrees. 1 2 3 0.00209087 0.00000677 0.00000000 0.00000682 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.62923 2.58406 2.75953 2.83583 3.38155 1.91957 1.96904 2.93644 2.79446 1.83439 1.83600 1.86242 1.84474 3.37397 1.86673 1.81864 3.24316 3.60756 1.82878 1.85341 3.37604 3.39011 1.81911 1.84506 3.51791 1.85350 1.81694 1.81616 1.84412 2.00378 1.87116 1.89270 1.91148 1.90085 1.88008 2.08787 1.98780 2.00677 1.92706 1.83729 1.80651 1.84702 2.81098 1.96833 2.00230 1.87568 2.66123 1.90709 1.80397 1.76539 1.64848 1.82063 1.81694 1.91919 1.83089 2.31196 2.76666 1.85685 2.19978 1.87045 1.89965 2.09992 1.86553 2.81012 2.24369 1.85315 1.86882 2.79433 3.05768 3.03023 2.99010 2.87727 3.12136 3.10424 3.05592 2.93946 -0.03581 2.14861 -2.06965 2.93322 -1.10122 0.74149 2.99025 -1.33026 0.91850 -1.32800 2.52868 0.65854 -1.25805 2.89273 0.97615 1.62782 -0.50972 -0.62436 -2.76191 -0.33205 1.57399 0.26181 -1.66612 -1.29983 0.59499 -1.89482 -0.23387 1.88655 1.95599 -2.20678 0.30977 2.17700 -1.53818 0.66794 -1.08170 2.85063 -0.56512 1.15590 -2.74915 -2.42763 -0.18532 -2.78276 -0.58089 -0.07408 -2.36701 0.16256 2.60905 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00012 0.00019 0.00009 0.00034 0.00014 0.00017 -0.00064 -0.00060 0.00003 0.00002 -0.00005 0.00008 0.00087 0.00014 0.00001 -0.00073 -0.00117 -0.00002 0.00012 -0.00037 -0.00207 0.00002 -0.00001 0.00026 0.00007 0.00003 0.00002 0.00005 0.00010 -0.00001 -0.00001 -0.00001 0.00005 -0.00013 -0.00009 0.00023 -0.00000 -0.00062 0.00053 -0.00029 -0.00020 -0.00108 0.00089 0.00079 0.00009 0.00047 -0.00014 0.00006 -0.00004 -0.00008 0.00001 0.00116 -0.00178 0.00042 0.00035 0.00175 -0.00015 0.00037 -0.00023 -0.00139 -0.00157 -0.00020 -0.00022 0.00054 0.00113 0.00008 -0.00243 0.00017 -0.00007 0.00053 0.00104 -0.00083 0.00020 -0.00031 0.00089 0.00107 0.00118 0.00116 0.00116 0.00049 0.00102 0.00035 0.00108 0.00040 -0.00035 -0.00048 0.00063 0.00078 0.00039 0.00053 0.00095 -0.00067 0.00122 -0.00040 -0.00182 -0.00201 -0.00346 -0.00386 0.00134 0.00135 -0.00000 -0.00410 -0.00697 -0.00212 -0.00499 0.00270 0.00234 0.00145 0.00207 0.00274 0.00434 -0.00914 -0.00875 -0.01100 -0.00565 -0.00359 -0.00246 -0.00260 0.01157 0.01469 0.00410 0.00581 -0.00010 -0.00012 0.00019 0.00009 0.00034 0.00015 0.00017 -0.00064 -0.00060 0.00003 0.00002 -0.00005 0.00008 0.00087 0.00014 0.00001 -0.00073 -0.00117 -0.00002 0.00012 -0.00037 -0.00207 0.00002 -0.00001 0.00026 0.00007 0.00003 0.00002 0.00005 0.00010 -0.00001 -0.00001 -0.00001 0.00005 -0.00013 -0.00009 0.00023 -0.00000 -0.00062 0.00053 -0.00029 -0.00020 -0.00108 0.00089 0.00079 0.00009 0.00047 -0.00014 0.00006 -0.00004 -0.00008 0.00001 0.00115 -0.00178 0.00042 0.00035 0.00175 -0.00015 0.00037 -0.00023 -0.00139 -0.00157 -0.00020 -0.00023 0.00054 0.00112 0.00007 -0.00243 0.00017 -0.00007 0.00053 0.00105 -0.00083 0.00020 -0.00032 0.00089 0.00107 0.00118 0.00116 0.00116 0.00049 0.00102 0.00035 0.00108 0.00040 -0.00035 -0.00048 0.00063 0.00078 0.00039 0.00053 0.00095 -0.00067 0.00122 -0.00040 -0.00182 -0.00201 -0.00346 -0.00386 0.00134 0.00135 -0.00000 -0.00410 -0.00697 -0.00212 -0.00499 0.00270 0.00234 0.00145 0.00207 0.00274 0.00434 -0.00915 -0.00875 -0.01100 -0.00565 -0.00359 -0.00246 -0.00260 0.01157 0.01469 0.00410 0.00580 2.62913 2.58394 2.75972 2.83593 3.38189 1.91972 1.96921 2.93580 2.79386 1.83443 1.83602 1.86237 1.84482 3.37485 1.86687 1.81865 3.24243 3.60639 1.82876 1.85353 3.37566 3.38804 1.81913 1.84505 3.51817 1.85357 1.81698 1.81618 1.84416 2.00388 1.87115 1.89269 1.91147 1.90090 1.87995 2.08778 1.98803 2.00677 1.92645 1.83782 1.80622 1.84682 2.80990 1.96922 2.00308 1.87577 2.66170 1.90695 1.80403 1.76535 1.64840 1.82065 1.81809 1.91741 1.83131 2.31231 2.76841 1.85670 2.20015 1.87023 1.89826 2.09835 1.86533 2.80989 2.24423 1.85427 1.86890 2.79190 3.05785 3.03017 2.99063 2.87832 3.12053 3.10444 3.05561 2.94035 -0.03474 2.14978 -2.06849 2.93438 -1.10073 0.74251 2.99059 -1.32918 0.91890 -1.32835 2.52820 0.65917 -1.25727 2.89312 0.97668 1.62877 -0.51039 -0.62314 -2.76230 -0.33388 1.57198 0.25835 -1.66998 -1.29848 0.59634 -1.89482 -0.23797 1.87958 1.95386 -2.21177 0.31247 2.17934 -1.53673 0.67001 -1.07897 2.85497 -0.57427 1.14715 -2.76015 -2.43328 -0.18891 -2.78522 -0.58349 -0.06250 -2.35232 0.16665 2.61485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.012298 0.002091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.076092e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.3139433291 28 28 28 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) -0.0298585069 0.000000 1.391329 0.000000 1.367426 2.324260 0.000000 1.460278 2.295743 2.310127 0.000000 1.500658 2.347103 2.334938 2.391319 0.000000 2.125703 3.245972 2.512211 2.781235 1.015794 0.000000 2.158313 2.678505 3.265580 2.630762 1.041973 1.689928 0.000000 3.706922 3.044026 4.986821 3.346487 4.116579 4.979830 3.579023 0.000000 2.963848 3.839323 3.836114 1.865465 3.004843 3.061661 2.759506 3.765978 0.000000 3.376700 3.599640 4.621324 3.394408 2.516527 3.025068 1.478763 3.164515 2.903930 0.000000 3.435476 3.296053 4.776512 3.421769 2.924960 3.648210 1.981327 2.296498 3.225143 0.985550 0.000000 3.451575 4.713312 3.430151 3.791071 2.567409 1.553898 3.060635 6.333884 3.620636 4.120813 4.905438 0.000000 3.906595 5.185076 4.054968 3.897524 3.061724 2.139847 3.301659 6.375798 3.256575 4.069827 4.912296 0.987832 0.000000 3.563910 3.995300 4.768340 3.192091 2.870609 3.189352 1.952932 3.295008 2.208222 0.976194 1.564940 4.053727 3.790601 0.000000 3.656007 4.980818 3.275967 3.990825 3.104706 2.142818 3.779323 6.860270 4.047532 4.941408 5.656559 0.962383 1.572498 4.842217 0.000000 3.666380 2.905147 4.982670 3.646144 3.808601 4.730481 3.192815 0.970720 4.074392 2.736374 1.785429 6.156709 6.277129 3.141360 6.754895 0.000000 3.070790 2.080954 4.304270 3.354954 3.371974 4.361029 2.986423 1.520843 4.191399 2.989688 2.189180 5.867582 6.129903 3.504487 6.387934 0.967748 0.000000 3.793168 4.594188 4.720872 2.803612 3.550905 3.542626 3.079388 4.063440 0.971567 2.811183 3.235454 3.938069 3.389581 1.909038 4.488674 4.325226 4.619907 0.000000 4.367843 4.997962 5.338977 3.192730 4.334948 4.441096 3.818019 3.928715 1.541778 3.346146 3.544839 4.896027 4.338621 2.425854 5.396988 4.362756 4.788515 0.980784 0.000000 3.707663 3.447421 4.707396 2.731430 4.586363 5.244466 4.335573 2.008607 3.259796 4.251675 3.699197 6.363483 6.303078 3.988353 6.675680 2.914218 3.077966 3.763702 3.409359 0.000000 4.170266 3.749145 5.009741 3.302935 5.238504 5.922519 5.100465 2.580803 4.100248 5.125857 4.522105 7.061290 7.062865 4.924598 7.288828 3.476711 3.510881 4.669308 4.299453 0.962631 0.000000 2.813889 2.766272 3.757737 1.789437 3.799950 4.410541 3.707552 2.301460 2.675668 3.917387 3.520288 5.513349 5.517356 3.679062 5.769295 3.012107 2.948330 3.373842 3.248710 0.976363 1.552530 0.000000 4.882187 6.083274 5.276027 4.387969 4.163093 3.471366 4.047825 6.514339 3.031231 4.267542 5.104706 2.694614 1.716208 3.647186 3.168894 6.553086 6.645476 2.732667 3.528511 6.289255 7.124766 5.672483 0.000000 4.520725 5.619370 5.112831 3.828440 3.929079 3.448162 3.663857 5.703859 2.231919 3.686905 4.434911 3.100914 2.234879 2.930912 3.635041 5.814568 5.991262 1.786521 2.553343 5.445410 6.307549 4.907583 0.980832 0.000000 5.662990 6.800430 6.124287 5.218237 4.787385 4.110726 4.543310 7.034806 3.753611 4.551897 5.440172 3.302483 2.352806 3.945717 3.861150 7.012841 7.182771 3.263131 3.988788 6.965485 7.841407 6.417729 0.961486 1.560247 0.000000 5.266028 5.542369 6.283939 3.975489 5.576044 5.892711 5.046216 3.693385 2.949712 4.435412 4.244937 6.542889 6.065884 3.666856 6.978197 4.411637 4.979356 2.730345 1.793967 2.798988 3.520376 3.141918 5.292496 4.324147 5.735722 0.000000 6.033433 6.332791 6.956409 4.669662 6.432265 6.699459 5.957678 4.503442 3.677746 5.387026 5.204166 7.250096 6.724479 4.593269 7.617033 5.282900 5.838153 3.468278 2.508209 3.361491 3.906934 3.765444 5.835409 4.895500 6.270233 0.961070 0.000000 4.775323 4.885040 5.801151 3.515635 5.290273 5.732759 4.834611 3.008654 2.967663 4.364747 4.016092 6.558020 6.216134 3.745963 6.950796 3.838615 4.331049 3.035981 2.268515 1.861600 2.549668 2.343484 5.696139 4.747885 6.237736 0.975865 1.557803 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3707,-1.6842,-.4754;-.6946,-2.4428,-.0006;1.1815,-2.3291,-1.3679;-.1934,-.4919,-1.102;1.1952,-1.2379,.6963;2.0949,-.8424,.4395;.7022,-.613,1.3687;-2.8488,-.5061,.9346;.1162,1.2674,-.5641;-.0701,.3488,2.1844;-.9932,.0036,2.1879;3.4076,-.1218,.0244;3.3034,.8588,-.0345;-.0887,1.1532,1.6316;3.786,-.4226,-.8078;-2.4567,-.9088,1.7261;-2.0678,-1.7289,1.3904;.1395,2.075,-.0245;-.6863,2.5484,-.2608;-2.8711,.0372,-.999;-3.4626,-.4615,-1.5718;-1.9697,-.2906,-1.1814;2.8369,2.51,-.0719;1.8579,2.5632,-.0456;3.1679,3.1229,.5908;-2.4122,2.7812,-.6915;-2.7922,3.3805,-1.3396;-2.7677,1.8922,-.8803; 0.5829493 0.4939218 0.3565401 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510652718575 -936.510652719 1 9.336476425786e+02 -4.109349126877e+03 1.294906746757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.66% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 9.65D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.91D+00 1.85D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.11D-02 1.76D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.08D-04 1.10D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.56D-07 4.06D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.53D-10 1.24D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.60D-13 3.10D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.031 0.451 85.657 -0.586 0.664 75.210 101.896 -0.242 100.908 -0.755 1.875 93.265 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13553.900S Fri May 5 11:24:15 2023 -24.66954 -24.65461 -24.64600 -19.17399 -19.17183 -19.15146 -19.15017 -19.14822 -19.14587 -19.13831 -19.13348 -6.87716 -1.21528 -1.17293 -1.16872 -1.07625 -1.06174 -1.04745 -1.04276 -1.03676 -1.02902 -1.02571 -1.01735 -0.60479 -0.59692 -0.58528 -0.57232 -0.56734 -0.56330 -0.55602 -0.55316 -0.54081 -0.53590 -0.51792 -0.50455 -0.45789 -0.45635 -0.44774 -0.43657 -0.43186 -0.42377 -0.41679 -0.41098 -0.40578 -0.40448 -0.39417 -0.38798 -0.38188 -0.37870 -0.36355 -0.35090 -0.34698 -0.34546 -0.34167 -0.33825 -0.32418 -0.02439 -0.00260 0.01852 0.02890 0.03412 0.05211 0.05719 0.07608 0.08152 0.09097 0.09361 0.11213 0.11645 0.12231 0.12564 0.13299 0.13348 0.14817 0.15152 0.15640 0.16265 0.16585 0.16974 0.17298 0.18230 0.18760 0.19267 0.20153 0.20992 0.21230 0.21719 0.22150 0.22549 0.23426 0.23819 0.24280 0.24671 0.24945 0.25511 0.25608 0.26552 0.26842 0.27459 0.28008 0.28449 0.29255 0.29788 0.30474 0.30702 0.31630 0.32490 0.32896 0.33816 0.34428 0.35243 0.37051 0.37830 0.39657 0.39943 0.40451 0.43526 0.44404 0.45625 0.46427 0.46979 0.48011 0.48543 0.49875 0.50424 0.51815 0.52330 0.53197 0.54242 0.54938 0.55118 0.56617 0.57181 0.58416 0.58720 0.59700 0.61632 0.62480 0.63194 0.64289 0.65861 0.67173 0.68111 0.77349 0.90796 0.92459 0.93468 0.93914 0.94575 0.95809 0.96969 0.97422 0.98131 0.99454 1.01135 1.01295 1.02295 1.02805 1.03314 1.04098 1.05324 1.05709 1.06778 1.07729 1.08775 1.10277 1.13280 1.15117 1.16847 1.17241 1.22542 1.23885 1.25043 1.26070 1.26708 1.28045 1.29182 1.30022 1.30719 1.30947 1.31908 1.32652 1.33032 1.33938 1.35301 1.36722 1.36893 1.37668 1.38845 1.39523 1.41675 1.43026 1.43609 1.43788 1.45224 1.46069 1.46734 1.47850 1.50436 1.50831 1.51882 1.54934 1.55405 1.56312 1.57436 1.59769 1.60690 1.61861 1.63641 1.65017 1.66115 1.67911 1.68810 1.71172 1.72835 1.75309 1.76988 1.77810 1.81138 1.82143 1.86371 1.97300 1.99133 1.99708 2.00484 2.01160 2.04152 2.07312 2.08764 2.09396 2.17166 2.18621 2.19774 2.23099 2.25983 2.26469 2.28015 2.29532 2.30694 2.33117 2.35706 2.39386 2.41209 2.43105 2.46617 2.49042 2.49643 2.52517 2.59228 2.62107 2.64319 2.66961 2.69407 2.70708 2.71631 2.74524 2.76642 2.81234 2.85027 2.90140 3.06122 3.06652 3.08596 3.09642 3.10171 3.11055 3.11902 3.13452 3.13808 3.15076 3.15920 3.16892 3.18093 3.20645 3.23433 3.27190 3.27627 3.28149 3.29294 3.30228 3.30973 3.33213 3.35022 3.44576 3.60970 3.66944 3.67384 3.68797 3.70051 3.71539 3.73148 3.77678 3.79109 3.80125 3.80697 3.81658 3.82637 3.83320 3.85494 3.86974 3.87536 3.88459 3.89037 3.90132 3.91254 3.91619 3.93917 3.95509 3.97923 4.06972 4.24053 4.24870 4.38159 4.62756 4.65844 4.94547 4.96438 4.97748 4.99974 5.01423 5.02567 5.08020 5.08736 5.33031 5.34997 5.35858 5.36550 5.39088 5.41353 5.46239 5.53825 5.61118 5.61765 5.63051 5.64238 5.64434 5.65919 5.67193 5.78522 6.32238 6.32893 6.37216 6.41809 6.43572 6.44719 6.54117 6.62056 6.66574 14.55487 49.84651 49.85699 49.87123 49.88014 49.90976 49.91790 49.92458 49.95980 66.83108 66.84039 66.84588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.902604 -0.351182 -0.322557 -0.427120 -0.900569 0.560135 0.524731 0.332259 0.285864 -0.695058 0.393944 -0.682628 0.421587 0.336545 0.276017 -0.583409 0.272575 -0.721278 0.431600 -0.652656 0.304437 0.299006 -0.664539 0.382856 0.278542 -0.647489 0.286438 0.359345 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.902604 -0.351182 -0.322557 -0.427120 0.184297 0.035431 0.014976 0.021425 -0.003814 -0.049214 -0.003141 -0.001706 -0.00000 -6.21627380e-01 1.60452017e+00 -1.19345565e+00 9.10310708e+01 4.51091365e-01 8.56568948e+01 -5.85758182e-01 6.63509125e-01 7.52102945e+01 0.0004 0.0007 0.0009 2.6343 4.6555 6.5800 34.1474 42.7029 48.9280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1369 42.7003 48.9213 62.5588 63.1195 68.7121 75.5366 96.5347 101.8915 118.7537 152.6698 170.7402 177.4725 183.1980 196.9922 209.9825 216.0386 227.8332 237.9467 244.2984 281.4189 287.8146 312.3762 317.4713 328.0077 347.1641 358.4434 376.3259 399.8168 430.3930 467.2825 492.9250 493.3083 509.8756 527.5162 538.4036 555.7068 578.9774 632.9293 644.9737 717.8872 728.1022 733.5161 780.2376 782.1756 846.7456 878.2282 895.7598 920.7675 1027.6876 1074.8648 1132.7210 1234.1420 1362.4985 1633.8087 1642.1104 1648.7704 1666.8849 1688.8433 1709.2244 1714.7188 1786.9768 2421.6052 2876.7769 3370.4850 3429.0566 3489.0591 3531.8034 3588.8570 3616.5292 3627.3472 3711.5560 3715.4061 3799.0835 3873.8576 3875.8967 3885.8696 3894.1194 5.2179 4.9654 7.0681 7.8396 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5106527 9.195E-10 2.178E-5 0.2162554 0.2391079 -936.2715448 -936.2706006 -936.3458259 5.1525173,-3.3562005,-1.7963168,6.0740731,8.9438403,-1.1849533 C01 [X(B1F3H16O8)] -0.4278316 0.944191 -1.8195344 1.9397469 -0.0315659 0.0165212 -0.0407883 1.9987984 -0.0254323 0.1081607 0.0439796 1.727231 -0.9249058 -0.1628894 0.2102056 -0.1462212 -0.6216773 0.1032964 0.1991607 0.0878753 -0.5563481 -0.7374687 0.296239 0.0967399 0.2780305 -0.8222147 -0.1092439 0.1197713 -0.175323 -0.4891477 -0.7603578 0.1144388 -0.2286258 0.1238546 -0.8187888 0.2578884 -0.2654752 0.272663 -0.8253912 -1.2931677 -0.0281888 0.0597069 0.0203344 -1.0755655 -0.2340065 0.0495331 -0.2587364 -0.7391029 1.2149646 0.3058432 -0.2086032 0.2942681 0.3395782 -0.1095257 -0.2787207 -0.1390625 0.3499113 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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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 8h2O-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.3139433291 28 28 28 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) -0.0298585069 0.000000 1.391329 0.000000 1.367426 2.324260 0.000000 1.460278 2.295743 2.310127 0.000000 1.500658 2.347103 2.334938 2.391319 0.000000 2.125703 3.245972 2.512211 2.781235 1.015794 0.000000 2.158313 2.678505 3.265580 2.630762 1.041973 1.689928 0.000000 3.706922 3.044026 4.986821 3.346487 4.116579 4.979830 3.579023 0.000000 2.963848 3.839323 3.836114 1.865465 3.004843 3.061661 2.759506 3.765978 0.000000 3.376700 3.599640 4.621324 3.394408 2.516527 3.025068 1.478763 3.164515 2.903930 0.000000 3.435476 3.296053 4.776512 3.421769 2.924960 3.648210 1.981327 2.296498 3.225143 0.985550 0.000000 3.451575 4.713312 3.430151 3.791071 2.567409 1.553898 3.060635 6.333884 3.620636 4.120813 4.905438 0.000000 3.906595 5.185076 4.054968 3.897524 3.061724 2.139847 3.301659 6.375798 3.256575 4.069827 4.912296 0.987832 0.000000 3.563910 3.995300 4.768340 3.192091 2.870609 3.189352 1.952932 3.295008 2.208222 0.976194 1.564940 4.053727 3.790601 0.000000 3.656007 4.980818 3.275967 3.990825 3.104706 2.142818 3.779323 6.860270 4.047532 4.941408 5.656559 0.962383 1.572498 4.842217 0.000000 3.666380 2.905147 4.982670 3.646144 3.808601 4.730481 3.192815 0.970720 4.074392 2.736374 1.785429 6.156709 6.277129 3.141360 6.754895 0.000000 3.070790 2.080954 4.304270 3.354954 3.371974 4.361029 2.986423 1.520843 4.191399 2.989688 2.189180 5.867582 6.129903 3.504487 6.387934 0.967748 0.000000 3.793168 4.594188 4.720872 2.803612 3.550905 3.542626 3.079388 4.063440 0.971567 2.811183 3.235454 3.938069 3.389581 1.909038 4.488674 4.325226 4.619907 0.000000 4.367843 4.997962 5.338977 3.192730 4.334948 4.441096 3.818019 3.928715 1.541778 3.346146 3.544839 4.896027 4.338621 2.425854 5.396988 4.362756 4.788515 0.980784 0.000000 3.707663 3.447421 4.707396 2.731430 4.586363 5.244466 4.335573 2.008607 3.259796 4.251675 3.699197 6.363483 6.303078 3.988353 6.675680 2.914218 3.077966 3.763702 3.409359 0.000000 4.170266 3.749145 5.009741 3.302935 5.238504 5.922519 5.100465 2.580803 4.100248 5.125857 4.522105 7.061290 7.062865 4.924598 7.288828 3.476711 3.510881 4.669308 4.299453 0.962631 0.000000 2.813889 2.766272 3.757737 1.789437 3.799950 4.410541 3.707552 2.301460 2.675668 3.917387 3.520288 5.513349 5.517356 3.679062 5.769295 3.012107 2.948330 3.373842 3.248710 0.976363 1.552530 0.000000 4.882187 6.083274 5.276027 4.387969 4.163093 3.471366 4.047825 6.514339 3.031231 4.267542 5.104706 2.694614 1.716208 3.647186 3.168894 6.553086 6.645476 2.732667 3.528511 6.289255 7.124766 5.672483 0.000000 4.520725 5.619370 5.112831 3.828440 3.929079 3.448162 3.663857 5.703859 2.231919 3.686905 4.434911 3.100914 2.234879 2.930912 3.635041 5.814568 5.991262 1.786521 2.553343 5.445410 6.307549 4.907583 0.980832 0.000000 5.662990 6.800430 6.124287 5.218237 4.787385 4.110726 4.543310 7.034806 3.753611 4.551897 5.440172 3.302483 2.352806 3.945717 3.861150 7.012841 7.182771 3.263131 3.988788 6.965485 7.841407 6.417729 0.961486 1.560247 0.000000 5.266028 5.542369 6.283939 3.975489 5.576044 5.892711 5.046216 3.693385 2.949712 4.435412 4.244937 6.542889 6.065884 3.666856 6.978197 4.411637 4.979356 2.730345 1.793967 2.798988 3.520376 3.141918 5.292496 4.324147 5.735722 0.000000 6.033433 6.332791 6.956409 4.669662 6.432265 6.699459 5.957678 4.503442 3.677746 5.387026 5.204166 7.250096 6.724479 4.593269 7.617033 5.282900 5.838153 3.468278 2.508209 3.361491 3.906934 3.765444 5.835409 4.895500 6.270233 0.961070 0.000000 4.775323 4.885040 5.801151 3.515635 5.290273 5.732759 4.834611 3.008654 2.967663 4.364747 4.016092 6.558020 6.216134 3.745963 6.950796 3.838615 4.331049 3.035981 2.268515 1.861600 2.549668 2.343484 5.696139 4.747885 6.237736 0.975865 1.557803 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3707,-1.6842,-.4754;-.6946,-2.4428,-.0006;1.1815,-2.3291,-1.3679;-.1934,-.4919,-1.102;1.1952,-1.2379,.6963;2.0949,-.8424,.4395;.7022,-.613,1.3687;-2.8488,-.5061,.9346;.1162,1.2674,-.5641;-.0701,.3488,2.1844;-.9932,.0036,2.1879;3.4076,-.1218,.0244;3.3034,.8588,-.0345;-.0887,1.1532,1.6316;3.786,-.4226,-.8078;-2.4567,-.9088,1.7261;-2.0678,-1.7289,1.3904;.1395,2.075,-.0245;-.6863,2.5484,-.2608;-2.8711,.0372,-.999;-3.4626,-.4615,-1.5718;-1.9697,-.2906,-1.1814;2.8369,2.51,-.0719;1.8579,2.5632,-.0456;3.1679,3.1229,.5908;-2.4122,2.7812,-.6915;-2.7922,3.3805,-1.3396;-2.7677,1.8922,-.8803; 0.5829493 0.4939218 0.3565401 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510652718608 -936.510652719 1 9.336476506043e+02 -4.109349129058e+03 1.294906740913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT135.700S Fri May 5 11:24:33 2023 -24.66954 -24.65461 -24.64600 -19.17399 -19.17183 -19.15146 -19.15017 -19.14822 -19.14587 -19.13831 -19.13348 -6.87716 -1.21528 -1.17293 -1.16872 -1.07625 -1.06174 -1.04745 -1.04276 -1.03676 -1.02902 -1.02571 -1.01735 -0.60479 -0.59692 -0.58528 -0.57232 -0.56734 -0.56330 -0.55602 -0.55316 -0.54081 -0.53590 -0.51792 -0.50455 -0.45789 -0.45635 -0.44774 -0.43657 -0.43186 -0.42377 -0.41679 -0.41098 -0.40578 -0.40448 -0.39417 -0.38798 -0.38188 -0.37870 -0.36355 -0.35090 -0.34698 -0.34546 -0.34167 -0.33825 -0.32418 -0.02439 -0.00260 0.01852 0.02890 0.03412 0.05211 0.05719 0.07607 0.08152 0.09097 0.09361 0.11213 0.11645 0.12231 0.12564 0.13299 0.13348 0.14817 0.15152 0.15640 0.16265 0.16585 0.16974 0.17298 0.18230 0.18760 0.19267 0.20153 0.20992 0.21230 0.21719 0.22150 0.22549 0.23426 0.23819 0.24280 0.24671 0.24945 0.25511 0.25608 0.26552 0.26842 0.27459 0.28008 0.28449 0.29255 0.29788 0.30474 0.30702 0.31630 0.32490 0.32896 0.33816 0.34428 0.35243 0.37051 0.37830 0.39657 0.39943 0.40451 0.43526 0.44404 0.45625 0.46427 0.46979 0.48011 0.48543 0.49875 0.50424 0.51815 0.52330 0.53197 0.54242 0.54938 0.55118 0.56617 0.57181 0.58416 0.58720 0.59700 0.61632 0.62480 0.63194 0.64289 0.65861 0.67173 0.68111 0.77349 0.90796 0.92459 0.93468 0.93914 0.94575 0.95809 0.96969 0.97422 0.98131 0.99454 1.01135 1.01295 1.02295 1.02805 1.03314 1.04098 1.05324 1.05709 1.06778 1.07729 1.08775 1.10277 1.13280 1.15117 1.16847 1.17241 1.22542 1.23885 1.25043 1.26070 1.26708 1.28045 1.29182 1.30022 1.30719 1.30947 1.31908 1.32652 1.33032 1.33938 1.35301 1.36722 1.36893 1.37668 1.38845 1.39523 1.41675 1.43026 1.43609 1.43788 1.45223 1.46069 1.46734 1.47850 1.50436 1.50831 1.51882 1.54934 1.55405 1.56312 1.57436 1.59769 1.60690 1.61861 1.63641 1.65017 1.66115 1.67911 1.68810 1.71172 1.72835 1.75309 1.76988 1.77810 1.81138 1.82143 1.86371 1.97300 1.99133 1.99708 2.00484 2.01160 2.04152 2.07312 2.08764 2.09396 2.17166 2.18621 2.19774 2.23099 2.25983 2.26469 2.28015 2.29532 2.30694 2.33117 2.35706 2.39386 2.41209 2.43105 2.46617 2.49042 2.49643 2.52517 2.59228 2.62107 2.64319 2.66961 2.69407 2.70708 2.71631 2.74524 2.76642 2.81234 2.85027 2.90140 3.06122 3.06652 3.08596 3.09642 3.10171 3.11055 3.11902 3.13452 3.13808 3.15076 3.15920 3.16892 3.18093 3.20645 3.23433 3.27190 3.27627 3.28149 3.29294 3.30228 3.30973 3.33213 3.35022 3.44576 3.60970 3.66944 3.67384 3.68797 3.70051 3.71539 3.73148 3.77678 3.79109 3.80125 3.80697 3.81658 3.82637 3.83320 3.85494 3.86974 3.87536 3.88459 3.89037 3.90132 3.91254 3.91619 3.93917 3.95509 3.97923 4.06972 4.24053 4.24870 4.38159 4.62756 4.65844 4.94547 4.96438 4.97748 4.99974 5.01423 5.02567 5.08020 5.08736 5.33031 5.34997 5.35858 5.36550 5.39088 5.41353 5.46239 5.53825 5.61118 5.61765 5.63051 5.64238 5.64434 5.65919 5.67193 5.78522 6.32238 6.32893 6.37216 6.41809 6.43572 6.44719 6.54117 6.62056 6.66574 14.55487 49.84651 49.85699 49.87123 49.88014 49.90976 49.91790 49.92458 49.95980 66.83108 66.84039 66.84588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.902604 -0.351182 -0.322557 -0.427120 -0.900569 0.560135 0.524731 0.332259 0.285864 -0.695058 0.393944 -0.682628 0.421587 0.336545 0.276017 -0.583409 0.272575 -0.721278 0.431600 -0.652656 0.304437 0.299006 -0.664539 0.382856 0.278542 -0.647489 0.286438 0.359345 -0.00000 -1.5800 4.0783 -3.0335 5.3227 -60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543 10.5225 -2.8762 -7.6463 2.3823 12.3652 -1.9543 -14.0294 54.5640 -32.8751 -7.4494 15.2331 -53.5194 -8.1686 8.6852 3.1985 19.5020 -1595.6256 -1274.1761 -626.9166 8.5791 108.5558 11.9438 -35.0020 52.1536 -6.8355 -434.3891 -360.1199 -301.6526 36.4915 109.2756 -16.2078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5106527 RMSD=1.344e-09 Dipole=-0.4278316,0.9441911,-1.8195346 Quadrupole=5.152518,-3.3562003,-1.7963178,6.0740726,8.9438395,-1.1849521 PG=C01 [X(B1F3H16O8)] 0 0.3723644586 -1.6487934911 0.3414787325 0 -0.7595441432 -2.1889978938 0.9437723098 0 1.2868206343 -2.5690319164 -0.0907081217 0 -0.0821862202 -0.8443722072 -0.7893188022 0 1.0366249236 -0.7259488279 1.320809749 0 1.9690942844 -0.4337368574 1.0434093332 0 0.4666198673 0.0988962388 1.6044157739 0 -2.9900497571 -0.1312771659 0.7056057744 0 0.1791394815 0.991676095 -0.9908049903 0 -0.3941719122 1.2776832806 1.8415651758 0 -1.3145330078 0.9261070137 1.8668496261 0 3.3372665257 0.1068136484 0.5429011617 0 3.2576005756 0.9711048119 0.0712387712 0 -0.3246227684 1.7820295528 1.0086470701 0 3.8206672885 -0.4933846157 -0.0335252344 0 -2.7158405779 -0.1560280984 1.6364621349 0 -2.2978845621 -1.0245236201 1.7234377633 0 0.1415228403 1.9499270978 -0.8349753188 0 -0.6368434316 2.2491899676 -1.3512353883 0 -2.7402553906 -0.4325750722 -1.2645015276 0 -3.256090795 -1.1470465659 -1.6519313513 0 -1.8277179411 -0.7682886732 -1.1758618497 0 2.8268219711 2.4396642732 -0.7053764788 0 1.8542902087 2.4579358221 -0.831390068 0 3.0741863774 3.2842167048 -0.3180823636 0 -2.284072319 2.2116760334 -2.0608465706 0 -2.5627639407 2.4749404817 -2.9421401961 0 -2.6245597924 1.3096383024 -1.9101500405 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3724,-1.6488,.3415;-.7595,-2.189,.9438;1.2868,-2.569,-.0907;-.0822,-.8444,-.7893;1.0366,-.7259,1.3208;1.9691,-.4337,1.0434;.4666,.0989,1.6044;-2.9901,-.1313,.7056;.1791,.9917,-.9908;-.3942,1.2777,1.8416;-1.3145,.9261,1.8668;3.3373,.1068,.5429;3.2576,.9711,.0712;-.3246,1.782,1.0086;3.8207,-.4934,-.0335;-2.7158,-.156,1.6365;-2.2979,-1.0245,1.7234;.1415,1.9499,-.835;-.6368,2.2492,-1.3512;-2.7403,-.4326,-1.2645;-3.2561,-1.147,-1.6519;-1.8277,-.7683,-1.1759;2.8268,2.4397,-.7054;1.8543,2.4579,-.8314;3.0742,3.2842,-.3181;-2.2841,2.2117,-2.0608;-2.5628,2.4749,-2.9421;-2.6246,1.3096,-1.9102; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.3139433291 28 28 28 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) -0.0298585069 0.000000 1.391329 0.000000 1.367426 2.324260 0.000000 1.460278 2.295743 2.310127 0.000000 1.500658 2.347103 2.334938 2.391319 0.000000 2.125703 3.245972 2.512211 2.781235 1.015794 0.000000 2.158313 2.678505 3.265580 2.630762 1.041973 1.689928 0.000000 3.706922 3.044026 4.986821 3.346487 4.116579 4.979830 3.579023 0.000000 2.963848 3.839323 3.836114 1.865465 3.004843 3.061661 2.759506 3.765978 0.000000 3.376700 3.599640 4.621324 3.394408 2.516527 3.025068 1.478763 3.164515 2.903930 0.000000 3.435476 3.296053 4.776512 3.421769 2.924960 3.648210 1.981327 2.296498 3.225143 0.985550 0.000000 3.451575 4.713312 3.430151 3.791071 2.567409 1.553898 3.060635 6.333884 3.620636 4.120813 4.905438 0.000000 3.906595 5.185076 4.054968 3.897524 3.061724 2.139847 3.301659 6.375798 3.256575 4.069827 4.912296 0.987832 0.000000 3.563910 3.995300 4.768340 3.192091 2.870609 3.189352 1.952932 3.295008 2.208222 0.976194 1.564940 4.053727 3.790601 0.000000 3.656007 4.980818 3.275967 3.990825 3.104706 2.142818 3.779323 6.860270 4.047532 4.941408 5.656559 0.962383 1.572498 4.842217 0.000000 3.666380 2.905147 4.982670 3.646144 3.808601 4.730481 3.192815 0.970720 4.074392 2.736374 1.785429 6.156709 6.277129 3.141360 6.754895 0.000000 3.070790 2.080954 4.304270 3.354954 3.371974 4.361029 2.986423 1.520843 4.191399 2.989688 2.189180 5.867582 6.129903 3.504487 6.387934 0.967748 0.000000 3.793168 4.594188 4.720872 2.803612 3.550905 3.542626 3.079388 4.063440 0.971567 2.811183 3.235454 3.938069 3.389581 1.909038 4.488674 4.325226 4.619907 0.000000 4.367843 4.997962 5.338977 3.192730 4.334948 4.441096 3.818019 3.928715 1.541778 3.346146 3.544839 4.896027 4.338621 2.425854 5.396988 4.362756 4.788515 0.980784 0.000000 3.707663 3.447421 4.707396 2.731430 4.586363 5.244466 4.335573 2.008607 3.259796 4.251675 3.699197 6.363483 6.303078 3.988353 6.675680 2.914218 3.077966 3.763702 3.409359 0.000000 4.170266 3.749145 5.009741 3.302935 5.238504 5.922519 5.100465 2.580803 4.100248 5.125857 4.522105 7.061290 7.062865 4.924598 7.288828 3.476711 3.510881 4.669308 4.299453 0.962631 0.000000 2.813889 2.766272 3.757737 1.789437 3.799950 4.410541 3.707552 2.301460 2.675668 3.917387 3.520288 5.513349 5.517356 3.679062 5.769295 3.012107 2.948330 3.373842 3.248710 0.976363 1.552530 0.000000 4.882187 6.083274 5.276027 4.387969 4.163093 3.471366 4.047825 6.514339 3.031231 4.267542 5.104706 2.694614 1.716208 3.647186 3.168894 6.553086 6.645476 2.732667 3.528511 6.289255 7.124766 5.672483 0.000000 4.520725 5.619370 5.112831 3.828440 3.929079 3.448162 3.663857 5.703859 2.231919 3.686905 4.434911 3.100914 2.234879 2.930912 3.635041 5.814568 5.991262 1.786521 2.553343 5.445410 6.307549 4.907583 0.980832 0.000000 5.662990 6.800430 6.124287 5.218237 4.787385 4.110726 4.543310 7.034806 3.753611 4.551897 5.440172 3.302483 2.352806 3.945717 3.861150 7.012841 7.182771 3.263131 3.988788 6.965485 7.841407 6.417729 0.961486 1.560247 0.000000 5.266028 5.542369 6.283939 3.975489 5.576044 5.892711 5.046216 3.693385 2.949712 4.435412 4.244937 6.542889 6.065884 3.666856 6.978197 4.411637 4.979356 2.730345 1.793967 2.798988 3.520376 3.141918 5.292496 4.324147 5.735722 0.000000 6.033433 6.332791 6.956409 4.669662 6.432265 6.699459 5.957678 4.503442 3.677746 5.387026 5.204166 7.250096 6.724479 4.593269 7.617033 5.282900 5.838153 3.468278 2.508209 3.361491 3.906934 3.765444 5.835409 4.895500 6.270233 0.961070 0.000000 4.775323 4.885040 5.801151 3.515635 5.290273 5.732759 4.834611 3.008654 2.967663 4.364747 4.016092 6.558020 6.216134 3.745963 6.950796 3.838615 4.331049 3.035981 2.268515 1.861600 2.549668 2.343484 5.696139 4.747885 6.237736 0.975865 1.557803 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3707,-1.6842,-.4754;-.6946,-2.4428,-.0006;1.1815,-2.3291,-1.3679;-.1934,-.4919,-1.102;1.1952,-1.2379,.6963;2.0949,-.8424,.4395;.7022,-.613,1.3687;-2.8488,-.5061,.9346;.1162,1.2674,-.5641;-.0701,.3488,2.1844;-.9932,.0036,2.1879;3.4076,-.1218,.0244;3.3034,.8588,-.0345;-.0887,1.1532,1.6316;3.786,-.4226,-.8078;-2.4567,-.9088,1.7261;-2.0678,-1.7289,1.3904;.1395,2.075,-.0245;-.6863,2.5484,-.2608;-2.8711,.0372,-.999;-3.4626,-.4615,-1.5718;-1.9697,-.2906,-1.1814;2.8369,2.51,-.0719;1.8579,2.5632,-.0456;3.1679,3.1229,.5908;-2.4122,2.7812,-.6915;-2.7922,3.3805,-1.3396;-2.7677,1.8922,-.8803; 0.5829493 0.4939218 0.3565401 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510652718607 -936.510652719 1 9.336476506043e+02 -4.109349129058e+03 1.294906740913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.3872 167.84 0.0219 0.000 56 57 0.69054 -936.239177298 2 Singlet-A 7.7106 160.80 0.0102 0.000 52 57 0.12531 53 57 -0.32131 54 57 0.13182 55 57 0.56266 3 Singlet-A 7.8311 158.32 0.0741 0.000 52 57 -0.22810 53 57 0.45200 54 57 -0.23177 55 57 0.35880 56 58 -0.11552 4 Singlet-A 7.8998 156.95 0.0422 0.000 52 57 -0.14965 53 57 0.17380 54 57 0.55094 54 58 0.30198 55 58 0.11703 5 Singlet-A 8.0411 154.19 0.0205 0.000 51 57 0.21779 52 57 0.48380 52 58 0.28516 53 57 0.26408 53 58 0.18854 6 Singlet-A 8.0929 153.20 0.0254 0.000 50 57 -0.20785 51 57 0.56931 51 58 0.10267 52 57 -0.18100 52 58 -0.15520 56 58 -0.18110 7 Singlet-A 8.1471 152.18 0.0659 0.000 50 57 0.59370 50 58 -0.15712 51 57 0.25916 56 58 0.14216 8 Singlet-A 8.1931 151.33 0.0022 0.000 50 57 -0.19015 51 57 0.11229 55 57 0.15005 56 58 0.63038 9 Singlet-A 8.4124 147.38 0.0159 0.000 53 57 -0.16776 53 58 0.15757 54 57 -0.31334 54 58 0.41252 55 58 0.36151 10 Singlet-A 8.4955 145.94 0.0099 0.000 52 57 -0.34043 52 58 0.44354 53 57 -0.14644 53 58 0.25935 55 58 -0.22937 11 Singlet-A 8.5086 145.72 0.0149 0.000 52 57 -0.11790 52 58 0.15010 54 57 0.11222 54 58 -0.37101 55 58 0.50703 12 Singlet-A 8.6466 143.39 0.0243 0.000 56 59 0.53807 56 60 0.36594 56 61 0.18269 13 Singlet-A 8.7327 141.98 0.0089 0.000 51 58 0.16621 52 58 -0.29773 53 58 0.53647 54 58 -0.18599 14 Singlet-A 8.7653 141.45 0.0036 0.000 51 58 0.64450 52 58 0.13683 53 58 -0.11534 15 Singlet-A 8.7949 140.97 0.0195 0.000 52 59 -0.20411 53 57 0.13202 53 58 -0.13487 53 59 0.42225 53 60 0.10784 53 61 -0.16550 54 59 -0.15895 55 59 -0.27855 56 60 -0.11805 16 Singlet-A 8.8179 140.60 0.0195 0.000 53 59 0.12972 56 59 -0.40969 56 60 0.45500 56 61 0.23733 17 Singlet-A 8.9113 139.13 0.0115 0.000 49 57 0.66885 18 Singlet-A 8.9764 138.12 0.0157 0.000 48 57 0.66401 19 Singlet-A 9.0048 137.69 0.0039 0.000 48 57 -0.12690 52 59 -0.10562 53 59 0.16777 54 58 0.14747 54 59 0.32806 54 60 -0.30211 54 61 0.25647 55 59 0.22064 55 60 -0.11835 55 61 0.11928 20 Singlet-A 9.0728 136.65 0.0035 0.000 51 59 -0.12056 53 59 0.13622 54 59 -0.30024 55 59 0.54231 56 61 -0.15011 PT8990.600S Fri May 5 11:43:19 2023 -24.66954 -24.65461 -24.64600 -19.17399 -19.17183 -19.15146 -19.15017 -19.14822 -19.14587 -19.13831 -19.13348 -6.87716 -1.21528 -1.17293 -1.16872 -1.07625 -1.06174 -1.04745 -1.04276 -1.03676 -1.02902 -1.02571 -1.01735 -0.60479 -0.59692 -0.58528 -0.57232 -0.56734 -0.56330 -0.55602 -0.55316 -0.54081 -0.53590 -0.51792 -0.50455 -0.45789 -0.45635 -0.44774 -0.43657 -0.43186 -0.42377 -0.41679 -0.41098 -0.40578 -0.40448 -0.39417 -0.38798 -0.38188 -0.37870 -0.36355 -0.35090 -0.34698 -0.34546 -0.34167 -0.33825 -0.32418 -0.02439 -0.00260 0.01852 0.02890 0.03412 0.05211 0.05719 0.07607 0.08152 0.09097 0.09361 0.11213 0.11645 0.12231 0.12564 0.13299 0.13348 0.14817 0.15152 0.15640 0.16265 0.16585 0.16974 0.17298 0.18230 0.18760 0.19267 0.20153 0.20992 0.21230 0.21719 0.22150 0.22549 0.23426 0.23819 0.24280 0.24671 0.24945 0.25511 0.25608 0.26552 0.26842 0.27459 0.28008 0.28449 0.29255 0.29788 0.30474 0.30702 0.31630 0.32490 0.32896 0.33816 0.34428 0.35243 0.37051 0.37830 0.39657 0.39943 0.40451 0.43526 0.44404 0.45625 0.46427 0.46979 0.48011 0.48543 0.49875 0.50424 0.51815 0.52330 0.53197 0.54242 0.54938 0.55118 0.56617 0.57181 0.58416 0.58720 0.59700 0.61632 0.62480 0.63194 0.64289 0.65861 0.67173 0.68111 0.77349 0.90796 0.92459 0.93468 0.93914 0.94575 0.95809 0.96969 0.97422 0.98131 0.99454 1.01135 1.01295 1.02295 1.02805 1.03314 1.04098 1.05324 1.05709 1.06778 1.07729 1.08775 1.10277 1.13280 1.15117 1.16847 1.17241 1.22542 1.23885 1.25043 1.26070 1.26708 1.28045 1.29182 1.30022 1.30719 1.30947 1.31908 1.32652 1.33032 1.33938 1.35301 1.36722 1.36893 1.37668 1.38845 1.39523 1.41675 1.43026 1.43609 1.43788 1.45223 1.46069 1.46734 1.47850 1.50436 1.50831 1.51882 1.54934 1.55405 1.56312 1.57436 1.59769 1.60690 1.61861 1.63641 1.65017 1.66115 1.67911 1.68810 1.71172 1.72835 1.75309 1.76988 1.77810 1.81138 1.82143 1.86371 1.97300 1.99133 1.99708 2.00484 2.01160 2.04152 2.07312 2.08764 2.09396 2.17166 2.18621 2.19774 2.23099 2.25983 2.26469 2.28015 2.29532 2.30694 2.33117 2.35706 2.39386 2.41209 2.43105 2.46617 2.49042 2.49643 2.52517 2.59228 2.62107 2.64319 2.66961 2.69407 2.70708 2.71631 2.74524 2.76642 2.81234 2.85027 2.90140 3.06122 3.06652 3.08596 3.09642 3.10171 3.11055 3.11902 3.13452 3.13808 3.15076 3.15920 3.16892 3.18093 3.20645 3.23433 3.27190 3.27627 3.28149 3.29294 3.30228 3.30973 3.33213 3.35022 3.44576 3.60970 3.66944 3.67384 3.68797 3.70051 3.71539 3.73148 3.77678 3.79109 3.80125 3.80697 3.81658 3.82637 3.83320 3.85494 3.86974 3.87536 3.88459 3.89037 3.90132 3.91254 3.91619 3.93917 3.95509 3.97923 4.06972 4.24053 4.24870 4.38159 4.62756 4.65844 4.94547 4.96438 4.97748 4.99974 5.01423 5.02567 5.08020 5.08736 5.33031 5.34997 5.35858 5.36550 5.39088 5.41353 5.46239 5.53825 5.61118 5.61765 5.63051 5.64238 5.64434 5.65919 5.67193 5.78522 6.32238 6.32893 6.37216 6.41809 6.43572 6.44719 6.54117 6.62056 6.66574 14.55487 49.84651 49.85699 49.87123 49.88014 49.90976 49.91790 49.92458 49.95980 66.83108 66.84039 66.84588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.902604 -0.351182 -0.322557 -0.427120 -0.900569 0.560135 0.524731 0.332259 0.285864 -0.695058 0.393944 -0.682628 0.421587 0.336545 0.276017 -0.583409 0.272575 -0.721278 0.431600 -0.652656 0.304437 0.299006 -0.664539 0.382856 0.278542 -0.647489 0.286438 0.359345 -0.00000 -1.5800 4.0783 -3.0335 5.3227 -60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543 10.5225 -2.8762 -7.6463 2.3823 12.3652 -1.9543 -14.0294 54.5640 -32.8751 -7.4494 15.2331 -53.5194 -8.1686 8.6852 3.1985 19.5020 -1595.6256 -1274.1761 -626.9166 8.5791 108.5558 11.9438 -35.0020 52.1536 -6.8355 -434.3891 -360.1199 -301.6526 36.4915 109.2756 -16.2078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5106527 RMSD=1.344e-09 PG=C01 [X(B1F3H16O8)] 0 0.3723644586 -1.6487934911 0.3414787325 0 -0.7595441432 -2.1889978938 0.9437723098 0 1.2868206343 -2.5690319164 -0.0907081217 0 -0.0821862202 -0.8443722072 -0.7893188022 0 1.0366249236 -0.7259488279 1.320809749 0 1.9690942844 -0.4337368574 1.0434093332 0 0.4666198673 0.0988962388 1.6044157739 0 -2.9900497571 -0.1312771659 0.7056057744 0 0.1791394815 0.991676095 -0.9908049903 0 -0.3941719122 1.2776832806 1.8415651758 0 -1.3145330078 0.9261070137 1.8668496261 0 3.3372665257 0.1068136484 0.5429011617 0 3.2576005756 0.9711048119 0.0712387712 0 -0.3246227684 1.7820295528 1.0086470701 0 3.8206672885 -0.4933846157 -0.0335252344 0 -2.7158405779 -0.1560280984 1.6364621349 0 -2.2978845621 -1.0245236201 1.7234377633 0 0.1415228403 1.9499270978 -0.8349753188 0 -0.6368434316 2.2491899676 -1.3512353883 0 -2.7402553906 -0.4325750722 -1.2645015276 0 -3.256090795 -1.1470465659 -1.6519313513 0 -1.8277179411 -0.7682886732 -1.1758618497 0 2.8268219711 2.4396642732 -0.7053764788 0 1.8542902087 2.4579358221 -0.831390068 0 3.0741863774 3.2842167048 -0.3180823636 0 -2.284072319 2.2116760334 -2.0608465706 0 -2.5627639407 2.4749404817 -2.9421401961 0 -2.6245597924 1.3096383024 -1.9101500405 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3724,-1.6488,.3415;-.7595,-2.189,.9438;1.2868,-2.569,-.0907;-.0822,-.8444,-.7893;1.0366,-.7259,1.3208;1.9691,-.4337,1.0434;.4666,.0989,1.6044;-2.9901,-.1313,.7056;.1791,.9917,-.9908;-.3942,1.2777,1.8416;-1.3145,.9261,1.8668;3.3373,.1068,.5429;3.2576,.9711,.0712;-.3246,1.782,1.0086;3.8207,-.4934,-.0335;-2.7158,-.156,1.6365;-2.2979,-1.0245,1.7234;.1415,1.9499,-.835;-.6368,2.2492,-1.3512;-2.7403,-.4326,-1.2645;-3.2561,-1.147,-1.6519;-1.8277,-.7683,-1.1759;2.8268,2.4397,-.7054;1.8543,2.4579,-.8314;3.0742,3.2842,-.3181;-2.2841,2.2117,-2.0608;-2.5628,2.4749,-2.9421;-2.6246,1.3096,-1.9102; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 944.3139433291 28 28 28 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) -0.0298585069 0.000000 1.391329 0.000000 1.367426 2.324260 0.000000 1.460278 2.295743 2.310127 0.000000 1.500658 2.347103 2.334938 2.391319 0.000000 2.125703 3.245972 2.512211 2.781235 1.015794 0.000000 2.158313 2.678505 3.265580 2.630762 1.041973 1.689928 0.000000 3.706922 3.044026 4.986821 3.346487 4.116579 4.979830 3.579023 0.000000 2.963848 3.839323 3.836114 1.865465 3.004843 3.061661 2.759506 3.765978 0.000000 3.376700 3.599640 4.621324 3.394408 2.516527 3.025068 1.478763 3.164515 2.903930 0.000000 3.435476 3.296053 4.776512 3.421769 2.924960 3.648210 1.981327 2.296498 3.225143 0.985550 0.000000 3.451575 4.713312 3.430151 3.791071 2.567409 1.553898 3.060635 6.333884 3.620636 4.120813 4.905438 0.000000 3.906595 5.185076 4.054968 3.897524 3.061724 2.139847 3.301659 6.375798 3.256575 4.069827 4.912296 0.987832 0.000000 3.563910 3.995300 4.768340 3.192091 2.870609 3.189352 1.952932 3.295008 2.208222 0.976194 1.564940 4.053727 3.790601 0.000000 3.656007 4.980818 3.275967 3.990825 3.104706 2.142818 3.779323 6.860270 4.047532 4.941408 5.656559 0.962383 1.572498 4.842217 0.000000 3.666380 2.905147 4.982670 3.646144 3.808601 4.730481 3.192815 0.970720 4.074392 2.736374 1.785429 6.156709 6.277129 3.141360 6.754895 0.000000 3.070790 2.080954 4.304270 3.354954 3.371974 4.361029 2.986423 1.520843 4.191399 2.989688 2.189180 5.867582 6.129903 3.504487 6.387934 0.967748 0.000000 3.793168 4.594188 4.720872 2.803612 3.550905 3.542626 3.079388 4.063440 0.971567 2.811183 3.235454 3.938069 3.389581 1.909038 4.488674 4.325226 4.619907 0.000000 4.367843 4.997962 5.338977 3.192730 4.334948 4.441096 3.818019 3.928715 1.541778 3.346146 3.544839 4.896027 4.338621 2.425854 5.396988 4.362756 4.788515 0.980784 0.000000 3.707663 3.447421 4.707396 2.731430 4.586363 5.244466 4.335573 2.008607 3.259796 4.251675 3.699197 6.363483 6.303078 3.988353 6.675680 2.914218 3.077966 3.763702 3.409359 0.000000 4.170266 3.749145 5.009741 3.302935 5.238504 5.922519 5.100465 2.580803 4.100248 5.125857 4.522105 7.061290 7.062865 4.924598 7.288828 3.476711 3.510881 4.669308 4.299453 0.962631 0.000000 2.813889 2.766272 3.757737 1.789437 3.799950 4.410541 3.707552 2.301460 2.675668 3.917387 3.520288 5.513349 5.517356 3.679062 5.769295 3.012107 2.948330 3.373842 3.248710 0.976363 1.552530 0.000000 4.882187 6.083274 5.276027 4.387969 4.163093 3.471366 4.047825 6.514339 3.031231 4.267542 5.104706 2.694614 1.716208 3.647186 3.168894 6.553086 6.645476 2.732667 3.528511 6.289255 7.124766 5.672483 0.000000 4.520725 5.619370 5.112831 3.828440 3.929079 3.448162 3.663857 5.703859 2.231919 3.686905 4.434911 3.100914 2.234879 2.930912 3.635041 5.814568 5.991262 1.786521 2.553343 5.445410 6.307549 4.907583 0.980832 0.000000 5.662990 6.800430 6.124287 5.218237 4.787385 4.110726 4.543310 7.034806 3.753611 4.551897 5.440172 3.302483 2.352806 3.945717 3.861150 7.012841 7.182771 3.263131 3.988788 6.965485 7.841407 6.417729 0.961486 1.560247 0.000000 5.266028 5.542369 6.283939 3.975489 5.576044 5.892711 5.046216 3.693385 2.949712 4.435412 4.244937 6.542889 6.065884 3.666856 6.978197 4.411637 4.979356 2.730345 1.793967 2.798988 3.520376 3.141918 5.292496 4.324147 5.735722 0.000000 6.033433 6.332791 6.956409 4.669662 6.432265 6.699459 5.957678 4.503442 3.677746 5.387026 5.204166 7.250096 6.724479 4.593269 7.617033 5.282900 5.838153 3.468278 2.508209 3.361491 3.906934 3.765444 5.835409 4.895500 6.270233 0.961070 0.000000 4.775323 4.885040 5.801151 3.515635 5.290273 5.732759 4.834611 3.008654 2.967663 4.364747 4.016092 6.558020 6.216134 3.745963 6.950796 3.838615 4.331049 3.035981 2.268515 1.861600 2.549668 2.343484 5.696139 4.747885 6.237736 0.975865 1.557803 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3707,-1.6842,-.4754;-.6946,-2.4428,-.0006;1.1815,-2.3291,-1.3679;-.1934,-.4919,-1.102;1.1952,-1.2379,.6963;2.0949,-.8424,.4395;.7022,-.613,1.3687;-2.8488,-.5061,.9346;.1162,1.2674,-.5641;-.0701,.3488,2.1844;-.9932,.0036,2.1879;3.4076,-.1218,.0244;3.3034,.8588,-.0345;-.0887,1.1532,1.6316;3.786,-.4226,-.8078;-2.4567,-.9088,1.7261;-2.0678,-1.7289,1.3904;.1395,2.075,-.0245;-.6863,2.5484,-.2608;-2.8711,.0372,-.999;-3.4626,-.4615,-1.5718;-1.9697,-.2906,-1.1814;2.8369,2.51,-.0719;1.8579,2.5632,-.0456;3.1679,3.1229,.5908;-2.4122,2.7812,-.6915;-2.7922,3.3805,-1.3396;-2.7677,1.8922,-.8803; 0.5829493 0.4939218 0.3565401 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= 612 RedAO= T EigKep= 3.64D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517092913527 -936.558147974618 -0.041055061091 -936.558363345278 -0.000215370661 -936.558667054053 -0.000303708775 -936.558686926361 -0.000019872308 -936.558688119920 -0.000001193559 -936.558688209984 -0.000000090064 -936.558688223069 -0.000000013085 -936.558688223184 -0.000000000115 -936.558688223295 -0.000000000112 -936.558688223 10 9.335101453168e+02 -4.109603095306e+03 1.295250176944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT4306.500S Fri May 5 11:52:18 2023 -24.66530 -24.65098 -24.64317 -19.17044 -19.16861 -19.15007 -19.14931 -19.14605 -19.14523 -19.13710 -19.13230 -6.86521 -1.20968 -1.16804 -1.16396 -1.07240 -1.05764 -1.04470 -1.04050 -1.03407 -1.02635 -1.02327 -1.01458 -0.59985 -0.59299 -0.58112 -0.56953 -0.56487 -0.56061 -0.55319 -0.55042 -0.53790 -0.53201 -0.51333 -0.50043 -0.45587 -0.45420 -0.44615 -0.43455 -0.42917 -0.42249 -0.41512 -0.40954 -0.40420 -0.40304 -0.39269 -0.38630 -0.38000 -0.37695 -0.36126 -0.34944 -0.34641 -0.34484 -0.34144 -0.33728 -0.32370 -0.02334 -0.00258 0.01825 0.02813 0.03349 0.05151 0.05673 0.07530 0.08065 0.09002 0.09215 0.11200 0.11565 0.12269 0.12523 0.13088 0.13247 0.14551 0.15015 0.15475 0.16061 0.16225 0.16779 0.17163 0.17954 0.18577 0.18924 0.19944 0.20441 0.20779 0.21368 0.21923 0.22014 0.22943 0.23361 0.23576 0.24284 0.24524 0.24739 0.25203 0.25983 0.26376 0.27185 0.27479 0.27848 0.28278 0.28945 0.29389 0.29670 0.30799 0.31163 0.31523 0.32750 0.33519 0.34170 0.35504 0.36715 0.37211 0.38124 0.39106 0.41038 0.42465 0.42882 0.43763 0.44198 0.45163 0.45677 0.46497 0.46736 0.48081 0.48674 0.48815 0.49986 0.50376 0.51777 0.52398 0.52456 0.53006 0.54154 0.55022 0.55338 0.56989 0.57758 0.58028 0.58729 0.59711 0.60745 0.61530 0.62385 0.63046 0.63580 0.64057 0.65340 0.67038 0.67605 0.69776 0.70037 0.70517 0.71885 0.73074 0.73842 0.74584 0.77488 0.78813 0.79223 0.79660 0.79826 0.81285 0.82405 0.83114 0.83799 0.85262 0.85628 0.86575 0.87162 0.87380 0.88559 0.89068 0.89780 0.90954 0.91371 0.92695 0.93664 0.93806 0.94584 0.95409 0.96700 0.97318 0.98648 0.98942 0.99054 1.00116 1.01196 1.02220 1.02636 1.03296 1.03657 1.04661 1.05448 1.05868 1.06371 1.07246 1.08232 1.09104 1.09820 1.10665 1.10858 1.12476 1.13633 1.14596 1.15090 1.16268 1.16749 1.17125 1.17616 1.19057 1.19886 1.20423 1.21638 1.22467 1.23400 1.23887 1.25031 1.25679 1.26673 1.26878 1.27519 1.28672 1.29859 1.30488 1.30918 1.31206 1.33361 1.33817 1.34201 1.35389 1.36220 1.36812 1.37790 1.38356 1.39775 1.40247 1.41710 1.42605 1.43008 1.44212 1.45842 1.46288 1.47216 1.49315 1.49658 1.50517 1.51392 1.52074 1.53071 1.53446 1.54021 1.55543 1.56145 1.57793 1.58755 1.59235 1.60484 1.61022 1.62265 1.64511 1.66514 1.67536 1.69130 1.70514 1.72174 1.72409 1.73410 1.75096 1.76619 1.78974 1.79200 1.80693 1.83287 1.84229 1.86397 1.87630 1.88880 1.93168 1.94677 1.96533 1.99621 2.01468 2.02372 2.06979 2.09633 2.10406 2.11727 2.13813 2.15344 2.18110 2.18489 2.19670 2.22547 2.26929 2.29630 2.30429 2.33954 2.38285 2.38765 2.53746 2.57861 2.60558 2.64147 2.66814 2.69031 2.69601 2.70173 2.71866 2.73939 2.74800 2.77520 2.78961 2.80682 2.81738 2.83348 2.85667 2.88243 2.91587 2.95274 2.97796 3.01221 3.04019 3.11491 3.12700 3.13098 3.14620 3.16568 3.18477 3.20046 3.20869 3.23251 3.25594 3.26163 3.26773 3.30652 3.32323 3.33371 3.34869 3.35652 3.36346 3.37608 3.38862 3.39425 3.40323 3.40687 3.41660 3.42597 3.43684 3.44576 3.44995 3.45863 3.47714 3.48052 3.48903 3.50768 3.52172 3.52530 3.54164 3.54250 3.56938 3.61689 3.63643 3.65879 3.69044 3.73422 3.75982 3.76293 3.79293 3.83147 3.84917 3.90056 3.93896 3.97404 3.98766 4.00990 4.01721 4.07963 4.09297 4.10039 4.12367 4.13590 4.14887 4.16296 4.18126 4.19807 4.22720 4.24690 4.25504 4.28021 4.29042 4.29722 4.33251 4.34815 4.35878 4.36320 4.40724 4.42653 4.60480 4.61586 4.61867 4.62451 4.63373 4.65191 4.66629 4.68589 4.69069 4.70027 4.70552 4.71713 4.73421 4.74756 4.77294 4.77757 4.79349 4.81187 4.81519 4.82456 4.83129 4.84246 4.86522 4.87432 4.88549 4.92703 4.93565 4.96329 4.98233 4.99545 5.03525 5.03741 5.05527 5.07681 5.08246 5.09385 5.11397 5.11543 5.11947 5.13940 5.14774 5.15723 5.17643 5.18057 5.19837 5.21057 5.21156 5.23356 5.24144 5.25485 5.26129 5.26598 5.27214 5.28995 5.29444 5.30956 5.31183 5.32024 5.32906 5.34040 5.35053 5.37108 5.38093 5.39970 5.41334 5.42635 5.43896 5.44735 5.45845 5.47226 5.47626 5.48628 5.51516 5.54722 5.54933 5.56004 5.57333 5.58473 5.58498 5.59853 5.60215 5.62342 5.64220 5.65389 5.66813 5.68361 5.69916 5.71974 5.73338 5.73509 5.74094 5.76060 5.76991 5.80177 5.80970 5.82723 5.85115 5.87658 5.91752 6.08830 6.40889 6.47711 6.49759 6.50783 6.54702 6.63689 6.64280 6.64965 6.65402 6.67541 6.69814 6.70852 6.73172 6.74375 6.76673 6.83749 6.86430 6.88415 6.92184 6.94567 6.94633 6.95742 6.96341 6.97036 6.98466 6.98766 7.00685 7.01128 7.03330 7.04015 7.05446 7.06896 7.07518 7.08745 7.12033 7.15467 7.18542 7.24524 7.32719 7.37085 7.42754 7.46754 7.48015 7.65183 7.99355 8.04906 14.32814 14.33647 14.35369 14.36505 14.37258 14.37589 14.38435 14.39874 14.40140 14.40372 14.41462 14.41731 14.42116 14.42293 14.43433 14.44128 14.44701 14.45188 14.45790 14.46484 14.47435 14.48802 14.52061 14.59208 14.64454 14.65207 14.65243 14.66301 14.67280 14.67749 14.70324 14.78619 14.92312 15.02747 15.03783 15.04287 15.04712 15.05608 15.07535 15.09501 16.01381 19.33046 19.34753 19.36640 19.37445 19.38164 19.39147 19.42742 19.44686 19.45404 19.48203 19.52486 19.55913 19.58538 19.61082 19.63254 49.96478 49.98961 49.99596 50.00511 50.02824 50.04023 50.06038 50.11164 66.98765 67.06307 67.09272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.110140 -0.382071 -0.358081 -0.427596 -1.108751 0.599452 0.635345 0.317086 0.280486 -0.749328 0.391009 -0.682023 0.456534 0.331142 0.233736 -0.588189 0.277304 -0.688520 0.412967 -0.617724 0.264315 0.323380 -0.669493 0.415060 0.237421 -0.626386 0.237327 0.375458 -0.00000 -1.4376 4.0415 -2.7271 5.0831 -60.3298 -73.7044 -78.2069 2.2255 11.7558 -1.9352 10.4172 -2.9574 -7.4599 2.2255 11.7558 -1.9352 -12.2326 53.8618 -30.2794 -7.2149 15.2305 -50.8776 -7.9312 8.0299 3.3482 18.3641 -1585.9686 -1266.8429 -618.5310 9.4974 103.8781 9.3852 -34.0434 48.4892 -6.9299 -432.9210 -357.2243 -300.9770 35.0918 105.3570 -14.4070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586882 RMSD=2.836e-09 Dipole=-0.3889819,0.9829455,-1.6976001 Quadrupole=5.1967732,-3.3968471,-1.7999261,5.7733186,8.5691006,-1.1553119 PG=C01 [X(B1F3H16O8)] 0 0.3723644586 -1.6487934911 0.3414787325 0 -0.7595441432 -2.1889978938 0.9437723098 0 1.2868206343 -2.5690319164 -0.0907081217 0 -0.0821862202 -0.8443722072 -0.7893188022 0 1.0366249236 -0.7259488279 1.320809749 0 1.9690942844 -0.4337368574 1.0434093332 0 0.4666198673 0.0988962388 1.6044157739 0 -2.9900497571 -0.1312771659 0.7056057744 0 0.1791394815 0.991676095 -0.9908049903 0 -0.3941719122 1.2776832806 1.8415651758 0 -1.3145330078 0.9261070137 1.8668496261 0 3.3372665257 0.1068136484 0.5429011617 0 3.2576005756 0.9711048119 0.0712387712 0 -0.3246227684 1.7820295528 1.0086470701 0 3.8206672885 -0.4933846157 -0.0335252344 0 -2.7158405779 -0.1560280984 1.6364621349 0 -2.2978845621 -1.0245236201 1.7234377633 0 0.1415228403 1.9499270978 -0.8349753188 0 -0.6368434316 2.2491899676 -1.3512353883 0 -2.7402553906 -0.4325750722 -1.2645015276 0 -3.256090795 -1.1470465659 -1.6519313513 0 -1.8277179411 -0.7682886732 -1.1758618497 0 2.8268219711 2.4396642732 -0.7053764788 0 1.8542902087 2.4579358221 -0.831390068 0 3.0741863774 3.2842167048 -0.3180823636 0 -2.284072319 2.2116760334 -2.0608465706 0 -2.5627639407 2.4749404817 -2.9421401961 0 -2.6245597924 1.3096383024 -1.9101500405