Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization 3Agua-BF3/ CONF2 gas EM64L-G16RevC.01 3-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq scrf=(smd,Solvent=Water) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1794,-.9902,.592;.7163,-2.2197,.9559;-.377,-1.0391,-.6941;-.7668,-.5591,1.5225;1.331,.0114,.5238;1.1012,.9689,.1168;1.7737,.1437,1.3766;1.3795,2.5604,-1.0709;-1.5494,1.5494,-1.6958;-1.5287,.6342,-1.3722;-2.3504,1.9267,-1.3417;.7346,2.2496,-.4075;-.1154,2.1073,-.9041; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5082394/Gau-19891.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5082394/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq scrf=(smd,Sol 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 3Agua-BF3/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 8 9 9 9 12 2 3 4 5 6 7 12 12 10 11 13 13 1.39 1.4021 1.3954 1.5277 1.0655 0.9699 1.4316 0.976 0.971 0.9535 1.7304 0.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 10 10 11 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 11 13 13 8 13 13 111.2621 111.138 107.483 110.6889 106.3223 109.7733 116.3397 113.2211 108.1587 105.4925 97.6839 113.4936 111.3817 105.8843 105.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 5 9 5 9 6 13 6 13 12 12 12 12 10 1 10 1 -1 -1 -2 -2 178.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.579 178.0473 177.7097 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 10 10 11 11 1 1 1 1 1 1 5 5 5 5 9 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 12 12 6 7 6 7 6 7 8 13 8 13 6 8 6 8 171.2483 -62.5364 52.0126 178.228 -67.7543 58.4611 -133.4211 -18.8631 98.6915 -146.7505 5.0049 121.271 114.1615 -129.5725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 197 A 190 A 300 197 352.1145191787 13 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= 190 RedAO= T EigKep= 3.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 21 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00265 0.00499 0.01334 0.01729 0.02368 0.02911 0.03636 0.04638 0.06041 0.06613 0.07541 0.10240 0.11222 0.12142 0.13376 0.13661 0.14807 0.17036 0.25199 0.25351 0.27540 0.33141 0.37834 0.44763 0.46526 0.47135 0.47918 0.52143 0.53623 0.55757 0.56853 0.67602 -2.42122344e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.62762 2.65501 2.63757 2.88095 2.00542 1.83175 2.69800 1.82647 1.83423 1.82524 3.27483 1.87194 1.94696 1.94524 1.87540 1.92644 1.84930 1.91723 2.01588 1.98103 1.89997 1.83296 1.69993 1.95383 1.93353 1.81176 1.85316 3.07530 2.92034 3.12111 3.10951 -3.11318 -0.90137 1.08665 -2.98473 -0.99422 1.21758 -2.45316 -0.47727 1.58424 -2.72305 0.02660 2.02663 1.90541 -2.37774 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00002 -0.00028 0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00008 -0.00013 0.00006 -0.00004 0.00012 -0.00037 0.00016 -0.00005 -0.00006 -0.00002 0.00018 0.00004 0.00004 -0.00018 -0.00014 -0.00019 -0.00015 -0.00022 -0.00019 0.00053 0.00049 0.00059 0.00055 -0.00045 -0.00027 -0.00049 -0.00031 -0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00006 0.00007 -0.00003 0.00003 -0.00024 -0.00018 -0.00014 -0.00018 0.00003 0.00007 0.00006 -0.00000 0.00014 -0.00013 -0.00005 -0.00012 -0.00005 -0.00011 -0.00004 -0.00008 -0.00019 -0.00020 -0.00031 0.00005 -0.00014 -0.00006 -0.00026 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00032 0.00005 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00013 -0.00005 0.00003 -0.00001 -0.00012 -0.00056 0.00002 -0.00023 -0.00002 0.00005 0.00024 0.00003 0.00018 -0.00030 -0.00019 -0.00031 -0.00020 -0.00033 -0.00022 0.00045 0.00031 0.00038 0.00024 -0.00040 -0.00041 -0.00055 -0.00056 2.62763 2.65499 2.63757 2.88093 2.00540 1.83175 2.69801 1.82647 1.83423 1.82526 3.27451 1.87198 1.94697 1.94524 1.87537 1.92646 1.84931 1.91722 2.01601 1.98098 1.89999 1.83295 1.69980 1.95328 1.93356 1.81153 1.85313 3.07535 2.92059 3.12114 3.10969 -3.11348 -0.90156 1.08634 -2.98493 -0.99456 1.21736 -2.45271 -0.47696 1.58462 -2.72281 0.02620 2.02622 1.90487 -2.37830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001395 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.091835e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 8 9 9 9 12 2 3 4 5 6 7 12 12 10 11 13 13 1.3905 1.405 1.3957 1.5245 1.0612 0.9693 1.4277 0.9665 0.9706 0.9659 1.733 0.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 10 10 11 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 11 13 13 8 13 13 111.5528 111.4543 107.4527 110.3771 105.9569 109.849 115.5014 113.5046 108.86 105.0208 97.3985 111.9463 110.7833 103.8064 106.1781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 5 9 5 6 13 6 12 12 12 10 1 10 -1 -1 -2 176.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3234 178.8264 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 4 4 1 1 7 7 10 10 11 1 1 1 1 1 1 5 5 5 5 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 12 6 7 6 7 6 7 8 13 8 13 6 8 6 -178.3721 -51.6447 62.2603 -171.0124 -56.9649 69.7625 -140.5556 -27.3453 90.7702 -156.0194 1.5242 116.1173 109.1722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0110633502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1794,-.9902,.592;.7163,-2.2197,.9559;-.377,-1.039,-.6941;-.7668,-.559,1.5225;1.331,.0114,.5238;1.1012,.9689,.1168;1.7737,.1437,1.3766;1.3795,2.5604,-1.0709;-1.5494,1.5494,-1.6958;-1.5287,.6342,-1.3722;-2.3504,1.9267,-1.3418;.7346,2.2496,-.4075;-.1154,2.1073,-.9041; 0.000000 1.390007 0.000000 1.402138 2.304701 0.000000 1.395424 2.297447 2.301237 0.000000 1.527739 2.354154 2.346063 2.392403 0.000000 2.216724 3.319534 2.621975 2.792921 1.065529 0.000000 2.107867 2.623083 3.211249 2.639944 0.969887 1.649296 0.000000 4.100334 5.234231 4.022900 4.589527 3.007204 2.005245 3.462098 0.000000 3.830490 5.135251 3.012978 3.926277 3.948293 3.263199 4.739032 3.160885 0.000000 3.068253 4.313245 2.141434 3.222326 3.487169 3.040650 4.324544 3.501255 0.971000 0.000000 4.318278 5.645849 3.620642 4.109799 4.549846 3.867586 5.251278 3.792999 0.953525 1.531886 0.000000 3.435699 4.672669 3.483287 3.723974 2.496582 1.431635 2.949168 0.976007 2.714163 2.943244 3.239447 0.000000 3.452543 4.782681 3.164193 3.663649 2.919601 1.954090 3.553301 1.570967 1.730419 2.094399 2.284533 0.994683 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.1254,-.1237,.0043;2.4537,-.0856,-.4034;.3781,-1.014,-.7799;1.0232,-.4526,1.3565;.5314,1.2631,-.2365;-.5223,1.355,-.1077;.9615,1.9591,.2845;-2.3807,1.9095,-.6177;-2.5488,-1.2026,-.0903;-1.6216,-1.4792,-.1713;-2.8671,-1.6097,.711;-1.9353,1.4338,.1089;-2.2702,.4983,.0637; 2.9489884 1.2871647 1.0976632 -24.65505 -24.65150 -24.65013 -19.18475 -19.14736 -19.13980 -6.87500 -1.21143 -1.16791 -1.16514 -1.07832 -1.03660 -1.02235 -0.59920 -0.59201 -0.55385 -0.54255 -0.53732 -0.51385 -0.50533 -0.44661 -0.43092 -0.42290 -0.41601 -0.40623 -0.40178 -0.39282 -0.37819 -0.37213 -0.34791 -0.33730 -0.00526 0.02253 0.02940 0.03737 0.07748 0.08633 0.12088 0.13189 0.13805 0.14937 0.15235 0.16682 0.17315 0.18455 0.19712 0.20694 0.21945 0.23031 0.23280 0.24597 0.25319 0.25783 0.26325 0.27473 0.27853 0.29184 0.29655 0.31233 0.32073 0.33081 0.34690 0.35265 0.36461 0.37936 0.41333 0.45674 0.46769 0.47455 0.48077 0.50289 0.51306 0.52285 0.53863 0.55583 0.57144 0.61984 0.65130 0.73341 0.89406 0.93157 0.93393 0.94880 0.97380 0.98830 1.00633 1.05454 1.07322 1.07685 1.13355 1.21704 1.24044 1.24564 1.28026 1.30267 1.31698 1.32658 1.34312 1.35641 1.35980 1.37013 1.37817 1.38273 1.41720 1.42761 1.45048 1.45159 1.47832 1.50994 1.53784 1.60149 1.62909 1.69997 1.74408 1.74829 1.81056 1.90832 1.95352 1.97622 1.98969 2.01083 2.03071 2.06696 2.11682 2.24417 2.26966 2.29893 2.35224 2.36485 2.57000 2.59256 2.62987 2.65880 2.72193 2.82375 3.07797 3.09279 3.14033 3.17382 3.22451 3.24840 3.28027 3.31894 3.41687 3.56812 3.68034 3.76086 3.76777 3.78991 3.79484 3.80378 3.82086 3.82508 3.86555 3.87156 3.87657 3.90206 3.95852 3.96653 4.07979 4.24542 4.25678 4.36617 4.62628 4.63912 4.97090 4.97781 5.03858 5.30865 5.37419 5.44813 5.60089 5.63098 5.73969 6.27587 6.28125 6.30642 6.35193 6.37643 6.41618 6.42103 6.56229 6.58651 14.51938 49.84650 49.86917 49.91394 66.81145 66.81783 66.82579 1-A. -5.7343 4.3008 0.6849 7.2006 -42.9808 -30.4841 -44.7265 3.5640 -0.1621 -4.4676 -3.5837 8.9130 -5.3293 3.5640 -0.1621 -4.4676 -34.9533 14.1660 -2.8309 -6.0067 8.0560 9.9900 -6.6890 1.6915 2.9867 19.6342 -750.6956 -230.5794 -130.4572 -7.3317 -15.9497 10.6359 -16.1821 -5.4877 -3.0577 -130.2885 -138.9673 -66.2524 -43.8896 6.3445 3.7628 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; 0.000000 1.390475 0.000000 1.404969 2.311424 0.000000 1.395740 2.302432 2.299487 0.000000 1.524534 2.351419 2.340049 2.391084 0.000000 2.200791 3.312032 2.672746 2.701592 1.061221 0.000000 2.107730 2.550802 3.203873 2.719318 0.969323 1.652520 0.000000 4.075316 5.246742 4.095811 4.428798 2.985817 1.987925 3.437434 0.000000 3.643547 4.963396 2.875762 3.667793 3.804095 3.183345 4.658368 3.173151 0.000000 2.864711 4.115077 1.953146 3.033125 3.297152 2.930378 4.197772 3.473995 0.970631 0.000000 4.028048 5.348616 3.390225 3.716916 4.360705 3.751092 5.140356 3.806229 0.965876 1.536551 0.000000 3.392145 4.646757 3.536009 3.549136 2.487481 1.427719 2.970026 0.966527 2.707823 2.920021 3.214628 0.000000 3.372211 4.722606 3.175610 3.467248 2.865303 1.922149 3.548480 1.564916 1.732966 2.092486 2.277550 0.990587 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0836,-.1053,.0137;2.4411,-.055,-.2831;.417,-1.0554,-.7779;.8665,-.3629,1.3682;.4838,1.2458,-.3589;-.5522,1.3569,-.1577;.9597,1.9988,.0233;-2.4258,1.8852,-.561;-2.3718,-1.2546,-.1052;-1.4361,-1.4339,-.2905;-2.5478,-1.6902,.7387;-1.9492,1.4094,.1323;-2.2396,.4645,.0684; 2.9353928 1.3670202 1.1542157 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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= 190 RedAO= T EigKep= 3.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 -2.25605358e+00 1.69204687e+00 2.69454545e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 -0.001145842 0.000439666 -0.001946670 0.000959057 -0.000951589 0.000801197 0.000191367 0.002043188 0.000225528 -0.000287322 0.000649633 0.000597124 -0.000976847 0.002231684 -0.001257297 -0.000285425 -0.001702160 0.001031245 0.000365346 -0.000210249 -0.000193228 -0.005547613 -0.003190341 0.006237863 0.011332642 -0.007204980 -0.003566940 0.000250696 0.001181933 -0.000883986 -0.010769671 0.004737516 0.005014833 0.002863092 0.001617220 -0.007610586 0.003050519 0.000358476 0.001550917 0.011332642 0.003734732 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.139314091431 -554.139314531255 -0.000000439825 -554.139314531681 -0.000000000426 -554.139314536325 -0.000000004644 -554.139314536416 -0.000000000091 -554.139314536414 0.000000000002 -554.139314536 6 5.523906825484e+02 -2.028438994711e+03 5.659911915162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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) PT5703.100S Wed May 3 11:52:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.933872 -0.413006 -0.436552 -0.399793 -0.699756 0.602825 0.356336 0.342724 -0.649752 0.331403 0.326873 -0.748863 0.453690 -0.00000 -24.65825 -24.65330 -24.65080 -19.18495 -19.14651 -19.13765 -6.87666 -1.21311 -1.17062 -1.16619 -1.07995 -1.03661 -1.02058 -0.60135 -0.59446 -0.55394 -0.54426 -0.53686 -0.51395 -0.50707 -0.44663 -0.43347 -0.42445 -0.41517 -0.40723 -0.40461 -0.39279 -0.37985 -0.37293 -0.34855 -0.33485 -0.00476 0.02281 0.02963 0.03761 0.07889 0.08964 0.12023 0.13332 0.13837 0.14793 0.15505 0.17068 0.17755 0.18667 0.19777 0.20640 0.22233 0.23088 0.23499 0.24666 0.25320 0.25751 0.26776 0.26949 0.27937 0.29318 0.29813 0.31084 0.32815 0.33063 0.34093 0.35423 0.36870 0.38419 0.41605 0.46650 0.47243 0.47814 0.48908 0.50637 0.52077 0.52336 0.53828 0.55108 0.57118 0.61731 0.65276 0.72605 0.89500 0.93240 0.94105 0.95247 0.96900 0.98429 1.01570 1.06266 1.07408 1.07768 1.12870 1.22138 1.23300 1.24139 1.27674 1.29995 1.31983 1.33104 1.33808 1.35782 1.36443 1.37577 1.38526 1.39285 1.41569 1.42894 1.44172 1.44931 1.48407 1.52357 1.55436 1.61621 1.64013 1.70224 1.74231 1.75872 1.82332 1.89687 1.94953 1.96915 2.00282 2.00971 2.03311 2.06904 2.17113 2.24410 2.27848 2.30026 2.36841 2.38509 2.58386 2.60539 2.64520 2.68467 2.72083 2.82908 3.07560 3.09651 3.13616 3.17740 3.23392 3.24040 3.29209 3.31592 3.41479 3.56946 3.68317 3.76518 3.76770 3.78948 3.79393 3.80460 3.82324 3.82863 3.86987 3.87187 3.87605 3.90997 3.95652 3.96779 4.07561 4.24268 4.25516 4.36284 4.62484 4.63842 4.97688 4.98836 5.04102 5.31130 5.37546 5.45205 5.60560 5.63667 5.74918 6.27780 6.27951 6.31213 6.35037 6.38176 6.42498 6.43610 6.56243 6.60434 14.51588 49.85015 49.87045 49.91874 66.80983 66.81839 66.82697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.920969 -0.403761 -0.428880 -0.396124 -0.701631 0.599231 0.364952 0.341697 -0.653422 0.330148 0.321662 -0.743893 0.449052 -0.00000 -1.97932534e+00 1.78755403e+00 -1.77278360e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0309 4.5435 -0.0045 6.7789 -44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158 -4.3260 9.5394 -5.2134 2.3590 -0.1180 -5.5158 -27.8498 17.0609 -2.7038 -3.5974 12.5448 5.8825 -5.8062 -0.0306 1.9838 17.4206 -720.0981 -228.3296 -131.8013 -24.9608 -6.7054 8.4813 -21.3421 -4.8654 -3.3463 -127.2009 -130.6412 -67.4861 -41.7307 3.6629 3.7438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1393145 4.33E-9 3.542E-5 8.0289333,-3.9111609,-4.1177724,2.1650626,2.0594829,-0.6692416 C01 [X(B1F3H6O3)] 1.1050035 2.3965032 -0.3857734 -0.000003889 0.000021541 0.000048074 -0.000024861 0.000022341 0.000061698 -0.000049676 -0.000001660 0.000047715 0.000019493 0.000065491 0.000047303 -0.000007126 -0.000025411 -0.000011826 0.000017353 -0.000013018 -0.000043550 0.000028408 0.000013566 -0.000032403 0.000032566 -0.000053228 -0.000093263 -0.000045779 -0.000011578 0.000001838 -0.000017058 -0.000011161 0.000039918 0.000016347 0.000026082 0.000026303 0.000022839 -0.000006927 -0.000056999 0.000011382 -0.000026037 -0.000034808 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization 3Agua-BF3/ CONF2 gas EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; Optimization 3Agua-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 8 9 9 9 12 2 3 4 5 6 7 12 12 10 11 13 13 1.3905 1.405 1.3957 1.5245 1.0612 0.9693 1.4277 0.9665 0.9706 0.9659 1.733 0.9906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 10 10 11 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 11 13 13 8 13 13 111.5528 111.4543 107.4527 110.3771 105.9569 109.849 115.5014 113.5046 108.86 105.0208 97.3985 111.9463 110.7833 103.8064 106.1781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 5 9 5 9 6 13 6 13 12 12 12 12 10 1 10 1 -1 -1 -2 -2 176.2018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3234 178.8264 178.162 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 10 10 11 11 1 1 1 1 1 1 5 5 5 5 9 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 12 12 6 7 6 7 6 7 8 13 8 13 6 8 6 8 -178.3721 -51.6447 62.2603 -171.0124 -56.9649 69.7625 -140.5556 -27.3453 90.7702 -156.0194 1.5242 116.1173 109.1722 -136.2347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00238 0.00462 0.00953 0.01087 0.01103 0.01330 0.01613 0.02603 0.02810 0.04023 0.04356 0.05315 0.07055 0.07868 0.08330 0.08823 0.09557 0.10409 0.12849 0.17969 0.19184 0.27701 0.28748 0.29710 0.32927 0.40301 0.43979 0.49606 0.51327 0.52189 0.52445 0.55445 Angle between quadratic step and forces= 58.97 degrees. 1 2 0.00068239 0.00000082 0.00000093 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.62762 2.65501 2.63757 2.88095 2.00542 1.83175 2.69800 1.82647 1.83423 1.82524 3.27483 1.87194 1.94696 1.94524 1.87540 1.92644 1.84930 1.91723 2.01588 1.98103 1.89997 1.83296 1.69993 1.95383 1.93353 1.81176 1.85316 3.07530 2.92034 3.12111 3.10951 -3.11318 -0.90137 1.08665 -2.98473 -0.99422 1.21758 -2.45316 -0.47727 1.58424 -2.72305 0.02660 2.02663 1.90541 -2.37774 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00000 -0.00009 0.00005 -0.00000 -0.00007 0.00002 0.00003 -0.00002 0.00029 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00005 0.00003 0.00004 0.00012 -0.00011 0.00000 -0.00077 -0.00215 -0.00045 -0.00021 0.00000 0.00014 0.00013 0.00000 0.00048 -0.00046 -0.00048 -0.00044 -0.00046 -0.00040 -0.00042 0.00016 -0.00011 0.00007 -0.00021 -0.00030 -0.00080 -0.00107 -0.00157 -0.00001 0.00008 -0.00000 -0.00009 0.00005 -0.00000 -0.00007 0.00002 0.00003 -0.00002 0.00029 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00005 0.00003 0.00004 0.00012 -0.00011 0.00000 -0.00077 -0.00215 -0.00045 -0.00021 0.00000 0.00014 0.00012 0.00000 0.00048 -0.00046 -0.00048 -0.00044 -0.00046 -0.00040 -0.00042 0.00016 -0.00011 0.00007 -0.00021 -0.00030 -0.00080 -0.00107 -0.00157 2.62761 2.65508 2.63756 2.88086 2.00547 1.83175 2.69793 1.82649 1.83426 1.82522 3.27512 1.87195 1.94695 1.94526 1.87544 1.92642 1.84925 1.91726 2.01592 1.98115 1.89985 1.83296 1.69915 1.95168 1.93308 1.81155 1.85316 3.07545 2.92047 3.12111 3.10999 -3.11364 -0.90185 1.08621 -2.98518 -0.99463 1.21717 -2.45300 -0.47737 1.58431 -2.72326 0.02630 2.02583 1.90434 -2.37931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.003058 0.000683 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.226740e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 355.9212072718 13 13 13 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) -0.0114245687 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390475 0.000000 1.404969 2.311424 0.000000 1.395740 2.302432 2.299487 0.000000 1.524534 2.351419 2.340049 2.391084 0.000000 2.200791 3.312032 2.672746 2.701592 1.061221 0.000000 2.107730 2.550802 3.203873 2.719318 0.969323 1.652520 0.000000 4.075316 5.246742 4.095811 4.428798 2.985817 1.987925 3.437434 0.000000 3.643547 4.963396 2.875762 3.667793 3.804095 3.183345 4.658368 3.173151 0.000000 2.864711 4.115077 1.953146 3.033125 3.297152 2.930378 4.197772 3.473995 0.970631 0.000000 4.028048 5.348616 3.390225 3.716916 4.360705 3.751092 5.140356 3.806229 0.965876 1.536551 0.000000 3.392145 4.646757 3.536009 3.549136 2.487481 1.427719 2.970026 0.966527 2.707823 2.920021 3.214628 0.000000 3.372211 4.722606 3.175610 3.467248 2.865303 1.922149 3.548480 1.564916 1.732966 2.092486 2.277550 0.990587 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0836,-.1053,.0137;2.4411,-.055,-.2831;.417,-1.0554,-.7779;.8665,-.3629,1.3682;.4838,1.2458,-.3589;-.5522,1.3569,-.1577;.9597,1.9988,.0233;-2.4258,1.8852,-.561;-2.3718,-1.2546,-.1052;-1.4361,-1.4339,-.2905;-2.5478,-1.6902,.7387;-1.9492,1.4094,.1323;-2.2396,.4645,.0684; 2.9353928 1.3670202 1.1542157 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= 190 RedAO= T EigKep= 3.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.139314536420 -554.139314536 1 5.523906848801e+02 -2.028439005759e+03 5.659912002332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.83D+01 9.19D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.51D+00 1.69D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.33D-02 2.26D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 6.20D-05 1.13D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.06D-07 4.47D-05. 26 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 1.36D-10 1.62D-06. 5 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 1.41D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 226 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.822 0.816 48.429 -0.842 -0.282 44.132 49.274 1.048 45.924 -0.862 -0.418 43.117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1772.900S Wed May 3 11:55:55 2023 -24.65825 -24.65330 -24.65080 -19.18495 -19.14651 -19.13765 -6.87666 -1.21311 -1.17062 -1.16619 -1.07995 -1.03661 -1.02058 -0.60135 -0.59446 -0.55394 -0.54426 -0.53686 -0.51395 -0.50707 -0.44663 -0.43347 -0.42445 -0.41517 -0.40723 -0.40461 -0.39279 -0.37985 -0.37293 -0.34855 -0.33485 -0.00476 0.02281 0.02963 0.03761 0.07889 0.08964 0.12023 0.13332 0.13837 0.14793 0.15505 0.17068 0.17755 0.18667 0.19777 0.20640 0.22233 0.23088 0.23499 0.24666 0.25320 0.25751 0.26776 0.26949 0.27937 0.29318 0.29813 0.31084 0.32815 0.33063 0.34093 0.35423 0.36870 0.38419 0.41605 0.46650 0.47243 0.47814 0.48908 0.50637 0.52077 0.52336 0.53828 0.55108 0.57118 0.61731 0.65276 0.72605 0.89500 0.93240 0.94105 0.95247 0.96900 0.98429 1.01570 1.06266 1.07408 1.07768 1.12870 1.22138 1.23300 1.24139 1.27674 1.29995 1.31983 1.33104 1.33808 1.35782 1.36443 1.37577 1.38526 1.39285 1.41569 1.42894 1.44172 1.44931 1.48407 1.52357 1.55436 1.61621 1.64013 1.70224 1.74231 1.75872 1.82332 1.89687 1.94953 1.96915 2.00282 2.00971 2.03311 2.06904 2.17113 2.24410 2.27848 2.30026 2.36841 2.38509 2.58386 2.60539 2.64520 2.68467 2.72083 2.82908 3.07560 3.09651 3.13616 3.17740 3.23392 3.24040 3.29209 3.31592 3.41479 3.56946 3.68317 3.76518 3.76770 3.78948 3.79393 3.80460 3.82324 3.82863 3.86987 3.87187 3.87605 3.90997 3.95652 3.96779 4.07561 4.24268 4.25516 4.36284 4.62484 4.63842 4.97688 4.98836 5.04102 5.31130 5.37546 5.45205 5.60560 5.63667 5.74918 6.27780 6.27951 6.31213 6.35037 6.38176 6.42498 6.43610 6.56243 6.60434 14.51588 49.85015 49.87045 49.91874 66.80983 66.81839 66.82697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.920969 -0.403761 -0.428880 -0.396124 -0.701631 0.599231 0.364952 0.341697 -0.653422 0.330148 0.321662 -0.743893 0.449052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.920969 -0.403761 -0.428880 -0.396124 0.262551 -0.001612 0.046856 -0.00000 -1.97932529e+00 1.78755401e+00 -1.77263565e-03 5.18218756e+01 8.16463833e-01 4.84288466e+01 -8.42318318e-01 -2.82271082e-01 4.41323036e+01 -19.6959 -0.0011 -0.0010 0.0010 13.5647 27.7954 40.3192 49.3814 104.6497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7223 47.2147 104.5531 120.5492 214.8555 239.1462 261.9878 304.8756 320.1156 361.1569 380.7892 446.0080 456.5909 489.7307 511.7420 525.4288 545.4282 727.5853 871.2712 890.1595 955.0902 1049.9001 1094.7273 1314.4269 1592.6705 1607.5268 1743.6267 2040.2408 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -554.1393145 9.68E-10 3.542E-5 0.0858408 0.0965002 -554.0428143 -554.0418702 -554.0898072 8.0289337,-3.911161,-4.1177727,2.1650628,2.0594829,-0.669241 C01 [X(B1F3H6O3)] 1.1050034 2.3965032 -0.3857733 2.3346614 0.0834642 -0.0387592 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AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; Gaussian 16 3-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx scrf=(smd,Solvent=Water) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 3Agua-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 355.9212072718 13 13 13 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) -0.0114245687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390475 0.000000 1.404969 2.311424 0.000000 1.395740 2.302432 2.299487 0.000000 1.524534 2.351419 2.340049 2.391084 0.000000 2.200791 3.312032 2.672746 2.701592 1.061221 0.000000 2.107730 2.550802 3.203873 2.719318 0.969323 1.652520 0.000000 4.075316 5.246742 4.095811 4.428798 2.985817 1.987925 3.437434 0.000000 3.643547 4.963396 2.875762 3.667793 3.804095 3.183345 4.658368 3.173151 0.000000 2.864711 4.115077 1.953146 3.033125 3.297152 2.930378 4.197772 3.473995 0.970631 0.000000 4.028048 5.348616 3.390225 3.716916 4.360705 3.751092 5.140356 3.806229 0.965876 1.536551 0.000000 3.392145 4.646757 3.536009 3.549136 2.487481 1.427719 2.970026 0.966527 2.707823 2.920021 3.214628 0.000000 3.372211 4.722606 3.175610 3.467248 2.865303 1.922149 3.548480 1.564916 1.732966 2.092486 2.277550 0.990587 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0836,-.1053,.0137;2.4411,-.055,-.2831;.417,-1.0554,-.7779;.8665,-.3629,1.3682;.4838,1.2458,-.3589;-.5522,1.3569,-.1577;.9597,1.9988,.0233;-2.4258,1.8852,-.561;-2.3718,-1.2546,-.1052;-1.4361,-1.4339,-.2905;-2.5478,-1.6902,.7387;-1.9492,1.4094,.1323;-2.2396,.4645,.0684; 2.9353928 1.3670202 1.1542157 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= 190 RedAO= T EigKep= 3.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.139314536412 -554.139314536 1 5.523906814936e+02 -2.028439004398e+03 5.659912022581e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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. PT59.200S Wed May 3 11:56:03 2023 -24.65825 -24.65330 -24.65080 -19.18494 -19.14651 -19.13765 -6.87666 -1.21311 -1.17062 -1.16619 -1.07995 -1.03661 -1.02058 -0.60135 -0.59446 -0.55394 -0.54426 -0.53686 -0.51395 -0.50707 -0.44663 -0.43347 -0.42445 -0.41517 -0.40723 -0.40461 -0.39279 -0.37985 -0.37293 -0.34855 -0.33485 -0.00476 0.02281 0.02963 0.03761 0.07889 0.08964 0.12023 0.13332 0.13837 0.14793 0.15505 0.17068 0.17755 0.18667 0.19777 0.20640 0.22233 0.23088 0.23499 0.24666 0.25320 0.25751 0.26776 0.26949 0.27937 0.29318 0.29813 0.31084 0.32815 0.33063 0.34093 0.35423 0.36870 0.38419 0.41605 0.46650 0.47243 0.47814 0.48908 0.50637 0.52077 0.52336 0.53828 0.55108 0.57118 0.61731 0.65276 0.72605 0.89500 0.93240 0.94105 0.95247 0.96900 0.98429 1.01570 1.06266 1.07408 1.07768 1.12870 1.22138 1.23300 1.24139 1.27674 1.29995 1.31983 1.33104 1.33808 1.35782 1.36443 1.37577 1.38526 1.39285 1.41569 1.42894 1.44172 1.44931 1.48407 1.52357 1.55436 1.61621 1.64013 1.70224 1.74231 1.75872 1.82332 1.89687 1.94953 1.96915 2.00282 2.00971 2.03311 2.06904 2.17113 2.24410 2.27848 2.30026 2.36841 2.38509 2.58386 2.60539 2.64520 2.68467 2.72083 2.82908 3.07560 3.09651 3.13616 3.17740 3.23392 3.24040 3.29209 3.31592 3.41479 3.56946 3.68317 3.76518 3.76770 3.78948 3.79393 3.80460 3.82324 3.82863 3.86987 3.87187 3.87605 3.90997 3.95652 3.96779 4.07561 4.24268 4.25516 4.36284 4.62484 4.63842 4.97688 4.98836 5.04102 5.31130 5.37546 5.45205 5.60560 5.63667 5.74918 6.27780 6.27951 6.31213 6.35037 6.38176 6.42498 6.43610 6.56243 6.60434 14.51588 49.85015 49.87045 49.91874 66.80983 66.81839 66.82697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.920969 -0.403761 -0.428880 -0.396124 -0.701631 0.599231 0.364952 0.341697 -0.653421 0.330148 0.321662 -0.743894 0.449053 0.00000 -5.0309 4.5435 -0.0045 6.7789 -44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158 -4.3260 9.5394 -5.2134 2.3590 -0.1180 -5.5158 -27.8498 17.0609 -2.7038 -3.5974 12.5448 5.8825 -5.8062 -0.0306 1.9838 17.4206 -720.0981 -228.3296 -131.8013 -24.9608 -6.7054 8.4813 -21.3421 -4.8654 -3.3463 -127.2009 -130.6412 -67.4861 -41.7307 3.6629 3.7438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 03-May-2023 0 Wavefunction 3Agua-BF3/ CONF2gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1393145 RMSD=1.275e-09 Dipole=1.1050035,2.3965031,-0.3857736 Quadrupole=8.028933,-3.9111612,-4.1177718,2.1650624,2.059483,-0.6692421 PG=C01 [X(B1F3H6O3)] 0 0.1183950407 -0.9236379609 0.5654311812 0 0.5859644193 -2.1478896352 1.0301964671 0 -0.4295968673 -1.0359965085 -0.7233740221 0 -0.8132637545 -0.3665655538 1.4427979019 0 1.3209430486 0.0036084793 0.4301690277 0 1.1028361378 0.990455401 0.1065140925 0 1.865637839 0.0495735791 1.2306571426 0 1.3642596732 2.6374398052 -0.97558933 0 -1.5023133786 1.4619862941 -1.6611218504 0 -1.3702522477 0.5369201428 -1.3985622679 0 -2.323524884 1.7300379301 -1.2290604076 0 0.7173892196 2.2877268458 -0.3483462248 0 -0.1087612461 2.120027181 -0.8685527103 Gaussian 16 3-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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) scrf=(smd,Solvent=Water) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 3Agua-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 355.9212072718 13 13 13 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) -0.0114245687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390475 0.000000 1.404969 2.311424 0.000000 1.395740 2.302432 2.299487 0.000000 1.524534 2.351419 2.340049 2.391084 0.000000 2.200791 3.312032 2.672746 2.701592 1.061221 0.000000 2.107730 2.550802 3.203873 2.719318 0.969323 1.652520 0.000000 4.075316 5.246742 4.095811 4.428798 2.985817 1.987925 3.437434 0.000000 3.643547 4.963396 2.875762 3.667793 3.804095 3.183345 4.658368 3.173151 0.000000 2.864711 4.115077 1.953146 3.033125 3.297152 2.930378 4.197772 3.473995 0.970631 0.000000 4.028048 5.348616 3.390225 3.716916 4.360705 3.751092 5.140356 3.806229 0.965876 1.536551 0.000000 3.392145 4.646757 3.536009 3.549136 2.487481 1.427719 2.970026 0.966527 2.707823 2.920021 3.214628 0.000000 3.372211 4.722606 3.175610 3.467248 2.865303 1.922149 3.548480 1.564916 1.732966 2.092486 2.277550 0.990587 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0836,-.1053,.0137;2.4411,-.055,-.2831;.417,-1.0554,-.7779;.8665,-.3629,1.3682;.4838,1.2458,-.3589;-.5522,1.3569,-.1577;.9597,1.9988,.0233;-2.4258,1.8852,-.561;-2.3718,-1.2546,-.1052;-1.4361,-1.4339,-.2905;-2.5478,-1.6902,.7387;-1.9492,1.4094,.1323;-2.2396,.4645,.0684; 2.9353928 1.3670202 1.1542157 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= 190 RedAO= T EigKep= 3.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.139314536412 -554.139314536 1 5.523906814936e+02 -2.028439004398e+03 5.659912022581e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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 8.0513 153.99 0.0760 0.000 31 32 0.66243 31 33 -0.23225 -553.843433355 2 Singlet-A 8.4236 147.19 0.0605 0.000 30 32 0.68664 30 34 0.12563 3 Singlet-A 8.9498 138.53 0.0091 0.000 29 32 -0.16887 31 32 0.22928 31 33 0.61778 31 34 0.12224 4 Singlet-A 9.0415 137.13 0.0142 0.000 29 32 0.66197 30 33 -0.10861 31 33 0.16800 5 Singlet-A 9.2629 133.85 0.0094 0.000 28 32 -0.14797 31 33 -0.11817 31 34 0.65703 6 Singlet-A 9.2944 133.40 0.0001 0.000 28 32 0.67761 31 34 0.13384 7 Singlet-A 9.3565 132.51 0.0042 0.000 29 32 0.10920 30 33 0.66805 31 34 -0.10550 8 Singlet-A 9.4861 130.70 0.0003 0.000 31 35 0.69187 9 Singlet-A 9.5306 130.09 0.0193 0.000 27 32 0.13260 30 32 -0.12944 30 34 0.64940 30 36 0.14436 10 Singlet-A 9.6477 128.51 0.0110 0.000 27 32 0.65519 30 34 -0.12278 11 Singlet-A 9.8247 126.20 0.0035 0.000 30 34 0.10820 30 35 0.68590 12 Singlet-A 9.8939 125.31 0.0154 0.000 26 32 0.38713 29 33 0.53429 29 34 0.13235 13 Singlet-A 9.9530 124.57 0.0176 0.000 25 32 0.32155 26 32 0.46397 27 33 0.13988 28 33 0.13963 29 33 -0.26078 29 34 -0.20898 14 Singlet-A 10.0047 123.93 0.0432 0.000 25 32 0.49138 26 32 -0.25367 28 33 -0.14453 29 33 0.32051 29 34 -0.20600 15 Singlet-A 10.1471 122.19 0.0278 0.000 24 32 0.18389 26 32 -0.18408 28 33 0.61408 29 34 -0.13791 16 Singlet-A 10.1658 121.96 0.0688 0.000 24 32 0.29891 25 32 0.28592 27 33 0.17464 29 34 0.51272 17 Singlet-A 10.2779 120.63 0.0023 0.000 28 34 0.68564 18 Singlet-A 10.2921 120.47 0.0744 0.000 24 32 0.51840 25 32 -0.12545 27 33 0.15676 28 33 -0.21972 28 35 0.11230 29 34 -0.29565 29 35 -0.12382 19 Singlet-A 10.3336 119.98 0.0023 0.000 31 36 0.60021 31 37 -0.26088 20 Singlet-A 10.3704 119.56 0.0051 0.000 22 32 -0.11746 24 32 0.10855 29 35 0.66142 PT1748.300S Wed May 3 11:59:42 2023 -24.65825 -24.65330 -24.65080 -19.18494 -19.14651 -19.13765 -6.87666 -1.21311 -1.17062 -1.16619 -1.07995 -1.03661 -1.02058 -0.60135 -0.59446 -0.55394 -0.54426 -0.53686 -0.51395 -0.50707 -0.44663 -0.43347 -0.42445 -0.41517 -0.40723 -0.40461 -0.39279 -0.37985 -0.37293 -0.34855 -0.33485 -0.00476 0.02281 0.02963 0.03761 0.07889 0.08964 0.12023 0.13332 0.13837 0.14793 0.15505 0.17068 0.17755 0.18667 0.19777 0.20640 0.22233 0.23088 0.23499 0.24666 0.25320 0.25751 0.26776 0.26949 0.27937 0.29318 0.29813 0.31084 0.32815 0.33063 0.34093 0.35423 0.36870 0.38419 0.41605 0.46650 0.47243 0.47814 0.48908 0.50637 0.52077 0.52336 0.53828 0.55108 0.57118 0.61731 0.65276 0.72605 0.89500 0.93240 0.94105 0.95247 0.96900 0.98429 1.01570 1.06266 1.07408 1.07768 1.12870 1.22138 1.23300 1.24139 1.27674 1.29995 1.31983 1.33104 1.33808 1.35782 1.36443 1.37577 1.38526 1.39285 1.41569 1.42894 1.44172 1.44931 1.48407 1.52357 1.55436 1.61621 1.64013 1.70224 1.74231 1.75872 1.82332 1.89687 1.94953 1.96915 2.00282 2.00971 2.03311 2.06904 2.17113 2.24410 2.27848 2.30026 2.36841 2.38509 2.58386 2.60539 2.64520 2.68467 2.72083 2.82908 3.07560 3.09651 3.13616 3.17740 3.23392 3.24040 3.29209 3.31592 3.41479 3.56946 3.68317 3.76518 3.76770 3.78948 3.79393 3.80460 3.82324 3.82863 3.86987 3.87187 3.87605 3.90997 3.95652 3.96779 4.07561 4.24268 4.25516 4.36284 4.62484 4.63842 4.97688 4.98836 5.04102 5.31130 5.37546 5.45205 5.60560 5.63667 5.74918 6.27780 6.27951 6.31213 6.35037 6.38176 6.42498 6.43610 6.56243 6.60434 14.51588 49.85015 49.87045 49.91874 66.80983 66.81839 66.82697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.920969 -0.403761 -0.428880 -0.396124 -0.701631 0.599231 0.364952 0.341697 -0.653421 0.330148 0.321662 -0.743894 0.449053 -0.00000 -5.0309 4.5435 -0.0045 6.7789 -44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158 -4.3260 9.5394 -5.2134 2.3590 -0.1180 -5.5158 -27.8498 17.0609 -2.7038 -3.5974 12.5448 5.8825 -5.8062 -0.0306 1.9838 17.4206 -720.0981 -228.3296 -131.8013 -24.9608 -6.7054 8.4813 -21.3421 -4.8654 -3.3463 -127.2009 -130.6412 -67.4861 -41.7307 3.6629 3.7438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 03-May-2023 0 Electronic spectrum 3Agua-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1393145 RMSD=1.275e-09 PG=C01 [X(B1F3H6O3)] 0 0.1183950407 -0.9236379609 0.5654311812 0 0.5859644193 -2.1478896352 1.0301964671 0 -0.4295968673 -1.0359965085 -0.7233740221 0 -0.8132637545 -0.3665655538 1.4427979019 0 1.3209430486 0.0036084793 0.4301690277 0 1.1028361378 0.990455401 0.1065140925 0 1.865637839 0.0495735791 1.2306571426 0 1.3642596732 2.6374398052 -0.97558933 0 -1.5023133786 1.4619862941 -1.6611218504 0 -1.3702522477 0.5369201428 -1.3985622679 0 -2.323524884 1.7300379301 -1.2290604076 0 0.7173892196 2.2877268458 -0.3483462248 0 -0.1087612461 2.120027181 -0.8685527103 Gaussian 16 3-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read scrf=(smd,Solvent=Water) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1184,-.9236,.5654;.586,-2.1479,1.0302;-.4296,-1.036,-.7234;-.8133,-.3666,1.4428;1.3209,.0036,.4302;1.1028,.9905,.1065;1.8656,.0496,1.2307;1.3643,2.6374,-.9756;-1.5023,1.462,-1.6611;-1.3703,.5369,-1.3986;-2.3235,1.73,-1.2291;.7174,2.2877,-.3483;-.1088,2.12,-.8686; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 3Agua-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 327 A 327 472 369 31 31 355.9212072718 13 13 13 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) -0.0114245687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390475 0.000000 1.404969 2.311424 0.000000 1.395740 2.302432 2.299487 0.000000 1.524534 2.351419 2.340049 2.391084 0.000000 2.200791 3.312032 2.672746 2.701592 1.061221 0.000000 2.107730 2.550802 3.203873 2.719318 0.969323 1.652520 0.000000 4.075316 5.246742 4.095811 4.428798 2.985817 1.987925 3.437434 0.000000 3.643547 4.963396 2.875762 3.667793 3.804095 3.183345 4.658368 3.173151 0.000000 2.864711 4.115077 1.953146 3.033125 3.297152 2.930378 4.197772 3.473995 0.970631 0.000000 4.028048 5.348616 3.390225 3.716916 4.360705 3.751092 5.140356 3.806229 0.965876 1.536551 0.000000 3.392145 4.646757 3.536009 3.549136 2.487481 1.427719 2.970026 0.966527 2.707823 2.920021 3.214628 0.000000 3.372211 4.722606 3.175610 3.467248 2.865303 1.922149 3.548480 1.564916 1.732966 2.092486 2.277550 0.990587 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0836,-.1053,.0137;2.4411,-.055,-.2831;.417,-1.0554,-.7779;.8665,-.3629,1.3682;.4838,1.2458,-.3589;-.5522,1.3569,-.1577;.9597,1.9988,.0233;-2.4258,1.8852,-.561;-2.3718,-1.2546,-.1052;-1.4361,-1.4339,-.2905;-2.5478,-1.6902,.7387;-1.9492,1.4094,.1323;-2.2396,.4645,.0684; 2.9353928 1.3670202 1.1542157 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= 327 RedAO= T EigKep= 6.50D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.141613861206 -554.155836481577 -0.014222620372 -554.170266215595 -0.014429734018 -554.170401875238 -0.000135659643 -554.170410221019 -0.000008345781 -554.170410838353 -0.000000617335 -554.170410861090 -0.000000022736 -554.170410866897 -0.000000005807 -554.170410866894 0.000000000003 -554.170410866919 -0.000000000025 -554.170410867 10 5.522976529292e+02 -2.028580806862e+03 5.661949369561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298824 LenY= 1415162222 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. PT867S Wed May 3 12:01:31 2023 -24.65621 -24.65125 -24.64866 -19.18289 -19.14615 -19.13731 -6.86585 -1.20897 -1.16723 -1.16274 -1.07760 -1.03532 -1.01930 -0.59789 -0.59203 -0.55250 -0.54234 -0.53394 -0.51083 -0.50400 -0.44578 -0.43210 -0.42293 -0.41444 -0.40636 -0.40381 -0.39224 -0.37905 -0.37242 -0.34842 -0.33505 -0.00528 0.02208 0.02874 0.03705 0.07600 0.08780 0.11585 0.12753 0.13358 0.14465 0.15199 0.16102 0.17405 0.18068 0.19008 0.19883 0.21282 0.22079 0.22575 0.23427 0.24090 0.25060 0.25578 0.26525 0.27256 0.27620 0.28918 0.29707 0.30739 0.32184 0.33842 0.34751 0.35821 0.37727 0.40197 0.41152 0.41933 0.42728 0.45367 0.45467 0.46899 0.48997 0.50020 0.51673 0.52484 0.53376 0.54443 0.56025 0.59267 0.61131 0.63178 0.65260 0.66469 0.68577 0.70248 0.72768 0.76571 0.77656 0.81677 0.82082 0.82769 0.85684 0.88923 0.91684 0.93973 0.95250 0.96528 0.99093 1.00263 1.01316 1.04157 1.06223 1.07227 1.08969 1.09387 1.11637 1.12927 1.15133 1.15998 1.17631 1.19460 1.20952 1.22176 1.23693 1.25381 1.27574 1.28491 1.29291 1.30429 1.31862 1.32276 1.33759 1.34960 1.36181 1.37625 1.38276 1.39401 1.42189 1.42967 1.45317 1.47080 1.49180 1.50688 1.53082 1.54298 1.56637 1.59844 1.61868 1.62710 1.63829 1.65206 1.66772 1.68917 1.71793 1.74727 1.75834 1.80331 1.83031 1.86974 1.91591 1.96433 2.00647 2.05438 2.09919 2.12965 2.15036 2.24953 2.26729 2.28975 2.35709 2.49434 2.55239 2.56083 2.60579 2.66396 2.71752 2.73933 2.76249 2.78418 2.79283 2.83319 2.93196 2.94182 3.09199 3.13902 3.18503 3.23742 3.27239 3.28717 3.32050 3.34739 3.35724 3.39989 3.42945 3.45639 3.48239 3.50500 3.54750 3.58236 3.62752 3.70372 3.73606 3.78168 3.89498 4.01919 4.02685 4.07652 4.13665 4.18937 4.21495 4.27484 4.30569 4.34889 4.56501 4.59384 4.61262 4.61713 4.63017 4.64795 4.65556 4.67665 4.70420 4.71457 4.71638 4.75011 4.76156 4.77212 4.82861 4.86027 4.87457 4.90567 4.93870 4.94469 4.97444 5.02937 5.03820 5.05473 5.09537 5.10259 5.14575 5.16202 5.17076 5.20030 5.23589 5.28691 5.30312 5.36135 5.37085 5.40737 5.43212 5.44924 5.47838 5.55562 5.59596 5.60362 5.65173 5.71953 5.74474 5.75490 5.77774 5.82064 5.87610 6.05489 6.34710 6.39489 6.45136 6.45895 6.49416 6.53317 6.63692 6.64136 6.64192 6.64372 6.65336 6.69589 6.70839 6.72663 6.74826 6.75687 6.86710 6.89505 6.91425 6.92825 6.93966 6.98002 7.03330 7.05500 7.08547 7.13611 7.15882 7.21904 7.32999 7.34505 7.41034 7.42055 7.43428 7.61900 8.00986 8.02012 14.35773 14.38053 14.39755 14.40718 14.41612 14.43134 14.44021 14.46129 14.55164 14.66314 14.66827 14.74402 14.96599 15.02715 15.07268 15.97995 19.31149 19.32532 19.33866 19.34725 19.35470 19.37123 19.38454 19.38748 19.42994 19.44192 19.45989 19.52849 19.56922 19.59530 19.60120 49.98951 50.00456 50.08029 66.97176 67.05862 67.06480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.223904 -0.455170 -0.447381 -0.458156 -0.880357 0.702425 0.321137 0.306228 -0.684994 0.372769 0.291490 -0.808952 0.517057 -0.00000 -5.0669 4.5419 -0.0420 6.8048 -43.5298 -30.1444 -44.6145 2.3133 -0.1233 -5.2882 -4.1003 9.2852 -5.1849 2.3133 -0.1233 -5.2882 -28.6822 17.3318 -2.6925 -3.6614 12.1548 5.5526 -5.8888 0.0031 2.0033 16.8800 -714.0732 -229.0831 -131.3525 -23.2921 -5.6978 7.5135 -20.5067 -4.8059 -3.1448 -126.4320 -129.7182 -67.0135 -40.4739 3.4446 3.6161 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 03-May-2023 0 Single Point 3Agua-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1704109 RMSD=2.986e-09 Dipole=1.1088638,2.4029096,-0.4048032 Quadrupole=7.7539846,-3.7469771,-4.0070075,2.1023628,2.0822559,-0.6803341 PG=C01 [X(B1F3H6O3)] 0 0.1183950407 -0.9236379609 0.5654311812 0 0.5859644193 -2.1478896352 1.0301964671 0 -0.4295968673 -1.0359965085 -0.7233740221 0 -0.8132637545 -0.3665655538 1.4427979019 0 1.3209430486 0.0036084793 0.4301690277 0 1.1028361378 0.990455401 0.1065140925 0 1.865637839 0.0495735791 1.2306571426 0 1.3642596732 2.6374398052 -0.97558933 0 -1.5023133786 1.4619862941 -1.6611218504 0 -1.3702522477 0.5369201428 -1.3985622679 0 -2.323524884 1.7300379301 -1.2290604076 0 0.7173892196 2.2877268458 -0.3483462248 0 -0.1087612461 2.120027181 -0.8685527103