Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF9 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1515,2.5011,1.1604;.972,1.9985,1.5143;.2637,2.4737,.1336;2.4414,.7723,.8888;2.5407,.366,-.8671;2.227,-.5769,-1.016;-1.6643,.8237,1.453;-.6658,1.8839,1.3514;3.3906,.4444,-1.3061;-2.5928,1.0417,1.5563;2.1492,1.0405,1.786;1.7396,.251,2.1536;-.7138,-2.1227,-2.3686;-1.2362,-2.879,-2.0933;-1.1241,-1.3655,-1.9254;.4605,2.1108,-1.3201;1.2443,1.521,-1.3206;-.2863,1.5299,-1.5126;1.7133,-2.0827,-1.1476;1.4006,-2.2881,-.2621;.8964,-2.1342,-1.6938;-1.4321,-.3599,.6208;-.1103,-.7652,.8464;-2.3254,-1.3718,.8742;-1.5514,.001,-.7695; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071814/Gau-19685.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071814/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 21 25 17 18 20 21 23 24 25 1.0252 1.0332 1.0418 1.5419 1.5112 1.805 0.981 1.0048 0.9597 1.7945 1.5964 1.4599 0.9594 1.4653 0.9624 0.9596 0.9685 1.7459 1.8402 0.981 0.9654 0.9612 0.9841 1.4008 1.3734 1.4414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 6 6 20 7 7 7 23 23 24 15 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 6 9 17 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 16 20 21 21 23 24 25 24 25 25 22 104.0722 105.9142 104.5781 109.7676 118.3791 93.5057 106.5776 109.9375 118.1359 120.2918 116.0201 113.4561 103.6507 104.6001 104.5865 104.7279 112.7082 102.65 104.4123 103.6254 104.8419 164.6048 103.3141 111.2359 103.2977 106.9668 112.786 109.4168 111.7656 107.8126 107.9733 113.6234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 5 1 13 13 1 1 5 5 1 13 13 2 3 4 6 8 15 21 2 3 4 6 8 15 21 11 16 11 19 7 25 19 11 16 11 19 7 25 19 13 4 3 7 6 5 1 13 4 3 7 6 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.7715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2673 166.8726 177.6972 168.4012 168.6891 171.3219 177.6136 171.0651 173.5778 183.054 180.6745 189.8539 172.3231 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 14 15 15 14 21 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 19 19 19 19 25 25 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 6 20 6 20 22 22 5 5 15 15 15 154.6877 -63.6853 -98.3134 43.3136 -5.0828 -112.6594 102.1111 -5.4655 4.1796 111.9017 -104.134 3.588 -107.8813 -1.5602 126.3696 -127.3093 2.9147 109.2358 6.7045 116.4469 135.4591 -114.7984 -93.973 15.7695 -25.6862 86.8126 -150.6296 50.0447 173.3202 -66.4846 -164.5009 -41.2255 78.9697 -151.7097 -44.8496 -41.7082 65.152 54.8845 -59.8917 24.2445 -84.4016 174.5131 58.5207 -62.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 828.1703589248 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00195 0.00280 0.00365 0.00489 0.00629 0.00719 0.01030 0.01119 0.01305 0.01542 0.02226 0.02618 0.02740 0.03078 0.03285 0.03600 0.03677 0.04240 0.04587 0.04818 0.05041 0.05223 0.05708 0.05767 0.06219 0.06470 0.06637 0.06999 0.07304 0.07816 0.08007 0.08466 0.08965 0.09139 0.09456 0.10304 0.10800 0.11234 0.11460 0.11810 0.12099 0.12876 0.14109 0.14924 0.16687 0.18709 0.19639 0.22216 0.25274 0.34790 0.36687 0.38906 0.40372 0.41560 0.45161 0.46269 0.48892 0.49966 0.50730 0.51379 0.53104 0.53956 0.54974 0.55309 0.55543 0.55564 0.55822 0.64320 -1.75907440e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94033 1.95671 1.94539 2.93202 2.86944 3.50383 1.85209 1.89651 1.81864 3.46972 3.08079 2.85442 1.81503 2.75335 1.83266 1.81731 1.83581 3.44066 3.49005 1.85271 1.83649 1.83154 1.85069 2.70608 2.60273 2.75180 1.79926 1.81877 1.82199 1.78567 2.14283 1.62484 1.87078 1.82497 2.16231 2.18457 2.05200 1.96475 1.85186 1.78362 1.82015 1.85728 2.17844 1.74316 1.86820 1.79529 1.83082 2.80291 1.82244 2.00326 1.80421 1.88358 1.96847 1.91014 1.94899 1.84842 1.90022 2.13349 2.88056 2.98310 2.86135 2.95612 2.88105 2.68635 2.82243 3.15212 2.97506 2.92819 3.20194 3.12217 3.19532 2.98614 2.54552 -1.06200 -1.90702 0.76864 0.17563 -1.68915 2.02495 0.16017 -0.13848 1.74905 -1.99019 -0.10266 -1.95387 -0.15029 2.19903 -2.28057 -0.13241 1.67117 0.37647 2.30231 2.64673 -1.71061 -1.27282 0.65302 -0.53842 1.26926 -2.86993 1.00440 -3.11751 -0.99942 -2.53816 -0.37688 1.74120 3.04267 -1.38154 -1.26331 0.59567 1.14802 -1.08055 0.68048 -1.21866 -3.03712 1.21978 -0.87831 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00012 -0.00003 0.00008 -0.00037 0.00025 -0.00007 0.00002 -0.00001 0.00001 -0.00014 0.00015 -0.00028 0.00003 0.00001 0.00003 0.00000 0.00001 0.00030 -0.00031 -0.00000 -0.00002 0.00002 -0.00002 0.00017 0.00004 -0.00026 -0.00000 -0.00013 0.00008 0.00031 -0.00041 0.00007 -0.00007 0.00028 -0.00003 0.00019 -0.00005 -0.00035 -0.00001 -0.00008 -0.00007 -0.00003 -0.00007 -0.00002 -0.00003 -0.00032 -0.00002 -0.00006 -0.00010 -0.00058 -0.00002 -0.00002 -0.00009 0.00008 -0.00007 0.00005 0.00006 -0.00033 -0.00014 0.00017 0.00007 -0.00017 0.00004 0.00047 -0.00000 -0.00007 0.00012 -0.00040 0.00049 -0.00025 0.00001 -0.00006 0.00008 -0.00045 0.00008 -0.00046 0.00023 0.00035 0.00028 0.00040 0.00022 0.00012 0.00030 0.00020 -0.00026 -0.00039 -0.00014 -0.00027 0.00003 -0.00009 0.00017 -0.00015 -0.00030 -0.00062 0.00004 -0.00027 0.00021 0.00059 0.00074 0.00063 0.00048 0.00055 0.00019 0.00003 0.00011 0.00040 0.00015 0.00029 0.00004 -0.00005 -0.00003 -0.00058 -0.00021 -0.00036 -0.00041 -0.00039 0.00005 -0.00007 -0.00003 -0.00027 0.00015 0.00028 -0.00002 -0.00008 -0.00003 0.00010 0.00019 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00027 0.00025 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 -0.00005 0.00002 0.00005 0.00007 -0.00001 -0.00014 -0.00012 0.00001 0.00015 0.00013 -0.00003 0.00006 0.00008 0.00006 -0.00006 0.00013 0.00004 0.00014 0.00008 -0.00001 0.00001 0.00014 -0.00002 0.00000 0.00023 0.00003 -0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00009 0.00015 -0.00010 -0.00002 -0.00016 -0.00007 -0.00021 -0.00017 0.00008 -0.00006 0.00021 -0.00010 0.00000 -0.00017 -0.00016 -0.00024 0.00032 -0.00018 0.00038 -0.00014 -0.00022 -0.00010 -0.00018 -0.00003 -0.00002 -0.00010 -0.00009 -0.00018 -0.00003 -0.00022 -0.00007 -0.00005 0.00010 0.00014 0.00023 0.00001 0.00010 0.00016 0.00025 0.00031 0.00018 0.00049 -0.00009 -0.00007 -0.00007 0.00039 0.00041 0.00041 -0.00044 -0.00024 -0.00027 -0.00008 -0.00009 -0.00025 -0.00017 -0.00033 0.00023 0.00021 0.00024 0.00017 -0.00011 0.00005 -0.00064 0.00040 0.00022 -0.00000 -0.00010 -0.00002 -0.00004 0.00034 -0.00026 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00058 -0.00006 -0.00002 -0.00004 0.00000 -0.00005 0.00011 -0.00001 -0.00024 0.00005 -0.00005 0.00008 0.00017 -0.00053 0.00008 0.00008 0.00040 -0.00006 0.00025 0.00003 -0.00029 -0.00008 0.00005 -0.00002 0.00011 0.00001 -0.00004 -0.00002 -0.00017 -0.00004 -0.00006 0.00013 -0.00055 -0.00004 0.00003 -0.00006 0.00003 -0.00009 0.00003 0.00007 -0.00024 0.00001 0.00007 0.00005 -0.00033 -0.00003 0.00027 -0.00017 0.00000 0.00006 -0.00019 0.00039 -0.00025 -0.00016 -0.00023 -0.00015 -0.00013 -0.00010 -0.00008 0.00009 0.00012 0.00018 0.00021 0.00018 0.00010 0.00020 0.00011 -0.00044 -0.00042 -0.00036 -0.00035 -0.00001 0.00000 0.00031 0.00008 -0.00029 -0.00052 0.00020 -0.00003 0.00052 0.00077 0.00123 0.00055 0.00041 0.00048 0.00058 0.00044 0.00051 -0.00004 -0.00009 0.00001 -0.00004 -0.00014 -0.00028 -0.00075 -0.00054 -0.00014 -0.00020 -0.00015 1.94050 1.95660 1.94544 2.93138 2.86984 3.50405 1.85209 1.89641 1.81862 3.46968 3.08113 2.85415 1.81504 2.75332 1.83268 1.81728 1.83579 3.44123 3.48999 1.85269 1.83645 1.83154 1.85064 2.70618 2.60272 2.75157 1.79930 1.81872 1.82206 1.78584 2.14231 1.62492 1.87086 1.82537 2.16225 2.18481 2.05203 1.96446 1.85179 1.78367 1.82013 1.85739 2.17845 1.74312 1.86818 1.79512 1.83078 2.80285 1.82256 2.00271 1.80417 1.88360 1.96840 1.91017 1.94890 1.84845 1.90029 2.13326 2.88057 2.98317 2.86140 2.95580 2.88102 2.68661 2.82226 3.15212 2.97512 2.92800 3.20232 3.12192 3.19516 2.98591 2.54537 -1.06213 -1.90712 0.76856 0.17572 -1.68902 2.02512 0.16038 -0.13829 1.74914 -1.98999 -0.10255 -1.95431 -0.15071 2.19867 -2.28092 -0.13243 1.67118 0.37678 2.30239 2.64644 -1.71113 -1.27262 0.65299 -0.53790 1.27003 -2.86871 1.00495 -3.11710 -0.99895 -2.53757 -0.37644 1.74172 3.04263 -1.38163 -1.26329 0.59563 1.14788 -1.08083 0.67974 -1.21920 -3.03726 1.21957 -0.87846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.001176 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.239154e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 21 25 17 18 20 21 23 24 25 1.0268 1.0354 1.0295 1.5516 1.5184 1.8541 0.9801 1.0036 0.9624 1.8361 1.6303 1.5105 0.9605 1.457 0.9698 0.9617 0.9715 1.8207 1.8469 0.9804 0.9718 0.9692 0.9793 1.432 1.3773 1.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 6 6 20 7 7 7 23 23 24 15 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 6 9 17 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 16 20 21 21 23 24 25 24 25 25 22 103.0898 104.2079 104.3921 102.3112 122.7753 93.0966 107.1876 104.563 123.8914 125.1664 117.5709 112.572 106.1039 102.1941 104.2871 106.4144 124.8156 99.8755 107.0401 102.8628 104.8983 160.5949 104.4179 114.7785 103.3736 107.921 112.7847 109.443 111.6689 105.9066 108.8746 122.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 5 1 13 13 1 1 5 5 1 13 2 3 4 6 8 15 21 2 3 4 6 8 15 11 16 11 19 7 25 19 11 16 11 19 7 25 13 4 3 7 6 5 1 13 4 3 7 6 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.0439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9189 163.9433 169.3734 165.072 153.9163 161.7132 180.603 170.4585 167.7728 183.4575 178.887 183.0784 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 14 15 15 14 21 3 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 19 19 19 19 25 25 17 17 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 6 20 6 20 22 22 5 5 15 15 145.8478 -60.8481 -109.2642 44.0399 10.0628 -96.7811 116.021 9.1771 -7.9341 100.2129 -114.0292 -5.8822 -111.9486 -8.6108 125.9952 -130.667 -7.5867 95.7511 21.5701 131.9124 151.6467 -98.011 -72.927 37.4153 -30.849 72.7235 -164.4349 57.548 -178.6201 -57.2628 -145.4257 -21.5938 99.7635 174.3322 -79.1563 -72.3821 34.1294 65.7769 -61.9112 38.9889 -69.8241 -174.0142 69.888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271133439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1515,2.501,1.1604;.972,1.9985,1.5143;.2637,2.4737,.1337;2.4414,.7724,.8888;2.5407,.366,-.8671;2.227,-.577,-1.016;-1.6642,.8237,1.453;-.6658,1.8839,1.3514;3.3906,.4444,-1.3061;-2.5928,1.0417,1.5563;2.1492,1.0405,1.786;1.7396,.2509,2.1536;-.7138,-2.1227,-2.3686;-1.2362,-2.879,-2.0933;-1.1241,-1.3655,-1.9254;.4605,2.1108,-1.3201;1.2443,1.521,-1.3206;-.2863,1.5299,-1.5126;1.7133,-2.0827,-1.1476;1.4006,-2.2881,-.2621;.8964,-2.1342,-1.6938;-1.4321,-.3599,.6208;-.1103,-.7652,.8464;-2.3254,-1.3718,.8742;-1.5514,.001,-.7695; 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0.7314679 0.6731259 0.4897024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 4.95828200e-01 3.87363269e-01 -7.61223820e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001028192 0.001730146 0.000454779 -0.001820127 0.001420951 -0.000587039 -0.000171624 0.000279041 0.002052178 0.000344727 -0.001148337 -0.001494288 -0.001119105 0.003035063 0.001496097 0.000468505 -0.001125785 -0.000544001 0.000016376 0.002530551 0.001816649 0.000072925 -0.000840884 -0.000347362 0.002927232 0.000020629 -0.001637141 -0.001805303 -0.000830824 0.000029721 0.001535865 0.001899381 0.000723687 -0.001371135 -0.003247863 0.000937465 0.003292470 -0.000160647 -0.001786078 -0.002326104 -0.002903227 -0.000160606 -0.002834365 0.003583802 0.002369742 0.000890480 0.001822631 -0.000511820 0.000986104 -0.001076663 -0.000495622 -0.003644566 -0.003002249 -0.001005468 0.001905516 0.000416220 -0.001356853 -0.001791820 -0.000637627 0.003656653 -0.000949495 -0.000808194 -0.001266702 -0.002567821 0.002301445 0.002973015 0.010019159 -0.001628577 0.000976448 -0.005958356 -0.005420164 0.002210036 0.002872271 0.003791180 -0.008503491 0.010019159 0.002523561 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031891264914 -860.031892031086 -0.000000766172 -860.031892016946 0.000000014140 -860.031892052883 -0.000000035938 -860.031892053073 -0.000000000190 -860.031892053141 -0.000000000067 -860.031892053 6 8.574066116293e+02 -3.702613342439e+03 1.153800543406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11016.400S Tue Apr 25 01:07:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.669187 0.444684 0.443830 0.363424 -0.817508 0.461729 -0.802557 0.491564 0.308202 0.294811 -0.547043 0.261605 -0.617315 0.273872 0.303404 -0.569257 0.364454 0.277601 -0.638120 0.257984 0.425529 0.908396 -0.417741 -0.341271 -0.461091 -0.00000 -24.65904 -24.65884 -24.64280 -19.19985 -19.15795 -19.15718 -19.15537 -19.14576 -19.14381 -19.13340 -6.86919 -1.20896 -1.16773 -1.16290 -1.10918 -1.05336 -1.04774 -1.03941 -1.03480 -1.02978 -1.01783 -0.60266 -0.59755 -0.59280 -0.57528 -0.56570 -0.56417 -0.55981 -0.53946 -0.53763 -0.51221 -0.50821 -0.47207 -0.45954 -0.44318 -0.43528 -0.42995 -0.42867 -0.42315 -0.41239 -0.40262 -0.39984 -0.39004 -0.37897 -0.37228 -0.35714 -0.35277 -0.35202 -0.34277 -0.33624 -0.33227 -0.01986 0.00214 0.00967 0.02917 0.04047 0.06972 0.07092 0.07672 0.09063 0.09488 0.10796 0.11707 0.12471 0.13326 0.13443 0.13909 0.14904 0.15245 0.16123 0.16542 0.17787 0.18205 0.18628 0.19071 0.20044 0.20515 0.20580 0.20844 0.22228 0.22637 0.22788 0.22979 0.24042 0.24624 0.25142 0.25565 0.25815 0.26447 0.26965 0.27541 0.28715 0.29401 0.29843 0.30518 0.30572 0.31926 0.32961 0.33901 0.34801 0.35394 0.36283 0.39853 0.40685 0.41621 0.42319 0.43660 0.44277 0.46224 0.48415 0.49193 0.49402 0.49853 0.50443 0.51070 0.51722 0.53161 0.53629 0.54752 0.55376 0.56834 0.57369 0.58737 0.60392 0.61030 0.61864 0.62662 0.63230 0.65057 0.66666 0.75346 0.91068 0.92961 0.93156 0.94043 0.94597 0.95134 0.95924 0.96863 0.98530 0.98927 0.99516 1.00468 1.01097 1.02397 1.03190 1.04937 1.05896 1.06430 1.07459 1.08106 1.09800 1.13438 1.18403 1.21347 1.21903 1.23767 1.25789 1.26189 1.27756 1.30082 1.31378 1.32186 1.32965 1.33896 1.34845 1.36609 1.38325 1.39131 1.39716 1.40765 1.41899 1.43461 1.44282 1.45400 1.46522 1.47402 1.48366 1.49462 1.50086 1.51929 1.52332 1.53001 1.55373 1.56796 1.58326 1.59503 1.61809 1.62104 1.66057 1.67081 1.68735 1.69568 1.73908 1.74630 1.76000 1.78148 1.79633 1.82642 1.86907 1.97273 2.01751 2.02182 2.03212 2.04348 2.07499 2.10288 2.13677 2.16138 2.17039 2.19182 2.21258 2.24500 2.26845 2.28149 2.30979 2.32936 2.37349 2.38495 2.41417 2.45284 2.47104 2.51503 2.58222 2.61450 2.64036 2.65746 2.67334 2.69801 2.71773 2.72964 2.79866 2.83083 2.85114 2.90067 3.04588 3.05793 3.08557 3.09168 3.10640 3.11456 3.11694 3.13353 3.14019 3.14058 3.14991 3.18443 3.19458 3.26490 3.29448 3.30411 3.30582 3.31098 3.32754 3.34564 3.47021 3.50150 3.62835 3.64764 3.68950 3.69526 3.74065 3.77287 3.79527 3.80897 3.81137 3.83375 3.83854 3.85384 3.85909 3.86222 3.87540 3.88145 3.89040 3.89598 3.91052 3.92598 3.93773 3.97701 4.08413 4.21535 4.22809 4.34932 4.63678 4.66245 4.94671 4.97070 4.98052 4.98873 4.99733 5.01078 5.17550 5.28496 5.34571 5.36171 5.38414 5.41178 5.46717 5.53797 5.60027 5.62239 5.62893 5.64056 5.65128 5.66167 5.70486 6.31310 6.34199 6.38603 6.42179 6.44931 6.48736 6.58259 6.61227 6.63939 14.53649 49.85786 49.86125 49.89759 49.90213 49.92016 49.92827 49.95494 66.83302 66.83690 66.84542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622297 0.418095 0.438787 0.347563 -0.792323 0.419867 -0.823518 0.478780 0.323051 0.320448 -0.540703 0.276662 -0.600514 0.277450 0.292050 -0.567967 0.358520 0.281902 -0.621205 0.272877 0.379506 0.958304 -0.470160 -0.328948 -0.476227 -0.00000 3.12887974e-01 3.17645948e-01 3.80536551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7953 0.8074 0.9672 1.4899 -65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5904 1.5936 7.1492 -8.7428 2.4820 -2.5502 -2.5904 -47.1941 -12.7391 -11.2749 21.5667 40.4237 11.5099 -8.5180 -9.5025 10.9453 3.5899 -1085.7952 -930.5112 -533.6432 -40.7216 -6.4355 117.5461 -6.4807 -10.3444 -4.9151 -349.0994 -327.2729 -298.4456 -5.1731 -14.0850 9.1041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0318921 9.154E-9 2.186E-5 5.4833164,-2.8881066,-2.5952098,0.063689,-2.7555709,4.0612095 C01 [X(B1F3H14O7)] 0.2706224 0.3479328 -0.3864094 -0.000022162 -0.000005736 -0.000046548 0.000057228 -0.000025306 0.000017622 0.000000977 0.000017193 0.000051522 0.000001683 0.000008504 0.000016838 -0.000013181 -0.000060285 -0.000049596 0.000027217 0.000049282 0.000008100 0.000005245 0.000001508 -0.000029309 -0.000007688 0.000002886 -0.000002827 -0.000008534 0.000020442 0.000026993 0.000001726 -0.000009410 0.000001974 -0.000038949 0.000009317 -0.000005100 0.000011912 0.000002232 0.000003330 -0.000059726 -0.000004455 0.000005067 0.000024175 0.000009435 -0.000004256 0.000021400 -0.000016237 -0.000016399 0.000007337 -0.000004195 -0.000006588 -0.000023797 -0.000013862 -0.000013139 0.000020864 0.000012415 -0.000009632 -0.000012912 -0.000009753 0.000010771 -0.000004791 -0.000016038 -0.000008793 0.000030380 0.000006832 0.000019596 -0.000009800 -0.000009537 0.000012413 -0.000031289 0.000005783 0.000001148 0.000023551 0.000018585 -0.000006239 -0.000000866 0.000010399 0.000023054 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1555,2.5552,1.0849;.9587,2.0276,1.4465;.2506,2.4532,.0589;2.4817,.7776,.8725;2.6945,.426,-.9355;2.3408,-.5098,-1.0146;-1.6357,.8361,1.5114;-.6585,1.9728,1.3256;3.5518,.4439,-1.3724;-2.5583,.9348,1.7595;2.0409,.9526,1.7302;1.5054,.16,1.8902;-.675,-2.0425,-2.4978;-1.2459,-2.7989,-2.6612;-1.1719,-1.444,-1.9159;.4209,1.9659,-1.3691;1.2802,1.4958,-1.4117;-.2502,1.2666,-1.4405;1.5765,-1.9456,-.9033;1.0467,-1.8749,-.0948;.9071,-2.1093,-1.5992;-1.3824,-.3975,.7788;-.0799,-.8674,1.144;-2.348,-1.3551,.9966;-1.3175,-.1098,-.6472; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF9 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1555,2.5552,1.0849;.9587,2.0276,1.4465;.2506,2.4532,.0589;2.4817,.7776,.8725;2.6945,.426,-.9355;2.3408,-.5098,-1.0146;-1.6357,.8361,1.5114;-.6585,1.9728,1.3256;3.5518,.4439,-1.3724;-2.5583,.9348,1.7595;2.0409,.9526,1.7302;1.5054,.16,1.8902;-.675,-2.0425,-2.4978;-1.2459,-2.7989,-2.6612;-1.1719,-1.444,-1.9159;.4209,1.9659,-1.3691;1.2802,1.4958,-1.4117;-.2502,1.2666,-1.4405;1.5765,-1.9456,-.9033;1.0467,-1.8749,-.0948;.9071,-2.1093,-1.5992;-1.3824,-.3975,.7788;-.0799,-.8674,1.144;-2.348,-1.3551,.9966;-1.3175,-.1098,-.6472; Optimization 7H2O-BF3/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 21 25 17 18 20 21 23 24 25 1.0268 1.0354 1.0295 1.5516 1.5184 1.8541 0.9801 1.0036 0.9624 1.8361 1.6303 1.5105 0.9605 1.457 0.9698 0.9617 0.9715 1.8207 1.8469 0.9804 0.9718 0.9692 0.9793 1.432 1.3773 1.4562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 6 6 20 7 7 7 23 23 24 15 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 6 9 17 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 16 20 21 21 23 24 25 24 25 25 22 103.0898 104.2079 104.3921 102.3112 122.7753 93.0966 107.1876 104.563 123.8914 125.1664 117.5709 112.572 106.1039 102.1941 104.2871 106.4144 124.8156 99.8755 107.0401 102.8628 104.8983 160.5949 104.4179 114.7785 103.3736 107.921 112.7847 109.443 111.6689 105.9066 108.8746 122.2401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 5 1 13 13 1 1 5 5 1 13 13 2 3 4 6 8 15 21 2 3 4 6 8 15 21 11 16 11 19 7 25 19 11 16 11 19 7 25 19 13 4 3 7 6 5 1 13 4 3 7 6 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.0439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9189 163.9433 169.3734 165.072 153.9163 161.7132 180.603 170.4585 167.7728 183.4575 178.887 183.0784 171.0933 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 14 15 15 14 21 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 19 19 19 19 25 25 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 6 20 6 20 22 22 5 5 15 15 15 145.8478 -60.8481 -109.2642 44.0399 10.0628 -96.7811 116.021 9.1771 -7.9341 100.2129 -114.0292 -5.8822 -111.9486 -8.6108 125.9952 -130.667 -7.5867 95.7511 21.5701 131.9124 151.6467 -98.011 -72.927 37.4153 -30.849 72.7235 -164.4349 57.548 -178.6201 -57.2628 -145.4257 -21.5938 99.7635 174.3322 -79.1563 -72.3821 34.1294 65.7769 -61.9112 38.9889 -69.8241 -174.0142 69.888 -50.3234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00064 0.00094 0.00215 0.00272 0.00293 0.00369 0.00474 0.00533 0.00544 0.00611 0.00837 0.00962 0.01030 0.01061 0.01179 0.01284 0.01421 0.01444 0.01632 0.01696 0.01874 0.01944 0.02161 0.02204 0.02330 0.02680 0.02820 0.02996 0.03313 0.03480 0.03669 0.03745 0.03978 0.04702 0.04860 0.05524 0.05831 0.05966 0.06271 0.07247 0.07384 0.08044 0.08476 0.09746 0.10673 0.12769 0.14537 0.16405 0.19579 0.20844 0.25634 0.27363 0.31512 0.32584 0.34929 0.36619 0.39754 0.41075 0.45410 0.46735 0.47985 0.49706 0.50575 0.50762 0.51163 0.53893 0.54177 0.54519 Angle between quadratic step and forces= 73.10 degrees. 1 2 3 0.00122665 0.00000270 0.00000000 0.00000199 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94033 1.95671 1.94539 2.93202 2.86944 3.50383 1.85209 1.89651 1.81864 3.46972 3.08079 2.85442 1.81503 2.75335 1.83266 1.81731 1.83581 3.44066 3.49005 1.85271 1.83649 1.83154 1.85069 2.70608 2.60273 2.75180 1.79926 1.81877 1.82199 1.78567 2.14283 1.62484 1.87078 1.82497 2.16231 2.18457 2.05200 1.96475 1.85186 1.78362 1.82015 1.85728 2.17844 1.74316 1.86820 1.79529 1.83082 2.80291 1.82244 2.00326 1.80421 1.88358 1.96847 1.91014 1.94899 1.84842 1.90022 2.13349 2.88056 2.98310 2.86135 2.95612 2.88105 2.68635 2.82243 3.15212 2.97506 2.92819 3.20194 3.12217 3.19532 2.98614 2.54552 -1.06200 -1.90702 0.76864 0.17563 -1.68915 2.02495 0.16017 -0.13848 1.74905 -1.99019 -0.10266 -1.95387 -0.15029 2.19903 -2.28057 -0.13241 1.67117 0.37647 2.30231 2.64673 -1.71061 -1.27282 0.65302 -0.53842 1.26926 -2.86993 1.00440 -3.11751 -0.99942 -2.53816 -0.37688 1.74120 3.04267 -1.38154 -1.26331 0.59567 1.14802 -1.08055 0.68048 -1.21866 -3.03712 1.21978 -0.87831 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00060 -0.00068 -0.00000 -0.00249 0.00224 0.00038 -0.00000 -0.00025 -0.00004 0.00073 0.00108 -0.00026 -0.00003 -0.00001 0.00004 -0.00005 -0.00008 0.00179 0.00087 -0.00010 -0.00010 -0.00001 -0.00012 0.00013 -0.00002 -0.00037 0.00021 -0.00011 0.00010 -0.00066 -0.00137 0.00055 0.00031 0.00123 0.00011 0.00126 0.00067 0.00004 -0.00032 0.00048 0.00005 0.00016 0.00018 -0.00014 -0.00002 0.00010 -0.00027 -0.00020 0.00071 -0.00099 -0.00007 0.00026 -0.00015 -0.00016 -0.00024 -0.00000 0.00030 0.00001 0.00067 -0.00031 -0.00003 -0.00053 -0.00041 -0.00002 -0.00056 0.00035 -0.00049 -0.00032 -0.00020 -0.00033 -0.00018 -0.00055 -0.00447 0.00118 -0.00432 0.00134 0.00011 -0.00005 0.00035 0.00019 0.00036 0.00004 0.00052 0.00019 -0.00193 -0.00151 -0.00085 -0.00043 -0.00061 -0.00019 0.00108 0.00095 -0.00079 -0.00092 0.00057 0.00044 0.00404 0.00365 0.00534 0.00045 0.00023 0.00040 0.00529 0.00507 0.00524 -0.00029 0.00009 -0.00028 0.00010 -0.00031 -0.00060 -0.00402 -0.00401 0.00005 -0.00017 -0.00004 0.00060 -0.00068 -0.00000 -0.00249 0.00224 0.00038 -0.00000 -0.00025 -0.00004 0.00073 0.00108 -0.00026 -0.00003 -0.00001 0.00004 -0.00005 -0.00008 0.00179 0.00087 -0.00010 -0.00010 -0.00001 -0.00012 0.00013 -0.00002 -0.00037 0.00021 -0.00011 0.00010 -0.00066 -0.00137 0.00055 0.00030 0.00123 0.00011 0.00126 0.00067 0.00003 -0.00032 0.00048 0.00005 0.00016 0.00018 -0.00014 -0.00002 0.00010 -0.00027 -0.00020 0.00071 -0.00099 -0.00007 0.00026 -0.00015 -0.00016 -0.00024 -0.00000 0.00030 0.00001 0.00067 -0.00031 -0.00003 -0.00053 -0.00041 -0.00002 -0.00056 0.00035 -0.00049 -0.00032 -0.00020 -0.00033 -0.00018 -0.00055 -0.00448 0.00118 -0.00432 0.00134 0.00011 -0.00005 0.00035 0.00019 0.00036 0.00004 0.00052 0.00019 -0.00193 -0.00151 -0.00085 -0.00043 -0.00061 -0.00019 0.00108 0.00095 -0.00079 -0.00092 0.00057 0.00044 0.00404 0.00365 0.00534 0.00045 0.00023 0.00040 0.00529 0.00507 0.00524 -0.00029 0.00009 -0.00028 0.00010 -0.00031 -0.00060 -0.00402 -0.00401 0.00005 -0.00017 -0.00004 1.94093 1.95603 1.94539 2.92952 2.87167 3.50422 1.85209 1.89625 1.81860 3.47044 3.08187 2.85416 1.81500 2.75334 1.83270 1.81726 1.83573 3.44245 3.49093 1.85261 1.83639 1.83153 1.85057 2.70621 2.60271 2.75144 1.79947 1.81866 1.82208 1.78501 2.14146 1.62539 1.87108 1.82619 2.16242 2.18582 2.05266 1.96478 1.85154 1.78410 1.82020 1.85745 2.17862 1.74301 1.86818 1.79539 1.83055 2.80271 1.82314 2.00227 1.80414 1.88383 1.96831 1.90998 1.94875 1.84841 1.90052 2.13351 2.88123 2.98279 2.86132 2.95559 2.88064 2.68633 2.82187 3.15247 2.97457 2.92786 3.20174 3.12184 3.19514 2.98559 2.54105 -1.06082 -1.91134 0.76998 0.17574 -1.68920 2.02530 0.16036 -0.13811 1.74908 -1.98967 -0.10247 -1.95580 -0.15180 2.19818 -2.28100 -0.13302 1.67099 0.37755 2.30325 2.64595 -1.71154 -1.27224 0.65346 -0.53438 1.27291 -2.86459 1.00485 -3.11728 -0.99903 -2.53287 -0.37181 1.74644 3.04238 -1.38144 -1.26359 0.59577 1.14771 -1.08116 0.67646 -1.22267 -3.03707 1.21961 -0.87835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.005400 0.001227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.925992e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 831.4019234459 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276280952 0.000000 1.026778 0.000000 1.035445 1.614927 0.000000 2.935345 2.052191 2.906427 0.000000 3.880984 3.354407 3.327276 1.854149 0.000000 4.310264 3.795523 3.781674 2.288796 1.003588 0.000000 2.519090 2.855640 2.878015 4.167096 4.990626 4.899535 0.000000 1.029455 1.622629 1.631508 3.390398 4.329890 4.542741 1.510491 0.000000 4.693688 4.144682 4.121117 2.509186 0.962385 1.582463 5.948161 5.229109 0.000000 3.232047 3.696176 3.617722 5.119903 5.925712 5.812437 0.960472 2.207998 6.883571 0.000000 2.557283 1.551556 2.872341 0.980084 2.794745 3.124546 3.684988 2.914029 3.488213 4.599400 0.000000 2.864927 1.995873 3.191682 1.539549 3.077241 3.095910 3.235322 2.878826 3.861714 4.139016 0.969804 0.000000 5.887693 5.898471 5.254042 5.410756 4.459547 3.693756 5.028252 5.544535 5.031374 5.525898 5.850008 5.372105 0.000000 6.683130 6.710314 6.101084 6.258857 5.376333 4.562429 5.547598 6.245735 5.932580 5.933359 6.645394 6.086047 0.961678 0.000000 5.173144 5.281816 4.594789 5.104892 4.405400 3.744942 4.142562 4.737748 5.116035 4.592304 5.418537 4.922164 0.971467 1.548087 0.000000 2.537698 2.867167 1.518441 3.268575 2.779961 3.152904 3.715262 2.902857 3.481219 4.441497 3.641000 3.880738 4.306039 5.210644 3.803088 0.000000 2.936054 2.924984 2.034543 2.678977 1.836095 2.303280 4.181191 3.388082 2.503616 5.010551 3.278009 3.568961 4.185932 5.136842 3.861336 0.980411 0.000000 2.864089 3.221094 1.976644 3.612821 3.103671 3.170265 3.289186 2.883914 3.890610 3.959479 3.924464 3.924327 3.499792 4.360030 2.902260 0.971826 1.547767 0.000000 5.121474 4.657154 4.693931 3.374652 2.622080 1.630285 4.887452 5.031636 3.135525 5.699458 3.943377 3.498871 2.760615 3.432870 2.971710 4.105068 3.491298 3.734106 0.000000 4.670307 4.196700 4.403353 3.167049 2.952291 2.093814 4.138223 4.441871 3.644794 4.932428 3.509050 2.879455 2.960856 3.563203 2.902521 4.094693 3.626293 3.655372 0.969209 0.000000 5.433860 5.137331 4.898601 4.113660 3.172173 2.226040 4.981685 5.260154 3.683008 5.705801 4.663160 4.205137 1.820718 2.497839 2.205782 4.110460 3.629146 3.572261 0.979343 1.528913 0.000000 3.343316 3.436213 3.363267 4.039884 4.498646 4.134138 1.457010 2.538055 5.448097 2.029705 3.800921 3.144109 3.733922 4.197421 2.898408 3.667507 3.933467 2.996045 3.739098 2.974247 3.718398 0.000000 3.431210 3.090437 3.508971 3.056349 3.700611 3.263040 2.336129 2.904236 4.608804 3.125573 2.855464 2.031129 3.872687 4.423779 3.299739 3.820149 3.737113 3.355971 2.845645 1.954211 3.168842 1.431994 0.000000 4.644008 4.751797 4.704871 5.281106 5.686175 5.171545 2.360965 3.746775 6.607338 2.422795 5.012650 4.235941 3.934746 4.083893 3.142257 4.928734 5.204984 4.148958 4.400033 3.603549 4.231167 1.377306 2.324669 0.000000 3.503235 3.759412 3.086526 4.186984 4.057846 3.698410 2.378205 2.943449 4.954047 2.902264 4.249691 3.805278 2.751858 3.360400 1.846855 2.802032 3.148078 1.913852 3.436697 3.001686 3.138940 1.456192 2.305237 2.305449 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2101,-1.4716,.7307;2.4347,-.9804,-.1425;1.9057,-.7065,1.3585;2.3238,.8527,-1.0584;1.6914,2.2898,-.0721;.7686,2.4164,-.4459;-.0407,-2.3885,.068;1.3445,-1.9859,.5159;2.1196,3.1517,-.074;-.4789,-3.2117,.2976;2.4162,-.0635,-1.394;1.5506,-.2645,-1.7824;-2.6568,1.8409,.8109;-3.6099,1.8133,.6858;-2.3708,.9223,.9455;1.2556,.5009,2.0107;1.443,1.2732,1.4365;.307,.3261,1.8925;-.7205,2.3083,-1.1006;-.7736,1.3986,-1.4307;-1.4566,2.3589,-.4566;-.9826,-1.3234,-.2504;-.4012,-.5138,-1.2785;-2.2218,-1.7994,-.6177;-1.1367,-.4511,.9053; 0.7314679 0.6731259 0.4897024 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892053120 -860.031892053 1 8.574065988219e+02 -3.702613321872e+03 1.153800535646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.49D+00 2.54D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.66D-02 2.11D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-04 1.33D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.72D-07 6.04D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 4.03D-10 2.62D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.75D-13 6.79D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.78D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.389 1.207 77.634 -0.737 -0.391 68.428 91.941 2.480 91.391 -0.175 -0.136 83.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4544.600S Tue Apr 25 01:17:18 2023 -24.65904 -24.65884 -24.64280 -19.19985 -19.15795 -19.15718 -19.15537 -19.14576 -19.14381 -19.13340 -6.86919 -1.20896 -1.16773 -1.16290 -1.10918 -1.05336 -1.04774 -1.03941 -1.03480 -1.02978 -1.01783 -0.60266 -0.59755 -0.59279 -0.57528 -0.56570 -0.56417 -0.55981 -0.53946 -0.53763 -0.51221 -0.50821 -0.47207 -0.45954 -0.44318 -0.43528 -0.42995 -0.42867 -0.42315 -0.41239 -0.40262 -0.39984 -0.39004 -0.37897 -0.37228 -0.35714 -0.35277 -0.35202 -0.34277 -0.33624 -0.33227 -0.01986 0.00214 0.00967 0.02917 0.04047 0.06972 0.07092 0.07672 0.09063 0.09488 0.10796 0.11707 0.12471 0.13326 0.13443 0.13909 0.14904 0.15245 0.16123 0.16542 0.17787 0.18205 0.18628 0.19071 0.20044 0.20515 0.20580 0.20844 0.22228 0.22637 0.22788 0.22979 0.24042 0.24624 0.25142 0.25565 0.25815 0.26447 0.26965 0.27541 0.28715 0.29401 0.29843 0.30518 0.30572 0.31926 0.32961 0.33901 0.34801 0.35394 0.36283 0.39853 0.40685 0.41621 0.42319 0.43660 0.44277 0.46224 0.48415 0.49193 0.49402 0.49853 0.50443 0.51070 0.51722 0.53161 0.53629 0.54752 0.55376 0.56834 0.57369 0.58737 0.60392 0.61030 0.61864 0.62662 0.63230 0.65057 0.66666 0.75346 0.91068 0.92961 0.93156 0.94043 0.94597 0.95134 0.95924 0.96863 0.98530 0.98927 0.99516 1.00469 1.01097 1.02397 1.03190 1.04937 1.05896 1.06430 1.07459 1.08106 1.09800 1.13438 1.18403 1.21347 1.21903 1.23767 1.25789 1.26189 1.27756 1.30082 1.31378 1.32186 1.32965 1.33896 1.34845 1.36609 1.38325 1.39131 1.39716 1.40765 1.41899 1.43461 1.44282 1.45400 1.46522 1.47402 1.48366 1.49462 1.50086 1.51929 1.52332 1.53001 1.55373 1.56796 1.58326 1.59503 1.61809 1.62104 1.66057 1.67081 1.68735 1.69568 1.73908 1.74630 1.76000 1.78148 1.79633 1.82642 1.86907 1.97273 2.01751 2.02182 2.03212 2.04348 2.07499 2.10288 2.13677 2.16138 2.17039 2.19182 2.21258 2.24500 2.26845 2.28149 2.30979 2.32936 2.37349 2.38495 2.41417 2.45284 2.47104 2.51503 2.58222 2.61450 2.64036 2.65746 2.67334 2.69801 2.71773 2.72964 2.79866 2.83083 2.85114 2.90067 3.04588 3.05793 3.08557 3.09168 3.10640 3.11456 3.11694 3.13353 3.14019 3.14058 3.14991 3.18443 3.19459 3.26490 3.29448 3.30411 3.30582 3.31098 3.32754 3.34564 3.47021 3.50150 3.62835 3.64764 3.68950 3.69526 3.74065 3.77287 3.79527 3.80897 3.81137 3.83375 3.83854 3.85384 3.85909 3.86222 3.87540 3.88145 3.89040 3.89598 3.91052 3.92598 3.93774 3.97701 4.08413 4.21535 4.22809 4.34932 4.63678 4.66245 4.94671 4.97070 4.98052 4.98873 4.99733 5.01078 5.17550 5.28496 5.34571 5.36171 5.38414 5.41178 5.46717 5.53797 5.60027 5.62239 5.62893 5.64056 5.65128 5.66167 5.70486 6.31310 6.34199 6.38603 6.42179 6.44931 6.48736 6.58259 6.61227 6.63939 14.53649 49.85786 49.86125 49.89759 49.90213 49.92016 49.92827 49.95494 66.83302 66.83690 66.84542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622297 0.418095 0.438787 0.347563 -0.792323 0.419868 -0.823518 0.478780 0.323052 0.320448 -0.540702 0.276662 -0.600515 0.277450 0.292051 -0.567966 0.358520 0.281901 -0.621205 0.272877 0.379506 0.958304 -0.470160 -0.328948 -0.476227 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.713365 -0.049404 -0.503070 0.083522 -0.031014 0.072455 0.031178 0.958304 -0.470160 -0.328948 -0.476227 -0.00000 3.12888665e-01 3.17645516e-01 3.80536326e-01 7.83894669e+01 1.20658728e+00 7.76341723e+01 -7.37467943e-01 -3.90905529e-01 6.84281285e+01 -5.4067 -0.0011 -0.0009 -0.0007 4.3919 7.9717 36.7389 58.9150 60.6277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7355 58.9135 60.6253 66.2501 73.5272 81.2826 108.1651 120.2671 142.3686 152.7880 174.3503 176.3157 208.0093 221.4125 244.2947 248.3853 264.5500 316.5163 323.3491 334.7132 348.7668 352.4282 368.5845 402.2195 417.6207 461.9477 490.0587 495.1852 497.6217 519.3423 554.0357 601.6718 636.4960 641.4346 693.4690 723.5987 735.7469 818.8370 856.9448 888.8443 905.7993 938.2790 961.3308 1004.5397 1068.6168 1079.4138 1226.0993 1485.5302 1625.6793 1658.4634 1695.6608 1708.6189 1732.3093 1795.0410 1847.7960 2512.9097 2613.2417 2874.0298 3075.0135 3515.9015 3550.8094 3561.4215 3694.0720 3720.0502 3750.7725 3765.1174 3872.1272 3890.4647 3892.6574 5.6850 9.0129 6.8917 6.6186 7.7812 6.1650 5.8905 6.8473 5.2700 5.8051 6.8704 4.9264 4.7176 1.3053 2.3952 1.7598 4.6375 5.5237 3.3509 1.3873 5.2537 1.2202 3.4848 6.0423 1.0980 1.1629 4.4150 1.5287 3.4703 3.1624 1.1981 1.0728 1.0861 1.1041 1.1092 1.0863 6.0227 1.0825 1.0854 1.5533 1.6109 1.8232 1.0581 2.6841 1.0654 2.3025 2.5276 1.1053 1.0808 1.0709 1.0715 1.0734 1.0667 1.0447 1.0465 1.1070 1.1054 1.0301 1.0697 1.0625 1.0611 1.0596 1.0567 1.0662 1.0669 1.0674 1.0658 1.0721 1.0667 0.0045 0.0184 0.0149 0.0171 0.0248 0.0240 0.0406 0.0584 0.0629 0.0798 0.1230 0.0902 0.1203 0.0377 0.0842 0.0640 0.1912 0.3260 0.2064 0.0916 0.3765 0.0893 0.2789 0.5759 0.1128 0.1462 0.6247 0.2209 0.5063 0.5026 0.2167 0.2288 0.2592 0.2677 0.3143 0.3351 1.9209 0.4276 0.4696 0.7230 0.7787 0.9457 0.5761 1.5958 0.7168 1.5806 2.2388 1.4371 1.6830 1.7354 1.8152 1.8463 1.8860 1.9833 2.1052 4.1188 4.4478 5.0133 5.9595 7.7385 7.8825 7.9187 8.4959 8.6934 8.8433 8.9151 9.4151 9.5604 9.5236 4.1449 0.7447 1.2523 4.3274 0.7380 2.3413 0.4298 6.1742 1.1980 1.7680 7.3338 5.4910 13.0260 72.5091 52.9622 96.0252 34.4800 62.8575 23.7691 59.7973 23.5082 87.9561 60.4182 14.0897 21.5872 16.6640 12.6236 45.1524 18.7092 19.5705 126.4970 1.9256 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0318921 4.538E-9 2.186E-5 0.1912281 0.2107355 -859.8211565 -859.8202124 -859.8875996 5.4833147,-2.888105,-2.5952097,0.0636929,-2.7555633,4.0612076 C01 [X(B1F3H14O7)] 0.2706226 0.3479333 -0.3864088 -1.0556769 -0.0269045 0.0292862 -0.0108795 -0.7765108 0.0410455 0.0406579 0.0550353 -0.9909441 0.8418211 -0.4011956 0.2076221 -0.4235331 0.6164086 -0.0985789 0.2272453 -0.103482 0.3500194 0.2618249 -0.0277895 -0.1155248 -0.0317582 0.3674883 0.177272 -0.1427594 0.1760253 1.2274623 0.370426 -0.0323271 -0.1196191 -0.0092089 0.2596957 0.052906 -0.1099516 0.0953885 0.656823 -0.7635084 -0.1123686 -0.0320637 -0.1834631 -0.9574753 0.0105771 -0.0440101 -0.0030471 -0.7341693 0.4596251 0.3882007 0.0242767 0.3945395 0.9159783 0.0165172 0.0040219 -0.0217289 0.2531396 -0.7864563 -0.0772365 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1555,2.5552,1.0849;.9587,2.0276,1.4465;.2506,2.4532,.0589;2.4817,.7776,.8725;2.6945,.426,-.9355;2.3408,-.5098,-1.0146;-1.6357,.8361,1.5114;-.6585,1.9728,1.3256;3.5518,.4439,-1.3724;-2.5583,.9348,1.7595;2.0409,.9526,1.7302;1.5054,.16,1.8902;-.675,-2.0425,-2.4978;-1.2459,-2.7989,-2.6612;-1.1719,-1.444,-1.9159;.4209,1.9659,-1.3691;1.2802,1.4958,-1.4117;-.2502,1.2666,-1.4405;1.5765,-1.9456,-.9033;1.0467,-1.8749,-.0948;.9071,-2.1093,-1.5992;-1.3824,-.3975,.7788;-.0799,-.8674,1.144;-2.348,-1.3551,.9966;-1.3175,-.1098,-.6472; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1555,2.5552,1.0849;.9587,2.0276,1.4465;.2506,2.4532,.0589;2.4817,.7776,.8725;2.6945,.426,-.9355;2.3408,-.5098,-1.0146;-1.6357,.8361,1.5114;-.6585,1.9728,1.3256;3.5518,.4439,-1.3724;-2.5583,.9348,1.7595;2.0409,.9526,1.7302;1.5054,.16,1.8902;-.675,-2.0425,-2.4978;-1.2459,-2.7989,-2.6612;-1.1719,-1.444,-1.9159;.4209,1.9659,-1.3691;1.2802,1.4958,-1.4117;-.2502,1.2666,-1.4405;1.5765,-1.9456,-.9033;1.0467,-1.8749,-.0948;.9071,-2.1093,-1.5992;-1.3824,-.3975,.7788;-.0799,-.8674,1.144;-2.348,-1.3551,.9966;-1.3175,-.1098,-.6472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 831.4019234459 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276280952 0.000000 1.026778 0.000000 1.035445 1.614927 0.000000 2.935345 2.052191 2.906427 0.000000 3.880984 3.354407 3.327276 1.854149 0.000000 4.310264 3.795523 3.781674 2.288796 1.003588 0.000000 2.519090 2.855640 2.878015 4.167096 4.990626 4.899535 0.000000 1.029455 1.622629 1.631508 3.390398 4.329890 4.542741 1.510491 0.000000 4.693688 4.144682 4.121117 2.509186 0.962385 1.582463 5.948161 5.229109 0.000000 3.232047 3.696176 3.617722 5.119903 5.925712 5.812437 0.960472 2.207998 6.883571 0.000000 2.557283 1.551556 2.872341 0.980084 2.794745 3.124546 3.684988 2.914029 3.488213 4.599400 0.000000 2.864927 1.995873 3.191682 1.539549 3.077241 3.095910 3.235322 2.878826 3.861714 4.139016 0.969804 0.000000 5.887693 5.898471 5.254042 5.410756 4.459547 3.693756 5.028252 5.544535 5.031374 5.525898 5.850008 5.372105 0.000000 6.683130 6.710314 6.101084 6.258857 5.376333 4.562429 5.547598 6.245735 5.932580 5.933359 6.645394 6.086047 0.961678 0.000000 5.173144 5.281816 4.594789 5.104892 4.405400 3.744942 4.142562 4.737748 5.116035 4.592304 5.418537 4.922164 0.971467 1.548087 0.000000 2.537698 2.867167 1.518441 3.268575 2.779961 3.152904 3.715262 2.902857 3.481219 4.441497 3.641000 3.880738 4.306039 5.210644 3.803088 0.000000 2.936054 2.924984 2.034543 2.678977 1.836095 2.303280 4.181191 3.388082 2.503616 5.010551 3.278009 3.568961 4.185932 5.136842 3.861336 0.980411 0.000000 2.864089 3.221094 1.976644 3.612821 3.103671 3.170265 3.289186 2.883914 3.890610 3.959479 3.924464 3.924327 3.499792 4.360030 2.902260 0.971826 1.547767 0.000000 5.121474 4.657154 4.693931 3.374652 2.622080 1.630285 4.887452 5.031636 3.135525 5.699458 3.943377 3.498871 2.760615 3.432870 2.971710 4.105068 3.491298 3.734106 0.000000 4.670307 4.196700 4.403353 3.167049 2.952291 2.093814 4.138223 4.441871 3.644794 4.932428 3.509050 2.879455 2.960856 3.563203 2.902521 4.094693 3.626293 3.655372 0.969209 0.000000 5.433860 5.137331 4.898601 4.113660 3.172173 2.226040 4.981685 5.260154 3.683008 5.705801 4.663160 4.205137 1.820718 2.497839 2.205782 4.110460 3.629146 3.572261 0.979343 1.528913 0.000000 3.343316 3.436213 3.363267 4.039884 4.498646 4.134138 1.457010 2.538055 5.448097 2.029705 3.800921 3.144109 3.733922 4.197421 2.898408 3.667507 3.933467 2.996045 3.739098 2.974247 3.718398 0.000000 3.431210 3.090437 3.508971 3.056349 3.700611 3.263040 2.336129 2.904236 4.608804 3.125573 2.855464 2.031129 3.872687 4.423779 3.299739 3.820149 3.737113 3.355971 2.845645 1.954211 3.168842 1.431994 0.000000 4.644008 4.751797 4.704871 5.281106 5.686175 5.171545 2.360965 3.746775 6.607338 2.422795 5.012650 4.235941 3.934746 4.083893 3.142257 4.928734 5.204984 4.148958 4.400033 3.603549 4.231167 1.377306 2.324669 0.000000 3.503235 3.759412 3.086526 4.186984 4.057846 3.698410 2.378205 2.943449 4.954047 2.902264 4.249691 3.805278 2.751858 3.360400 1.846855 2.802032 3.148078 1.913852 3.436697 3.001686 3.138940 1.456192 2.305237 2.305449 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2101,-1.4716,.7307;2.4347,-.9804,-.1425;1.9057,-.7065,1.3585;2.3238,.8527,-1.0584;1.6914,2.2898,-.0721;.7686,2.4164,-.4459;-.0407,-2.3885,.068;1.3445,-1.9859,.5159;2.1196,3.1517,-.074;-.4789,-3.2117,.2976;2.4162,-.0635,-1.394;1.5506,-.2645,-1.7824;-2.6568,1.8409,.8109;-3.6099,1.8133,.6858;-2.3708,.9223,.9455;1.2556,.5009,2.0107;1.443,1.2732,1.4365;.307,.3261,1.8925;-.7205,2.3083,-1.1006;-.7736,1.3986,-1.4307;-1.4566,2.3589,-.4566;-.9826,-1.3234,-.2504;-.4012,-.5138,-1.2785;-2.2218,-1.7994,-.6177;-1.1367,-.4511,.9053; 0.7314679 0.6731259 0.4897024 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892053175 -860.031892053 1 8.574066161085e+02 -3.702613327021e+03 1.153800523508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT75.100S Tue Apr 25 01:17:28 2023 -24.65904 -24.65884 -24.64280 -19.19985 -19.15795 -19.15718 -19.15537 -19.14576 -19.14380 -19.13340 -6.86919 -1.20896 -1.16773 -1.16290 -1.10918 -1.05336 -1.04774 -1.03941 -1.03480 -1.02978 -1.01783 -0.60266 -0.59755 -0.59280 -0.57528 -0.56570 -0.56417 -0.55981 -0.53946 -0.53763 -0.51221 -0.50821 -0.47207 -0.45954 -0.44318 -0.43528 -0.42995 -0.42867 -0.42315 -0.41239 -0.40262 -0.39984 -0.39004 -0.37897 -0.37228 -0.35714 -0.35277 -0.35202 -0.34277 -0.33624 -0.33227 -0.01986 0.00214 0.00967 0.02917 0.04047 0.06972 0.07092 0.07672 0.09063 0.09488 0.10796 0.11707 0.12471 0.13326 0.13443 0.13909 0.14904 0.15245 0.16123 0.16542 0.17787 0.18205 0.18628 0.19071 0.20044 0.20515 0.20580 0.20844 0.22228 0.22637 0.22788 0.22979 0.24042 0.24624 0.25142 0.25565 0.25815 0.26447 0.26965 0.27541 0.28715 0.29401 0.29843 0.30518 0.30572 0.31926 0.32961 0.33901 0.34801 0.35394 0.36283 0.39853 0.40685 0.41621 0.42319 0.43660 0.44277 0.46224 0.48415 0.49193 0.49402 0.49853 0.50443 0.51070 0.51722 0.53161 0.53629 0.54752 0.55376 0.56834 0.57369 0.58737 0.60392 0.61030 0.61864 0.62662 0.63230 0.65057 0.66666 0.75346 0.91068 0.92961 0.93156 0.94043 0.94597 0.95134 0.95924 0.96863 0.98530 0.98927 0.99516 1.00468 1.01097 1.02397 1.03190 1.04937 1.05896 1.06430 1.07459 1.08106 1.09800 1.13438 1.18403 1.21347 1.21903 1.23767 1.25789 1.26189 1.27756 1.30082 1.31378 1.32186 1.32965 1.33896 1.34845 1.36609 1.38325 1.39131 1.39716 1.40765 1.41899 1.43461 1.44282 1.45400 1.46522 1.47402 1.48366 1.49462 1.50086 1.51929 1.52332 1.53001 1.55373 1.56796 1.58326 1.59503 1.61809 1.62104 1.66057 1.67081 1.68735 1.69568 1.73908 1.74630 1.76000 1.78148 1.79633 1.82642 1.86907 1.97273 2.01751 2.02182 2.03212 2.04348 2.07499 2.10288 2.13677 2.16138 2.17039 2.19182 2.21258 2.24500 2.26845 2.28149 2.30979 2.32936 2.37349 2.38495 2.41417 2.45284 2.47104 2.51503 2.58222 2.61450 2.64036 2.65746 2.67334 2.69801 2.71773 2.72964 2.79866 2.83083 2.85114 2.90067 3.04588 3.05793 3.08557 3.09168 3.10640 3.11456 3.11694 3.13353 3.14019 3.14058 3.14991 3.18443 3.19458 3.26490 3.29448 3.30411 3.30582 3.31098 3.32754 3.34564 3.47021 3.50150 3.62835 3.64764 3.68950 3.69526 3.74065 3.77287 3.79527 3.80897 3.81137 3.83375 3.83854 3.85384 3.85909 3.86222 3.87540 3.88145 3.89040 3.89598 3.91052 3.92598 3.93773 3.97701 4.08413 4.21535 4.22809 4.34932 4.63678 4.66245 4.94671 4.97070 4.98052 4.98873 4.99733 5.01078 5.17550 5.28496 5.34571 5.36171 5.38414 5.41178 5.46717 5.53797 5.60027 5.62239 5.62893 5.64056 5.65128 5.66167 5.70486 6.31310 6.34199 6.38603 6.42179 6.44931 6.48736 6.58259 6.61227 6.63939 14.53649 49.85786 49.86125 49.89759 49.90213 49.92016 49.92827 49.95494 66.83302 66.83690 66.84542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622296 0.418095 0.438787 0.347563 -0.792322 0.419867 -0.823518 0.478780 0.323051 0.320448 -0.540703 0.276662 -0.600514 0.277450 0.292050 -0.567967 0.358520 0.281902 -0.621205 0.272877 0.379506 0.958305 -0.470160 -0.328948 -0.476228 -0.00000 0.7953 0.8074 0.9672 1.4899 -65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5905 1.5936 7.1492 -8.7428 2.4820 -2.5502 -2.5905 -47.1941 -12.7391 -11.2749 21.5667 40.4237 11.5099 -8.5180 -9.5026 10.9453 3.5899 -1085.7953 -930.5113 -533.6431 -40.7216 -6.4355 117.5461 -6.4807 -10.3445 -4.9151 -349.0994 -327.2730 -298.4456 -5.1731 -14.0850 9.1041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0318921 RMSD=7.820e-09 Dipole=0.2706223,0.3479325,-0.3864096 Quadrupole=5.4833157,-2.8881053,-2.5952104,0.063687,-2.7555745,4.0612089 PG=C01 [X(B1F3H14O7)] 0 0.1555495193 2.5552436287 1.0849222297 0 0.9587086646 2.0275570565 1.4465242581 0 0.2506441106 2.4532037946 0.0589147391 0 2.4817029594 0.7775657598 0.8725056837 0 2.6944899079 0.426025221 -0.9355350562 0 2.3408297702 -0.5098467016 -1.0146374114 0 -1.6357061414 0.836137679 1.5114128864 0 -0.6584853361 1.9728465992 1.3256265615 0 3.5518265786 0.4439308185 -1.3723860257 0 -2.558334699 0.9347693295 1.7594750669 0 2.0409374793 0.9525571227 1.7302171066 0 1.5054194208 0.1599991298 1.8901951887 0 -0.6749675624 -2.042516236 -2.4977832689 0 -1.2459416258 -2.798902325 -2.6611657178 0 -1.1719463437 -1.4440177812 -1.915924096 0 0.4209131608 1.9658549593 -1.3690774648 0 1.280232803 1.4957909831 -1.4116880153 0 -0.2502007496 1.2666048497 -1.4405050693 0 1.5765292702 -1.9455627351 -0.9033065175 0 1.0467289159 -1.8748598797 -0.0948019498 0 0.907141741 -2.1092544917 -1.5991785813 0 -1.3823670859 -0.3975248605 0.7787641696 0 -0.0798873391 -0.8673693275 1.1440042258 0 -2.3480207808 -1.3551453878 0.9965888934 0 -1.317478843 -0.1097970882 -0.6472437277 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1555,2.5552,1.0849;.9587,2.0276,1.4465;.2506,2.4532,.0589;2.4817,.7776,.8725;2.6945,.426,-.9355;2.3408,-.5098,-1.0146;-1.6357,.8361,1.5114;-.6585,1.9728,1.3256;3.5518,.4439,-1.3724;-2.5583,.9348,1.7595;2.0409,.9526,1.7302;1.5054,.16,1.8902;-.675,-2.0425,-2.4978;-1.2459,-2.7989,-2.6612;-1.1719,-1.444,-1.9159;.4209,1.9659,-1.3691;1.2802,1.4958,-1.4117;-.2502,1.2666,-1.4405;1.5765,-1.9456,-.9033;1.0467,-1.8749,-.0948;.9071,-2.1093,-1.5992;-1.3824,-.3975,.7788;-.0799,-.8674,1.144;-2.348,-1.3551,.9966;-1.3175,-.1098,-.6472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 831.4019234459 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276280952 0.000000 1.026778 0.000000 1.035445 1.614927 0.000000 2.935345 2.052191 2.906427 0.000000 3.880984 3.354407 3.327276 1.854149 0.000000 4.310264 3.795523 3.781674 2.288796 1.003588 0.000000 2.519090 2.855640 2.878015 4.167096 4.990626 4.899535 0.000000 1.029455 1.622629 1.631508 3.390398 4.329890 4.542741 1.510491 0.000000 4.693688 4.144682 4.121117 2.509186 0.962385 1.582463 5.948161 5.229109 0.000000 3.232047 3.696176 3.617722 5.119903 5.925712 5.812437 0.960472 2.207998 6.883571 0.000000 2.557283 1.551556 2.872341 0.980084 2.794745 3.124546 3.684988 2.914029 3.488213 4.599400 0.000000 2.864927 1.995873 3.191682 1.539549 3.077241 3.095910 3.235322 2.878826 3.861714 4.139016 0.969804 0.000000 5.887693 5.898471 5.254042 5.410756 4.459547 3.693756 5.028252 5.544535 5.031374 5.525898 5.850008 5.372105 0.000000 6.683130 6.710314 6.101084 6.258857 5.376333 4.562429 5.547598 6.245735 5.932580 5.933359 6.645394 6.086047 0.961678 0.000000 5.173144 5.281816 4.594789 5.104892 4.405400 3.744942 4.142562 4.737748 5.116035 4.592304 5.418537 4.922164 0.971467 1.548087 0.000000 2.537698 2.867167 1.518441 3.268575 2.779961 3.152904 3.715262 2.902857 3.481219 4.441497 3.641000 3.880738 4.306039 5.210644 3.803088 0.000000 2.936054 2.924984 2.034543 2.678977 1.836095 2.303280 4.181191 3.388082 2.503616 5.010551 3.278009 3.568961 4.185932 5.136842 3.861336 0.980411 0.000000 2.864089 3.221094 1.976644 3.612821 3.103671 3.170265 3.289186 2.883914 3.890610 3.959479 3.924464 3.924327 3.499792 4.360030 2.902260 0.971826 1.547767 0.000000 5.121474 4.657154 4.693931 3.374652 2.622080 1.630285 4.887452 5.031636 3.135525 5.699458 3.943377 3.498871 2.760615 3.432870 2.971710 4.105068 3.491298 3.734106 0.000000 4.670307 4.196700 4.403353 3.167049 2.952291 2.093814 4.138223 4.441871 3.644794 4.932428 3.509050 2.879455 2.960856 3.563203 2.902521 4.094693 3.626293 3.655372 0.969209 0.000000 5.433860 5.137331 4.898601 4.113660 3.172173 2.226040 4.981685 5.260154 3.683008 5.705801 4.663160 4.205137 1.820718 2.497839 2.205782 4.110460 3.629146 3.572261 0.979343 1.528913 0.000000 3.343316 3.436213 3.363267 4.039884 4.498646 4.134138 1.457010 2.538055 5.448097 2.029705 3.800921 3.144109 3.733922 4.197421 2.898408 3.667507 3.933467 2.996045 3.739098 2.974247 3.718398 0.000000 3.431210 3.090437 3.508971 3.056349 3.700611 3.263040 2.336129 2.904236 4.608804 3.125573 2.855464 2.031129 3.872687 4.423779 3.299739 3.820149 3.737113 3.355971 2.845645 1.954211 3.168842 1.431994 0.000000 4.644008 4.751797 4.704871 5.281106 5.686175 5.171545 2.360965 3.746775 6.607338 2.422795 5.012650 4.235941 3.934746 4.083893 3.142257 4.928734 5.204984 4.148958 4.400033 3.603549 4.231167 1.377306 2.324669 0.000000 3.503235 3.759412 3.086526 4.186984 4.057846 3.698410 2.378205 2.943449 4.954047 2.902264 4.249691 3.805278 2.751858 3.360400 1.846855 2.802032 3.148078 1.913852 3.436697 3.001686 3.138940 1.456192 2.305237 2.305449 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2101,-1.4716,.7307;2.4347,-.9804,-.1425;1.9057,-.7065,1.3585;2.3238,.8527,-1.0584;1.6914,2.2898,-.0721;.7686,2.4164,-.4459;-.0407,-2.3885,.068;1.3445,-1.9859,.5159;2.1196,3.1517,-.074;-.4789,-3.2117,.2976;2.4162,-.0635,-1.394;1.5506,-.2645,-1.7824;-2.6568,1.8409,.8109;-3.6099,1.8133,.6858;-2.3708,.9223,.9455;1.2556,.5009,2.0107;1.443,1.2732,1.4365;.307,.3261,1.8925;-.7205,2.3083,-1.1006;-.7736,1.3986,-1.4307;-1.4566,2.3589,-.4566;-.9826,-1.3234,-.2504;-.4012,-.5138,-1.2785;-2.2218,-1.7994,-.6177;-1.1367,-.4511,.9053; 0.7314679 0.6731259 0.4897024 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892053175 -860.031892053 1 8.574066161085e+02 -3.702613327021e+03 1.153800523508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6858 161.32 0.0429 0.000 50 52 -0.12427 51 52 0.66614 51 53 0.17144 -859.749443009 2 Singlet-A 7.7522 159.93 0.0387 0.000 50 52 0.61777 50 53 0.15245 50 54 -0.25642 51 52 0.13233 3 Singlet-A 7.8587 157.77 0.0075 0.000 49 52 0.64461 49 53 -0.26270 4 Singlet-A 8.1919 151.35 0.0030 0.000 46 52 0.44447 46 53 0.13969 46 54 0.11841 47 52 -0.36950 48 52 -0.31703 5 Singlet-A 8.2094 151.03 0.0189 0.000 46 52 0.20056 47 52 -0.22494 48 52 0.60875 6 Singlet-A 8.2375 150.51 0.1247 0.000 46 52 0.39903 46 53 0.14218 46 54 0.10727 47 52 0.52079 7 Singlet-A 8.4249 147.16 0.0099 0.000 50 52 0.31108 50 53 -0.25486 50 54 0.53771 8 Singlet-A 8.4942 145.96 0.0022 0.000 49 52 0.20768 49 53 0.43803 51 52 -0.11128 51 53 0.46376 9 Singlet-A 8.5099 145.69 0.0130 0.000 49 52 -0.16980 49 53 -0.42734 50 53 -0.12492 51 52 -0.13084 51 53 0.46940 51 54 0.11147 10 Singlet-A 8.5391 145.20 0.0026 0.000 50 54 -0.10654 51 53 -0.13863 51 54 0.67154 11 Singlet-A 8.6771 142.89 0.0021 0.000 45 52 -0.12880 49 53 -0.14662 50 53 0.59992 50 54 0.28972 12 Singlet-A 8.7448 141.78 0.0241 0.000 45 52 0.65716 45 53 -0.19500 50 53 0.12498 13 Singlet-A 8.9077 139.19 0.0027 0.000 44 52 0.43701 47 53 -0.10191 49 54 0.51483 14 Singlet-A 8.9487 138.55 0.0034 0.000 44 52 -0.45157 47 53 0.14925 48 53 0.16150 49 54 0.45329 15 Singlet-A 8.9694 138.23 0.0028 0.000 44 52 0.17345 48 53 0.65872 48 54 0.11487 16 Singlet-A 9.0040 137.70 0.0009 0.000 44 52 0.21238 47 53 0.62279 47 54 0.11329 17 Singlet-A 9.0265 137.36 0.0064 0.000 46 52 -0.25912 46 53 0.45900 46 54 0.27232 46 56 0.18753 47 53 -0.18780 51 55 -0.21734 18 Singlet-A 9.0650 136.77 0.0027 0.000 46 53 0.18504 46 54 0.10645 51 55 0.63269 19 Singlet-A 9.2037 134.71 0.0019 0.000 47 54 0.14286 48 53 -0.12859 48 54 0.66542 20 Singlet-A 9.2231 134.43 0.0201 0.000 43 52 0.60223 43 53 0.10955 47 54 -0.18459 50 55 0.17234 PT3812.700S Tue Apr 25 01:25:44 2023 -24.65904 -24.65884 -24.64280 -19.19985 -19.15795 -19.15718 -19.15537 -19.14576 -19.14380 -19.13340 -6.86919 -1.20896 -1.16773 -1.16290 -1.10918 -1.05336 -1.04774 -1.03941 -1.03480 -1.02978 -1.01783 -0.60266 -0.59755 -0.59280 -0.57528 -0.56570 -0.56417 -0.55981 -0.53946 -0.53763 -0.51221 -0.50821 -0.47207 -0.45954 -0.44318 -0.43528 -0.42995 -0.42867 -0.42315 -0.41239 -0.40262 -0.39984 -0.39004 -0.37897 -0.37228 -0.35714 -0.35277 -0.35202 -0.34277 -0.33624 -0.33227 -0.01986 0.00214 0.00967 0.02917 0.04047 0.06972 0.07092 0.07672 0.09063 0.09488 0.10796 0.11707 0.12471 0.13326 0.13443 0.13909 0.14904 0.15245 0.16123 0.16542 0.17787 0.18205 0.18628 0.19071 0.20044 0.20515 0.20580 0.20844 0.22228 0.22637 0.22788 0.22979 0.24042 0.24624 0.25142 0.25565 0.25815 0.26447 0.26965 0.27541 0.28715 0.29401 0.29843 0.30518 0.30572 0.31926 0.32961 0.33901 0.34801 0.35394 0.36283 0.39853 0.40685 0.41621 0.42319 0.43660 0.44277 0.46224 0.48415 0.49193 0.49402 0.49853 0.50443 0.51070 0.51722 0.53161 0.53629 0.54752 0.55376 0.56834 0.57369 0.58737 0.60392 0.61030 0.61864 0.62662 0.63230 0.65057 0.66666 0.75346 0.91068 0.92961 0.93156 0.94043 0.94597 0.95134 0.95924 0.96863 0.98530 0.98927 0.99516 1.00468 1.01097 1.02397 1.03190 1.04937 1.05896 1.06430 1.07459 1.08106 1.09800 1.13438 1.18403 1.21347 1.21903 1.23767 1.25789 1.26189 1.27756 1.30082 1.31378 1.32186 1.32965 1.33896 1.34845 1.36609 1.38325 1.39131 1.39716 1.40765 1.41899 1.43461 1.44282 1.45400 1.46522 1.47402 1.48366 1.49462 1.50086 1.51929 1.52332 1.53001 1.55373 1.56796 1.58326 1.59503 1.61809 1.62104 1.66057 1.67081 1.68735 1.69568 1.73908 1.74630 1.76000 1.78148 1.79633 1.82642 1.86907 1.97273 2.01751 2.02182 2.03212 2.04348 2.07499 2.10288 2.13677 2.16138 2.17039 2.19182 2.21258 2.24500 2.26845 2.28149 2.30979 2.32936 2.37349 2.38495 2.41417 2.45284 2.47104 2.51503 2.58222 2.61450 2.64036 2.65746 2.67334 2.69801 2.71773 2.72964 2.79866 2.83083 2.85114 2.90067 3.04588 3.05793 3.08557 3.09168 3.10640 3.11456 3.11694 3.13353 3.14019 3.14058 3.14991 3.18443 3.19458 3.26490 3.29448 3.30411 3.30582 3.31098 3.32754 3.34564 3.47021 3.50150 3.62835 3.64764 3.68950 3.69526 3.74065 3.77287 3.79527 3.80897 3.81137 3.83375 3.83854 3.85384 3.85909 3.86222 3.87540 3.88145 3.89040 3.89598 3.91052 3.92598 3.93773 3.97701 4.08413 4.21535 4.22809 4.34932 4.63678 4.66245 4.94671 4.97070 4.98052 4.98873 4.99733 5.01078 5.17550 5.28496 5.34571 5.36171 5.38414 5.41178 5.46717 5.53797 5.60027 5.62239 5.62893 5.64056 5.65128 5.66167 5.70486 6.31310 6.34199 6.38603 6.42179 6.44931 6.48736 6.58259 6.61227 6.63939 14.53649 49.85786 49.86125 49.89759 49.90213 49.92016 49.92827 49.95494 66.83302 66.83690 66.84542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622296 0.418095 0.438787 0.347563 -0.792322 0.419867 -0.823518 0.478780 0.323051 0.320448 -0.540703 0.276662 -0.600514 0.277450 0.292050 -0.567967 0.358520 0.281902 -0.621205 0.272877 0.379506 0.958305 -0.470160 -0.328948 -0.476228 -0.00000 0.7953 0.8074 0.9672 1.4899 -65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5905 1.5936 7.1492 -8.7428 2.4820 -2.5502 -2.5905 -47.1941 -12.7391 -11.2749 21.5667 40.4237 11.5099 -8.5180 -9.5026 10.9453 3.5899 -1085.7953 -930.5113 -533.6431 -40.7216 -6.4355 117.5461 -6.4807 -10.3445 -4.9151 -349.0994 -327.2730 -298.4456 -5.1731 -14.0850 9.1041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0318921 RMSD=7.820e-09 PG=C01[X(B1F3H14O7)] 0 0.1555495193 2.5552436287 1.0849222297 0 0.9587086646 2.0275570565 1.4465242581 0 0.2506441106 2.4532037946 0.0589147391 0 2.4817029594 0.7775657598 0.8725056837 0 2.6944899079 0.426025221 -0.9355350562 0 2.3408297702 -0.5098467016 -1.0146374114 0 -1.6357061414 0.836137679 1.5114128864 0 -0.6584853361 1.9728465992 1.3256265615 0 3.5518265786 0.4439308185 -1.3723860257 0 -2.558334699 0.9347693295 1.7594750669 0 2.0409374793 0.9525571227 1.7302171066 0 1.5054194208 0.1599991298 1.8901951887 0 -0.6749675624 -2.042516236 -2.4977832689 0 -1.2459416258 -2.798902325 -2.6611657178 0 -1.1719463437 -1.4440177812 -1.915924096 0 0.4209131608 1.9658549593 -1.3690774648 0 1.280232803 1.4957909831 -1.4116880153 0 -0.2502007496 1.2666048497 -1.4405050693 0 1.5765292702 -1.9455627351 -0.9033065175 0 1.0467289159 -1.8748598797 -0.0948019498 0 0.907141741 -2.1092544917 -1.5991785813 0 -1.3823670859 -0.3975248605 0.7787641696 0 -0.0798873391 -0.8673693275 1.1440042258 0 -2.3480207808 -1.3551453878 0.9965888934 0 -1.317478843 -0.1097970882 -0.6472437277 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1555,2.5552,1.0849;.9587,2.0276,1.4465;.2506,2.4532,.0589;2.4817,.7776,.8725;2.6945,.426,-.9355;2.3408,-.5098,-1.0146;-1.6357,.8361,1.5114;-.6585,1.9728,1.3256;3.5518,.4439,-1.3724;-2.5583,.9348,1.7595;2.0409,.9526,1.7302;1.5054,.16,1.8902;-.675,-2.0425,-2.4978;-1.2459,-2.7989,-2.6612;-1.1719,-1.444,-1.9159;.4209,1.9659,-1.3691;1.2802,1.4958,-1.4117;-.2502,1.2666,-1.4405;1.5765,-1.9456,-.9033;1.0467,-1.8749,-.0948;.9071,-2.1093,-1.5992;-1.3824,-.3975,.7788;-.0799,-.8674,1.144;-2.348,-1.3551,.9966;-1.3175,-.1098,-.6472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 831.4019234459 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276280952 0.000000 1.026778 0.000000 1.035445 1.614927 0.000000 2.935345 2.052191 2.906427 0.000000 3.880984 3.354407 3.327276 1.854149 0.000000 4.310264 3.795523 3.781674 2.288796 1.003588 0.000000 2.519090 2.855640 2.878015 4.167096 4.990626 4.899535 0.000000 1.029455 1.622629 1.631508 3.390398 4.329890 4.542741 1.510491 0.000000 4.693688 4.144682 4.121117 2.509186 0.962385 1.582463 5.948161 5.229109 0.000000 3.232047 3.696176 3.617722 5.119903 5.925712 5.812437 0.960472 2.207998 6.883571 0.000000 2.557283 1.551556 2.872341 0.980084 2.794745 3.124546 3.684988 2.914029 3.488213 4.599400 0.000000 2.864927 1.995873 3.191682 1.539549 3.077241 3.095910 3.235322 2.878826 3.861714 4.139016 0.969804 0.000000 5.887693 5.898471 5.254042 5.410756 4.459547 3.693756 5.028252 5.544535 5.031374 5.525898 5.850008 5.372105 0.000000 6.683130 6.710314 6.101084 6.258857 5.376333 4.562429 5.547598 6.245735 5.932580 5.933359 6.645394 6.086047 0.961678 0.000000 5.173144 5.281816 4.594789 5.104892 4.405400 3.744942 4.142562 4.737748 5.116035 4.592304 5.418537 4.922164 0.971467 1.548087 0.000000 2.537698 2.867167 1.518441 3.268575 2.779961 3.152904 3.715262 2.902857 3.481219 4.441497 3.641000 3.880738 4.306039 5.210644 3.803088 0.000000 2.936054 2.924984 2.034543 2.678977 1.836095 2.303280 4.181191 3.388082 2.503616 5.010551 3.278009 3.568961 4.185932 5.136842 3.861336 0.980411 0.000000 2.864089 3.221094 1.976644 3.612821 3.103671 3.170265 3.289186 2.883914 3.890610 3.959479 3.924464 3.924327 3.499792 4.360030 2.902260 0.971826 1.547767 0.000000 5.121474 4.657154 4.693931 3.374652 2.622080 1.630285 4.887452 5.031636 3.135525 5.699458 3.943377 3.498871 2.760615 3.432870 2.971710 4.105068 3.491298 3.734106 0.000000 4.670307 4.196700 4.403353 3.167049 2.952291 2.093814 4.138223 4.441871 3.644794 4.932428 3.509050 2.879455 2.960856 3.563203 2.902521 4.094693 3.626293 3.655372 0.969209 0.000000 5.433860 5.137331 4.898601 4.113660 3.172173 2.226040 4.981685 5.260154 3.683008 5.705801 4.663160 4.205137 1.820718 2.497839 2.205782 4.110460 3.629146 3.572261 0.979343 1.528913 0.000000 3.343316 3.436213 3.363267 4.039884 4.498646 4.134138 1.457010 2.538055 5.448097 2.029705 3.800921 3.144109 3.733922 4.197421 2.898408 3.667507 3.933467 2.996045 3.739098 2.974247 3.718398 0.000000 3.431210 3.090437 3.508971 3.056349 3.700611 3.263040 2.336129 2.904236 4.608804 3.125573 2.855464 2.031129 3.872687 4.423779 3.299739 3.820149 3.737113 3.355971 2.845645 1.954211 3.168842 1.431994 0.000000 4.644008 4.751797 4.704871 5.281106 5.686175 5.171545 2.360965 3.746775 6.607338 2.422795 5.012650 4.235941 3.934746 4.083893 3.142257 4.928734 5.204984 4.148958 4.400033 3.603549 4.231167 1.377306 2.324669 0.000000 3.503235 3.759412 3.086526 4.186984 4.057846 3.698410 2.378205 2.943449 4.954047 2.902264 4.249691 3.805278 2.751858 3.360400 1.846855 2.802032 3.148078 1.913852 3.436697 3.001686 3.138940 1.456192 2.305237 2.305449 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2101,-1.4716,.7307;2.4347,-.9804,-.1425;1.9057,-.7065,1.3585;2.3238,.8527,-1.0584;1.6914,2.2898,-.0721;.7686,2.4164,-.4459;-.0407,-2.3885,.068;1.3445,-1.9859,.5159;2.1196,3.1517,-.074;-.4789,-3.2117,.2976;2.4162,-.0635,-1.394;1.5506,-.2645,-1.7824;-2.6568,1.8409,.8109;-3.6099,1.8133,.6858;-2.3708,.9223,.9455;1.2556,.5009,2.0107;1.443,1.2732,1.4365;.307,.3261,1.8925;-.7205,2.3083,-1.1006;-.7736,1.3986,-1.4307;-1.4566,2.3589,-.4566;-.9826,-1.3234,-.2504;-.4012,-.5138,-1.2785;-2.2218,-1.7994,-.6177;-1.1367,-.4511,.9053; 0.7314679 0.6731259 0.4897024 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.23D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037322218252 -860.075517574547 -0.038195356295 -860.075712540524 -0.000194965976 -860.076016623217 -0.000304082693 -860.076032510793 -0.000015887576 -860.076033817015 -0.000001306222 -860.076033911340 -0.000000094325 -860.076033924701 -0.000000013361 -860.076033924766 -0.000000000065 -860.076033924891 -0.000000000125 -860.076033925 10 8.572728856818e+02 -3.702867198280e+03 1.154143983322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1709.900S Tue Apr 25 01:29:27 2023 -24.65490 -24.65481 -24.63923 -19.19810 -19.15611 -19.15577 -19.15415 -19.14209 -19.14202 -19.13172 -6.85702 -1.20321 -1.16281 -1.15776 -1.10618 -1.05054 -1.04510 -1.03651 -1.03150 -1.02549 -1.01482 -0.59937 -0.59235 -0.59019 -0.57222 -0.56280 -0.56128 -0.55665 -0.53646 -0.53288 -0.50742 -0.50348 -0.46995 -0.45780 -0.44119 -0.43316 -0.42771 -0.42664 -0.42108 -0.41045 -0.40014 -0.39761 -0.38848 -0.37639 -0.36947 -0.35548 -0.35225 -0.35146 -0.34060 -0.33501 -0.33119 -0.01945 0.00248 0.00994 0.02902 0.03985 0.06809 0.07001 0.07591 0.08925 0.09372 0.10616 0.11672 0.12422 0.13148 0.13296 0.13757 0.14735 0.14952 0.15918 0.16285 0.17286 0.17724 0.18168 0.18759 0.19718 0.20017 0.20340 0.20447 0.21701 0.21969 0.22402 0.22701 0.23645 0.23932 0.24705 0.24909 0.25073 0.25835 0.26333 0.27207 0.28217 0.28719 0.28952 0.29403 0.29658 0.30818 0.31950 0.32602 0.33480 0.33819 0.34233 0.37797 0.38572 0.39420 0.39605 0.40600 0.41739 0.42269 0.43629 0.45845 0.46557 0.46726 0.47802 0.48089 0.48576 0.49035 0.50293 0.50648 0.51731 0.52044 0.52303 0.53161 0.54013 0.55526 0.56321 0.57792 0.58309 0.58959 0.59296 0.60870 0.62402 0.62656 0.63502 0.63962 0.65500 0.67164 0.67472 0.69749 0.70524 0.71767 0.72237 0.73748 0.77026 0.77433 0.79321 0.80652 0.81290 0.82365 0.83100 0.83627 0.84522 0.86252 0.86869 0.88424 0.89399 0.90283 0.90685 0.91247 0.92283 0.92761 0.93059 0.94159 0.95268 0.95625 0.96228 0.96845 0.98266 0.99656 0.99836 1.00231 1.02019 1.03192 1.03643 1.04926 1.05569 1.06028 1.06906 1.07605 1.08492 1.09054 1.09822 1.11238 1.11917 1.12838 1.14413 1.14980 1.16247 1.16745 1.17725 1.18372 1.19878 1.20807 1.21368 1.22035 1.24462 1.25150 1.25686 1.27855 1.28607 1.29306 1.29991 1.30734 1.31880 1.33072 1.33702 1.35024 1.36202 1.36618 1.36797 1.37950 1.38785 1.39923 1.40284 1.41390 1.41983 1.42386 1.42675 1.44017 1.46690 1.47827 1.48370 1.50094 1.50448 1.51374 1.52645 1.53176 1.54468 1.55301 1.57244 1.59225 1.59349 1.60669 1.61960 1.63956 1.64779 1.65334 1.66198 1.67607 1.70137 1.70619 1.71822 1.73383 1.76832 1.77263 1.80980 1.82733 1.83716 1.85155 1.87137 1.87984 1.88749 1.89368 1.92933 1.96231 1.97526 2.00610 2.03981 2.06469 2.07691 2.09458 2.13927 2.14678 2.17588 2.19506 2.21442 2.22261 2.24366 2.25852 2.27553 2.30362 2.32794 2.37928 2.50183 2.53680 2.59146 2.63644 2.68300 2.69928 2.70441 2.71907 2.74021 2.75171 2.75543 2.76520 2.78141 2.82826 2.86223 2.87150 2.88425 2.93397 2.98567 3.00037 3.02568 3.05896 3.09859 3.13828 3.17244 3.18759 3.21027 3.23286 3.24722 3.26505 3.27131 3.28785 3.29492 3.32121 3.33540 3.36791 3.36851 3.38231 3.39068 3.40270 3.40793 3.42512 3.44097 3.44614 3.44806 3.45708 3.47177 3.48208 3.48770 3.51274 3.51936 3.52275 3.54546 3.55296 3.57218 3.59165 3.62420 3.68058 3.74229 3.81358 3.83997 3.84574 3.87550 3.90322 3.92279 3.99459 4.00522 4.03152 4.03933 4.07065 4.12072 4.13082 4.14762 4.16854 4.17447 4.18028 4.20611 4.22432 4.24189 4.26164 4.27768 4.29463 4.31771 4.32394 4.34428 4.35277 4.37089 4.59677 4.62021 4.62856 4.63145 4.64639 4.66269 4.67664 4.68770 4.69781 4.70571 4.71768 4.74416 4.74536 4.76745 4.77478 4.80797 4.82341 4.83560 4.84584 4.85763 4.87201 4.89753 4.90407 4.92607 4.93297 4.96777 4.97503 5.00185 5.01002 5.03427 5.04143 5.06176 5.08870 5.09944 5.11292 5.11893 5.12536 5.13984 5.15198 5.15373 5.17978 5.21125 5.22606 5.23334 5.23890 5.24738 5.26052 5.26696 5.28652 5.29256 5.31765 5.32671 5.33260 5.34575 5.35031 5.35761 5.38146 5.40542 5.41455 5.41939 5.44172 5.44363 5.45713 5.47283 5.49611 5.50406 5.51713 5.53431 5.55666 5.56218 5.57040 5.57981 5.59549 5.59629 5.60504 5.62413 5.64396 5.68297 5.71376 5.73785 5.75084 5.76469 5.77836 5.80065 5.84826 5.85593 5.86239 5.89442 5.94394 6.13055 6.42099 6.48460 6.49988 6.51988 6.58955 6.60064 6.64637 6.65139 6.65996 6.66640 6.67275 6.70439 6.71225 6.72066 6.73118 6.73696 6.80283 6.85644 6.86862 6.88791 6.90750 6.92632 6.94502 6.97090 6.97782 6.99543 7.01356 7.04607 7.04840 7.06852 7.08017 7.09587 7.11185 7.12446 7.17330 7.21348 7.32394 7.37322 7.39997 7.44693 7.46284 7.67796 8.00933 8.06959 14.34190 14.34577 14.35567 14.37107 14.37949 14.38159 14.38501 14.39718 14.40398 14.41107 14.41762 14.42684 14.43086 14.43371 14.43687 14.44330 14.45579 14.46219 14.46349 14.48108 14.55302 14.64543 14.65565 14.65954 14.66519 14.67409 14.67789 14.83990 14.85779 14.96652 15.01001 15.04373 15.05136 15.06687 15.08369 16.01903 19.34825 19.35075 19.36803 19.37575 19.38952 19.40032 19.41967 19.43643 19.45327 19.52427 19.53947 19.57231 19.58026 19.62269 19.65921 49.98293 49.99996 50.02139 50.02737 50.04180 50.06792 50.16000 66.97393 67.05654 67.09338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.706933 0.466475 0.509651 0.341944 -0.767282 0.497168 -0.891778 0.545187 0.278186 0.247198 -0.583067 0.273556 -0.603727 0.240186 0.337719 -0.645048 0.353173 0.311084 -0.674315 0.285114 0.384508 1.125328 -0.409460 -0.418361 -0.496506 -0.00000 1.0451 0.8659 0.9960 1.6835 -64.6370 -59.3855 -74.7093 1.9904 -2.4254 -2.4827 1.6069 6.8584 -8.4654 1.9904 -2.4254 -2.4827 -42.8045 -10.7570 -10.3594 20.8681 39.3024 11.2245 -7.3631 -9.1604 10.6326 3.3987 -1078.8769 -927.3836 -527.3818 -42.6784 -6.9371 111.4226 -6.9822 -8.4167 -4.4164 -345.8803 -322.9558 -295.8966 -4.5355 -13.7928 8.1405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0760339 RMSD=3.107e-09 Dipole=0.3438561,0.418167,-0.3815484 Quadrupole=5.0179539,-2.6059156,-2.4120383,0.0214652,-2.5951461,4.0913425 PG=C01 [X(B1F3H14O7)] 0 0.1555495193 2.5552436287 1.0849222297 0 0.9587086646 2.0275570565 1.4465242581 0 0.2506441106 2.4532037946 0.0589147391 0 2.4817029594 0.7775657598 0.8725056837 0 2.6944899079 0.426025221 -0.9355350562 0 2.3408297702 -0.5098467016 -1.0146374114 0 -1.6357061414 0.836137679 1.5114128864 0 -0.6584853361 1.9728465992 1.3256265615 0 3.5518265786 0.4439308185 -1.3723860257 0 -2.558334699 0.9347693295 1.7594750669 0 2.0409374793 0.9525571227 1.7302171066 0 1.5054194208 0.1599991298 1.8901951887 0 -0.6749675624 -2.042516236 -2.4977832689 0 -1.2459416258 -2.798902325 -2.6611657178 0 -1.1719463437 -1.4440177812 -1.915924096 0 0.4209131608 1.9658549593 -1.3690774648 0 1.280232803 1.4957909831 -1.4116880153 0 -0.2502007496 1.2666048497 -1.4405050693 0 1.5765292702 -1.9455627351 -0.9033065175 0 1.0467289159 -1.8748598797 -0.0948019498 0 0.907141741 -2.1092544917 -1.5991785813 0 -1.3823670859 -0.3975248605 0.7787641696 0 -0.0798873391 -0.8673693275 1.1440042258 0 -2.3480207808 -1.3551453878 0.9965888934 0 -1.317478843 -0.1097970882 -0.6472437277