Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF28 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0365,1.1965,-1.7189;-.1288,1.8677,-2.3822;-.6738,1.2735,-1.0511;1.6442,.9632,-.4238;-1.7214,1.0899,.3875;-1.7189,.0798,.4467;-1.5977,-1.4774,.3928;-.759,-1.7151,.8193;-2.6416,1.3593,.4167;-1.393,-1.6635,-.5474;2.053,.6693,.4006;1.5527,1.1346,1.0988;-.2929,-1.6988,-2.0329;.4465,-1.9882,-1.4828;-.1382,-.7512,-2.1549;1.2335,-1.8601,.5174;1.6024,-.9424,.5107;1.8845,-2.4109,.953;.281,1.9114,2.1353;.3189,2.8689,2.1303;-.5221,1.6733,1.6377; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071336/Gau-28092.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071336/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF28/ #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-solo/ CONF28 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 5 11 6 9 21 7 8 10 13 12 17 19 14 15 17 18 20 21 0.958 0.9779 2.0035 1.7891 0.966 1.0118 0.9592 1.8281 1.5628 0.9705 0.98 1.8489 0.9769 1.677 1.8152 0.966 0.9679 0.9892 0.9576 0.9583 0.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 3 6 6 9 6 6 8 7 4 4 12 10 10 14 1 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 19 19 19 3 15 15 6 9 21 9 21 21 8 10 10 13 12 17 17 14 15 15 13 18 20 21 21 106.9996 121.019 99.313 98.5155 123.8738 97.6437 106.3166 106.0778 121.2584 107.2114 103.7978 101.2231 153.9867 104.372 103.5759 105.8571 90.211 100.2384 104.0498 159.7598 106.4497 113.3898 100.4466 105.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 11 11 5 1 5 11 11 5 3 6 12 17 21 3 6 12 17 21 5 7 19 16 19 5 7 19 16 19 10 4 1 5 4 10 4 1 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.3746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5152 167.1805 173.6478 165.4978 168.0769 184.2113 174.4202 176.685 180.7668 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 2 2 2 15 15 15 2 3 3 3 9 9 21 21 3 3 6 6 9 9 6 8 7 7 4 12 4 4 17 17 10 14 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 10 10 11 11 11 11 11 11 13 13 5 5 5 5 5 5 15 15 7 7 7 7 7 7 19 19 19 19 19 19 10 10 13 13 16 16 19 19 19 19 15 15 6 9 21 6 9 21 13 13 8 10 8 10 8 10 12 20 12 20 12 20 13 13 14 15 18 18 20 21 20 21 1 1 142.1491 26.8113 -111.1905 14.2096 -101.1281 120.8701 -152.1569 -35.7773 81.0032 -24.5268 -150.8447 103.6253 -18.3155 -123.8455 -34.1254 81.0644 65.5219 -179.2882 -170.9471 -55.7573 73.438 -37.6229 40.6266 -63.6948 148.5014 -103.008 -67.4768 42.9328 -173.2024 -62.7928 25.0861 -67.7258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 395.8433786905 21 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= 238 RedAO= T EigKep= 3.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00229 0.00281 0.00332 0.00530 0.00544 0.00797 0.01071 0.01297 0.01399 0.01549 0.02097 0.02189 0.02870 0.02990 0.03386 0.03637 0.04011 0.04700 0.04921 0.05252 0.05466 0.06009 0.06373 0.06649 0.06939 0.07246 0.07578 0.08064 0.08915 0.09036 0.10323 0.10548 0.11725 0.12103 0.13632 0.16006 0.17048 0.18117 0.22047 0.30423 0.42701 0.44792 0.50095 0.50442 0.51709 0.52665 0.52910 0.53273 0.54290 0.55191 0.55740 0.56007 0.56383 0.58720 0.61862 2.80601 -1.47013967e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81741 1.85405 3.76271 3.44441 1.83583 1.90589 1.81820 3.47833 3.04059 1.83893 1.85405 3.53416 1.84580 3.20647 3.47507 1.83542 1.83415 1.87537 1.81640 1.81554 1.84635 1.86920 2.16635 1.81242 1.72232 2.17402 1.68531 1.85864 1.83858 2.12577 1.93354 1.82384 1.76680 2.64396 1.81694 1.85077 1.92025 1.55105 1.76869 1.82213 2.75737 1.86649 2.24492 1.81280 1.86902 2.90798 3.01884 2.87693 2.97110 2.84374 2.90040 3.22087 2.96728 3.02136 3.26228 2.61808 0.60621 -1.82078 0.25497 -1.75689 2.09930 -2.71470 -0.58206 1.39466 -0.46769 -2.63853 1.78231 -0.31294 -2.17528 -0.58310 1.79562 1.15019 -2.75427 -3.00273 -0.62401 1.34732 -0.66245 0.69060 -1.13260 2.58790 -1.77531 -1.48283 0.64733 2.90830 -1.24472 0.36090 -1.24059 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00014 -0.00009 -0.00000 0.00002 0.00004 0.00005 0.00016 0.00002 0.00004 0.00005 0.00002 -0.00016 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00040 -0.00013 -0.00004 0.00006 -0.00002 0.00016 -0.00027 -0.00003 0.00002 -0.00047 -0.00004 -0.00022 0.00026 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00003 -0.00015 0.00003 0.00019 0.00005 -0.00006 0.00003 -0.00039 0.00011 -0.00010 -0.00001 0.00003 -0.00003 -0.00001 0.00011 0.00041 -0.00006 -0.00011 -0.00001 0.00015 0.00009 0.00002 0.00029 0.00024 -0.00039 0.00016 -0.00002 -0.00013 -0.00030 0.00015 0.00021 -0.00038 0.00023 -0.00019 0.00013 0.00001 -0.00026 0.00040 0.00028 0.00001 -0.00021 -0.00024 -0.00036 -0.00037 -0.00023 -0.00024 -0.00033 -0.00034 -0.00005 0.00026 0.00009 0.00040 -0.00009 0.00021 0.00019 0.00028 -0.00005 -0.00003 0.00003 0.00020 -0.00050 0.00030 -0.00067 0.00014 0.00011 0.00020 0.00001 0.00003 -0.00004 -0.00018 0.00004 -0.00003 0.00001 0.00004 0.00013 0.00002 0.00001 0.00019 0.00002 -0.00018 -0.00010 0.00000 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00017 0.00004 -0.00002 0.00006 -0.00008 -0.00003 0.00000 0.00005 0.00043 0.00000 -0.00001 0.00007 -0.00005 0.00009 0.00003 0.00019 -0.00021 0.00001 0.00009 -0.00005 0.00011 0.00013 -0.00012 0.00006 -0.00015 -0.00021 -0.00005 -0.00004 0.00003 0.00000 0.00014 -0.00016 0.00000 -0.00016 -0.00014 -0.00016 0.00003 0.00005 0.00003 -0.00010 -0.00019 0.00007 -0.00004 0.00012 0.00001 0.00019 0.00008 -0.00013 0.00003 -0.00017 -0.00001 -0.00018 -0.00002 0.00021 -0.00025 -0.00005 -0.00010 0.00009 0.00008 0.00000 -0.00003 -0.00005 -0.00009 0.00012 -0.00003 -0.00001 0.00001 0.00035 -0.00030 0.00000 0.00002 -0.00000 0.00020 -0.00014 -0.00001 0.00003 -0.00028 -0.00002 -0.00040 0.00015 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00032 0.00007 0.00018 0.00012 -0.00015 0.00000 -0.00039 0.00016 0.00033 -0.00001 0.00002 0.00004 -0.00006 0.00019 0.00043 0.00012 -0.00032 0.00001 0.00024 0.00004 0.00013 0.00042 0.00012 -0.00033 0.00002 -0.00023 -0.00017 -0.00034 0.00018 0.00022 -0.00024 0.00008 -0.00019 -0.00003 -0.00013 -0.00042 0.00043 0.00033 0.00004 -0.00031 -0.00043 -0.00029 -0.00041 -0.00011 -0.00023 -0.00014 -0.00026 -0.00018 0.00029 -0.00008 0.00039 -0.00027 0.00020 0.00040 0.00003 -0.00010 -0.00013 0.00012 0.00028 -0.00050 0.00027 -0.00072 0.00005 0.00022 0.00018 1.81741 1.85406 3.76306 3.44411 1.83583 1.90592 1.81820 3.47854 3.04045 1.83892 1.85408 3.53388 1.84578 3.20607 3.47523 1.83542 1.83414 1.87539 1.81639 1.81553 1.84631 1.86923 2.16603 1.81249 1.72250 2.17414 1.68516 1.85864 1.83819 2.12593 1.93387 1.82383 1.76683 2.64400 1.81688 1.85096 1.92068 1.55117 1.76837 1.82214 2.75761 1.86653 2.24505 1.81322 1.86914 2.90765 3.01886 2.87670 2.97093 2.84340 2.90058 3.22108 2.96704 3.02143 3.26209 2.61804 0.60609 -1.82120 0.25540 -1.75656 2.09934 -2.71501 -0.58249 1.39437 -0.46809 -2.63864 1.78208 -0.31308 -2.17554 -0.58328 1.79591 1.15011 -2.75388 -3.00300 -0.62381 1.34772 -0.66242 0.69050 -1.13273 2.58803 -1.77503 -1.48332 0.64760 2.90759 -1.24467 0.36112 -1.24041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000038 0.000869 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.921656e-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 1 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 5 11 6 9 21 7 8 10 13 12 17 19 14 15 17 18 20 21 0.9617 0.9811 1.9911 1.8227 0.9715 1.0086 0.9621 1.8407 1.609 0.9731 0.9811 1.8702 0.9768 1.6968 1.8389 0.9713 0.9706 0.9924 0.9612 0.9607 0.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 3 6 6 9 6 6 8 7 4 4 12 10 10 14 1 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 19 19 19 3 15 15 6 9 21 9 21 21 8 10 10 13 12 17 17 14 15 15 13 18 20 21 21 107.097 124.1224 103.8442 98.6815 124.562 96.5611 106.4923 105.3429 121.7979 110.7838 104.4982 101.2304 151.4877 104.103 106.0411 110.0222 88.8684 101.3385 104.4003 157.9859 106.9423 128.6245 103.8658 107.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 11 11 5 1 5 11 11 3 6 12 17 21 3 6 12 17 5 7 19 16 19 5 7 19 16 10 4 1 5 4 10 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.967 164.8361 170.2316 162.9341 166.1805 184.542 170.0128 173.1111 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 2 2 2 15 15 15 2 3 3 3 9 9 21 21 3 3 6 6 9 9 6 8 7 7 4 12 4 4 17 17 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 10 10 11 11 11 11 11 11 13 5 5 5 5 5 5 15 15 7 7 7 7 7 7 19 19 19 19 19 19 10 10 13 13 16 16 19 19 19 19 15 6 9 21 6 9 21 13 13 8 10 8 10 8 10 12 20 12 20 12 20 13 13 14 15 18 18 20 21 20 21 1 150.0047 34.7333 -104.3232 14.6088 -100.6625 120.281 -155.541 -33.3497 79.908 -26.7965 -151.1765 102.119 -17.93 -124.6344 -33.409 102.8817 65.9011 -157.8082 -172.0436 -35.7529 77.1956 -37.9558 39.5685 -64.8933 148.276 -101.7178 -84.9597 37.0894 166.6336 -71.3174 20.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0188182514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0365,1.1965,-1.7189;-.1288,1.8677,-2.3822;-.6738,1.2735,-1.0511;1.6442,.9632,-.4238;-1.7214,1.0899,.3875;-1.7189,.0798,.4467;-1.5977,-1.4774,.3928;-.759,-1.7151,.8193;-2.6416,1.3592,.4167;-1.3931,-1.6635,-.5473;2.053,.6693,.4006;1.5527,1.1346,1.0988;-.2929,-1.6988,-2.0329;.4465,-1.9882,-1.4828;-.1382,-.7512,-2.155;1.2335,-1.8601,.5174;1.6024,-.9423,.5107;1.8845,-2.4109,.953;.281,1.9114,2.1353;.3189,2.8689,2.1303;-.5221,1.6733,1.6377; 0.000000 0.958035 0.000000 0.977944 1.556291 0.000000 2.077607 2.792311 2.421349 0.000000 2.745625 3.288306 1.789075 3.464318 0.000000 3.003060 3.705158 2.181899 3.584508 1.011826 0.000000 3.778797 4.587804 3.241245 4.139209 2.570246 1.562816 0.000000 3.943629 4.845919 3.526619 3.807037 2.996739 2.069251 0.970482 0.000000 3.429179 3.795625 2.456409 4.385324 0.959231 1.577743 3.022727 3.627371 0.000000 3.405199 4.175423 3.065401 4.017397 2.926184 2.033038 0.979966 1.507438 3.409547 0.000000 2.972685 3.733746 3.147759 0.966030 3.797852 3.818027 4.235093 3.710488 4.745094 4.267997 0.000000 3.200382 3.934809 3.098233 1.534964 3.350825 3.498798 4.152857 3.680059 4.255349 4.383694 0.976932 0.000000 2.930806 3.587275 3.153294 3.664388 3.959223 3.368274 2.763215 2.890039 4.568185 1.848897 4.127112 4.608929 0.000000 3.219613 4.000931 3.475617 3.356577 4.203865 3.562136 2.820935 2.612952 4.934568 2.089178 3.631831 4.200062 0.965966 0.000000 2.003524 2.628727 2.367410 3.018777 3.515699 3.155619 3.024638 3.187545 4.163450 2.234122 3.653788 4.123428 0.967857 1.524391 0.000000 3.971967 4.915272 3.989663 3.004258 4.177429 3.533420 2.859666 2.020440 5.038938 2.840970 2.661390 3.067326 2.976532 2.153249 3.201955 0.000000 3.463825 4.388920 3.539859 2.122779 3.897844 3.475677 3.246701 2.503719 4.828876 3.257694 1.677026 2.159197 3.261071 2.530651 3.189396 0.989175 0.000000 4.854625 5.786471 4.912840 3.652112 5.057440 4.409567 3.648390 2.736761 5.914978 3.681292 3.133837 3.563999 3.763467 2.860013 4.062662 0.957553 1.559427 0.000000 3.927541 4.536281 3.387006 3.050579 2.782004 3.194676 4.248524 3.995615 3.435135 4.772715 2.773446 1.815156 5.544056 5.322116 5.066688 4.213002 3.539667 4.759335 0.000000 4.206348 4.643943 3.694935 3.451327 3.219545 3.842739 5.057964 4.888137 3.739002 5.535645 3.292078 2.365199 6.210535 6.054980 5.628314 5.079591 4.335495 5.631514 0.958286 0.000000 3.436037 4.043855 2.722658 3.073550 1.828117 2.321711 3.554409 3.493872 2.466172 4.082555 3.028156 2.210271 4.989691 4.907402 4.517753 4.101510 3.553210 4.789680 0.974267 1.542525 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0094,-.7739,1.951;.1694,-1.3023,2.734;.3739,-1.2706,1.1915;.7148,1.1133,1.4439;.923,-1.7937,-.4289;.1282,-1.4736,-.967;-1.1666,-.9111,-1.6375;-1.0339,.042,-1.7636;1.0641,-2.7099,-.6756;-1.8266,-.9176,-.9132;.9802,1.7949,.8129;1.7023,1.3827,.3001;-2.5762,-.2933,.6574;-2.4268,.617,.3711;-1.8515,-.4674,1.2749;-1.1143,1.8313,-.8287;-.3267,1.8932,-.2334;-1.2528,2.7084,-1.1871;2.7894,.2601,-.6234;3.5759,.0071,-.1379;2.2302,-.5369,-.6601; 1.3576396 1.0086125 0.9182704 -19.14956 -19.14863 -19.13517 -19.12568 -19.12409 -19.11839 -19.11691 -1.04838 -1.03552 -1.02827 -1.02300 -1.01390 -1.00367 -1.00114 -0.57468 -0.55715 -0.54953 -0.54168 -0.52996 -0.52796 -0.52684 -0.45295 -0.43650 -0.41953 -0.40438 -0.40124 -0.39342 -0.36978 -0.35022 -0.34413 -0.32922 -0.32812 -0.32404 -0.31727 -0.30939 -0.01114 0.02758 0.02977 0.03875 0.07479 0.08616 0.08987 0.10588 0.11042 0.12549 0.13072 0.14330 0.14824 0.15283 0.16029 0.16853 0.17728 0.18512 0.19653 0.20326 0.20701 0.21827 0.22144 0.22901 0.23848 0.24536 0.24738 0.25334 0.25470 0.25787 0.26796 0.27633 0.28436 0.29717 0.29945 0.33963 0.35279 0.39561 0.41599 0.43465 0.44353 0.46801 0.49281 0.50954 0.51119 0.52427 0.54380 0.54517 0.55187 0.57678 0.59118 0.60505 0.61710 0.62966 0.63871 0.64447 0.88499 0.91361 0.94557 0.94743 0.97592 0.98117 0.99040 0.99354 0.99925 1.00701 1.02106 1.03126 1.03423 1.05436 1.05976 1.06895 1.07833 1.08302 1.08664 1.10561 1.12723 1.19573 1.22076 1.23182 1.26831 1.27826 1.29424 1.30317 1.31471 1.33274 1.34214 1.37318 1.38132 1.38569 1.41155 1.42818 1.43349 1.47908 1.49932 1.50340 1.51443 1.55669 1.56967 1.57872 1.60173 1.61095 1.65186 1.68075 1.69072 1.70957 1.72832 1.75037 1.76015 1.80450 1.82085 1.84515 2.00821 2.01197 2.03171 2.04858 2.08830 2.14621 2.15099 2.20525 2.25980 2.29406 2.31488 2.32523 2.40695 2.42875 2.46690 2.47653 2.52608 2.54058 2.60797 2.64469 2.64939 2.65878 2.68322 2.73114 2.75842 2.78127 2.83023 2.85831 3.03539 3.06867 3.07805 3.08808 3.11362 3.11807 3.12169 3.13481 3.14267 3.15553 3.15998 3.17010 3.18993 3.21270 3.28444 3.30338 3.31777 3.32949 3.34733 3.35695 3.38541 3.61544 3.67727 3.68920 3.71715 3.73143 3.76085 3.79620 3.88085 3.88924 3.90191 3.91350 3.91779 3.93384 3.94847 4.97794 4.98791 4.99966 5.00562 5.01256 5.02860 5.04948 5.36300 5.37266 5.38482 5.42896 5.44584 5.45697 5.49135 5.63038 5.64251 5.66073 5.67472 5.68826 5.70045 5.70541 49.86520 49.88460 49.90208 49.91405 49.92408 49.93756 49.94968 1-A. 2.8214 -2.2688 1.5605 3.9424 -50.9555 -39.4420 -46.3847 -10.8952 3.7045 -6.9037 -5.3615 6.1521 -0.7906 -10.8952 3.7045 -6.9037 54.8046 -17.1851 27.0725 -3.6465 -0.2266 3.4125 1.6351 -6.1795 -10.8913 4.9467 -783.1723 -411.3332 -364.8088 -52.3727 63.1410 -70.4969 -41.1713 1.9540 -55.5623 -215.2379 -233.4033 -135.4416 0.3621 -3.5363 -25.1411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; 0.000000 0.961733 0.000000 0.981122 1.562797 0.000000 1.962928 2.637824 2.350549 0.000000 2.769293 3.346459 1.822705 3.426083 0.000000 3.005060 3.752514 2.212327 3.501583 1.008555 0.000000 3.752872 4.619759 3.276153 3.992775 2.611002 1.609011 0.000000 3.933831 4.871277 3.592696 3.693304 3.082080 2.155708 0.973120 0.000000 3.472291 3.894364 2.497547 4.355749 0.962149 1.579199 3.077394 3.717532 0.000000 3.390885 4.221587 3.109403 3.876982 2.970884 2.083731 0.981121 1.510445 3.460647 0.000000 2.882710 3.597410 3.114393 0.971477 3.796071 3.765751 4.099522 3.595082 4.751961 4.139585 0.000000 3.148762 3.836337 3.102124 1.536309 3.392587 3.493965 4.085183 3.633613 4.310347 4.327256 0.976756 0.000000 2.913768 3.614087 3.198598 3.497919 4.019098 3.431004 2.772167 2.878006 4.640464 1.870195 3.959729 4.517488 0.000000 3.215393 4.019505 3.531169 3.211641 4.256539 3.610973 2.796835 2.564349 4.994163 2.090272 3.463110 4.097509 0.971262 0.000000 1.991140 2.652922 2.421184 2.847757 3.591125 3.229908 3.048200 3.196972 4.254924 2.270117 3.493249 4.038673 0.970591 1.534368 0.000000 4.013511 4.943832 4.116819 3.030932 4.327456 3.653851 2.842219 2.004116 5.178836 2.812509 2.675916 3.145775 2.887268 2.027120 3.161912 0.000000 3.510372 4.408946 3.664445 2.175743 4.034783 3.567554 3.200629 2.449885 4.959799 3.217329 1.696791 2.228913 3.173015 2.406489 3.142690 0.992404 0.000000 4.898545 5.808301 5.045468 3.715263 5.222463 4.542546 3.645224 2.737760 6.070804 3.660184 3.193914 3.677840 3.667419 2.735963 4.013872 0.961197 1.569939 0.000000 3.897586 4.489194 3.383587 3.044511 2.784873 3.147806 4.179896 3.956931 3.462811 4.722004 2.784630 1.838929 5.488607 5.247237 5.026984 4.302838 3.614084 4.886876 0.000000 4.479207 4.922145 3.948505 3.720851 3.338590 3.878062 5.049357 4.887660 3.855029 5.599167 3.509337 2.551536 6.352040 6.154848 5.823313 5.247279 4.521100 5.804416 0.960744 0.000000 3.431735 4.023798 2.734403 3.080998 1.840654 2.321117 3.577115 3.566819 2.485977 4.115636 3.072901 2.279788 5.019334 4.929886 4.552568 4.289830 3.721294 5.009348 0.977044 1.558608 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0963,-.8156,1.9238;.3418,-1.2456,2.7483;.56,-1.2908,1.2015;.5028,1.0457,1.4513;1.195,-1.717,-.4531;.3882,-1.4539,-.9981;-.9876,-.9544,-1.6665;-.9924,.0137,-1.7643;1.4359,-2.6054,-.7331;-1.6612,-1.0789,-.9641;.6771,1.8036,.869;1.4927,1.555,.3925;-2.4975,-.5504,.6231;-2.43,.3727,.3286;-1.7749,-.6532,1.2629;-1.4146,1.7179,-.7978;-.6287,1.8741,-.2122;-1.7011,2.5779,-1.1175;2.7345,.6007,-.5713;3.6783,.5141,-.4138;2.3642,-.303,-.6002; 1.3614358 1.0125973 0.9216276 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.11003033e+00 -8.92609022e-01 6.13938160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.003758688 -0.004838873 0.000870434 -0.000259402 0.002618315 -0.002463349 -0.002709645 0.002005040 0.001960347 -0.001576698 0.002005332 -0.003647972 0.002557581 0.000740557 0.000047939 -0.001512304 -0.000325222 0.000416916 -0.000692664 -0.000195477 0.000586134 0.002900407 -0.001511243 0.001459872 -0.002918430 0.001236777 0.000348429 -0.000477667 -0.001326073 -0.001986323 0.001178555 -0.002163791 0.000397788 -0.000466194 0.001699804 0.001593708 -0.002951581 -0.001347927 -0.000435776 0.003229933 -0.001286321 0.002384097 0.001306361 0.003636066 -0.001192472 -0.005579623 -0.001409890 -0.002910218 0.002153194 0.001571565 0.000812911 0.002407291 -0.002381409 0.001612595 0.003136387 -0.002502105 0.000688042 -0.000241050 0.003558515 0.001143074 -0.003243139 0.000216362 -0.001686176 0.005579623 0.002145145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323490724265 -535.323492315976 -0.000001591712 -535.323492306665 0.000000009311 -535.323492343927 -0.000000037261 -535.323492344626 -0.000000000699 -535.323492344663 -0.000000000037 -535.323492344672 -0.000000000010 -535.323492345 7 5.336087774644e+02 -2.058275060171e+03 5.933734943092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT5670.600S Mon Apr 24 05:35:50 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 O H H H O H O H H H O H O H H O H H O H H -0.699782 0.296190 0.369426 0.305336 -0.779486 0.451837 -0.640406 0.327001 0.303203 0.341895 -0.636350 0.379206 -0.609136 0.304970 0.356361 -0.764949 0.411139 0.296345 -0.641264 0.263310 0.365155 -0.00000 -19.15176 -19.14889 -19.13401 -19.12601 -19.12060 -19.11419 -19.10952 -1.04606 -1.03429 -1.02349 -1.02013 -1.00851 -0.99821 -0.99522 -0.57340 -0.55640 -0.54867 -0.54241 -0.52544 -0.52173 -0.52005 -0.44926 -0.43622 -0.41701 -0.40508 -0.39582 -0.38736 -0.36385 -0.34955 -0.34368 -0.32798 -0.32558 -0.32247 -0.31329 -0.30234 -0.00977 0.02680 0.02974 0.03964 0.07664 0.08887 0.09234 0.10773 0.11050 0.12308 0.13218 0.14307 0.14962 0.15596 0.16455 0.17483 0.17713 0.18966 0.19560 0.20311 0.21127 0.22265 0.22454 0.23492 0.23923 0.24689 0.24841 0.25086 0.25527 0.25564 0.26791 0.27764 0.28353 0.29103 0.30805 0.31804 0.35012 0.39584 0.41802 0.43184 0.44615 0.46268 0.49478 0.50884 0.51267 0.52931 0.54300 0.54720 0.55862 0.56609 0.59764 0.60850 0.61423 0.62508 0.63556 0.64184 0.89726 0.90711 0.94490 0.95166 0.96476 0.98576 0.98710 0.99035 0.99872 1.00775 1.01857 1.03823 1.04382 1.05269 1.06036 1.06824 1.07183 1.08569 1.09102 1.09379 1.13417 1.20466 1.21638 1.23945 1.26371 1.27595 1.30124 1.31692 1.32334 1.33095 1.34388 1.36339 1.38868 1.39779 1.41741 1.42223 1.44469 1.48208 1.49240 1.50678 1.52041 1.54995 1.55238 1.57516 1.60261 1.61061 1.65216 1.68618 1.69359 1.71437 1.73054 1.75995 1.77100 1.80916 1.83476 1.85345 2.00859 2.00942 2.02629 2.04179 2.11493 2.16189 2.18837 2.21652 2.25913 2.28510 2.30042 2.31727 2.38780 2.40622 2.44211 2.47384 2.47743 2.51642 2.60558 2.62959 2.63657 2.64209 2.67226 2.72376 2.74333 2.78147 2.81902 2.86767 3.03847 3.06714 3.07568 3.08901 3.11805 3.12129 3.12780 3.13078 3.14544 3.15018 3.16461 3.18265 3.19699 3.21333 3.28447 3.30062 3.30883 3.33114 3.34866 3.35575 3.39116 3.63201 3.67408 3.69551 3.70848 3.72444 3.75355 3.79201 3.87435 3.88375 3.90155 3.91344 3.92156 3.93180 3.94612 4.96376 4.98918 4.99440 5.00300 5.01090 5.03531 5.05718 5.36084 5.36630 5.39222 5.42683 5.44387 5.45800 5.47934 5.62071 5.62874 5.64953 5.66063 5.67315 5.68366 5.70174 49.86226 49.88232 49.90204 49.90944 49.91781 49.93944 49.94831 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 O H H H O H O H H H O H O H H O H H O H H -0.696819 0.301776 0.359395 0.312279 -0.752850 0.433455 -0.629803 0.329465 0.305541 0.324213 -0.630487 0.361352 -0.614760 0.316851 0.350761 -0.767264 0.409105 0.301976 -0.647424 0.276464 0.356774 -0.00000 1.43942583e+00 -6.79077174e-01 4.72863941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6587 -1.7260 1.2019 4.2201 -45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215 -1.5937 3.3286 -1.7349 -11.6199 2.4372 -6.4215 67.0852 -15.2365 29.8528 -0.4595 9.6305 -7.5654 4.1158 -7.4304 -11.3500 5.7793 -705.2378 -429.2086 -362.2450 -40.6225 25.4274 -80.7219 -35.2519 6.8992 -55.0741 -198.5720 -219.6982 -143.3246 2.8653 3.2141 -29.6718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234923 2.668E-9 1.881E-5 -1.5327932,4.3759133,-2.8431201,-8.5449015,0.2127093,-4.1779533 C01 [X(H14O7)] -0.4439683 1.5929572 0.1485679 0.000020845 -0.000006553 0.000007061 -0.000004371 -0.000002274 -0.000021444 -0.000023770 0.000009031 0.000030925 -0.000013362 0.000015855 -0.000020755 0.000016429 0.000003793 -0.000018252 -0.000025766 0.000002710 -0.000006944 -0.000002464 0.000042330 0.000018834 0.000000964 -0.000041788 -0.000002109 -0.000016243 -0.000003092 0.000005906 -0.000001964 0.000015809 -0.000002418 0.000013467 -0.000048655 0.000009438 -0.000008256 0.000016748 0.000021879 0.000008589 -0.000027159 -0.000032447 0.000016236 -0.000002521 -0.000014498 -0.000020747 0.000013754 0.000024456 -0.000003035 -0.000026131 0.000001475 0.000022097 0.000049715 0.000006571 0.000015692 -0.000005430 0.000009129 0.000015855 -0.000003404 -0.000032483 0.000004359 0.000007464 0.000014283 -0.000014555 -0.000010199 0.000001391 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF28 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; Optimization 7H2O-solo/ CONF28 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF28/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 1 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 5 11 6 9 21 7 8 10 13 12 17 19 14 15 17 18 20 21 0.9617 0.9811 1.9911 1.8227 0.9715 1.0086 0.9621 1.8407 1.609 0.9731 0.9811 1.8702 0.9768 1.6968 1.8389 0.9713 0.9706 0.9924 0.9612 0.9607 0.977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 3 6 6 9 6 6 8 7 4 4 12 10 10 14 1 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 19 19 19 3 15 15 6 9 21 9 21 21 8 10 10 13 12 17 17 14 15 15 13 18 20 21 21 107.097 124.1224 103.8442 98.6815 124.562 96.5611 106.4923 105.3429 121.7979 110.7838 104.4982 101.2304 151.4877 104.103 106.0411 110.0222 88.8684 101.3385 104.4003 157.9859 106.9423 128.6245 103.8658 107.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 11 11 5 1 5 11 11 5 3 6 12 17 21 3 6 12 17 21 5 7 19 16 19 5 7 19 16 19 10 4 1 5 4 10 4 1 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.967 164.8361 170.2316 162.9341 166.1805 184.542 170.0128 173.1111 186.9147 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 2 2 2 15 15 15 2 3 3 3 9 9 21 21 3 3 6 6 9 9 6 8 7 7 4 12 4 4 17 17 10 14 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 10 10 11 11 11 11 11 11 13 13 5 5 5 5 5 5 15 15 7 7 7 7 7 7 19 19 19 19 19 19 10 10 13 13 16 16 19 19 19 19 15 15 6 9 21 6 9 21 13 13 8 10 8 10 8 10 12 20 12 20 12 20 13 13 14 15 18 18 20 21 20 21 1 1 150.0047 34.7333 -104.3232 14.6088 -100.6625 120.281 -155.541 -33.3497 79.908 -26.7965 -151.1765 102.119 -17.93 -124.6344 -33.409 102.8817 65.9011 -157.8082 -172.0436 -35.7529 77.1956 -37.9558 39.5685 -64.8933 148.276 -101.7178 -84.9597 37.0894 166.6336 -71.3174 20.6781 -71.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00063 0.00157 0.00177 0.00224 0.00260 0.00341 0.00465 0.00542 0.00674 0.00722 0.00846 0.01025 0.01123 0.01172 0.01257 0.01364 0.01449 0.01633 0.01763 0.01837 0.01884 0.02030 0.02142 0.02429 0.02494 0.02691 0.03341 0.03423 0.03455 0.04193 0.04778 0.05320 0.06332 0.07219 0.08195 0.08617 0.13229 0.13693 0.16604 0.24394 0.37991 0.41528 0.44333 0.45841 0.47233 0.48382 0.48843 0.49533 0.49635 0.50260 0.53931 0.54129 0.54330 0.54420 0.57004 2.69252 Angle between quadratic step and forces= 80.95 degrees. 1 2 3 0.00152565 0.00001107 0.00000000 0.00000373 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81741 1.85405 3.76271 3.44441 1.83583 1.90589 1.81820 3.47833 3.04059 1.83893 1.85405 3.53416 1.84580 3.20647 3.47507 1.83542 1.83415 1.87537 1.81640 1.81554 1.84635 1.86920 2.16635 1.81242 1.72232 2.17402 1.68531 1.85864 1.83858 2.12577 1.93354 1.82384 1.76680 2.64396 1.81694 1.85077 1.92025 1.55105 1.76869 1.82213 2.75737 1.86649 2.24492 1.81280 1.86902 2.90798 3.01884 2.87693 2.97110 2.84374 2.90040 3.22087 2.96728 3.02136 3.26228 2.61808 0.60621 -1.82078 0.25497 -1.75689 2.09930 -2.71470 -0.58206 1.39466 -0.46769 -2.63853 1.78231 -0.31294 -2.17528 -0.58310 1.79562 1.15019 -2.75427 -3.00273 -0.62401 1.34732 -0.66245 0.69060 -1.13260 2.58790 -1.77531 -1.48283 0.64733 2.90830 -1.24472 0.36090 -1.24059 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00014 -0.00009 -0.00000 0.00002 0.00004 0.00005 0.00016 0.00002 0.00004 0.00005 0.00002 -0.00016 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00230 -0.00065 0.00003 -0.00006 0.00002 0.00021 0.00007 0.00002 0.00001 0.00051 0.00004 -0.00070 -0.00098 -0.00005 0.00008 0.00012 0.00003 -0.00000 -0.00000 0.00012 -0.00299 0.00121 -0.00051 0.00104 -0.00103 0.00011 -0.00071 0.00065 0.00213 0.00061 -0.00003 0.00039 -0.00023 0.00069 0.00027 0.00085 -0.00339 -0.00004 0.00325 -0.00009 0.00247 0.00190 0.00028 -0.00118 -0.00055 -0.00077 0.00027 -0.00071 0.00041 0.00002 0.00004 0.00001 0.00005 -0.00324 -0.00300 -0.00411 -0.00003 0.00021 -0.00090 0.00167 0.00085 0.00017 -0.00068 0.00111 0.00026 0.00157 0.00072 -0.00036 0.00456 -0.00120 0.00372 -0.00131 0.00361 0.00153 -0.00098 0.00086 0.00084 0.00081 0.00101 -0.00416 0.00037 -0.00476 -0.00023 -0.00170 -0.00169 0.00002 0.00008 -0.00230 -0.00065 0.00003 -0.00006 0.00002 0.00021 0.00007 0.00002 0.00001 0.00051 0.00004 -0.00070 -0.00098 -0.00005 0.00008 0.00012 0.00003 -0.00000 -0.00000 0.00012 -0.00299 0.00121 -0.00051 0.00104 -0.00103 0.00011 -0.00071 0.00065 0.00213 0.00061 -0.00003 0.00039 -0.00023 0.00069 0.00027 0.00085 -0.00339 -0.00004 0.00325 -0.00009 0.00246 0.00190 0.00028 -0.00118 -0.00055 -0.00077 0.00027 -0.00071 0.00041 0.00002 0.00004 0.00001 0.00005 -0.00324 -0.00300 -0.00411 -0.00003 0.00021 -0.00090 0.00167 0.00085 0.00017 -0.00068 0.00111 0.00026 0.00157 0.00072 -0.00036 0.00456 -0.00120 0.00372 -0.00131 0.00361 0.00153 -0.00098 0.00086 0.00084 0.00081 0.00101 -0.00416 0.00037 -0.00476 -0.00023 -0.00170 -0.00169 1.81744 1.85413 3.76041 3.44377 1.83586 1.90583 1.81822 3.47854 3.04066 1.83895 1.85406 3.53467 1.84584 3.20577 3.47409 1.83537 1.83424 1.87549 1.81642 1.81554 1.84634 1.86931 2.16335 1.81363 1.72181 2.17506 1.68428 1.85876 1.83787 2.12642 1.93567 1.82445 1.76677 2.64435 1.81671 1.85146 1.92052 1.55190 1.76530 1.82209 2.76063 1.86641 2.24738 1.81470 1.86929 2.90680 3.01830 2.87616 2.97137 2.84303 2.90081 3.22088 2.96732 3.02137 3.26233 2.61484 0.60321 -1.82489 0.25494 -1.75669 2.09840 -2.71303 -0.58121 1.39483 -0.46837 -2.63742 1.78257 -0.31137 -2.17457 -0.58346 1.80019 1.14899 -2.75055 -3.00404 -0.62040 1.34885 -0.66343 0.69146 -1.13176 2.58871 -1.77430 -1.48699 0.64770 2.90354 -1.24495 0.35920 -1.24228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000038 0.004564 0.001525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.060683e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.9880667283 21 21 21 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) -0.0187706758 0.000000 0.961733 0.000000 0.981122 1.562797 0.000000 1.962928 2.637824 2.350549 0.000000 2.769293 3.346459 1.822705 3.426083 0.000000 3.005060 3.752514 2.212327 3.501583 1.008555 0.000000 3.752872 4.619759 3.276153 3.992775 2.611002 1.609011 0.000000 3.933831 4.871277 3.592696 3.693304 3.082080 2.155708 0.973120 0.000000 3.472291 3.894364 2.497547 4.355749 0.962149 1.579199 3.077394 3.717532 0.000000 3.390885 4.221587 3.109403 3.876982 2.970884 2.083731 0.981121 1.510445 3.460647 0.000000 2.882710 3.597410 3.114393 0.971477 3.796071 3.765751 4.099522 3.595082 4.751961 4.139585 0.000000 3.148762 3.836337 3.102124 1.536309 3.392587 3.493965 4.085183 3.633613 4.310347 4.327256 0.976756 0.000000 2.913768 3.614087 3.198598 3.497919 4.019098 3.431004 2.772167 2.878006 4.640464 1.870195 3.959729 4.517488 0.000000 3.215393 4.019505 3.531169 3.211641 4.256539 3.610973 2.796835 2.564349 4.994163 2.090272 3.463110 4.097509 0.971262 0.000000 1.991140 2.652922 2.421184 2.847757 3.591125 3.229908 3.048200 3.196972 4.254924 2.270117 3.493249 4.038673 0.970591 1.534368 0.000000 4.013511 4.943832 4.116819 3.030932 4.327456 3.653851 2.842219 2.004116 5.178836 2.812509 2.675916 3.145775 2.887268 2.027120 3.161912 0.000000 3.510372 4.408946 3.664445 2.175743 4.034783 3.567554 3.200629 2.449885 4.959799 3.217329 1.696791 2.228913 3.173015 2.406489 3.142690 0.992404 0.000000 4.898545 5.808301 5.045468 3.715263 5.222463 4.542546 3.645224 2.737760 6.070804 3.660184 3.193914 3.677840 3.667419 2.735963 4.013872 0.961197 1.569939 0.000000 3.897586 4.489194 3.383587 3.044511 2.784873 3.147806 4.179896 3.956931 3.462811 4.722004 2.784630 1.838929 5.488607 5.247237 5.026984 4.302838 3.614084 4.886876 0.000000 4.479207 4.922145 3.948505 3.720851 3.338590 3.878062 5.049357 4.887660 3.855029 5.599167 3.509337 2.551536 6.352040 6.154848 5.823313 5.247279 4.521100 5.804416 0.960744 0.000000 3.431735 4.023798 2.734403 3.080998 1.840654 2.321117 3.577115 3.566819 2.485977 4.115636 3.072901 2.279788 5.019334 4.929886 4.552568 4.289830 3.721294 5.009348 0.977044 1.558608 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0963,-.8156,1.9238;.3418,-1.2456,2.7483;.56,-1.2908,1.2015;.5028,1.0457,1.4513;1.195,-1.717,-.4531;.3882,-1.4539,-.9981;-.9876,-.9544,-1.6665;-.9924,.0137,-1.7643;1.4359,-2.6054,-.7331;-1.6612,-1.0789,-.9641;.6771,1.8036,.869;1.4927,1.555,.3925;-2.4975,-.5504,.6231;-2.43,.3727,.3286;-1.7749,-.6532,1.2629;-1.4146,1.7179,-.7978;-.6287,1.8741,-.2122;-1.7011,2.5779,-1.1175;2.7345,.6007,-.5713;3.6783,.5141,-.4138;2.3642,-.303,-.6002; 1.3614358 1.0125973 0.9216276 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323492344672 -535.323492345 1 5.336087721214e+02 -2.058275060788e+03 5.933735002699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.06D+01 1.02D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.68D+00 1.90D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.60D-02 1.34D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.50D-05 6.62D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.28D-08 3.93D-05. 39 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.12D-11 6.32D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.06D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 357 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.276 -1.826 60.379 0.081 -0.870 59.431 72.960 -2.360 72.181 0.647 -1.904 70.430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1736S Mon Apr 24 05:39:28 2023 -19.15176 -19.14889 -19.13401 -19.12601 -19.12060 -19.11419 -19.10952 -1.04606 -1.03429 -1.02349 -1.02013 -1.00851 -0.99821 -0.99522 -0.57340 -0.55640 -0.54867 -0.54241 -0.52544 -0.52173 -0.52005 -0.44926 -0.43622 -0.41701 -0.40508 -0.39582 -0.38736 -0.36385 -0.34955 -0.34368 -0.32798 -0.32558 -0.32246 -0.31329 -0.30234 -0.00977 0.02680 0.02974 0.03964 0.07664 0.08887 0.09234 0.10773 0.11050 0.12308 0.13218 0.14307 0.14962 0.15596 0.16455 0.17483 0.17713 0.18966 0.19560 0.20311 0.21127 0.22265 0.22454 0.23492 0.23923 0.24689 0.24841 0.25086 0.25527 0.25564 0.26791 0.27764 0.28353 0.29103 0.30805 0.31804 0.35012 0.39584 0.41802 0.43184 0.44615 0.46268 0.49478 0.50884 0.51267 0.52931 0.54300 0.54720 0.55862 0.56609 0.59764 0.60850 0.61423 0.62508 0.63556 0.64184 0.89726 0.90711 0.94490 0.95166 0.96476 0.98576 0.98710 0.99035 0.99872 1.00775 1.01857 1.03823 1.04382 1.05269 1.06036 1.06824 1.07183 1.08569 1.09102 1.09379 1.13417 1.20466 1.21638 1.23945 1.26371 1.27595 1.30124 1.31692 1.32334 1.33095 1.34388 1.36339 1.38868 1.39779 1.41741 1.42223 1.44469 1.48208 1.49240 1.50678 1.52041 1.54995 1.55238 1.57516 1.60261 1.61061 1.65216 1.68618 1.69359 1.71437 1.73054 1.75995 1.77100 1.80916 1.83476 1.85345 2.00859 2.00942 2.02629 2.04179 2.11493 2.16189 2.18837 2.21652 2.25913 2.28510 2.30042 2.31727 2.38780 2.40622 2.44211 2.47384 2.47743 2.51642 2.60558 2.62959 2.63657 2.64209 2.67226 2.72376 2.74333 2.78147 2.81902 2.86767 3.03847 3.06714 3.07568 3.08901 3.11805 3.12129 3.12780 3.13078 3.14544 3.15018 3.16461 3.18265 3.19699 3.21333 3.28447 3.30062 3.30883 3.33114 3.34866 3.35575 3.39116 3.63201 3.67408 3.69551 3.70848 3.72444 3.75355 3.79201 3.87435 3.88375 3.90155 3.91344 3.92156 3.93180 3.94612 4.96376 4.98918 4.99440 5.00300 5.01090 5.03531 5.05718 5.36084 5.36630 5.39222 5.42683 5.44387 5.45800 5.47934 5.62071 5.62874 5.64954 5.66064 5.67315 5.68366 5.70174 49.86226 49.88232 49.90204 49.90944 49.91781 49.93944 49.94831 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 O H H H O H O H H H O H O H H O H H O H H -0.696819 0.301776 0.359395 0.312279 -0.752850 0.433455 -0.629803 0.329465 0.305541 0.324213 -0.630487 0.361352 -0.614760 0.316851 0.350761 -0.767264 0.409105 0.301976 -0.647424 0.276464 0.356774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.035648 -0.013854 0.023875 0.043144 0.052853 -0.056183 -0.014186 -0.00000 1.43942569e+00 -6.79077220e-01 4.72863788e-01 6.42755171e+01 -1.82578129e+00 6.03793190e+01 8.09597236e-02 -8.69936044e-01 5.94306164e+01 -5.8205 -4.4770 -0.0008 0.0007 0.0007 2.2388 54.0419 62.8465 76.8188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0391 62.8456 76.8178 80.3657 98.6489 119.4769 157.8099 176.7007 186.8378 191.2158 206.1371 216.4550 226.2419 250.4703 265.3973 298.0338 312.7582 329.9667 335.5985 418.3244 426.9380 467.7321 468.6142 518.0400 528.0073 568.0715 624.4725 655.0727 680.6283 705.4243 712.6632 773.0231 822.0341 887.5442 998.8303 1140.2617 1640.0093 1644.7449 1653.8492 1679.7113 1684.0363 1716.7342 1738.4797 2983.1277 3276.9678 3491.7914 3522.6463 3570.9702 3608.4206 3672.7580 3695.4516 3703.3754 3746.8011 3873.5965 3883.5752 3886.4207 3896.1608 4.9735 5.9094 6.5093 6.4897 7.0851 4.5734 4.8770 1.4816 3.0880 4.5918 5.5197 5.4032 5.3466 5.8466 1.2296 4.2353 1.1989 4.3655 1.0479 1.0819 1.0758 1.0378 1.0721 1.0512 1.0521 1.0625 1.0839 1.0476 1.0729 1.0740 1.0453 1.0556 1.0525 1.0833 1.0454 1.0469 1.0741 1.0753 1.0710 1.0684 1.0766 1.0696 1.0685 1.0708 1.0661 1.0627 1.0629 1.0595 1.0568 1.0509 1.0618 1.0703 1.0813 1.0654 1.0684 1.0665 1.0697 0.0086 0.0138 0.0226 0.0247 0.0406 0.0385 0.0716 0.0273 0.0635 0.0989 0.1382 0.1492 0.1612 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF28 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.9880667283 21 21 21 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) -0.0187706758 0.000000 0.961733 0.000000 0.981122 1.562797 0.000000 1.962928 2.637824 2.350549 0.000000 2.769293 3.346459 1.822705 3.426083 0.000000 3.005060 3.752514 2.212327 3.501583 1.008555 0.000000 3.752872 4.619759 3.276153 3.992775 2.611002 1.609011 0.000000 3.933831 4.871277 3.592696 3.693304 3.082080 2.155708 0.973120 0.000000 3.472291 3.894364 2.497547 4.355749 0.962149 1.579199 3.077394 3.717532 0.000000 3.390885 4.221587 3.109403 3.876982 2.970884 2.083731 0.981121 1.510445 3.460647 0.000000 2.882710 3.597410 3.114393 0.971477 3.796071 3.765751 4.099522 3.595082 4.751961 4.139585 0.000000 3.148762 3.836337 3.102124 1.536309 3.392587 3.493965 4.085183 3.633613 4.310347 4.327256 0.976756 0.000000 2.913768 3.614087 3.198598 3.497919 4.019098 3.431004 2.772167 2.878006 4.640464 1.870195 3.959729 4.517488 0.000000 3.215393 4.019505 3.531169 3.211641 4.256539 3.610973 2.796835 2.564349 4.994163 2.090272 3.463110 4.097509 0.971262 0.000000 1.991140 2.652922 2.421184 2.847757 3.591125 3.229908 3.048200 3.196972 4.254924 2.270117 3.493249 4.038673 0.970591 1.534368 0.000000 4.013511 4.943832 4.116819 3.030932 4.327456 3.653851 2.842219 2.004116 5.178836 2.812509 2.675916 3.145775 2.887268 2.027120 3.161912 0.000000 3.510372 4.408946 3.664445 2.175743 4.034783 3.567554 3.200629 2.449885 4.959799 3.217329 1.696791 2.228913 3.173015 2.406489 3.142690 0.992404 0.000000 4.898545 5.808301 5.045468 3.715263 5.222463 4.542546 3.645224 2.737760 6.070804 3.660184 3.193914 3.677840 3.667419 2.735963 4.013872 0.961197 1.569939 0.000000 3.897586 4.489194 3.383587 3.044511 2.784873 3.147806 4.179896 3.956931 3.462811 4.722004 2.784630 1.838929 5.488607 5.247237 5.026984 4.302838 3.614084 4.886876 0.000000 4.479207 4.922145 3.948505 3.720851 3.338590 3.878062 5.049357 4.887660 3.855029 5.599167 3.509337 2.551536 6.352040 6.154848 5.823313 5.247279 4.521100 5.804416 0.960744 0.000000 3.431735 4.023798 2.734403 3.080998 1.840654 2.321117 3.577115 3.566819 2.485977 4.115636 3.072901 2.279788 5.019334 4.929886 4.552568 4.289830 3.721294 5.009348 0.977044 1.558608 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0963,-.8156,1.9238;.3418,-1.2456,2.7483;.56,-1.2908,1.2015;.5028,1.0457,1.4513;1.195,-1.717,-.4531;.3882,-1.4539,-.9981;-.9876,-.9544,-1.6665;-.9924,.0137,-1.7643;1.4359,-2.6054,-.7331;-1.6612,-1.0789,-.9641;.6771,1.8036,.869;1.4927,1.555,.3925;-2.4975,-.5504,.6231;-2.43,.3727,.3286;-1.7749,-.6532,1.2629;-1.4146,1.7179,-.7978;-.6287,1.8741,-.2122;-1.7011,2.5779,-1.1175;2.7345,.6007,-.5713;3.6783,.5141,-.4138;2.3642,-.303,-.6002; 1.3614358 1.0125973 0.9216276 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323492344680 -535.323492345 1 5.336087800922e+02 -2.058275062873e+03 5.933734943840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT26.300S Mon Apr 24 05:39:31 2023 -19.15176 -19.14889 -19.13401 -19.12601 -19.12060 -19.11419 -19.10952 -1.04606 -1.03429 -1.02349 -1.02013 -1.00851 -0.99821 -0.99522 -0.57340 -0.55640 -0.54867 -0.54241 -0.52544 -0.52173 -0.52005 -0.44926 -0.43622 -0.41701 -0.40508 -0.39582 -0.38736 -0.36385 -0.34955 -0.34368 -0.32798 -0.32558 -0.32247 -0.31329 -0.30234 -0.00977 0.02680 0.02974 0.03964 0.07664 0.08887 0.09234 0.10773 0.11050 0.12308 0.13218 0.14307 0.14962 0.15596 0.16455 0.17483 0.17713 0.18966 0.19560 0.20311 0.21127 0.22265 0.22454 0.23492 0.23923 0.24689 0.24841 0.25086 0.25527 0.25564 0.26791 0.27764 0.28353 0.29103 0.30805 0.31804 0.35012 0.39584 0.41802 0.43184 0.44615 0.46268 0.49478 0.50884 0.51267 0.52931 0.54300 0.54720 0.55862 0.56609 0.59764 0.60850 0.61423 0.62508 0.63556 0.64184 0.89726 0.90711 0.94490 0.95166 0.96476 0.98576 0.98710 0.99035 0.99872 1.00775 1.01857 1.03823 1.04382 1.05269 1.06036 1.06824 1.07183 1.08569 1.09102 1.09379 1.13417 1.20466 1.21638 1.23945 1.26371 1.27595 1.30124 1.31692 1.32334 1.33095 1.34388 1.36339 1.38868 1.39779 1.41741 1.42223 1.44469 1.48208 1.49240 1.50678 1.52041 1.54995 1.55238 1.57516 1.60261 1.61061 1.65216 1.68618 1.69359 1.71437 1.73054 1.75995 1.77100 1.80916 1.83476 1.85345 2.00859 2.00942 2.02629 2.04179 2.11493 2.16189 2.18837 2.21652 2.25913 2.28510 2.30042 2.31727 2.38780 2.40622 2.44211 2.47384 2.47743 2.51642 2.60558 2.62959 2.63657 2.64209 2.67226 2.72376 2.74333 2.78147 2.81902 2.86767 3.03847 3.06714 3.07568 3.08901 3.11805 3.12129 3.12780 3.13078 3.14544 3.15018 3.16461 3.18265 3.19699 3.21333 3.28447 3.30062 3.30883 3.33114 3.34866 3.35575 3.39116 3.63201 3.67408 3.69551 3.70848 3.72444 3.75355 3.79201 3.87435 3.88375 3.90155 3.91344 3.92156 3.93180 3.94612 4.96376 4.98918 4.99440 5.00300 5.01090 5.03531 5.05718 5.36084 5.36630 5.39222 5.42683 5.44387 5.45800 5.47934 5.62071 5.62874 5.64953 5.66063 5.67315 5.68366 5.70174 49.86226 49.88232 49.90204 49.90944 49.91781 49.93944 49.94831 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 O H H H O H O H H H O H O H H O H H O H H -0.696819 0.301776 0.359395 0.312279 -0.752850 0.433455 -0.629803 0.329465 0.305541 0.324213 -0.630487 0.361352 -0.614760 0.316851 0.350761 -0.767264 0.409105 0.301976 -0.647424 0.276464 0.356774 -0.00000 3.6587 -1.7260 1.2019 4.2201 -45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215 -1.5937 3.3286 -1.7349 -11.6199 2.4372 -6.4215 67.0852 -15.2365 29.8528 -0.4595 9.6305 -7.5654 4.1158 -7.4304 -11.3500 5.7793 -705.2378 -429.2086 -362.2450 -40.6225 25.4274 -80.7219 -35.2519 6.8992 -55.0741 -198.5720 -219.6982 -143.3246 2.8653 3.2141 -29.6718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234923 RMSD=2.052e-09 Dipole=-0.4439682,1.5929572,0.1485679 Quadrupole=-1.5327935,4.3759138,-2.8431203,-8.5449021,0.2127094,-4.1779537 PG=C01 [X(H14O7)] 0 0.0233956274 1.1779009871 -1.7327001329 0 -0.0383804481 1.8723600653 -2.3951505821 0 -0.708216775 1.3216823211 -1.0949933392 0 1.5298477888 0.9165398505 -0.5016925807 0 -1.7741182756 1.1519172728 0.373777948 0 -1.7461644888 0.1480643679 0.4669535825 0 -1.5461594133 -1.4482525858 0.4407452118 0 -0.7004870879 -1.6971134863 0.8528972353 0 -2.7021953934 1.4035500732 0.4067013475 0 -1.3687733113 -1.6581410901 -0.5011033183 0 1.9852505069 0.6295691196 0.3070245789 0 1.5568851875 1.145492749 1.017220152 0 -0.2345743913 -1.7132542614 -1.9870998167 0 0.4895675629 -1.9860898607 -1.4001336841 0 -0.0767877394 -0.7681649408 -2.1418791903 0 1.2531985469 -1.9386431007 0.4770533492 0 1.625151771 -1.0186468448 0.4881706842 0 1.9129690095 -2.5123579891 0.8763692318 0 0.2815673364 1.9335430577 2.0822091165 0 0.2566646153 2.8312132549 2.423672712 0 -0.5526949654 1.7885700138 1.5947630245 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF28 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.9880667283 21 21 21 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) -0.0187706758 0.000000 0.961733 0.000000 0.981122 1.562797 0.000000 1.962928 2.637824 2.350549 0.000000 2.769293 3.346459 1.822705 3.426083 0.000000 3.005060 3.752514 2.212327 3.501583 1.008555 0.000000 3.752872 4.619759 3.276153 3.992775 2.611002 1.609011 0.000000 3.933831 4.871277 3.592696 3.693304 3.082080 2.155708 0.973120 0.000000 3.472291 3.894364 2.497547 4.355749 0.962149 1.579199 3.077394 3.717532 0.000000 3.390885 4.221587 3.109403 3.876982 2.970884 2.083731 0.981121 1.510445 3.460647 0.000000 2.882710 3.597410 3.114393 0.971477 3.796071 3.765751 4.099522 3.595082 4.751961 4.139585 0.000000 3.148762 3.836337 3.102124 1.536309 3.392587 3.493965 4.085183 3.633613 4.310347 4.327256 0.976756 0.000000 2.913768 3.614087 3.198598 3.497919 4.019098 3.431004 2.772167 2.878006 4.640464 1.870195 3.959729 4.517488 0.000000 3.215393 4.019505 3.531169 3.211641 4.256539 3.610973 2.796835 2.564349 4.994163 2.090272 3.463110 4.097509 0.971262 0.000000 1.991140 2.652922 2.421184 2.847757 3.591125 3.229908 3.048200 3.196972 4.254924 2.270117 3.493249 4.038673 0.970591 1.534368 0.000000 4.013511 4.943832 4.116819 3.030932 4.327456 3.653851 2.842219 2.004116 5.178836 2.812509 2.675916 3.145775 2.887268 2.027120 3.161912 0.000000 3.510372 4.408946 3.664445 2.175743 4.034783 3.567554 3.200629 2.449885 4.959799 3.217329 1.696791 2.228913 3.173015 2.406489 3.142690 0.992404 0.000000 4.898545 5.808301 5.045468 3.715263 5.222463 4.542546 3.645224 2.737760 6.070804 3.660184 3.193914 3.677840 3.667419 2.735963 4.013872 0.961197 1.569939 0.000000 3.897586 4.489194 3.383587 3.044511 2.784873 3.147806 4.179896 3.956931 3.462811 4.722004 2.784630 1.838929 5.488607 5.247237 5.026984 4.302838 3.614084 4.886876 0.000000 4.479207 4.922145 3.948505 3.720851 3.338590 3.878062 5.049357 4.887660 3.855029 5.599167 3.509337 2.551536 6.352040 6.154848 5.823313 5.247279 4.521100 5.804416 0.960744 0.000000 3.431735 4.023798 2.734403 3.080998 1.840654 2.321117 3.577115 3.566819 2.485977 4.115636 3.072901 2.279788 5.019334 4.929886 4.552568 4.289830 3.721294 5.009348 0.977044 1.558608 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0963,-.8156,1.9238;.3418,-1.2456,2.7483;.56,-1.2908,1.2015;.5028,1.0457,1.4513;1.195,-1.717,-.4531;.3882,-1.4539,-.9981;-.9876,-.9544,-1.6665;-.9924,.0137,-1.7643;1.4359,-2.6054,-.7331;-1.6612,-1.0789,-.9641;.6771,1.8036,.869;1.4927,1.555,.3925;-2.4975,-.5504,.6231;-2.43,.3727,.3286;-1.7749,-.6532,1.2629;-1.4146,1.7179,-.7978;-.6287,1.8741,-.2122;-1.7011,2.5779,-1.1175;2.7345,.6007,-.5713;3.6783,.5141,-.4138;2.3642,-.303,-.6002; 1.3614358 1.0125973 0.9216276 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323492344679 -535.323492345 1 5.336087800922e+02 -2.058275062873e+03 5.933734943840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1991 172.22 0.0257 0.000 35 36 0.69614 -535.058929484 2 Singlet-A 7.4433 166.57 0.0374 0.000 34 36 0.69726 3 Singlet-A 7.6715 161.62 0.0142 0.000 31 36 -0.41999 31 37 -0.14475 31 39 0.10280 32 36 0.19148 33 36 0.48712 4 Singlet-A 7.7165 160.67 0.0335 0.000 31 36 0.32135 32 36 -0.38517 33 36 0.45962 5 Singlet-A 7.8114 158.72 0.0507 0.000 31 36 0.39657 32 36 0.51079 32 38 0.15471 33 36 0.12805 33 38 0.12010 6 Singlet-A 7.9883 155.21 0.0266 0.000 30 36 0.66386 30 37 -0.11748 30 38 -0.11047 7 Singlet-A 8.1724 151.71 0.0624 0.000 29 36 0.63283 30 37 0.10993 35 38 -0.22441 8 Singlet-A 8.1951 151.29 0.0489 0.000 29 36 0.19178 35 37 -0.41071 35 38 0.51428 9 Singlet-A 8.2919 149.52 0.0048 0.000 29 36 0.11649 35 37 0.54389 35 38 0.39991 35 39 0.10604 10 Singlet-A 8.4349 146.99 0.0256 0.000 31 38 -0.14338 32 36 0.13186 32 37 0.11538 32 38 -0.29111 33 36 0.11741 33 38 -0.29367 34 37 -0.21380 34 38 0.40948 11 Singlet-A 8.4916 146.01 0.0198 0.000 32 36 0.10756 32 38 -0.21586 33 37 0.10436 33 38 -0.25339 34 37 0.52470 34 38 -0.22045 12 Singlet-A 8.5166 145.58 0.0184 0.000 32 38 0.14951 33 38 0.15459 34 37 0.40468 34 38 0.51124 13 Singlet-A 8.5869 144.39 0.0152 0.000 28 36 0.13387 31 36 -0.20754 31 37 0.46337 31 39 -0.33505 32 37 -0.14611 32 39 0.11686 33 37 -0.18034 14 Singlet-A 8.7009 142.50 0.0127 0.000 35 39 0.66728 15 Singlet-A 8.7464 141.76 0.0047 0.000 28 36 -0.28776 32 37 -0.30302 32 38 0.28386 33 37 0.33626 33 38 -0.27578 16 Singlet-A 8.8074 140.77 0.0158 0.000 28 36 0.53688 32 38 0.16277 33 37 0.21480 33 38 -0.11961 34 39 0.28011 35 39 -0.10363 17 Singlet-A 8.8407 140.24 0.0068 0.000 32 37 -0.16324 32 38 -0.31888 33 37 0.36899 33 38 0.41348 33 39 0.11742 34 39 0.15454 18 Singlet-A 8.8916 139.44 0.0080 0.000 28 36 -0.23167 33 37 -0.22353 34 39 0.60659 19 Singlet-A 8.9971 137.80 0.0141 0.000 30 37 0.17695 31 38 0.32994 31 39 -0.22795 32 37 0.44125 32 39 0.13989 33 37 0.21309 20 Singlet-A 9.0174 137.49 0.0014 0.000 28 36 -0.14392 31 37 0.37756 31 38 -0.33467 31 39 0.13399 32 37 0.28985 32 38 0.25469 33 37 0.13596 33 38 0.13271 PT1679S Mon Apr 24 05:43:02 2023 -19.15176 -19.14889 -19.13401 -19.12601 -19.12060 -19.11419 -19.10952 -1.04606 -1.03429 -1.02349 -1.02013 -1.00851 -0.99821 -0.99522 -0.57340 -0.55640 -0.54867 -0.54241 -0.52544 -0.52173 -0.52005 -0.44926 -0.43622 -0.41701 -0.40508 -0.39582 -0.38736 -0.36385 -0.34955 -0.34368 -0.32798 -0.32558 -0.32247 -0.31329 -0.30234 -0.00977 0.02680 0.02974 0.03964 0.07664 0.08887 0.09234 0.10773 0.11050 0.12308 0.13218 0.14307 0.14962 0.15596 0.16455 0.17483 0.17713 0.18966 0.19560 0.20311 0.21127 0.22265 0.22454 0.23492 0.23923 0.24689 0.24841 0.25086 0.25527 0.25564 0.26791 0.27764 0.28353 0.29103 0.30805 0.31804 0.35012 0.39584 0.41802 0.43184 0.44615 0.46268 0.49478 0.50884 0.51267 0.52931 0.54300 0.54720 0.55862 0.56609 0.59764 0.60850 0.61423 0.62508 0.63556 0.64184 0.89726 0.90711 0.94490 0.95166 0.96476 0.98576 0.98710 0.99035 0.99872 1.00775 1.01857 1.03823 1.04382 1.05269 1.06036 1.06824 1.07183 1.08569 1.09102 1.09379 1.13417 1.20466 1.21638 1.23945 1.26371 1.27595 1.30124 1.31692 1.32334 1.33095 1.34388 1.36339 1.38868 1.39779 1.41741 1.42223 1.44469 1.48208 1.49240 1.50678 1.52041 1.54995 1.55238 1.57516 1.60261 1.61061 1.65216 1.68618 1.69359 1.71437 1.73054 1.75995 1.77100 1.80916 1.83476 1.85345 2.00859 2.00942 2.02629 2.04179 2.11493 2.16189 2.18837 2.21652 2.25913 2.28510 2.30042 2.31727 2.38780 2.40622 2.44211 2.47384 2.47743 2.51642 2.60558 2.62959 2.63657 2.64209 2.67226 2.72376 2.74333 2.78147 2.81902 2.86767 3.03847 3.06714 3.07568 3.08901 3.11805 3.12129 3.12780 3.13078 3.14544 3.15018 3.16461 3.18265 3.19699 3.21333 3.28447 3.30062 3.30883 3.33114 3.34866 3.35575 3.39116 3.63201 3.67408 3.69551 3.70848 3.72444 3.75355 3.79201 3.87435 3.88375 3.90155 3.91344 3.92156 3.93180 3.94612 4.96376 4.98918 4.99440 5.00300 5.01090 5.03531 5.05718 5.36084 5.36630 5.39222 5.42683 5.44387 5.45800 5.47934 5.62071 5.62874 5.64953 5.66063 5.67315 5.68366 5.70174 49.86226 49.88232 49.90204 49.90944 49.91781 49.93944 49.94831 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 O H H H O H O H H H O H O H H O H H O H H -0.696819 0.301776 0.359395 0.312279 -0.752850 0.433455 -0.629803 0.329465 0.305541 0.324213 -0.630487 0.361352 -0.614760 0.316851 0.350761 -0.767264 0.409105 0.301976 -0.647424 0.276464 0.356774 -0.00000 3.6587 -1.7260 1.2019 4.2201 -45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215 -1.5937 3.3286 -1.7349 -11.6199 2.4372 -6.4215 67.0852 -15.2365 29.8528 -0.4595 9.6305 -7.5654 4.1158 -7.4304 -11.3500 5.7793 -705.2378 -429.2086 -362.2450 -40.6225 25.4274 -80.7219 -35.2519 6.8992 -55.0741 -198.5720 -219.6982 -143.3246 2.8653 3.2141 -29.6718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF28gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234923 RMSD=2.052e-09 PG=C01 [X(H14O7)] 0 0.0233956274 1.1779009871 -1.7327001329 0 -0.0383804481 1.8723600653 -2.3951505821 0 -0.708216775 1.3216823211 -1.0949933392 0 1.5298477888 0.9165398505 -0.5016925807 0 -1.7741182756 1.1519172728 0.373777948 0 -1.7461644888 0.1480643679 0.4669535825 0 -1.5461594133 -1.4482525858 0.4407452118 0 -0.7004870879 -1.6971134863 0.8528972353 0 -2.7021953934 1.4035500732 0.4067013475 0 -1.3687733113 -1.6581410901 -0.5011033183 0 1.9852505069 0.6295691196 0.3070245789 0 1.5568851875 1.145492749 1.017220152 0 -0.2345743913 -1.7132542614 -1.9870998167 0 0.4895675629 -1.9860898607 -1.4001336841 0 -0.0767877394 -0.7681649408 -2.1418791903 0 1.2531985469 -1.9386431007 0.4770533492 0 1.625151771 -1.0186468448 0.4881706842 0 1.9129690095 -2.5123579891 0.8763692318 0 0.2815673364 1.9335430577 2.0822091165 0 0.2566646153 2.8312132549 2.423672712 0 -0.5526949654 1.7885700138 1.5947630245 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0234,1.1779,-1.7327;-.0384,1.8724,-2.3952;-.7082,1.3217,-1.095;1.5298,.9165,-.5017;-1.7741,1.1519,.3738;-1.7462,.1481,.467;-1.5462,-1.4483,.4407;-.7005,-1.6971,.8529;-2.7022,1.4036,.4067;-1.3688,-1.6581,-.5011;1.9853,.6296,.307;1.5569,1.1455,1.0172;-.2346,-1.7133,-1.9871;.4896,-1.9861,-1.4001;-.0768,-.7682,-2.1419;1.2532,-1.9386,.4771;1.6252,-1.0186,.4882;1.913,-2.5124,.8764;.2816,1.9335,2.0822;.2567,2.8312,2.4237;-.5527,1.7886,1.5948; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF28 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 395.9880667283 21 21 21 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) -0.0187706758 0.000000 0.961733 0.000000 0.981122 1.562797 0.000000 1.962928 2.637824 2.350549 0.000000 2.769293 3.346459 1.822705 3.426083 0.000000 3.005060 3.752514 2.212327 3.501583 1.008555 0.000000 3.752872 4.619759 3.276153 3.992775 2.611002 1.609011 0.000000 3.933831 4.871277 3.592696 3.693304 3.082080 2.155708 0.973120 0.000000 3.472291 3.894364 2.497547 4.355749 0.962149 1.579199 3.077394 3.717532 0.000000 3.390885 4.221587 3.109403 3.876982 2.970884 2.083731 0.981121 1.510445 3.460647 0.000000 2.882710 3.597410 3.114393 0.971477 3.796071 3.765751 4.099522 3.595082 4.751961 4.139585 0.000000 3.148762 3.836337 3.102124 1.536309 3.392587 3.493965 4.085183 3.633613 4.310347 4.327256 0.976756 0.000000 2.913768 3.614087 3.198598 3.497919 4.019098 3.431004 2.772167 2.878006 4.640464 1.870195 3.959729 4.517488 0.000000 3.215393 4.019505 3.531169 3.211641 4.256539 3.610973 2.796835 2.564349 4.994163 2.090272 3.463110 4.097509 0.971262 0.000000 1.991140 2.652922 2.421184 2.847757 3.591125 3.229908 3.048200 3.196972 4.254924 2.270117 3.493249 4.038673 0.970591 1.534368 0.000000 4.013511 4.943832 4.116819 3.030932 4.327456 3.653851 2.842219 2.004116 5.178836 2.812509 2.675916 3.145775 2.887268 2.027120 3.161912 0.000000 3.510372 4.408946 3.664445 2.175743 4.034783 3.567554 3.200629 2.449885 4.959799 3.217329 1.696791 2.228913 3.173015 2.406489 3.142690 0.992404 0.000000 4.898545 5.808301 5.045468 3.715263 5.222463 4.542546 3.645224 2.737760 6.070804 3.660184 3.193914 3.677840 3.667419 2.735963 4.013872 0.961197 1.569939 0.000000 3.897586 4.489194 3.383587 3.044511 2.784873 3.147806 4.179896 3.956931 3.462811 4.722004 2.784630 1.838929 5.488607 5.247237 5.026984 4.302838 3.614084 4.886876 0.000000 4.479207 4.922145 3.948505 3.720851 3.338590 3.878062 5.049357 4.887660 3.855029 5.599167 3.509337 2.551536 6.352040 6.154848 5.823313 5.247279 4.521100 5.804416 0.960744 0.000000 3.431735 4.023798 2.734403 3.080998 1.840654 2.321117 3.577115 3.566819 2.485977 4.115636 3.072901 2.279788 5.019334 4.929886 4.552568 4.289830 3.721294 5.009348 0.977044 1.558608 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0963,-.8156,1.9238;.3418,-1.2456,2.7483;.56,-1.2908,1.2015;.5028,1.0457,1.4513;1.195,-1.717,-.4531;.3882,-1.4539,-.9981;-.9876,-.9544,-1.6665;-.9924,.0137,-1.7643;1.4359,-2.6054,-.7331;-1.6612,-1.0789,-.9641;.6771,1.8036,.869;1.4927,1.555,.3925;-2.4975,-.5504,.6231;-2.43,.3727,.3286;-1.7749,-.6532,1.2629;-1.4146,1.7179,-.7978;-.6287,1.8741,-.2122;-1.7011,2.5779,-1.1175;2.7345,.6007,-.5713;3.6783,.5141,-.4138;2.3642,-.303,-.6002; 1.3614358 1.0125973 0.9216276 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= 399 RedAO= T EigKep= 2.49D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.329143873027 -535.345142866262 -0.015998993235 -535.345250282077 -0.000107415814 -535.345318557279 -0.000068275202 -535.345333136125 -0.000014578846 -535.345333387052 -0.000000250927 -535.345333429673 -0.000000042621 -535.345333434692 -0.000000005019 -535.345333434725 -0.000000000033 -535.345333435 9 5.335470718463e+02 -2.058359003684e+03 5.934973023505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT505.600S Mon Apr 24 05:44:05 2023 -19.14946 -19.14646 -19.13279 -19.12450 -19.12006 -19.11360 -19.10976 -1.04291 -1.03117 -1.02093 -1.01782 -1.00636 -0.99611 -0.99340 -0.57004 -0.55329 -0.54585 -0.53980 -0.52363 -0.52012 -0.51838 -0.44765 -0.43536 -0.41602 -0.40415 -0.39557 -0.38777 -0.36411 -0.34781 -0.34208 -0.32739 -0.32483 -0.32203 -0.31314 -0.30301 -0.00967 0.02651 0.02860 0.03921 0.07561 0.08840 0.09136 0.10815 0.11096 0.12299 0.13160 0.14226 0.14900 0.15549 0.16231 0.17280 0.17618 0.18757 0.19339 0.19984 0.20764 0.21870 0.22159 0.23136 0.23502 0.24499 0.24594 0.24850 0.25200 0.25426 0.26486 0.27240 0.27960 0.28998 0.30033 0.31030 0.34052 0.37512 0.40443 0.41815 0.42810 0.44416 0.45739 0.47154 0.48528 0.49202 0.50636 0.51723 0.52381 0.52711 0.53744 0.54925 0.55251 0.56458 0.58344 0.59268 0.60828 0.61969 0.64279 0.65691 0.66630 0.67980 0.69048 0.69472 0.71102 0.74483 0.74988 0.76629 0.79047 0.80000 0.80590 0.82253 0.82827 0.83728 0.85178 0.85710 0.87358 0.87434 0.88361 0.89554 0.90053 0.91868 0.92014 0.93580 0.93845 0.95063 0.96021 0.96936 0.98867 0.99412 1.00691 1.00751 1.02380 1.03007 1.03782 1.05235 1.06352 1.07103 1.07568 1.08355 1.09553 1.10304 1.11575 1.11728 1.12969 1.14239 1.15196 1.16985 1.18763 1.19315 1.20023 1.22656 1.23288 1.25581 1.26383 1.27616 1.28770 1.29749 1.30123 1.32449 1.33491 1.35379 1.37451 1.37710 1.38493 1.39851 1.42388 1.42782 1.46895 1.47569 1.48575 1.50580 1.52003 1.53920 1.54014 1.55805 1.57395 1.60610 1.61847 1.65591 1.67547 1.70502 1.72230 1.74143 1.78799 1.85416 1.86486 1.90580 1.92675 1.94028 1.94991 1.99219 2.01797 2.02958 2.08097 2.11761 2.14854 2.17238 2.23497 2.24751 2.29496 2.64614 2.66906 2.69709 2.70860 2.72304 2.73742 2.75113 2.79926 2.84309 2.86140 2.89698 2.93511 2.97369 2.98383 3.07637 3.11851 3.12992 3.15915 3.17146 3.17722 3.18884 3.21210 3.25383 3.28172 3.29971 3.31875 3.32136 3.34580 3.35756 3.37295 3.38115 3.39728 3.41227 3.42169 3.42849 3.43567 3.44340 3.45395 3.46272 3.47255 3.49078 3.49181 3.50456 3.51431 3.52875 3.54246 3.55338 3.58416 3.62857 3.77004 3.80680 3.82841 3.85306 3.86789 3.91911 3.93042 3.98815 4.00840 4.04103 4.05220 4.07423 4.09626 4.13884 4.15698 4.16541 4.17462 4.21281 4.23267 4.27295 4.29835 4.31131 4.32263 4.33482 4.34724 4.37250 4.38732 4.42830 4.61914 4.62653 4.63865 4.64692 4.68017 4.70252 4.73088 4.80750 4.82573 4.83473 4.84477 4.86043 4.87212 4.89161 5.02571 5.04592 5.06822 5.07549 5.08782 5.10425 5.13432 5.15553 5.18045 5.18740 5.19077 5.21492 5.22005 5.22598 5.23753 5.25708 5.27090 5.27822 5.28617 5.29894 5.31470 5.33416 5.33614 5.34561 5.35380 5.36897 5.39573 5.42139 5.43072 5.45292 5.46765 5.47334 5.48399 5.49343 5.50575 5.52312 5.55585 5.56840 5.58193 5.59503 5.60063 5.60814 5.61490 5.62896 5.64214 5.65226 5.70742 5.73080 5.74546 5.76209 5.76581 5.78416 5.79030 5.80445 5.85093 5.88706 6.87713 6.95402 6.96328 6.97695 6.99103 6.99505 7.01247 7.02898 7.03750 7.04754 7.06948 7.08403 7.08818 7.14381 14.33991 14.34289 14.34554 14.35204 14.38219 14.38982 14.39724 14.40077 14.40666 14.41614 14.41688 14.42264 14.43600 14.44604 14.44991 14.45532 14.46466 14.47172 14.48163 14.48460 14.49403 14.64047 14.66074 14.66388 14.67360 14.67996 14.69213 14.72089 15.01529 15.04652 15.06655 15.06988 15.09354 15.09489 15.11021 49.98300 49.99132 50.02496 50.04074 50.05029 50.05587 50.07125 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 O H H H O H O H H H O H O H H O H H O H H -0.636349 0.262063 0.374113 0.304031 -0.771680 0.521492 -0.644972 0.292538 0.261561 0.330231 -0.665651 0.370745 -0.614714 0.296886 0.327459 -0.709591 0.458870 0.261567 -0.637127 0.231941 0.386587 -0.00000 3.4235 -1.6440 1.1072 3.9559 -45.3999 -40.6345 -45.6175 -10.8531 2.3261 -6.1529 -1.5160 3.2495 -1.7335 -10.8531 2.3261 -6.1529 63.2748 -14.2857 28.8585 -0.2908 9.0985 -7.5441 3.7186 -7.3101 -11.1399 5.5913 -699.6367 -427.5656 -359.3419 -35.1889 23.8845 -77.6334 -32.8315 7.1583 -53.1612 -196.3539 -219.0904 -142.2480 1.4224 3.1902 -28.1206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3453334 RMSD=8.024e-09 Dipole=-0.4285958,1.4895759,0.1403791 Quadrupole=-1.4437668,4.1101971,-2.6664303,-8.0455514,0.3323365,-3.9401977 PG=C01 [X(H14O7)] 0 0.0233956274 1.1779009871 -1.7327001329 0 -0.0383804481 1.8723600653 -2.3951505821 0 -0.708216775 1.3216823211 -1.0949933392 0 1.5298477888 0.9165398505 -0.5016925807 0 -1.7741182756 1.1519172728 0.373777948 0 -1.7461644888 0.1480643679 0.4669535825 0 -1.5461594133 -1.4482525858 0.4407452118 0 -0.7004870879 -1.6971134863 0.8528972353 0 -2.7021953934 1.4035500732 0.4067013475 0 -1.3687733113 -1.6581410901 -0.5011033183 0 1.9852505069 0.6295691196 0.3070245789 0 1.5568851875 1.145492749 1.017220152 0 -0.2345743913 -1.7132542614 -1.9870998167 0 0.4895675629 -1.9860898607 -1.4001336841 0 -0.0767877394 -0.7681649408 -2.1418791903 0 1.2531985469 -1.9386431007 0.4770533492 0 1.625151771 -1.0186468448 0.4881706842 0 1.9129690095 -2.5123579891 0.8763692318 0 0.2815673364 1.9335430577 2.0822091165 0 0.2566646153 2.8312132549 2.423672712 0 -0.5526949654 1.7885700138 1.5947630245