Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF30 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:-.8412,1.5546,-1.2861;-.223,2.1051,-.7715;-1.4282,1.1629,-.6256;2.961,-.2605,.4334;.115,-.9745,2.0849;.8882,-.5855,1.6258;-1.205,-2.3868,-.6425;-1.7864,-2.7777,-1.2963;.1074,-1.8962,1.8125;-1.7133,-1.672,-.2183;2.0534,.0477,.4489;1.616,-.2551,-.4135;.7564,-.609,-1.6577;.158,-1.3382,-1.4167;.1696,.1818,-1.7091;-2.0536,-.1611,.7754;-1.2728,-.3443,1.3559;-2.8041,-.0319,1.3575;1.204,2.7116,.258;1.6173,1.8484,.4361;1.8207,3.1786,-.3078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071376/Gau-22542.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071376/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF30/ #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/ CONF30 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 R22 1 1 1 2 4 5 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 17 11 8 10 14 16 12 20 13 14 15 17 18 20 21 0.9746 0.9666 1.7565 1.8613 0.9587 0.9798 0.9611 1.6895 1.773 0.9583 0.9743 1.8859 1.8401 1.0133 1.8528 1.5531 0.9736 0.9861 0.99 0.9586 0.9734 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 6 6 9 8 8 10 7 4 4 4 6 6 12 12 12 14 7 1 10 10 17 2 2 20 11 1 1 1 2 5 5 5 7 7 7 10 11 11 11 11 11 11 13 13 13 14 15 16 16 16 19 19 19 20 3 15 15 19 9 17 17 10 14 14 16 6 12 20 12 20 20 14 15 15 13 13 17 18 18 20 21 21 19 104.6725 101.7459 101.3762 164.2325 104.7287 107.3343 103.2332 106.2532 112.655 98.5079 159.0633 121.2092 107.3891 122.3513 100.0545 101.3622 100.5389 108.2145 100.8536 104.3469 164.2036 163.0795 91.0853 125.6924 106.6428 97.9154 109.0028 105.4759 164.3643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 5 11 5 5 11 5 6 12 17 6 12 17 11 13 16 11 13 16 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 169.4226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7593 181.6869 188.7827 184.6882 165.4374 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 15 2 3 1 1 9 9 9 17 17 17 6 6 9 9 8 14 8 10 7 7 4 4 6 6 20 20 4 6 12 12 15 12 14 2 21 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 2 2 15 15 19 19 11 11 11 11 11 11 16 16 16 16 10 10 14 14 16 16 13 13 13 13 13 13 20 20 20 14 14 15 15 20 20 19 19 13 13 20 21 4 12 20 4 12 20 10 18 10 18 16 16 13 13 17 18 14 15 14 15 14 15 19 19 19 7 7 1 1 11 11 84.7442 -20.4863 59.0018 -48.8004 -6.3236 103.1158 -59.3249 55.8048 157.7108 -165.2708 -50.1411 51.7648 87.981 -146.5436 -20.3193 105.1561 -164.077 -47.3786 123.58 11.92 -29.9433 -141.432 105.1389 -147.0255 -22.9123 84.9233 -125.3519 -17.5163 137.8155 -83.3408 19.2811 66.5378 -40.247 -35.5035 76.6786 6.8531 -105.4564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.2307597669 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= 3.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00216 0.00373 0.00527 0.00574 0.00671 0.00877 0.00895 0.01481 0.02049 0.02274 0.02727 0.03050 0.03520 0.04263 0.04307 0.04724 0.05042 0.05135 0.05495 0.05680 0.05763 0.06053 0.06301 0.06908 0.07044 0.07788 0.08063 0.08155 0.08417 0.08934 0.09797 0.10983 0.11397 0.12110 0.12665 0.13627 0.15747 0.16625 0.18349 0.19436 0.21510 0.43729 0.46452 0.48040 0.48744 0.50271 0.51242 0.52072 0.52549 0.54199 0.55672 0.55813 0.55850 0.55915 0.57480 0.72400 -2.27066094e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.84361 1.83551 3.37438 3.53201 1.81722 1.84610 1.82788 3.27536 3.52624 1.81706 1.84638 3.68253 3.56258 1.89828 3.48614 3.08278 1.83685 1.86410 1.87210 1.81725 1.84648 1.81604 1.82468 1.80007 1.80269 2.81524 1.82541 1.96965 1.71230 1.86758 2.15844 1.80878 2.60836 2.15967 1.87622 2.17123 1.68063 1.70369 1.78409 1.92797 1.77356 1.81513 2.77993 2.84597 1.54981 2.28261 1.87189 1.78894 2.17279 1.85992 2.82123 2.90958 2.97346 3.15363 3.35655 3.27117 2.75971 1.30035 -0.57972 1.04777 -0.84888 0.26174 2.36380 -1.25303 0.70676 2.49343 -3.00646 -1.04668 0.73999 1.72920 -2.30719 -0.12459 2.12220 2.95362 -1.02356 2.69779 0.57642 -0.42414 -2.37788 1.83262 -2.56818 -0.40946 1.47292 -2.11708 -0.23470 2.76109 -1.07136 0.64202 1.03356 -0.85723 -0.69675 1.30652 -0.27561 -2.58208 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00020 0.00085 -0.00000 -0.00003 -0.00003 -0.00066 0.00001 -0.00001 0.00001 0.00017 -0.00052 0.00000 -0.00021 -0.00020 0.00001 0.00003 0.00005 -0.00001 0.00003 0.00002 0.00006 0.00025 0.00014 -0.00040 -0.00003 0.00021 0.00034 -0.00001 -0.00030 0.00013 0.00062 -0.00043 -0.00001 0.00010 -0.00024 0.00035 0.00024 0.00074 0.00025 -0.00014 -0.00032 -0.00060 -0.00024 -0.00013 -0.00000 0.00003 -0.00023 -0.00005 -0.00044 -0.00035 0.00025 -0.00009 0.00012 -0.00013 0.00062 -0.00265 -0.00290 -0.00039 -0.00058 0.00318 0.00299 0.00081 0.00041 0.00061 0.00047 0.00006 0.00027 0.00038 0.00029 0.00014 0.00005 0.00164 0.00136 -0.00088 -0.00079 -0.00082 -0.00055 -0.00040 -0.00021 0.00024 0.00043 -0.00012 0.00007 0.00104 0.00089 0.00077 -0.00033 -0.00084 0.00092 0.00176 -0.00142 -0.00114 -0.00001 -0.00001 -0.00033 -0.00013 0.00001 0.00002 0.00001 0.00014 -0.00003 -0.00001 0.00001 -0.00016 -0.00041 0.00004 -0.00051 -0.00020 -0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00003 0.00013 0.00014 -0.00011 0.00009 0.00033 -0.00001 -0.00001 0.00021 0.00005 0.00009 0.00006 -0.00012 0.00010 0.00007 0.00001 -0.00017 -0.00022 -0.00010 -0.00004 0.00009 -0.00008 0.00025 0.00026 0.00005 0.00008 0.00031 -0.00001 -0.00009 -0.00025 0.00038 -0.00003 -0.00033 0.00014 -0.00072 0.00016 -0.00004 -0.00046 -0.00058 0.00003 0.00029 0.00022 0.00020 0.00004 0.00011 0.00009 -0.00007 -0.00032 -0.00008 -0.00034 -0.00010 -0.00034 -0.00006 0.00010 -0.00009 -0.00017 -0.00055 0.00003 -0.00008 0.00006 -0.00005 0.00005 -0.00006 -0.00031 -0.00011 -0.00006 0.00008 0.00030 0.00044 0.00015 0.00006 -0.00035 -0.00006 -0.00000 -0.00053 0.00072 0.00000 -0.00001 -0.00002 -0.00051 -0.00003 -0.00001 0.00002 0.00001 -0.00093 0.00005 -0.00072 -0.00040 0.00000 0.00006 0.00002 -0.00001 0.00006 0.00001 0.00009 0.00038 0.00028 -0.00050 0.00006 0.00054 0.00033 -0.00002 -0.00009 0.00018 0.00071 -0.00037 -0.00013 0.00019 -0.00017 0.00036 0.00007 0.00052 0.00015 -0.00018 -0.00023 -0.00068 0.00001 0.00013 0.00005 0.00011 0.00008 -0.00006 -0.00053 -0.00060 0.00063 -0.00012 -0.00022 0.00001 -0.00011 -0.00249 -0.00295 -0.00085 -0.00116 0.00321 0.00328 0.00104 0.00061 0.00066 0.00058 0.00015 0.00020 0.00006 0.00021 -0.00020 -0.00005 0.00131 0.00131 -0.00078 -0.00087 -0.00099 -0.00110 -0.00036 -0.00028 0.00030 0.00038 -0.00007 0.00001 0.00073 0.00078 0.00071 -0.00026 -0.00054 0.00136 0.00191 -0.00136 -0.00149 1.84356 1.83551 3.37386 3.53274 1.81723 1.84610 1.82786 3.27485 3.52621 1.81705 1.84640 3.68254 3.56165 1.89833 3.48542 3.08238 1.83685 1.86416 1.87212 1.81724 1.84654 1.81605 1.82477 1.80045 1.80296 2.81473 1.82547 1.97019 1.71263 1.86757 2.15835 1.80896 2.60908 2.15930 1.87609 2.17142 1.68046 1.70405 1.78416 1.92848 1.77371 1.81495 2.77971 2.84529 1.54982 2.28274 1.87194 1.78905 2.17287 1.85986 2.82070 2.90898 2.97409 3.15351 3.35634 3.27118 2.75960 1.29786 -0.58266 1.04691 -0.85004 0.26495 2.36708 -1.25199 0.70737 2.49408 -3.00589 -1.04653 0.74019 1.72927 -2.30698 -0.12479 2.12215 2.95492 -1.02225 2.69701 0.57555 -0.42512 -2.37898 1.83226 -2.56846 -0.40916 1.47330 -2.11715 -0.23469 2.76181 -1.07058 0.64273 1.03330 -0.85777 -0.69539 1.30843 -0.27698 -2.58357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.001501 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.081240e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 17 11 8 10 14 16 12 20 13 14 15 17 18 20 21 0.9756 0.9713 1.7856 1.8691 0.9616 0.9769 0.9673 1.7332 1.866 0.9615 0.9771 1.9487 1.8852 1.0045 1.8448 1.6313 0.972 0.9864 0.9907 0.9616 0.9771 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 6 6 9 8 8 10 7 4 4 4 6 6 12 12 12 14 7 1 10 10 17 2 2 20 11 1 1 1 2 5 5 5 7 7 7 10 11 11 11 11 11 11 13 13 13 14 15 16 16 16 19 19 19 20 3 15 15 19 9 17 17 10 14 14 16 6 12 20 12 20 20 14 15 15 13 13 17 18 18 20 21 21 19 104.5463 103.1365 103.2863 161.3011 104.5883 112.8525 98.1075 107.0046 123.6693 103.6354 149.4483 123.7398 107.4997 124.4023 96.293 97.6145 102.2209 110.4644 101.6175 103.9992 159.2784 163.0623 88.7974 130.7839 107.2516 102.4985 124.4915 106.5656 161.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 5 11 5 5 11 6 12 17 6 12 11 13 16 11 13 3 2 2 3 2 -1 -1 -1 -2 -2 166.7067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3668 180.6898 192.3164 187.4242 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 15 2 3 1 1 9 9 9 17 17 17 6 6 9 9 8 14 8 10 7 7 4 4 6 6 20 20 4 6 12 12 15 12 14 2 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 19 2 2 15 15 19 19 11 11 11 11 11 11 16 16 16 16 10 10 14 14 16 16 13 13 13 13 13 13 20 20 20 14 14 15 15 20 19 19 13 13 20 21 4 12 20 4 12 20 10 18 10 18 16 16 13 13 17 18 14 15 14 15 14 15 19 19 19 7 7 1 1 11 74.5046 -33.2153 60.0326 -48.6371 14.9967 135.4356 -71.7931 40.4942 142.8628 -172.2576 -59.9704 42.3983 99.0761 -132.1923 -7.1385 121.5932 169.2299 -58.6456 154.572 33.0263 -24.3014 -136.2424 105.0014 -147.1457 -23.4605 84.3924 -121.3 -13.4472 158.1986 -61.3847 36.7852 59.2187 -49.1155 -39.921 74.858 -15.7915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187754229 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:-.8412,1.5546,-1.2861;-.223,2.1051,-.7715;-1.4282,1.1629,-.6256;2.961,-.2605,.4334;.115,-.9745,2.0849;.8882,-.5855,1.6258;-1.205,-2.3868,-.6425;-1.7864,-2.7777,-1.2963;.1073,-1.8962,1.8125;-1.7133,-1.672,-.2183;2.0534,.0477,.4489;1.616,-.2551,-.4135;.7564,-.609,-1.6577;.158,-1.3383,-1.4167;.1696,.1818,-1.7091;-2.0536,-.1612,.7754;-1.2728,-.3443,1.3559;-2.8041,-.0319,1.3575;1.204,2.7116,.258;1.6173,1.8484,.4361;1.8207,3.1786,-.3077; 0.000000 0.974607 0.000000 0.966596 1.536684 0.000000 4.550590 4.145571 4.734162 0.000000 4.321370 4.213935 3.781044 3.367105 0.000000 4.006220 3.771085 3.672995 2.413320 0.979789 0.000000 4.010130 4.599729 3.556679 4.799446 3.342947 3.573662 0.000000 4.434294 5.153766 4.013313 5.645017 4.277733 4.527430 0.958274 0.000000 4.733854 4.774599 4.202393 3.566697 0.961127 1.537073 2.826647 3.745379 0.000000 3.508832 4.097962 2.878134 4.926141 3.022226 3.368836 0.974266 1.545991 2.736673 0.000000 3.695864 3.302159 3.810403 0.958672 2.734719 1.773012 4.211260 5.076632 3.070054 4.194101 0.000000 3.173964 3.013377 3.364881 1.589470 3.002115 2.190345 3.543252 4.326559 3.150344 3.623561 1.013279 0.000000 2.715113 3.018435 2.996230 3.058499 3.814716 3.286211 2.835203 3.361515 3.757753 3.049848 2.559511 1.553098 0.000000 3.063370 3.523915 3.065545 3.527243 3.520716 3.218171 1.885927 2.422238 3.277491 2.247129 2.998955 2.074941 0.973630 0.000000 1.756460 2.175313 2.165465 3.546517 3.966624 3.496611 3.102385 3.571441 4.089457 3.033878 2.867641 1.990314 0.986131 1.547977 0.000000 2.943406 3.298456 2.026567 5.027252 2.660628 3.091485 2.771949 3.348110 2.958989 1.840059 4.125200 3.858521 3.743909 3.328995 3.351529 0.000000 3.282122 3.409906 2.494379 4.334004 1.689549 2.191120 2.858275 3.635863 2.126452 2.105927 3.469842 3.388814 3.642773 3.274558 3.428022 0.990003 0.000000 3.654961 3.970077 2.693192 5.843236 3.152599 3.743234 3.478831 3.951958 3.487037 2.522456 4.942387 4.766950 4.701285 4.263465 4.276962 0.958561 1.562860 0.000000 2.811699 1.861264 3.179253 3.457027 4.255698 3.583492 5.710314 6.441367 4.985100 5.287130 2.802558 3.069514 3.859655 4.505585 3.367378 4.374067 4.083943 4.980055 0.000000 3.015979 2.216055 3.297241 2.500609 3.597854 2.805525 5.202447 5.998941 4.265785 4.890251 1.852836 2.268594 3.341257 3.964497 3.078136 4.198678 3.742571 4.892202 0.973437 0.000000 3.268042 2.354666 3.836584 3.698173 5.087480 4.333171 6.343515 7.033214 5.760621 6.002135 3.229413 3.441376 4.159452 4.939255 3.697360 5.228519 4.974776 5.871079 0.958378 1.537510 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:.8208,-2.0188,-.0853;1.6036,-1.5215,-.3847;.1307,-1.7975,-.725;1.4791,2.2688,1.2899;-.8324,1.8374,-1.1201;-.0456,1.8665,-.537;-2.6214,-.1861,.8497;-3.2469,-.8173,1.2083;-1.5728,2.0398,-.5417;-2.3562,-.5305,-.0223;1.2007,1.5748,.6899;.7402,.8623,1.2439;.0101,-.3451,1.893;-.9413,-.2634,1.703;.3134,-1.0806,1.3102;-1.3729,-.7295,-1.5648;-1.0943,.2199,-1.5321;-1.7314,-.8803,-2.441;2.8788,-.1993,-.685;2.41,.5387,-.2572;3.6429,-.3715,-.1327; 1.4216674 0.9566163 0.9032867 -19.14396 -19.14034 -19.13949 -19.13650 -19.12762 -19.11416 -19.10814 -1.04456 -1.03453 -1.03004 -1.02161 -1.01667 -1.00642 -0.99175 -0.56914 -0.56171 -0.54725 -0.54479 -0.53993 -0.52600 -0.52163 -0.44147 -0.43856 -0.41607 -0.40282 -0.40154 -0.39482 -0.37171 -0.34375 -0.33867 -0.33356 -0.33228 -0.32337 -0.31892 -0.30187 -0.00784 0.02034 0.03697 0.04421 0.05869 0.08295 0.09665 0.10845 0.11627 0.12065 0.13524 0.14254 0.14397 0.15452 0.16093 0.16477 0.18134 0.18955 0.19515 0.20414 0.21073 0.21132 0.22177 0.22583 0.23936 0.24599 0.25295 0.25613 0.26482 0.27108 0.28107 0.28209 0.28554 0.29477 0.30278 0.32875 0.35742 0.37387 0.41183 0.43672 0.45088 0.46329 0.49560 0.50267 0.51590 0.52099 0.53361 0.54106 0.56105 0.57625 0.58908 0.60406 0.61578 0.62045 0.63574 0.66911 0.88628 0.93662 0.94199 0.95432 0.96101 0.97801 0.99003 1.00262 1.00654 1.01686 1.03300 1.03848 1.04528 1.04971 1.06750 1.07685 1.08597 1.09253 1.09917 1.10909 1.12443 1.21504 1.22759 1.24075 1.25504 1.26701 1.27490 1.30212 1.30668 1.33605 1.35168 1.35963 1.37623 1.39201 1.42411 1.43532 1.45205 1.45901 1.48424 1.49859 1.51678 1.55810 1.57217 1.58985 1.61119 1.61312 1.64155 1.67288 1.68801 1.70621 1.74403 1.75457 1.76247 1.79674 1.80726 1.84217 1.99701 2.01232 2.01897 2.03016 2.05308 2.16976 2.22914 2.26042 2.27695 2.28714 2.33044 2.36603 2.38514 2.45152 2.48704 2.52221 2.53659 2.56199 2.59397 2.63267 2.65527 2.69434 2.69883 2.73069 2.76468 2.77211 2.80473 2.83599 3.05462 3.06017 3.07887 3.09240 3.09922 3.11699 3.12076 3.13825 3.14783 3.16179 3.17154 3.18620 3.19937 3.22478 3.29794 3.30008 3.31773 3.33229 3.33647 3.34842 3.36126 3.63535 3.66540 3.69798 3.71449 3.73396 3.75240 3.79847 3.87541 3.89449 3.90070 3.92043 3.92757 3.93418 3.94026 4.98527 4.98817 4.99949 5.00751 5.02614 5.04394 5.05385 5.34802 5.35884 5.38548 5.40395 5.42085 5.46996 5.48163 5.63292 5.64601 5.65716 5.67325 5.68643 5.72152 5.72976 49.86481 49.87598 49.88810 49.90661 49.92279 49.93733 49.97967 1-A. -1.6000 1.3674 0.2605 2.1208 -34.7866 -49.2465 -48.8665 7.2680 6.4819 6.5217 9.5132 -4.9466 -4.5666 7.2680 6.4819 6.5217 4.3853 26.0214 -21.3337 -5.6185 -13.0853 18.3092 -17.5041 -5.2142 13.6553 5.1213 -670.6521 -513.9223 -406.3139 34.3055 36.6348 38.5053 42.5884 34.1872 41.0475 -192.3519 -194.4597 -144.4251 -6.6016 6.8328 31.6019 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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; 0.000000 0.975597 0.000000 0.971311 1.539883 0.000000 4.640386 4.242307 4.871673 0.000000 4.184695 4.119977 3.667881 3.476814 0.000000 3.967199 3.754792 3.664408 2.529828 0.976915 0.000000 3.976245 4.550492 3.509209 4.859634 2.967242 3.365753 0.000000 4.687544 5.357233 4.219010 5.717792 3.832907 4.290151 0.961546 0.000000 4.384970 4.500637 3.887482 3.654561 0.967274 1.538178 2.231653 3.037071 0.000000 3.499062 4.099675 2.855370 5.148384 2.863310 3.370478 0.977062 1.558437 2.384630 0.000000 3.771013 3.382290 3.939374 0.961633 2.811003 1.866005 4.235195 5.145738 3.081227 4.389542 0.000000 3.269298 3.109209 3.513250 1.585800 2.987839 2.214042 3.613327 4.477718 3.008832 3.843294 1.004528 0.000000 2.744384 3.069361 3.055246 3.150658 3.671830 3.248645 2.878469 3.571302 3.395202 3.163726 2.622106 1.631337 0.000000 3.080156 3.557321 3.112354 3.632706 3.348943 3.166924 1.948710 2.607618 2.867937 2.376938 3.078069 2.171375 0.972017 0.000000 1.785647 2.220849 2.220175 3.628141 3.813084 3.449938 3.119052 3.830202 3.704829 3.104255 2.927400 2.069406 0.986439 1.543301 0.000000 2.879982 3.234884 1.949009 5.262476 2.680873 3.192873 2.771515 3.435071 2.861618 1.885234 4.346336 4.088684 3.856060 3.461148 3.412935 0.000000 3.195105 3.326560 2.399751 4.560793 1.733247 2.296450 2.766348 3.570465 2.100631 2.111194 3.679016 3.589612 3.721652 3.364532 3.451216 0.990671 0.000000 3.559231 3.849354 2.592755 6.060385 3.240197 3.856967 3.543157 4.088097 3.517875 2.616735 5.141972 4.979448 4.813034 4.414406 4.329015 0.961645 1.572023 0.000000 2.810620 1.869061 3.143536 3.488581 4.109285 3.476702 5.557681 6.477805 4.740846 5.224898 2.789213 3.079587 3.899890 4.503953 3.401976 4.239778 3.914728 4.764695 0.000000 3.075584 2.288802 3.371914 2.516467 3.571857 2.792400 5.137463 6.078161 4.148147 4.956096 1.844786 2.279663 3.400217 4.007696 3.138270 4.247477 3.759104 4.884539 0.977116 0.000000 3.495172 2.539926 3.965633 3.846135 4.992620 4.290754 6.441108 7.354305 5.622359 6.145190 3.332452 3.671399 4.528510 5.239016 4.055133 5.184422 4.874704 5.686951 0.961009 1.553624 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:.7328,-1.8034,.9504;1.5292,-1.5744,.4355;.0391,-1.9317,.2826;1.6859,2.6472,.0464;-.8539,1.0284,-1.6906;-.0166,1.3649,-1.3165;-2.5733,.3839,.6402;-3.4425,.3253,1.0473;-1.5371,1.3482,-1.0851;-2.4107,-.4678,.1899;1.3601,1.7578,-.1197;.8774,1.4536,.7071;.0165,.6848,1.86;-.9304,.6955,1.6409;.2844,-.2535,1.7154;-1.3729,-1.5072,-.992;-1.0725,-.6711,-1.4303;-1.635,-2.1162,-1.6886;2.7524,-.6112,-.5986;2.4355,.3078,-.4996;3.7005,-.5923,-.4431; 1.4212603 0.9766898 0.9122918 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= 3.79D-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 -6.29492762e-01 5.37966172e-01 1.02490549e-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 0.000462457 -0.000537340 -0.002702288 0.000487003 0.002438316 0.001664438 -0.003000368 -0.001408307 0.002827977 0.003237038 -0.000741919 0.000305036 -0.001979272 0.001616765 0.000721339 0.002433777 0.000469775 -0.000254393 0.004491342 0.000537168 0.000169342 -0.002315118 -0.002347682 -0.001916151 0.000613442 -0.003357060 -0.000024981 -0.003003389 0.002231777 0.001463341 -0.001631997 0.002055226 0.001832302 0.001502215 -0.000626818 -0.000589496 0.000824095 -0.000216860 -0.001117264 -0.001120337 -0.002050401 -0.000360989 -0.001056120 0.000410772 -0.001219534 0.001178856 0.000243235 -0.004371577 0.000563528 0.000120223 0.002234150 -0.002791444 0.001024029 0.001699184 -0.004471234 0.000255531 -0.000239202 0.002656245 -0.002730081 0.000984918 0.002919280 0.002613653 -0.001106152 0.004491342 0.001936711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322501376828 -535.322502036006 -0.000000659179 -535.322502014138 0.000000021868 -535.322502059317 -0.000000045179 -535.322502059423 -0.000000000106 -535.322502059472 -0.000000000049 -535.322502059468 0.000000000004 -535.322502059 7 5.336060748850e+02 -2.057710839665e+03 5.931390489637e+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) PT4555.300S Mon Apr 24 11:31:06 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 -0.660972 0.370550 0.333169 0.298776 -0.617507 0.396208 -0.670986 0.286058 0.263547 0.366345 -0.787779 0.418657 -0.661991 0.363389 0.346983 -0.721360 0.382480 0.301732 -0.637136 0.372569 0.257269 -0.00000 -19.14874 -19.14401 -19.13899 -19.12771 -19.12542 -19.11018 -19.10105 -1.04323 -1.03152 -1.02910 -1.01525 -1.01139 -1.00059 -0.98528 -0.57434 -0.55807 -0.54780 -0.53836 -0.53428 -0.52007 -0.51390 -0.43793 -0.43102 -0.42101 -0.39949 -0.39739 -0.38840 -0.36520 -0.34419 -0.33702 -0.33648 -0.32537 -0.32026 -0.31389 -0.29550 -0.00651 0.01966 0.03438 0.04742 0.07184 0.08071 0.10124 0.11029 0.11607 0.11858 0.13225 0.14358 0.14870 0.15532 0.17261 0.17497 0.18489 0.18735 0.19273 0.20335 0.20809 0.21742 0.22079 0.22745 0.23833 0.24391 0.25263 0.25355 0.26351 0.27165 0.27704 0.27811 0.28550 0.29451 0.30795 0.32077 0.34476 0.39151 0.42077 0.42933 0.44976 0.46903 0.49642 0.50425 0.51087 0.52668 0.53917 0.54026 0.55609 0.57596 0.59578 0.60548 0.61821 0.63203 0.64109 0.65466 0.88186 0.92343 0.94520 0.94951 0.96073 0.96985 0.98378 0.99762 1.01035 1.01942 1.02276 1.03447 1.04073 1.05865 1.06199 1.06526 1.07261 1.08533 1.09278 1.10973 1.14508 1.21447 1.23853 1.24236 1.26387 1.26900 1.27791 1.31001 1.31746 1.33724 1.35641 1.36422 1.37491 1.39657 1.41749 1.43712 1.45192 1.47553 1.49726 1.51561 1.52457 1.55254 1.56768 1.58826 1.60376 1.61111 1.64521 1.68156 1.69670 1.72328 1.74782 1.75530 1.77224 1.80529 1.81052 1.85757 2.00696 2.01464 2.01973 2.02845 2.06886 2.18633 2.21750 2.23510 2.24981 2.28506 2.31780 2.34481 2.36098 2.43127 2.45543 2.47506 2.47701 2.51485 2.60573 2.61661 2.64065 2.65494 2.68104 2.71424 2.77429 2.78343 2.79894 2.81608 3.05293 3.05668 3.07940 3.08915 3.11459 3.11991 3.12746 3.13390 3.14333 3.15417 3.16529 3.19294 3.19627 3.22073 3.28872 3.29703 3.32781 3.33850 3.34308 3.35047 3.36281 3.64724 3.67710 3.68666 3.70867 3.73485 3.74525 3.77481 3.86860 3.88777 3.90789 3.91767 3.93089 3.93296 3.94578 4.96256 4.97689 4.99385 5.01438 5.02884 5.05130 5.05869 5.34095 5.36221 5.38816 5.41219 5.42202 5.45323 5.47568 5.61311 5.63058 5.64924 5.65927 5.66796 5.69805 5.71571 49.86850 49.87758 49.89240 49.90263 49.92942 49.93662 49.96811 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 -0.665776 0.358428 0.345179 0.302202 -0.602100 0.371367 -0.682624 0.311189 0.281123 0.345863 -0.755316 0.402457 -0.657010 0.342723 0.354044 -0.701397 0.363333 0.300145 -0.644444 0.360528 0.270085 -0.00000 -5.34852928e-01 5.03444928e-01 -4.15971488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3595 1.2796 -1.0573 2.1456 -27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198 14.6685 -1.1925 -13.4760 7.6897 -1.7419 6.0198 3.0695 23.2628 -8.9361 0.3723 1.3772 12.6839 -12.3853 -12.2398 -13.4540 -7.1743 -502.5031 -430.0714 -465.2008 1.4810 -49.5352 65.6864 46.1293 -5.8420 25.1525 -193.2010 -198.5675 -155.8816 12.6266 10.2349 23.8856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3225021 2.097E-9 2.397E-5 9.4799504,2.0200886,-11.500039,6.483637,-1.2957684,2.7616712 C01 [X(H14O7)] 0.0173208 -0.6610194 0.5247 0.000029195 -0.000020072 0.000035755 0.000004173 0.000022111 -0.000037377 -0.000007071 -0.000006343 0.000005249 0.000001034 -0.000020382 -0.000014405 -0.000011447 0.000002377 -0.000029086 0.000020494 -0.000005905 0.000006754 0.000002877 -0.000014030 -0.000021666 -0.000004314 0.000000847 0.000003711 0.000007641 0.000000965 0.000010821 0.000008926 0.000037045 0.000022024 -0.000023082 0.000043977 0.000061715 -0.000017949 0.000000751 -0.000039814 0.000060770 -0.000004758 0.000013220 -0.000011258 -0.000002278 0.000009632 -0.000055753 0.000008822 -0.000021184 0.000002618 -0.000046858 -0.000010338 -0.000016316 0.000022823 0.000009448 0.000001384 0.000008412 -0.000003798 -0.000059443 -0.000000858 0.000000819 0.000052805 -0.000027822 -0.000010542 0.000014717 0.000001175 0.000009062 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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF30 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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; Optimization 7H2O-solo/ CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 17 11 8 10 14 16 12 20 13 14 15 17 18 20 21 0.9756 0.9713 1.7856 1.8691 0.9616 0.9769 0.9673 1.7332 1.866 0.9615 0.9771 1.9487 1.8852 1.0045 1.8448 1.6313 0.972 0.9864 0.9907 0.9616 0.9771 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 6 6 9 8 8 10 7 4 4 4 6 6 12 12 12 14 7 1 10 10 17 2 2 20 11 1 1 1 2 5 5 5 7 7 7 10 11 11 11 11 11 11 13 13 13 14 15 16 16 16 19 19 19 20 3 15 15 19 9 17 17 10 14 14 16 6 12 20 12 20 20 14 15 15 13 13 17 18 18 20 21 21 19 104.5463 103.1365 103.2863 161.3011 104.5883 112.8525 98.1075 107.0046 123.6693 103.6354 149.4483 123.7398 107.4997 124.4023 96.293 97.6145 102.2209 110.4644 101.6175 103.9992 159.2784 163.0623 88.7974 130.7839 107.2516 102.4985 124.4915 106.5656 161.6446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 5 11 5 5 11 5 6 12 17 6 12 17 11 13 16 11 13 16 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 166.7067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3668 180.6898 192.3164 187.4242 158.1198 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 15 2 3 1 1 9 9 9 17 17 17 6 6 9 9 8 14 8 10 7 7 4 4 6 6 20 20 4 6 12 12 15 12 14 2 21 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 2 2 15 15 19 19 11 11 11 11 11 11 16 16 16 16 10 10 14 14 16 16 13 13 13 13 13 13 20 20 20 14 14 15 15 20 20 19 19 13 13 20 21 4 12 20 4 12 20 10 18 10 18 16 16 13 13 17 18 14 15 14 15 14 15 19 19 19 7 7 1 1 11 11 74.5046 -33.2153 60.0326 -48.6371 14.9967 135.4356 -71.7931 40.4942 142.8628 -172.2576 -59.9704 42.3983 99.0761 -132.1923 -7.1385 121.5932 169.2299 -58.6456 154.572 33.0263 -24.3014 -136.2424 105.0014 -147.1457 -23.4605 84.3924 -121.3 -13.4472 158.1986 -61.3847 36.7852 59.2187 -49.1155 -39.921 74.858 -15.7915 -147.9423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00042 0.00056 0.00084 0.00148 0.00196 0.00285 0.00334 0.00372 0.00480 0.00541 0.00642 0.00669 0.00890 0.00905 0.00981 0.01131 0.01175 0.01203 0.01270 0.01426 0.01533 0.01637 0.01702 0.01835 0.01945 0.02073 0.02281 0.02475 0.02610 0.02760 0.03124 0.03384 0.03762 0.05074 0.05119 0.06549 0.07294 0.07975 0.08326 0.09390 0.11907 0.32418 0.38229 0.42781 0.43889 0.46844 0.47107 0.47675 0.48059 0.49310 0.51296 0.51604 0.54122 0.54199 0.54227 0.54349 Angle between quadratic step and forces= 74.58 degrees. 1 2 3 0.00251768 0.00001070 0.00000000 0.00001881 0.00000267 0.00000267 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.84361 1.83551 3.37438 3.53201 1.81722 1.84610 1.82788 3.27536 3.52624 1.81706 1.84638 3.68253 3.56258 1.89828 3.48614 3.08278 1.83685 1.86410 1.87210 1.81725 1.84648 1.81604 1.82468 1.80007 1.80269 2.81524 1.82541 1.96965 1.71230 1.86758 2.15844 1.80878 2.60836 2.15967 1.87622 2.17123 1.68063 1.70369 1.78409 1.92797 1.77356 1.81513 2.77993 2.84597 1.54981 2.28261 1.87189 1.78894 2.17279 1.85992 2.82123 2.90958 2.97346 3.15363 3.35655 3.27117 2.75971 1.30035 -0.57972 1.04777 -0.84888 0.26174 2.36380 -1.25303 0.70676 2.49343 -3.00646 -1.04668 0.73999 1.72920 -2.30719 -0.12459 2.12220 2.95362 -1.02356 2.69779 0.57642 -0.42414 -2.37788 1.83262 -2.56818 -0.40946 1.47292 -2.11708 -0.23470 2.76109 -1.07136 0.64202 1.03356 -0.85723 -0.69675 1.30652 -0.27561 -2.58208 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00071 0.00020 0.00003 0.00007 -0.00006 0.00020 -0.00156 -0.00001 0.00012 -0.00104 -0.00335 0.00032 -0.00176 -0.00142 0.00008 0.00011 -0.00003 -0.00000 0.00013 -0.00000 0.00003 0.00088 0.00006 -0.00230 -0.00000 0.00022 0.00105 -0.00009 0.00055 -0.00026 0.00281 -0.00049 -0.00047 0.00088 0.00041 -0.00020 -0.00019 -0.00039 0.00015 -0.00023 -0.00033 -0.00112 0.00084 0.00105 0.00018 0.00105 0.00476 0.00016 -0.00157 -0.00063 0.00179 -0.00034 -0.00045 -0.00035 -0.00138 -0.01119 -0.01157 -0.00165 -0.00199 0.01380 0.01813 0.00238 0.00195 0.00180 0.00115 0.00072 0.00057 -0.00139 -0.00011 -0.00170 -0.00042 0.00024 0.00069 -0.00497 -0.00499 -0.00026 -0.00162 -0.00044 -0.00048 0.00023 0.00018 0.00028 0.00024 0.00411 0.00399 0.00434 0.00171 0.00180 0.00357 0.00312 -0.00766 -0.01404 -0.00007 0.00002 -0.00071 0.00020 0.00003 0.00007 -0.00006 0.00020 -0.00156 -0.00001 0.00012 -0.00104 -0.00335 0.00032 -0.00176 -0.00141 0.00008 0.00011 -0.00003 -0.00000 0.00013 -0.00000 0.00003 0.00087 0.00006 -0.00231 -0.00000 0.00022 0.00105 -0.00009 0.00055 -0.00026 0.00281 -0.00049 -0.00047 0.00088 0.00041 -0.00020 -0.00019 -0.00039 0.00015 -0.00023 -0.00033 -0.00112 0.00084 0.00105 0.00018 0.00104 0.00476 0.00015 -0.00157 -0.00063 0.00179 -0.00034 -0.00045 -0.00035 -0.00138 -0.01119 -0.01156 -0.00165 -0.00199 0.01380 0.01814 0.00238 0.00195 0.00180 0.00115 0.00072 0.00057 -0.00139 -0.00011 -0.00170 -0.00042 0.00024 0.00069 -0.00497 -0.00498 -0.00026 -0.00162 -0.00044 -0.00049 0.00023 0.00018 0.00028 0.00024 0.00411 0.00399 0.00434 0.00171 0.00180 0.00357 0.00313 -0.00766 -0.01404 1.84354 1.83553 3.37367 3.53221 1.81726 1.84618 1.82782 3.27556 3.52468 1.81705 1.84650 3.68149 3.55923 1.89860 3.48438 3.08137 1.83692 1.86420 1.87206 1.81724 1.84661 1.81604 1.82471 1.80094 1.80274 2.81293 1.82541 1.96987 1.71335 1.86749 2.15899 1.80852 2.61118 2.15918 1.87575 2.17211 1.68105 1.70350 1.78390 1.92758 1.77371 1.81490 2.77961 2.84485 1.55064 2.28366 1.87207 1.78998 2.17754 1.86007 2.81966 2.90895 2.97525 3.15330 3.35610 3.27082 2.75833 1.28916 -0.59128 1.04612 -0.85086 0.27554 2.38194 -1.25064 0.70871 2.49523 -3.00531 -1.04596 0.74056 1.72781 -2.30730 -0.12629 2.12178 2.95386 -1.02287 2.69282 0.57143 -0.42440 -2.37950 1.83218 -2.56866 -0.40923 1.47311 -2.11680 -0.23446 2.76519 -1.06737 0.64636 1.03527 -0.85543 -0.69318 1.30965 -0.28328 -2.59612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.017050 0.002521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.000209e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.6619805095 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) -0.0187667527 0.000000 0.975597 0.000000 0.971311 1.539883 0.000000 4.640386 4.242307 4.871673 0.000000 4.184695 4.119977 3.667881 3.476814 0.000000 3.967199 3.754792 3.664408 2.529828 0.976915 0.000000 3.976245 4.550492 3.509209 4.859634 2.967242 3.365753 0.000000 4.687544 5.357233 4.219010 5.717792 3.832907 4.290151 0.961546 0.000000 4.384970 4.500637 3.887482 3.654561 0.967274 1.538178 2.231653 3.037071 0.000000 3.499062 4.099675 2.855370 5.148384 2.863310 3.370478 0.977062 1.558437 2.384630 0.000000 3.771013 3.382290 3.939374 0.961633 2.811003 1.866005 4.235195 5.145738 3.081227 4.389542 0.000000 3.269298 3.109209 3.513250 1.585800 2.987839 2.214042 3.613327 4.477718 3.008832 3.843294 1.004528 0.000000 2.744384 3.069361 3.055246 3.150658 3.671830 3.248645 2.878469 3.571302 3.395202 3.163726 2.622106 1.631337 0.000000 3.080156 3.557321 3.112354 3.632706 3.348943 3.166924 1.948710 2.607618 2.867937 2.376938 3.078069 2.171375 0.972017 0.000000 1.785647 2.220849 2.220175 3.628141 3.813084 3.449938 3.119052 3.830202 3.704829 3.104255 2.927400 2.069406 0.986439 1.543301 0.000000 2.879982 3.234884 1.949009 5.262476 2.680873 3.192873 2.771515 3.435071 2.861618 1.885234 4.346336 4.088684 3.856060 3.461148 3.412935 0.000000 3.195105 3.326560 2.399751 4.560793 1.733247 2.296450 2.766348 3.570465 2.100631 2.111194 3.679016 3.589612 3.721652 3.364532 3.451216 0.990671 0.000000 3.559231 3.849354 2.592755 6.060385 3.240197 3.856967 3.543157 4.088097 3.517875 2.616735 5.141972 4.979448 4.813034 4.414406 4.329015 0.961645 1.572023 0.000000 2.810620 1.869061 3.143536 3.488581 4.109285 3.476702 5.557681 6.477805 4.740846 5.224898 2.789213 3.079587 3.899890 4.503953 3.401976 4.239778 3.914728 4.764695 0.000000 3.075584 2.288802 3.371914 2.516467 3.571857 2.792400 5.137463 6.078161 4.148147 4.956096 1.844786 2.279663 3.400217 4.007696 3.138270 4.247477 3.759104 4.884539 0.977116 0.000000 3.495172 2.539926 3.965633 3.846135 4.992620 4.290754 6.441108 7.354305 5.622359 6.145190 3.332452 3.671399 4.528510 5.239016 4.055133 5.184422 4.874704 5.686951 0.961009 1.553624 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:.7328,-1.8034,.9504;1.5292,-1.5744,.4355;.0391,-1.9317,.2826;1.6859,2.6472,.0464;-.8539,1.0284,-1.6906;-.0166,1.3649,-1.3165;-2.5733,.3839,.6402;-3.4425,.3253,1.0473;-1.5371,1.3482,-1.0851;-2.4107,-.4678,.1899;1.3601,1.7578,-.1197;.8774,1.4536,.7071;.0165,.6848,1.86;-.9304,.6955,1.6409;.2844,-.2535,1.7154;-1.3729,-1.5072,-.992;-1.0725,-.6711,-1.4303;-1.635,-2.1162,-1.6886;2.7524,-.6112,-.5986;2.4355,.3078,-.4996;3.7005,-.5923,-.4431; 1.4212603 0.9766898 0.9122918 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= 3.79D-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 -535.322502059471 -535.322502059 1 5.336060714282e+02 -2.057710841576e+03 5.931390543320e+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= 3.08D+01 1.17D+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= 2.01D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.62D-02 1.70D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.37D-05 1.01D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.84D-08 2.32D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.30D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.08D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.493 0.852 61.738 -1.442 0.737 57.129 75.264 1.289 73.063 -1.715 1.710 67.583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1837.600S Mon Apr 24 11:34:58 2023 -19.14874 -19.14401 -19.13899 -19.12771 -19.12542 -19.11018 -19.10105 -1.04323 -1.03152 -1.02910 -1.01525 -1.01139 -1.00059 -0.98528 -0.57434 -0.55807 -0.54780 -0.53836 -0.53428 -0.52007 -0.51390 -0.43793 -0.43102 -0.42101 -0.39949 -0.39739 -0.38840 -0.36520 -0.34419 -0.33702 -0.33648 -0.32537 -0.32026 -0.31389 -0.29550 -0.00651 0.01966 0.03438 0.04742 0.07184 0.08071 0.10124 0.11029 0.11607 0.11858 0.13225 0.14358 0.14870 0.15532 0.17261 0.17497 0.18489 0.18735 0.19273 0.20335 0.20809 0.21742 0.22079 0.22745 0.23833 0.24391 0.25263 0.25355 0.26351 0.27165 0.27704 0.27811 0.28550 0.29451 0.30795 0.32077 0.34476 0.39151 0.42077 0.42933 0.44976 0.46903 0.49642 0.50425 0.51087 0.52668 0.53917 0.54026 0.55609 0.57596 0.59578 0.60548 0.61821 0.63203 0.64109 0.65466 0.88186 0.92343 0.94520 0.94951 0.96073 0.96985 0.98378 0.99762 1.01035 1.01942 1.02276 1.03447 1.04073 1.05865 1.06199 1.06526 1.07261 1.08533 1.09278 1.10973 1.14508 1.21447 1.23853 1.24236 1.26387 1.26900 1.27791 1.31001 1.31746 1.33724 1.35641 1.36422 1.37491 1.39657 1.41749 1.43712 1.45192 1.47553 1.49726 1.51561 1.52457 1.55254 1.56768 1.58826 1.60376 1.61111 1.64521 1.68156 1.69670 1.72328 1.74782 1.75530 1.77224 1.80529 1.81052 1.85757 2.00696 2.01464 2.01973 2.02845 2.06886 2.18633 2.21750 2.23510 2.24981 2.28506 2.31780 2.34481 2.36098 2.43127 2.45543 2.47506 2.47701 2.51485 2.60573 2.61661 2.64065 2.65494 2.68104 2.71424 2.77429 2.78343 2.79894 2.81608 3.05293 3.05668 3.07940 3.08915 3.11459 3.11991 3.12746 3.13390 3.14333 3.15417 3.16529 3.19294 3.19627 3.22073 3.28872 3.29703 3.32781 3.33850 3.34308 3.35047 3.36281 3.64724 3.67710 3.68666 3.70867 3.73485 3.74525 3.77481 3.86860 3.88777 3.90789 3.91767 3.93089 3.93296 3.94578 4.96256 4.97689 4.99385 5.01438 5.02884 5.05130 5.05870 5.34095 5.36221 5.38816 5.41219 5.42202 5.45323 5.47568 5.61311 5.63058 5.64924 5.65927 5.66796 5.69805 5.71571 49.86850 49.87758 49.89240 49.90263 49.92942 49.93662 49.96811 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 -0.665776 0.358428 0.345179 0.302202 -0.602100 0.371367 -0.682624 0.311189 0.281123 0.345863 -0.755316 0.402457 -0.657010 0.342723 0.354044 -0.701397 0.363333 0.300145 -0.644444 0.360528 0.270085 -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 0.037832 0.050390 -0.025572 -0.050656 0.039757 -0.037919 -0.013831 0.00000 -5.34852910e-01 5.03444869e-01 -4.15971536e-01 6.54932949e+01 8.51870090e-01 6.17379446e+01 -1.44219425e+00 7.36860182e-01 5.71289276e+01 -0.8063 -0.0005 0.0008 0.0010 2.8447 6.5617 46.3422 63.3515 78.1870 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 46.3411 63.3505 78.1867 84.2619 95.1364 104.8765 172.9450 189.1879 203.1752 203.7903 207.7873 216.6017 223.9499 252.5424 256.3137 282.2233 311.5209 316.0595 340.1859 415.4339 429.8049 432.7876 499.5845 515.2060 539.9837 542.7573 613.6045 655.6726 680.2495 703.3457 753.9474 780.9914 793.9669 939.5772 1007.9053 1118.5745 1629.1928 1645.7356 1647.7036 1660.0578 1689.3470 1698.1784 1742.5536 3047.6040 3316.1368 3409.8274 3558.6426 3581.1077 3602.7810 3621.2120 3691.0082 3709.5276 3791.5465 3880.7602 3882.6951 3887.4751 3892.1605 4.8076 5.3737 6.2907 6.2805 7.5303 4.1315 4.9100 5.5888 4.5517 1.4753 4.6950 3.7257 5.1633 3.3881 1.4795 6.1008 3.5020 1.0933 1.1807 1.0630 1.0735 1.0810 1.0560 1.0403 1.0661 1.0711 1.0567 1.0634 1.0622 1.0430 1.0548 1.0740 1.0483 1.0820 1.0420 1.0390 1.0747 1.0743 1.0738 1.0690 1.0727 1.0700 1.0650 1.0703 1.0653 1.0643 1.0613 1.0590 1.0579 1.0554 1.0664 1.0734 1.0695 1.0659 1.0668 1.0697 1.0694 0.0061 0.0127 0.0227 0.0263 0.0402 0.0268 0.0865 0.1179 0.1107 0.0361 0.1194 0.1030 0.1526 0.1273 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0.115566e+01 0.062830 0.144672 21 0.114373e+01 0.058324 0.134297 22 0.114139e+01 0.057433 0.132245 23 0.109859e+01 0.040835 0.094025 24 0.109078e+01 0.037737 0.086892 25 0.107973e+01 0.033316 0.076713 26 0.107859e+01 0.032856 0.075654 27 0.105459e+01 0.023084 0.053152 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.771234e+06 5.887186 13.555747 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3595 1.2796 -1.0573 2.1456 -27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198 14.6685 -1.1925 -13.4760 7.6897 -1.7419 6.0198 3.0695 23.2628 -8.9361 0.3723 1.3772 12.6839 -12.3853 -12.2398 -13.4540 -7.1743 -502.5032 -430.0714 -465.2008 1.4810 -49.5352 65.6864 46.1293 -5.8420 25.1525 -193.2010 -198.5675 -155.8816 12.6266 10.2349 23.8856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3225021 1.212E-9 2.397E-5 0.1769158 0.1934715 -535.1290306 -535.1280864 -535.1876458 9.4799495,2.0200886,-11.5000381,6.4836359,-1.2957689,2.7616713 C01 [X(H14O7)] 0.0173208 -0.6610194 0.5247 -0.8475821 0.0422406 -0.0198629 0.0356011 -0.9023027 0.0251185 -0.0133542 0.0024213 -0.5808836 0.5153529 0.1340621 0.1730704 0.1202979 0.4064603 0.0635728 0.1528923 0.0603146 0.316232 0.3741551 0.0638163 -0.0944771 0.0666582 0.3927904 -0.1490893 -0.072893 -0.1390476 0.3559789 0.2376032 0.0270041 0.0045873 0.0570427 0.2777474 -0.0240782 0.0629957 -0.0387689 0.2763551 -0.9005586 -0.0190848 -0.087172 -0.0016411 -0.6302154 0.1518586 -0.0994949 0.1366183 -0.660176 0.5268816 0.1547532 -0.1364849 0.1710587 0.339483 -0.1058703 -0.1180831 -0.1001535 0.3991644 -0.5353964 0.0412044 0.0954161 -0.0219606 -0.796276 -0.036134 0.0842959 -0.0052172 -0.7127601 0.2061866 -0.0741758 -0.033628 -0.0139986 0.3042899 -0.0234866 -0.0226588 -0.0317821 0.3152229 0.3078529 0.0492627 0.097949 0.0260914 0.3007221 -0.0219812 0.0824384 -0.0403314 0.3464313 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0.0265885 0.0134518 0.2965652 0.1738757 -0.0808818 0.0124521 -0.0160303 0.2936305 0.0202074 0.0144679 0.0274248 0.3287118 63.8020719|1.9656997|63.6561079|0.8488763|0.8795584|56.9019873 0.000029193 -0.000020068 0.000035762 0.000004169 0.000022111 -0.000037379 -0.000007072 -0.000006342 0.000005246 0.000001041 -0.000020384 -0.000014405 -0.000011431 0.000002374 -0.000029102 0.000020480 -0.000005913 0.000006764 0.000002864 -0.000014013 -0.000021661 -0.000004315 0.000000850 0.000003712 0.000007644 0.000000972 0.000010828 0.000008935 0.000037023 0.000022018 -0.000023088 0.000043977 0.000061717 -0.000017949 0.000000748 -0.000039822 0.000060735 -0.000004751 0.000013244 -0.000011239 -0.000002260 0.000009617 -0.000055734 0.000008796 -0.000021194 0.000002635 -0.000046862 -0.000010328 -0.000016338 0.000022831 0.000009442 0.000001386 0.000008412 -0.000003798 -0.000059424 -0.000000873 0.000000812 0.000052794 -0.000027789 -0.000010539 0.000014712 0.000001161 0.000009067 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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; 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=read output=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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; 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/ CONF30 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 35 395.6619805095 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) -0.0187667527 0.000000 0.975597 0.000000 0.971311 1.539883 0.000000 4.640386 4.242307 4.871673 0.000000 4.184695 4.119977 3.667881 3.476814 0.000000 3.967199 3.754792 3.664408 2.529828 0.976915 0.000000 3.976245 4.550492 3.509209 4.859634 2.967242 3.365753 0.000000 4.687544 5.357233 4.219010 5.717792 3.832907 4.290151 0.961546 0.000000 4.384970 4.500637 3.887482 3.654561 0.967274 1.538178 2.231653 3.037071 0.000000 3.499062 4.099675 2.855370 5.148384 2.863310 3.370478 0.977062 1.558437 2.384630 0.000000 3.771013 3.382290 3.939374 0.961633 2.811003 1.866005 4.235195 5.145738 3.081227 4.389542 0.000000 3.269298 3.109209 3.513250 1.585800 2.987839 2.214042 3.613327 4.477718 3.008832 3.843294 1.004528 0.000000 2.744384 3.069361 3.055246 3.150658 3.671830 3.248645 2.878469 3.571302 3.395202 3.163726 2.622106 1.631337 0.000000 3.080156 3.557321 3.112354 3.632706 3.348943 3.166924 1.948710 2.607618 2.867937 2.376938 3.078069 2.171375 0.972017 0.000000 1.785647 2.220849 2.220175 3.628141 3.813084 3.449938 3.119052 3.830202 3.704829 3.104255 2.927400 2.069406 0.986439 1.543301 0.000000 2.879982 3.234884 1.949009 5.262476 2.680873 3.192873 2.771515 3.435071 2.861618 1.885234 4.346336 4.088684 3.856060 3.461148 3.412935 0.000000 3.195105 3.326560 2.399751 4.560793 1.733247 2.296450 2.766348 3.570465 2.100631 2.111194 3.679016 3.589612 3.721652 3.364532 3.451216 0.990671 0.000000 3.559231 3.849354 2.592755 6.060385 3.240197 3.856967 3.543157 4.088097 3.517875 2.616735 5.141972 4.979448 4.813034 4.414406 4.329015 0.961645 1.572023 0.000000 2.810620 1.869061 3.143536 3.488581 4.109285 3.476702 5.557681 6.477805 4.740846 5.224898 2.789213 3.079587 3.899890 4.503953 3.401976 4.239778 3.914728 4.764695 0.000000 3.075584 2.288802 3.371914 2.516467 3.571857 2.792400 5.137463 6.078161 4.148147 4.956096 1.844786 2.279663 3.400217 4.007696 3.138270 4.247477 3.759104 4.884539 0.977116 0.000000 3.495172 2.539926 3.965633 3.846135 4.992620 4.290754 6.441108 7.354305 5.622359 6.145190 3.332452 3.671399 4.528510 5.239016 4.055133 5.184422 4.874704 5.686951 0.961009 1.553624 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:.7328,-1.8034,.9504;1.5292,-1.5744,.4355;.0391,-1.9317,.2826;1.6859,2.6472,.0464;-.8539,1.0284,-1.6906;-.0166,1.3649,-1.3165;-2.5733,.3839,.6402;-3.4425,.3253,1.0473;-1.5371,1.3482,-1.0851;-2.4107,-.4678,.1899;1.3601,1.7578,-.1197;.8774,1.4536,.7071;.0165,.6848,1.86;-.9304,.6955,1.6409;.2844,-.2535,1.7154;-1.3729,-1.5072,-.992;-1.0725,-.6711,-1.4303;-1.635,-2.1162,-1.6886;2.7524,-.6112,-.5986;2.4355,.3078,-.4996;3.7005,-.5923,-.4431; 1.4212603 0.9766898 0.9122918 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= 3.79D-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 -535.322502059471 -535.322502059 1 5.336060767510e+02 -2.057710842662e+03 5.931390500944e+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. PT29.500S Mon Apr 24 11:35:02 2023 -19.14874 -19.14401 -19.13899 -19.12771 -19.12542 -19.11018 -19.10105 -1.04323 -1.03152 -1.02910 -1.01525 -1.01139 -1.00059 -0.98528 -0.57434 -0.55807 -0.54780 -0.53836 -0.53428 -0.52007 -0.51390 -0.43793 -0.43102 -0.42101 -0.39949 -0.39739 -0.38840 -0.36520 -0.34419 -0.33702 -0.33648 -0.32537 -0.32026 -0.31389 -0.29550 -0.00651 0.01966 0.03438 0.04742 0.07184 0.08071 0.10124 0.11029 0.11607 0.11858 0.13225 0.14358 0.14870 0.15532 0.17261 0.17497 0.18489 0.18735 0.19273 0.20335 0.20809 0.21742 0.22079 0.22745 0.23833 0.24391 0.25263 0.25355 0.26351 0.27165 0.27704 0.27811 0.28550 0.29451 0.30795 0.32077 0.34476 0.39151 0.42077 0.42933 0.44976 0.46903 0.49642 0.50425 0.51087 0.52668 0.53917 0.54026 0.55609 0.57596 0.59578 0.60548 0.61821 0.63203 0.64109 0.65466 0.88186 0.92343 0.94520 0.94951 0.96073 0.96985 0.98378 0.99762 1.01035 1.01942 1.02276 1.03447 1.04073 1.05865 1.06199 1.06526 1.07261 1.08533 1.09278 1.10973 1.14508 1.21447 1.23853 1.24236 1.26387 1.26900 1.27791 1.31001 1.31746 1.33724 1.35641 1.36422 1.37491 1.39657 1.41749 1.43712 1.45192 1.47553 1.49726 1.51561 1.52457 1.55254 1.56768 1.58826 1.60376 1.61111 1.64521 1.68156 1.69670 1.72328 1.74782 1.75530 1.77224 1.80529 1.81052 1.85757 2.00696 2.01464 2.01973 2.02845 2.06886 2.18633 2.21750 2.23510 2.24981 2.28506 2.31780 2.34481 2.36098 2.43127 2.45543 2.47506 2.47701 2.51485 2.60573 2.61661 2.64065 2.65494 2.68104 2.71424 2.77429 2.78343 2.79894 2.81608 3.05293 3.05668 3.07940 3.08915 3.11459 3.11991 3.12746 3.13390 3.14333 3.15417 3.16529 3.19294 3.19627 3.22073 3.28872 3.29703 3.32781 3.33850 3.34308 3.35047 3.36281 3.64724 3.67710 3.68666 3.70867 3.73485 3.74525 3.77481 3.86860 3.88777 3.90789 3.91767 3.93089 3.93296 3.94578 4.96256 4.97689 4.99385 5.01438 5.02884 5.05130 5.05869 5.34095 5.36221 5.38816 5.41219 5.42202 5.45323 5.47568 5.61311 5.63058 5.64924 5.65927 5.66796 5.69805 5.71571 49.86850 49.87758 49.89240 49.90263 49.92942 49.93662 49.96811 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 -0.665776 0.358428 0.345179 0.302202 -0.602100 0.371367 -0.682624 0.311189 0.281123 0.345863 -0.755316 0.402457 -0.657010 0.342723 0.354044 -0.701397 0.363333 0.300145 -0.644444 0.360528 0.270085 -0.00000 -1.3595 1.2796 -1.0573 2.1456 -27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198 14.6685 -1.1925 -13.4760 7.6897 -1.7419 6.0198 3.0695 23.2628 -8.9361 0.3723 1.3772 12.6839 -12.3853 -12.2398 -13.4540 -7.1743 -502.5030 -430.0714 -465.2008 1.4810 -49.5352 65.6864 46.1294 -5.8420 25.1525 -193.2010 -198.5675 -155.8816 12.6266 10.2349 23.8856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225021 RMSD=1.622e-09 Dipole=0.0173209,-0.6610194,0.5247 Quadrupole=9.479951,2.0200884,-11.5000394,6.4836377,-1.295768,2.7616708 PG=C01 [X(H14O7)] 0 -0.8456276009 1.5133534221 -1.3098355776 0 -0.2441268275 2.0835821756 -0.7952232554 0 -1.4507874953 1.1381245723 -0.6492068252 0 3.11031143 -0.2385118567 0.3678711767 0 0.081262904 -1.034944225 1.8774395309 0 0.9010760359 -0.6263312199 1.5378733571 0 -1.1850761454 -2.3558048961 -0.4584197183 0 -1.7106210959 -3.0688884221 -0.8324315523 0 -0.0102673921 -1.8542394369 1.3714794516 0 -1.8084380836 -1.655990219 -0.1821427025 0 2.1947149911 0.0552680786 0.3786080845 0 1.7638619207 -0.2677966944 -0.4693721931 0 0.7786795889 -0.6625431929 -1.7082633896 0 0.183063335 -1.3864923938 -1.4514444836 0 0.1891652462 0.1271172808 -1.7526543265 0 -2.1353872631 -0.0447103116 0.740347753 0 -1.3512651981 -0.2383587898 1.3140035283 0 -2.8576794899 0.2109929262 1.3214428858 0 1.1286919581 2.6325492393 0.3481892004 0 1.6676232267 1.8222246642 0.4358406941 0 1.7403394084 3.3493038019 0.1592753393 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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; 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/ CONF30 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 35 395.6619805095 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) -0.0187667527 0.000000 0.975597 0.000000 0.971311 1.539883 0.000000 4.640386 4.242307 4.871673 0.000000 4.184695 4.119977 3.667881 3.476814 0.000000 3.967199 3.754792 3.664408 2.529828 0.976915 0.000000 3.976245 4.550492 3.509209 4.859634 2.967242 3.365753 0.000000 4.687544 5.357233 4.219010 5.717792 3.832907 4.290151 0.961546 0.000000 4.384970 4.500637 3.887482 3.654561 0.967274 1.538178 2.231653 3.037071 0.000000 3.499062 4.099675 2.855370 5.148384 2.863310 3.370478 0.977062 1.558437 2.384630 0.000000 3.771013 3.382290 3.939374 0.961633 2.811003 1.866005 4.235195 5.145738 3.081227 4.389542 0.000000 3.269298 3.109209 3.513250 1.585800 2.987839 2.214042 3.613327 4.477718 3.008832 3.843294 1.004528 0.000000 2.744384 3.069361 3.055246 3.150658 3.671830 3.248645 2.878469 3.571302 3.395202 3.163726 2.622106 1.631337 0.000000 3.080156 3.557321 3.112354 3.632706 3.348943 3.166924 1.948710 2.607618 2.867937 2.376938 3.078069 2.171375 0.972017 0.000000 1.785647 2.220849 2.220175 3.628141 3.813084 3.449938 3.119052 3.830202 3.704829 3.104255 2.927400 2.069406 0.986439 1.543301 0.000000 2.879982 3.234884 1.949009 5.262476 2.680873 3.192873 2.771515 3.435071 2.861618 1.885234 4.346336 4.088684 3.856060 3.461148 3.412935 0.000000 3.195105 3.326560 2.399751 4.560793 1.733247 2.296450 2.766348 3.570465 2.100631 2.111194 3.679016 3.589612 3.721652 3.364532 3.451216 0.990671 0.000000 3.559231 3.849354 2.592755 6.060385 3.240197 3.856967 3.543157 4.088097 3.517875 2.616735 5.141972 4.979448 4.813034 4.414406 4.329015 0.961645 1.572023 0.000000 2.810620 1.869061 3.143536 3.488581 4.109285 3.476702 5.557681 6.477805 4.740846 5.224898 2.789213 3.079587 3.899890 4.503953 3.401976 4.239778 3.914728 4.764695 0.000000 3.075584 2.288802 3.371914 2.516467 3.571857 2.792400 5.137463 6.078161 4.148147 4.956096 1.844786 2.279663 3.400217 4.007696 3.138270 4.247477 3.759104 4.884539 0.977116 0.000000 3.495172 2.539926 3.965633 3.846135 4.992620 4.290754 6.441108 7.354305 5.622359 6.145190 3.332452 3.671399 4.528510 5.239016 4.055133 5.184422 4.874704 5.686951 0.961009 1.553624 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:.7328,-1.8034,.9504;1.5292,-1.5744,.4355;.0391,-1.9317,.2826;1.6859,2.6472,.0464;-.8539,1.0284,-1.6906;-.0166,1.3649,-1.3165;-2.5733,.3839,.6402;-3.4425,.3253,1.0473;-1.5371,1.3482,-1.0851;-2.4107,-.4678,.1899;1.3601,1.7578,-.1197;.8774,1.4536,.7071;.0165,.6848,1.86;-.9304,.6955,1.6409;.2844,-.2535,1.7154;-1.3729,-1.5072,-.992;-1.0725,-.6711,-1.4303;-1.635,-2.1162,-1.6886;2.7524,-.6112,-.5986;2.4355,.3078,-.4996;3.7005,-.5923,-.4431; 1.4212603 0.9766898 0.9122918 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= 3.79D-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 -535.322502059471 -535.322502059 1 5.336060767510e+02 -2.057710842662e+03 5.931390500944e+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 7.0921 174.82 0.0239 0.000 35 36 0.70044 -535.061870896 2 Singlet-A 7.5398 164.44 0.0617 0.000 34 36 0.69176 3 Singlet-A 7.6999 161.02 0.0237 0.000 33 36 0.60741 33 37 0.25775 33 39 0.11220 35 37 -0.18531 4 Singlet-A 7.7666 159.64 0.0429 0.000 32 36 0.69079 5 Singlet-A 7.8505 157.93 0.0019 0.000 30 36 0.15283 33 36 0.17711 35 37 0.65601 6 Singlet-A 7.9309 156.33 0.0207 0.000 29 36 -0.16558 29 38 0.11703 30 36 0.53564 30 37 -0.15050 31 36 0.33649 35 37 -0.12962 7 Singlet-A 8.0372 154.26 0.0279 0.000 29 36 -0.11660 30 36 -0.34806 31 36 0.51125 31 37 0.22463 8 Singlet-A 8.1403 152.31 0.1008 0.000 29 36 0.57838 29 37 -0.12335 30 38 0.14665 31 36 0.16861 34 37 -0.14789 35 38 -0.19258 9 Singlet-A 8.2396 150.47 0.0083 0.000 29 36 0.11080 34 36 0.10256 34 37 -0.15104 35 38 0.63992 35 39 0.10150 10 Singlet-A 8.2791 149.76 0.0316 0.000 29 36 0.18130 33 36 -0.14520 33 37 0.14723 33 39 0.10554 34 37 0.58379 35 38 0.16807 35 39 -0.13754 11 Singlet-A 8.3525 148.44 0.0027 0.000 33 36 -0.24758 33 37 0.54244 33 39 0.20196 34 37 -0.27379 12 Singlet-A 8.6021 144.13 0.0062 0.000 32 37 -0.21150 34 37 0.14318 35 39 0.63595 13 Singlet-A 8.6173 143.88 0.0055 0.000 31 36 0.10792 32 37 0.64600 35 39 0.18337 14 Singlet-A 8.7228 142.14 0.0129 0.000 30 37 -0.17362 31 36 -0.20776 31 37 0.40650 33 37 -0.10470 33 39 0.19228 34 38 0.35716 34 39 0.10996 15 Singlet-A 8.7661 141.44 0.0055 0.000 28 36 0.12817 31 36 0.10833 31 37 -0.24420 32 38 -0.12774 33 38 -0.13123 33 39 -0.10062 34 38 0.56601 16 Singlet-A 8.8430 140.21 0.0046 0.000 28 36 0.50992 29 36 0.15584 29 37 0.21409 30 38 -0.18680 31 37 0.22100 33 38 -0.12038 17 Singlet-A 8.9046 139.24 0.0173 0.000 28 36 0.16529 30 38 -0.12445 31 37 -0.23966 33 37 -0.18926 33 38 0.40198 33 39 0.36650 34 39 0.14898 18 Singlet-A 8.9185 139.02 0.0067 0.000 29 37 -0.11286 29 38 -0.16423 30 36 0.16796 30 37 0.41327 30 38 -0.16878 31 37 0.13434 32 38 0.39662 34 38 0.11790 19 Singlet-A 8.9679 138.25 0.0145 0.000 29 37 0.15029 30 37 -0.37498 30 38 -0.11618 31 37 -0.13421 32 38 0.49047 20 Singlet-A 9.0379 137.18 0.0086 0.000 28 36 0.34642 29 36 -0.11854 29 37 -0.14937 30 38 0.44904 30 39 -0.11068 31 38 0.19846 32 38 0.22828 PT1614S Mon Apr 24 11:38:24 2023 -19.14874 -19.14401 -19.13899 -19.12771 -19.12542 -19.11018 -19.10105 -1.04323 -1.03152 -1.02910 -1.01525 -1.01139 -1.00059 -0.98528 -0.57434 -0.55807 -0.54780 -0.53836 -0.53428 -0.52007 -0.51390 -0.43793 -0.43102 -0.42101 -0.39949 -0.39739 -0.38840 -0.36520 -0.34419 -0.33702 -0.33648 -0.32537 -0.32026 -0.31389 -0.29550 -0.00651 0.01966 0.03438 0.04742 0.07184 0.08071 0.10124 0.11029 0.11607 0.11858 0.13225 0.14358 0.14870 0.15532 0.17261 0.17497 0.18489 0.18735 0.19273 0.20335 0.20809 0.21742 0.22079 0.22745 0.23833 0.24391 0.25263 0.25355 0.26351 0.27165 0.27704 0.27811 0.28550 0.29451 0.30795 0.32077 0.34476 0.39151 0.42077 0.42933 0.44976 0.46903 0.49642 0.50425 0.51087 0.52668 0.53917 0.54026 0.55609 0.57596 0.59578 0.60548 0.61821 0.63203 0.64109 0.65466 0.88186 0.92343 0.94520 0.94951 0.96073 0.96985 0.98378 0.99762 1.01035 1.01942 1.02276 1.03447 1.04073 1.05865 1.06199 1.06526 1.07261 1.08533 1.09278 1.10973 1.14508 1.21447 1.23853 1.24236 1.26387 1.26900 1.27791 1.31001 1.31746 1.33724 1.35641 1.36422 1.37491 1.39657 1.41749 1.43712 1.45192 1.47553 1.49726 1.51561 1.52457 1.55254 1.56768 1.58826 1.60376 1.61111 1.64521 1.68156 1.69670 1.72328 1.74782 1.75530 1.77224 1.80529 1.81052 1.85757 2.00696 2.01464 2.01973 2.02845 2.06886 2.18633 2.21750 2.23510 2.24981 2.28506 2.31780 2.34481 2.36098 2.43127 2.45543 2.47506 2.47701 2.51485 2.60573 2.61661 2.64065 2.65494 2.68104 2.71424 2.77429 2.78343 2.79894 2.81608 3.05293 3.05668 3.07940 3.08915 3.11459 3.11991 3.12746 3.13390 3.14333 3.15417 3.16529 3.19294 3.19627 3.22073 3.28872 3.29703 3.32781 3.33850 3.34308 3.35047 3.36281 3.64724 3.67710 3.68666 3.70867 3.73485 3.74525 3.77481 3.86860 3.88777 3.90789 3.91767 3.93089 3.93296 3.94578 4.96256 4.97689 4.99385 5.01438 5.02884 5.05130 5.05869 5.34095 5.36221 5.38816 5.41219 5.42202 5.45323 5.47568 5.61311 5.63058 5.64924 5.65927 5.66796 5.69805 5.71571 49.86850 49.87758 49.89240 49.90263 49.92942 49.93662 49.96811 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 -0.665776 0.358428 0.345179 0.302202 -0.602100 0.371367 -0.682624 0.311189 0.281123 0.345863 -0.755316 0.402457 -0.657010 0.342723 0.354044 -0.701397 0.363333 0.300145 -0.644444 0.360528 0.270085 -0.00000 -1.3595 1.2796 -1.0573 2.1456 -27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198 14.6685 -1.1925 -13.4760 7.6897 -1.7419 6.0198 3.0695 23.2628 -8.9361 0.3723 1.3772 12.6839 -12.3853 -12.2398 -13.4540 -7.1743 -502.5030 -430.0714 -465.2008 1.4810 -49.5352 65.6864 46.1294 -5.8420 25.1525 -193.2010 -198.5675 -155.8816 12.6266 10.2349 23.8856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225021 RMSD=1.622e-09 PG=C01 [X(H14O7)] 0 -0.8456276009 1.5133534221 -1.3098355776 0 -0.2441268275 2.0835821756 -0.7952232554 0 -1.4507874953 1.1381245723 -0.6492068252 0 3.11031143 -0.2385118567 0.3678711767 0 0.081262904 -1.034944225 1.8774395309 0 0.9010760359 -0.6263312199 1.5378733571 0 -1.1850761454 -2.3558048961 -0.4584197183 0 -1.7106210959 -3.0688884221 -0.8324315523 0 -0.0102673921 -1.8542394369 1.3714794516 0 -1.8084380836 -1.655990219 -0.1821427025 0 2.1947149911 0.0552680786 0.3786080845 0 1.7638619207 -0.2677966944 -0.4693721931 0 0.7786795889 -0.6625431929 -1.7082633896 0 0.183063335 -1.3864923938 -1.4514444836 0 0.1891652462 0.1271172808 -1.7526543265 0 -2.1353872631 -0.0447103116 0.740347753 0 -1.3512651981 -0.2383587898 1.3140035283 0 -2.8576794899 0.2109929262 1.3214428858 0 1.1286919581 2.6325492393 0.3481892004 0 1.6676232267 1.8222246642 0.4358406941 0 1.7403394084 3.3493038019 0.1592753393 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:-.8456,1.5134,-1.3098;-.2441,2.0836,-.7952;-1.4508,1.1381,-.6492;3.1103,-.2385,.3679;.0813,-1.0349,1.8774;.9011,-.6263,1.5379;-1.1851,-2.3558,-.4584;-1.7106,-3.0689,-.8324;-.0103,-1.8542,1.3715;-1.8084,-1.656,-.1821;2.1947,.0553,.3786;1.7639,-.2678,-.4694;.7787,-.6625,-1.7083;.1831,-1.3865,-1.4514;.1892,.1271,-1.7527;-2.1354,-.0447,.7403;-1.3513,-.2384,1.314;-2.8577,.211,1.3214;1.1287,2.6325,.3482;1.6676,1.8222,.4358;1.7403,3.3493,.1593; 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/ CONF30 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 35 395.6619805095 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) -0.0187667527 0.000000 0.975597 0.000000 0.971311 1.539883 0.000000 4.640386 4.242307 4.871673 0.000000 4.184695 4.119977 3.667881 3.476814 0.000000 3.967199 3.754792 3.664408 2.529828 0.976915 0.000000 3.976245 4.550492 3.509209 4.859634 2.967242 3.365753 0.000000 4.687544 5.357233 4.219010 5.717792 3.832907 4.290151 0.961546 0.000000 4.384970 4.500637 3.887482 3.654561 0.967274 1.538178 2.231653 3.037071 0.000000 3.499062 4.099675 2.855370 5.148384 2.863310 3.370478 0.977062 1.558437 2.384630 0.000000 3.771013 3.382290 3.939374 0.961633 2.811003 1.866005 4.235195 5.145738 3.081227 4.389542 0.000000 3.269298 3.109209 3.513250 1.585800 2.987839 2.214042 3.613327 4.477718 3.008832 3.843294 1.004528 0.000000 2.744384 3.069361 3.055246 3.150658 3.671830 3.248645 2.878469 3.571302 3.395202 3.163726 2.622106 1.631337 0.000000 3.080156 3.557321 3.112354 3.632706 3.348943 3.166924 1.948710 2.607618 2.867937 2.376938 3.078069 2.171375 0.972017 0.000000 1.785647 2.220849 2.220175 3.628141 3.813084 3.449938 3.119052 3.830202 3.704829 3.104255 2.927400 2.069406 0.986439 1.543301 0.000000 2.879982 3.234884 1.949009 5.262476 2.680873 3.192873 2.771515 3.435071 2.861618 1.885234 4.346336 4.088684 3.856060 3.461148 3.412935 0.000000 3.195105 3.326560 2.399751 4.560793 1.733247 2.296450 2.766348 3.570465 2.100631 2.111194 3.679016 3.589612 3.721652 3.364532 3.451216 0.990671 0.000000 3.559231 3.849354 2.592755 6.060385 3.240197 3.856967 3.543157 4.088097 3.517875 2.616735 5.141972 4.979448 4.813034 4.414406 4.329015 0.961645 1.572023 0.000000 2.810620 1.869061 3.143536 3.488581 4.109285 3.476702 5.557681 6.477805 4.740846 5.224898 2.789213 3.079587 3.899890 4.503953 3.401976 4.239778 3.914728 4.764695 0.000000 3.075584 2.288802 3.371914 2.516467 3.571857 2.792400 5.137463 6.078161 4.148147 4.956096 1.844786 2.279663 3.400217 4.007696 3.138270 4.247477 3.759104 4.884539 0.977116 0.000000 3.495172 2.539926 3.965633 3.846135 4.992620 4.290754 6.441108 7.354305 5.622359 6.145190 3.332452 3.671399 4.528510 5.239016 4.055133 5.184422 4.874704 5.686951 0.961009 1.553624 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:.7328,-1.8034,.9504;1.5292,-1.5744,.4355;.0391,-1.9317,.2826;1.6859,2.6472,.0464;-.8539,1.0284,-1.6906;-.0166,1.3649,-1.3165;-2.5733,.3839,.6402;-3.4425,.3253,1.0473;-1.5371,1.3482,-1.0851;-2.4107,-.4678,.1899;1.3601,1.7578,-.1197;.8774,1.4536,.7071;.0165,.6848,1.86;-.9304,.6955,1.6409;.2844,-.2535,1.7154;-1.3729,-1.5072,-.992;-1.0725,-.6711,-1.4303;-1.635,-2.1162,-1.6886;2.7524,-.6112,-.5986;2.4355,.3078,-.4996;3.7005,-.5923,-.4431; 1.4212603 0.9766898 0.9122918 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= 2.18D-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 -535.328097866754 -535.344510256087 -0.016412389333 -535.344628555027 -0.000118298940 -535.344695467132 -0.000066912105 -535.344708642053 -0.000013174921 -535.344708906329 -0.000000264276 -535.344708945396 -0.000000039067 -535.344708951317 -0.000000005921 -535.344708951360 -0.000000000043 -535.344708951 9 5.335457230011e+02 -2.057792363751e+03 5.932587180414e+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. PT561.200S Mon Apr 24 11:39:35 2023 -19.14680 -19.14224 -19.13693 -19.12708 -19.12463 -19.10938 -19.10104 -1.04034 -1.02870 -1.02628 -1.01305 -1.00907 -0.99846 -0.98349 -0.57132 -0.55513 -0.54479 -0.53603 -0.53221 -0.51809 -0.51240 -0.43701 -0.43019 -0.42012 -0.39923 -0.39715 -0.38824 -0.36548 -0.34330 -0.33581 -0.33504 -0.32509 -0.32007 -0.31349 -0.29589 -0.00652 0.01900 0.03345 0.04657 0.07086 0.07973 0.10053 0.11046 0.11545 0.11873 0.13206 0.14330 0.14774 0.15380 0.17046 0.17404 0.18320 0.18525 0.19045 0.19983 0.20552 0.21474 0.21796 0.22424 0.23387 0.24142 0.24944 0.24999 0.26095 0.26924 0.27360 0.27450 0.28326 0.29074 0.30178 0.30993 0.33392 0.37211 0.40098 0.40793 0.42834 0.43806 0.46691 0.47460 0.49098 0.49840 0.51098 0.51307 0.51788 0.53265 0.54001 0.55700 0.56180 0.57098 0.59120 0.59640 0.61246 0.62081 0.65016 0.66238 0.66636 0.66931 0.69416 0.70301 0.72648 0.74827 0.75689 0.76622 0.76967 0.79965 0.80920 0.81844 0.82555 0.83529 0.84684 0.85063 0.85767 0.86803 0.87888 0.89728 0.90551 0.91966 0.92180 0.93238 0.94891 0.95622 0.96141 0.96666 0.96904 0.98204 0.99644 0.99960 1.02575 1.03420 1.04154 1.05589 1.06204 1.07016 1.07735 1.08685 1.09534 1.11416 1.11984 1.13165 1.13536 1.14688 1.16362 1.17853 1.18188 1.20159 1.21218 1.22544 1.23298 1.25352 1.26764 1.27414 1.28138 1.29594 1.31284 1.33026 1.34733 1.35769 1.36474 1.38326 1.39712 1.40634 1.41668 1.45705 1.46557 1.48770 1.49622 1.51508 1.52030 1.52533 1.55218 1.57498 1.58015 1.61988 1.63138 1.65392 1.67028 1.68513 1.70728 1.74257 1.76128 1.79290 1.81904 1.83547 1.88566 1.92965 1.94484 2.00945 2.03519 2.07837 2.09091 2.12510 2.15748 2.18225 2.23220 2.25082 2.31842 2.66805 2.68859 2.71471 2.71657 2.73026 2.74316 2.76899 2.78850 2.82131 2.84893 2.90670 2.92765 2.95628 2.99821 3.08627 3.12470 3.12860 3.14551 3.18176 3.18662 3.21231 3.22372 3.24156 3.25311 3.29233 3.30119 3.33322 3.34276 3.36372 3.36915 3.37345 3.39892 3.42497 3.43477 3.43957 3.44540 3.45156 3.45877 3.47108 3.47229 3.48137 3.49856 3.51361 3.52032 3.53018 3.54515 3.55440 3.58666 3.61584 3.76773 3.78140 3.81240 3.81841 3.86729 3.88350 3.95097 4.00123 4.00892 4.04332 4.06895 4.08832 4.12278 4.12449 4.13596 4.16057 4.19543 4.21730 4.25239 4.26545 4.28777 4.31101 4.33144 4.34701 4.37183 4.37810 4.38643 4.42426 4.60965 4.62841 4.63630 4.64251 4.67862 4.69999 4.72312 4.80469 4.82664 4.84108 4.84415 4.85566 4.85725 4.90092 5.03995 5.04982 5.06325 5.08787 5.09056 5.10271 5.11909 5.14364 5.16437 5.18663 5.19430 5.21041 5.22484 5.22927 5.24037 5.24811 5.27372 5.28551 5.30718 5.30990 5.32114 5.32775 5.33687 5.34970 5.35238 5.36933 5.38103 5.40303 5.41815 5.43562 5.45807 5.46847 5.47986 5.51079 5.52153 5.53918 5.54601 5.55634 5.57355 5.59254 5.59681 5.60436 5.61809 5.62817 5.65607 5.69309 5.71026 5.73240 5.75088 5.76533 5.77044 5.78410 5.81104 5.82019 5.84928 5.90387 6.89142 6.92970 6.95660 6.96740 6.98675 6.99883 7.01048 7.01766 7.04221 7.05212 7.08023 7.08610 7.10849 7.16244 14.33739 14.34073 14.34918 14.36157 14.37071 14.37827 14.38632 14.40152 14.40424 14.41794 14.42701 14.42959 14.43867 14.44521 14.44952 14.46639 14.46767 14.47519 14.48818 14.50722 14.52288 14.65463 14.66759 14.66991 14.67857 14.68596 14.69818 14.71204 15.02381 15.03880 15.05690 15.07643 15.08387 15.08909 15.10806 49.97692 49.98843 50.00857 50.02985 50.05226 50.06716 50.08098 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 -0.664097 0.356376 0.328406 0.258585 -0.599539 0.368222 -0.604029 0.267792 0.248802 0.338132 -0.752529 0.485284 -0.700110 0.325274 0.374127 -0.672531 0.406242 0.253630 -0.635046 0.386905 0.230107 -0.00000 -1.3048 1.2063 -1.0239 2.0509 -28.4865 -43.3845 -55.0518 7.2571 -1.7111 5.7748 13.8211 -1.0769 -12.7442 7.2571 -1.7111 5.7748 2.9775 22.0047 -8.6709 0.3783 1.2623 12.2776 -11.7882 -11.6989 -12.6388 -7.1281 -512.4919 -429.1134 -457.2337 -1.6476 -49.0495 64.8066 44.3100 -4.2916 23.9834 -191.8319 -197.9589 -153.4554 12.9682 10.0505 22.4206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.344709 RMSD=7.719e-09 Dipole=0.0094472,-0.6288093,0.5055289 Quadrupole=8.9682833,1.9320666,-10.9003499,6.0811155,-1.2366082,2.6771792 PG=C01 [X(H14O7)] 0 -0.8456276009 1.5133534221 -1.3098355776 0 -0.2441268275 2.0835821756 -0.7952232554 0 -1.4507874953 1.1381245723 -0.6492068252 0 3.11031143 -0.2385118567 0.3678711767 0 0.081262904 -1.034944225 1.8774395309 0 0.9010760359 -0.6263312199 1.5378733571 0 -1.1850761454 -2.3558048961 -0.4584197183 0 -1.7106210959 -3.0688884221 -0.8324315523 0 -0.0102673921 -1.8542394369 1.3714794516 0 -1.8084380836 -1.655990219 -0.1821427025 0 2.1947149911 0.0552680786 0.3786080845 0 1.7638619207 -0.2677966944 -0.4693721931 0 0.7786795889 -0.6625431929 -1.7082633896 0 0.183063335 -1.3864923938 -1.4514444836 0 0.1891652462 0.1271172808 -1.7526543265 0 -2.1353872631 -0.0447103116 0.740347753 0 -1.3512651981 -0.2383587898 1.3140035283 0 -2.8576794899 0.2109929262 1.3214428858 0 1.1286919581 2.6325492393 0.3481892004 0 1.6676232267 1.8222246642 0.4358406941 0 1.7403394084 3.3493038019 0.1592753393