Gaussian 16 GINC-GASCONES APULGAR Optimization flumetsulam CONF14 water EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 83 83 546 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H9F2N5O2S)] C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 316.2225063999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.835,-1.8927,-.1499;-.5188,1.302,1.5251;-4.1204,-.7757,-.596;-.6697,-3.1996,.4486;-1.3392,-1.7243,-1.4954;2.5563,-.5399,.6219;-1.8266,-1.0457,.8597;1.5581,-1.3737,.8961;1.0883,-.1514,-.9592;3.122,1.0979,-.989;.737,-1.0763,-.0788;2.2745,.1962,-.4951;-2.2993,.2227,.4704;3.7209,-.3921,1.2974;4.2588,1.2648,-.3556;4.5926,.5216,.8118;-1.6504,1.4005,.8227;-3.4758,.3394,-.26;-2.1367,2.6441,.4826;-3.9914,1.5636,-.6311;5.2305,2.2653,-.874;-3.313,2.7119,-.2498;-1.6232,-1.1798,1.8474;3.8775,-1.0076,2.1706;5.5366,.6817,1.3113;-1.6064,3.5379,.7814;-4.9106,1.6179,-1.1983;6.1922,1.7919,-1.0764;5.4107,3.0387,-.1255;4.8704,2.7361,-1.7847;-3.7089,3.6785,-.5281; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880161/Gau-33066.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880161/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flumetsulam CONF14 water 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 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.447 1.4467 1.6492 1.7728 1.3355 1.3311 1.3292 1.3672 1.3544 1.4085 1.0173 1.3088 1.3244 1.3203 1.3323 1.3121 1.3902 1.3896 1.3529 1.0798 1.4236 1.4879 1.0799 1.3779 1.3792 1.3874 1.0814 1.3872 1.0814 1.0908 1.0912 1.0866 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.982 106.2212 107.3397 107.4596 107.022 105.791 110.5781 127.6848 121.7345 119.6725 113.9862 117.0056 100.0774 100.866 117.2811 118.7882 122.015 119.1709 109.3064 122.42 128.27 122.4301 120.3338 117.2088 116.6597 117.7612 125.5791 122.1783 118.8993 118.9224 119.7261 119.8225 120.4513 117.7953 119.6995 122.5037 118.1839 119.6384 122.1756 118.2708 120.3135 121.4155 118.5506 120.2315 121.215 110.4039 110.2079 111.5227 106.8113 108.947 108.8155 121.2868 119.3483 119.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 -172.8534 41.5063 -40.8051 173.5547 73.2655 -72.3748 -29.4431 152.4253 -161.9655 19.9028 83.6621 -94.4695 -0.2208 -179.6347 0.0282 -179.3345 179.4829 0.1202 179.3894 -0.5561 0.0346 -179.9109 -93.4488 88.5039 51.1882 -126.8591 -177.8101 0.3756 177.7616 -0.3631 0.1773 179.492 -0.175 -179.4089 0.0829 -179.8391 1.8784 -177.6703 179.9834 0.4347 -1.1754 178.286 -179.3223 0.1392 -0.1214 179.942 179.8193 -0.1173 0.0664 -179.9974 179.9883 -0.0754 -123.3143 118.9276 -2.043 56.7612 -60.997 178.0324 179.8637 0.0162 -0.5959 179.5566 178.9333 -0.4478 -0.5205 -179.9017 0.19 -179.8517 -179.9643 -0.006 0.3507 -179.6077 179.7255 -0.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 568 A 546 A 878 568 2032.4379572763 31 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=131 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= 546 RedAO= T EigKep= 1.14D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 Berny optimization. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00472 0.00774 0.01076 0.01600 0.01614 0.01904 0.02047 0.02067 0.02245 0.02257 0.02267 0.02285 0.02300 0.02304 0.02314 0.02319 0.02333 0.02342 0.02347 0.02455 0.02477 0.02552 0.02658 0.03764 0.07295 0.07589 0.10183 0.11217 0.13254 0.15659 0.15917 0.15999 0.16000 0.16002 0.16004 0.16008 0.16071 0.16768 0.19448 0.22033 0.22211 0.22515 0.23559 0.23784 0.24471 0.24726 0.24900 0.24995 0.25012 0.25026 0.25217 0.25263 0.26973 0.28729 0.31228 0.34002 0.34671 0.34760 0.35226 0.35822 0.35835 0.35881 0.36008 0.36011 0.36381 0.39008 0.43274 0.44118 0.44645 0.44693 0.45064 0.46290 0.47885 0.48510 0.48829 0.50209 0.51154 0.52672 0.55228 0.57345 0.58618 0.59480 0.60276 0.62877 0.66638 0.91324 0.97438 -1.15995407e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75997 2.75663 3.18590 3.39224 2.56035 2.55193 2.55654 2.61681 2.57662 2.68957 1.92690 2.49996 2.52711 2.52723 2.52965 2.50783 2.63896 2.63655 2.57108 2.04246 2.69911 2.82400 2.04292 2.60991 2.61462 2.63513 2.04504 2.63371 2.04516 2.06758 2.06825 2.05792 2.04608 2.11614 1.84502 1.88931 1.87311 1.87404 1.85021 1.92833 2.23288 2.12197 2.06706 1.91832 1.99368 1.74702 1.76938 2.04094 2.08021 2.12254 2.07816 1.90188 2.13972 2.24158 2.13103 2.11741 2.03466 2.03321 2.04906 2.20091 2.13382 2.07226 2.07711 2.09671 2.09041 2.09607 2.04697 2.08791 2.14831 2.06605 2.07938 2.13771 2.06222 2.08967 2.13125 2.07141 2.08425 2.12749 1.91966 1.91664 1.94098 1.86757 1.90988 1.90761 2.11197 2.08557 2.08564 3.11390 0.77816 -0.88803 3.05941 1.11060 -1.22514 -0.44471 2.77005 -2.75711 0.45765 1.52808 -1.54034 0.00088 -3.13636 -0.00227 -3.13964 3.13528 -0.00209 3.14065 -0.00303 0.00385 -3.13983 -1.63535 1.52066 0.66748 -2.45969 -3.06946 0.00085 3.06632 -0.00219 0.00249 3.13954 -0.00155 -3.13804 0.00320 -3.13597 0.01421 -3.12441 -3.14116 0.00341 0.00527 3.13666 -3.12267 0.00872 -0.00220 3.13874 -3.14149 -0.00056 -0.00137 3.14089 3.13780 -0.00313 -2.14568 2.08665 -0.02708 0.99824 -1.05261 3.11685 3.13162 -0.00014 -0.01301 3.13841 3.12072 -0.01228 -0.01059 3.13959 0.01095 -3.13373 -3.14072 -0.00221 0.00039 -3.13811 3.13317 -0.00534 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00002 0.00003 -0.00001 -0.00002 0.00038 0.00023 0.00040 0.00024 0.00036 0.00021 -0.00030 0.00031 -0.00042 0.00020 -0.00034 0.00028 0.00004 0.00014 0.00002 -0.00004 -0.00008 -0.00014 -0.00006 -0.00019 0.00006 -0.00008 0.00001 -0.00015 0.00011 -0.00005 0.00050 -0.00009 -0.00050 0.00010 -0.00006 0.00000 0.00013 0.00006 -0.00005 -0.00007 -0.00004 -0.00006 0.00011 0.00009 0.00002 0.00004 -0.00013 -0.00011 0.00002 -0.00007 0.00016 0.00008 -0.00002 0.00007 -0.00000 0.00008 0.00039 0.00041 0.00036 0.00038 0.00040 0.00034 -0.00006 -0.00004 -0.00004 -0.00002 0.00009 0.00003 0.00007 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00016 0.00016 -0.00016 -0.00008 0.00014 0.00017 0.00015 -0.00007 -0.00013 -0.00003 0.00003 -0.00009 -0.00002 0.00008 -0.00018 0.00004 -0.00010 -0.00011 -0.00003 -0.00001 -0.00018 -0.00001 -0.00000 -0.00011 -0.00006 -0.00002 -0.00002 -0.00008 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 -0.00003 -0.00010 0.00004 -0.00003 0.00012 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-0.00002 0.00005 -0.00010 -0.00003 0.00001 0.00002 0.00011 0.00002 0.00000 0.00001 0.00001 0.00007 0.00011 -0.00000 -0.00000 0.00007 0.00013 0.00001 0.00007 -0.00003 -0.00001 0.00000 -0.00006 0.00000 0.00007 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00004 -0.00011 0.00001 -0.00001 -0.00000 -0.00004 -0.00009 -0.00002 0.00005 0.00005 -0.00005 0.00007 0.00001 -0.00009 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00006 0.00010 0.00005 0.00002 -0.00007 0.00003 0.00003 -0.00006 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00006 -0.00001 -0.00000 0.00002 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00026 0.00043 0.00032 0.00049 0.00032 0.00049 -0.00031 -0.00015 -0.00036 -0.00020 -0.00036 -0.00020 0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00004 0.00006 0.00002 0.00005 0.00001 0.00004 0.00001 -0.00016 -0.00019 0.00020 0.00005 -0.00023 -0.00008 0.00007 0.00007 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00008 0.00001 0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00004 -0.00000 -0.00001 0.00066 0.00068 0.00062 0.00063 0.00065 0.00059 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00000 2.75998 2.75665 3.18601 3.39227 2.56035 2.55193 2.55655 2.61689 2.57672 2.68956 1.92689 2.50003 2.52724 2.52724 2.52972 2.50779 2.63895 2.63655 2.57102 2.04246 2.69917 2.82401 2.04292 2.60992 2.61462 2.63512 2.04504 2.63371 2.04517 2.06759 2.06824 2.05792 2.04608 2.11617 1.84503 1.88930 1.87314 1.87407 1.85009 1.92834 2.23287 2.12196 2.06702 1.91823 1.99366 1.74707 1.76943 2.04090 2.08028 2.12254 2.07807 1.90187 2.13973 2.24158 2.13099 2.11744 2.03467 2.03318 2.04900 2.20101 2.13386 2.07228 2.07704 2.09673 2.09044 2.09601 2.04696 2.08792 2.14830 2.06606 2.07939 2.13769 2.06221 2.08965 2.13128 2.07141 2.08424 2.12750 1.91960 1.91663 1.94098 1.86759 1.90988 1.90767 2.11198 2.08558 2.08562 3.11417 0.77859 -0.88771 3.05990 1.11092 -1.22466 -0.44502 2.76990 -2.75747 0.45745 1.52772 -1.54054 0.00088 -3.13636 -0.00233 -3.13969 3.13524 -0.00213 3.14071 -0.00301 0.00390 -3.13982 -1.63531 1.52067 0.66732 -2.45989 -3.06926 0.00089 3.06609 -0.00226 0.00256 3.13961 -0.00155 -3.13804 0.00324 -3.13596 0.01418 -3.12442 -3.14116 0.00343 0.00535 3.13666 -3.12261 0.00870 -0.00221 3.13873 -3.14147 -0.00053 -0.00139 3.14085 3.13780 -0.00314 -2.14502 2.08733 -0.02646 0.99888 -1.05196 3.11744 3.13163 -0.00013 -0.01303 3.13840 3.12067 -0.01232 -0.01057 3.13963 0.01097 -3.13375 -3.14071 -0.00224 0.00036 -3.13810 3.13313 -0.00533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.001387 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.081370e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4605 1.4587 1.6859 1.7951 1.3549 1.3504 1.3529 1.3848 1.3635 1.4233 1.0197 1.3229 1.3373 1.3374 1.3386 1.3271 1.3965 1.3952 1.3606 1.0808 1.4283 1.4944 1.0811 1.3811 1.3836 1.3944 1.0822 1.3937 1.0823 1.0941 1.0945 1.089 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.2462 105.7119 108.2495 107.3211 107.3744 106.009 110.4852 127.9347 121.5797 118.4339 109.9118 114.2296 100.0971 101.3779 116.9374 119.1872 121.6125 119.0698 108.9698 122.5968 128.4328 122.0991 121.3189 116.5772 116.4945 117.4025 126.1028 122.2586 118.7316 119.0097 120.1324 119.7716 120.0959 117.2827 119.6283 123.0888 118.3759 119.14 122.4816 118.1565 119.7292 122.1118 118.6829 119.4189 121.8963 109.9884 109.8154 111.2099 107.0039 109.428 109.2983 121.007 119.4944 119.4983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 178.4136 44.5853 -50.8803 175.2915 63.6327 -70.1956 -25.4799 158.7122 -157.9708 26.2213 87.5527 -88.2552 0.0502 -179.7 -0.1302 -179.8882 179.6385 -0.1195 179.946 -0.1739 0.2206 -179.8992 -93.6989 87.1273 38.2438 -140.93 -175.8669 0.0487 175.6874 -0.1253 0.1428 179.8826 -0.0887 -179.7965 0.1836 -179.678 0.8141 -179.0153 -179.9751 0.1955 0.3017 179.7172 -178.9157 0.4998 -0.1259 179.8363 -179.9942 -0.032 -0.0783 179.9597 179.783 -0.1791 -122.9386 119.556 -1.5513 57.1952 -60.3102 178.5825 179.4289 -0.008 -0.7456 179.8176 178.8042 -0.7035 -0.607 179.8853 0.6275 -179.5495 -179.9499 -0.1269 0.0223 -179.8006 179.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0318870682 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.835,-1.8927,-.1499;-.5187,1.302,1.5251;-4.1205,-.7757,-.596;-.6697,-3.1996,.4486;-1.3392,-1.7243,-1.4954;2.5563,-.5399,.6219;-1.8266,-1.0457,.8597;1.5581,-1.3737,.8961;1.0883,-.1514,-.9592;3.1219,1.0979,-.989;.737,-1.0763,-.0788;2.2745,.1962,-.4952;-2.2993,.2227,.4704;3.7209,-.3921,1.2974;4.2588,1.2648,-.3556;4.5926,.5217,.8118;-1.6504,1.4005,.8227;-3.4758,.3394,-.26;-2.1367,2.6441,.4826;-3.9914,1.5636,-.6311;5.2305,2.2653,-.874;-3.313,2.7119,-.2498;-1.6232,-1.1798,1.8474;3.8775,-1.0076,2.1706;5.5366,.6817,1.3113;-1.6064,3.5379,.7814;-4.9106,1.6179,-1.1982;6.1922,1.7919,-1.0764;5.4107,3.0387,-.1255;4.8704,2.7361,-1.7847;-3.7089,3.6785,-.5281; 0.000000 3.620938 0.000000 3.498672 4.667738 0.000000 1.446975 4.630976 4.344486 0.000000 1.446699 4.353683 3.073143 2.530645 0.000000 3.731842 3.696446 6.790991 4.184641 4.589182 0.000000 1.649171 2.768579 2.730114 2.479257 2.498874 4.418390 0.000000 2.662814 3.445005 5.901705 2.915054 3.773138 1.329160 3.400793 0.000000 2.717737 3.296478 5.258594 3.790004 2.941779 2.192234 3.550353 2.270849 0.000000 5.030393 4.429105 7.491125 5.908604 5.303073 2.365845 5.700960 3.479575 2.386898 0.000000 1.772787 3.131337 4.894146 2.601066 2.595628 2.022005 2.730155 1.308831 1.324372 3.353109 0.000000 3.761853 3.620246 6.469146 4.592442 4.212757 1.367152 4.494108 2.216568 1.320308 1.332312 2.038732 0.000000 2.646411 2.334044 2.334586 3.790561 2.928583 4.917434 1.408507 4.196359 3.695893 5.682057 3.347834 4.674665 0.000000 5.010292 4.571265 8.075843 5.280170 5.931210 1.354440 5.603047 2.408784 3.475770 2.793982 3.356458 2.377302 6.107803 0.000000 5.996625 5.134579 8.627518 6.698405 6.447617 2.666704 6.621829 3.977724 3.524544 1.312084 4.238022 2.258126 6.691625 2.401513 0.000000 6.017693 5.219505 8.920868 6.455328 6.749325 2.304215 6.607957 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.208,-1.9156,-.2501;-.4016,.9759,1.8219;-4.1863,-.0634,-.7761;-1.1751,-3.2539,.3338;-1.7466,-1.6859,-1.5862;2.373,-.8902,.4215;-2.1044,-.9719,.8214;1.3161,-1.6936,.6818;.8301,-.2561,-1.0372;2.9547,.8802,-1.0733;.4585,-1.2489,-.222;2.0774,-.0215,-.6156;-2.2778,.4095,.526;3.5882,-.8771,1.0395;4.1435,.9149,-.4845;4.4897,.0358,.5866;-1.4252,1.3904,1.0369;-3.3264,.8525,-.2807;-1.5861,2.7378,.7797;-3.521,2.1896,-.5787;5.1512,1.9112,-.9589;-2.6427,3.1292,-.0419;-1.8116,-1.1613,1.7796;3.7468,-1.5857,1.8401;5.4691,.094,1.0407;-.8942,3.452,1.2066;-4.3501,2.478,-1.2116;6.0672,1.3986,-1.2679;5.4219,2.5841,-.1393;4.7648,2.4962,-1.7922;-2.7846,4.1794,-.2638; 0.4553778 0.1929183 0.1563021 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 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= 546 RedAO= T EigKep= 1.23D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 562 562 562 562 562 MxSgAt= 31 MxSgA2= 31. 1 3.46652095e+00 3.25404330e+00 2.73514701e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004932334 0.005158521 0.003652360 0.011907479 -0.001530150 0.007720727 -0.007766812 -0.011710786 -0.003992889 0.000278427 -0.016345485 0.005762602 -0.006409144 -0.000085262 -0.013693777 0.009446046 0.001702678 0.005596099 -0.006066824 -0.003114523 0.005943154 -0.004145826 -0.013021633 0.013462055 -0.009284442 0.004159225 -0.012024076 -0.006037112 0.004714888 -0.010013107 -0.006183803 -0.003652978 -0.004559082 0.004191143 0.006043004 -0.004233851 -0.002214483 0.002285220 0.001540715 0.005754546 -0.002484081 0.007130044 0.009044396 0.002789882 0.003459903 0.004681328 0.001719000 0.001318752 -0.006739215 0.002701977 -0.004116851 0.003123271 0.008932821 0.001047979 0.002062932 0.004365870 0.001265750 -0.004419916 0.000676721 -0.002746035 0.002293905 0.002873811 -0.001895319 -0.001594967 0.004303120 -0.001552986 0.002170038 0.000039292 -0.000124165 -0.000748510 -0.000822389 0.000531979 0.000748814 0.000344798 0.000142440 0.001245438 -0.000159037 0.000675556 -0.000615168 -0.001295061 -0.000405402 0.001830497 -0.001455870 -0.000012318 0.000189012 0.001195054 0.001997016 -0.001196206 0.000421604 -0.001467891 -0.000477181 0.001249770 -0.000409384 0.016345485 0.005335130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1485.06464185035 -1485.06464608425 -0.000004233907 -1485.06464605841 0.000000025844 -1485.06464613942 -0.000000081008 -1485.06464614054 -0.000000001125 -1485.06464614117 -0.000000000625 -1485.06464614133 -0.000000000159 -1485.06464614129 0.000000000037 -1485.06464614110 0.000000000185 -1485.06464614 9 1.480544204010e+03 -7.548654680053e+03 2.554407003914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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) PT21132.900S 2022-06-14T18:18:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.249111 -0.083771 -0.156704 -0.244764 -0.287092 0.086728 -0.676389 0.142590 -0.062260 -0.167574 -1.050008 -0.196665 1.039510 0.048031 0.220835 -0.156862 -0.574173 -0.549494 0.037707 0.130502 -0.450868 -0.242242 0.424266 0.208629 0.197038 0.179630 0.179235 0.196417 0.199169 0.172396 0.187070 -0.00000 -89.10184 -24.71373 -24.70974 -19.15365 -19.15321 -14.44941 -14.38037 -14.37871 -14.34276 -14.34134 -10.29969 -10.28454 -10.28406 -10.28246 -10.25738 -10.25594 -10.24724 -10.20461 -10.20034 -10.19383 -10.19312 -10.17051 -8.16315 -6.12575 -6.12563 -6.12440 -1.25269 -1.24958 -1.15977 -1.13253 -1.04864 -0.98682 -0.97178 -0.96365 -0.88353 -0.87790 -0.82202 -0.78054 -0.77472 -0.75557 -0.71943 -0.69095 -0.66149 -0.65390 -0.65138 -0.62790 -0.58907 -0.58324 -0.56237 -0.55966 -0.54849 -0.54110 -0.52684 -0.52005 -0.51061 -0.49603 -0.49133 -0.49087 -0.48536 -0.47675 -0.45883 -0.45815 -0.43955 -0.41398 -0.41096 -0.40748 -0.39580 -0.39337 -0.39047 -0.38902 -0.38407 -0.38064 -0.37830 -0.36378 -0.35171 -0.34966 -0.33625 -0.32756 -0.30274 -0.29012 -0.28109 -0.26986 -0.26830 -0.07745 -0.05439 -0.04238 -0.02449 -0.01326 -0.00505 0.00890 0.01632 0.02528 0.02729 0.02826 0.03380 0.03982 0.04384 0.04997 0.05173 0.05687 0.05768 0.06008 0.06169 0.06797 0.07172 0.07616 0.07885 0.08358 0.08515 0.08809 0.09035 0.09350 0.09659 0.10282 0.10372 0.11015 0.11314 0.11924 0.12555 0.12871 0.12954 0.13553 0.13968 0.14104 0.14434 0.14655 0.14858 0.15062 0.15560 0.16026 0.16659 0.17055 0.17298 0.17755 0.17831 0.18194 0.18517 0.19479 0.19578 0.19910 0.20006 0.20312 0.20338 0.20770 0.20865 0.21297 0.21317 0.21646 0.22228 0.22443 0.22504 0.23100 0.23202 0.23614 0.23775 0.24146 0.24734 0.24843 0.25114 0.25480 0.25776 0.25940 0.26318 0.26602 0.26953 0.27402 0.27465 0.27748 0.28241 0.28478 0.28960 0.29487 0.29896 0.30546 0.30851 0.31070 0.31743 0.32532 0.32753 0.33049 0.33787 0.33995 0.34493 0.34621 0.35062 0.36044 0.36320 0.36541 0.36806 0.37928 0.38308 0.38664 0.38832 0.39038 0.39348 0.40274 0.40872 0.41620 0.42225 0.42781 0.43596 0.44402 0.45189 0.45687 0.46446 0.46713 0.47114 0.48293 0.48957 0.49193 0.49990 0.51087 0.51489 0.52115 0.53129 0.54077 0.54762 0.55131 0.56390 0.57363 0.57634 0.58235 0.58414 0.59170 0.60363 0.60618 0.61743 0.62301 0.63151 0.63653 0.65035 0.66407 0.67046 0.67344 0.67864 0.68226 0.69016 0.69554 0.70537 0.71032 0.71871 0.72217 0.72971 0.74783 0.75233 0.76939 0.77353 0.77927 0.78581 0.79084 0.80268 0.81114 0.82191 0.82630 0.83248 0.83566 0.84402 0.84640 0.84783 0.86485 0.87013 0.88440 0.88690 0.90149 0.90395 0.91495 0.92146 0.93185 0.93560 0.93980 0.94899 0.95479 0.96019 0.96882 0.97920 0.99099 0.99384 0.99907 1.00388 1.01056 1.01404 1.02288 1.02604 1.03344 1.04010 1.05064 1.05851 1.06001 1.07082 1.07841 1.09757 1.09851 1.10643 1.14416 1.14624 1.15512 1.16175 1.17578 1.18314 1.19583 1.20349 1.21592 1.21737 1.22304 1.24255 1.25042 1.25486 1.28750 1.30305 1.31314 1.34009 1.35497 1.36365 1.36923 1.38386 1.41903 1.42845 1.43791 1.44707 1.45549 1.46075 1.46853 1.47471 1.47789 1.49842 1.51612 1.53053 1.53437 1.53869 1.54357 1.54828 1.55673 1.55969 1.57242 1.58594 1.59876 1.60445 1.61069 1.62006 1.62852 1.64695 1.66275 1.67970 1.68744 1.69320 1.69997 1.70994 1.72598 1.73956 1.74490 1.76143 1.77956 1.78461 1.79085 1.80750 1.81505 1.83266 1.84421 1.85486 1.87893 1.88392 1.88942 1.89686 1.90113 1.91259 1.92307 1.94743 1.96692 1.97155 1.98607 1.98759 1.99241 2.00260 2.00994 2.01199 2.03771 2.04421 2.09705 2.10367 2.10459 2.12676 2.13238 2.14233 2.16953 2.18059 2.19206 2.20135 2.20753 2.26983 2.27850 2.28415 2.29986 2.32309 2.32566 2.34454 2.37074 2.38649 2.43679 2.44813 2.46734 2.47269 2.48190 2.50138 2.51524 2.51717 2.54920 2.55805 2.56960 2.60805 2.63522 2.64414 2.65131 2.66270 2.67611 2.67917 2.68698 2.68814 2.70312 2.70999 2.72646 2.73777 2.73982 2.74718 2.75859 2.77182 2.77834 2.78682 2.78928 2.79306 2.80632 2.81458 2.82428 2.83860 2.85316 2.86394 2.87045 2.88204 2.88370 2.88764 2.91631 2.92204 2.93164 2.94396 2.96594 2.97786 2.98119 2.98717 3.00807 3.03521 3.08044 3.09543 3.10315 3.11759 3.11986 3.14402 3.14973 3.19711 3.21279 3.30319 3.32872 3.33817 3.35301 3.43411 3.48727 3.49777 3.52879 3.54215 3.55456 3.58730 3.61843 3.62566 3.65332 3.73869 3.77443 3.77902 3.78389 3.78773 3.79835 3.81151 3.86968 3.87914 3.90929 3.93536 3.95466 3.96408 3.96978 3.98586 3.99334 4.00140 4.05297 4.08080 4.10304 4.11648 4.12813 4.17256 4.30932 4.31272 4.42657 4.43766 4.67023 4.68417 4.78050 4.82188 4.87160 4.92289 5.03343 5.05968 5.07456 5.08187 5.12509 5.20217 5.29104 5.31865 5.40549 6.33499 6.39204 6.46131 6.48655 6.72139 6.79848 8.20267 17.35826 17.42693 17.55232 23.51385 23.74311 23.84035 23.87279 23.88606 23.89220 23.94621 23.98058 24.02627 24.07349 24.14002 24.17223 35.45958 35.53104 35.55671 35.66418 35.71265 49.86097 49.90791 66.79920 66.80990 189.31803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.097555 -0.093826 -0.166183 -0.208715 -0.273989 0.151803 -0.594391 0.081180 -0.035072 -0.148886 -0.921765 -0.330104 0.993848 0.079872 0.253901 -0.181229 -0.441692 -0.635488 0.026510 0.147216 -0.444949 -0.285462 0.389537 0.212012 0.200013 0.182571 0.182241 0.198387 0.200769 0.174038 0.190299 -0.00000 4.10111355e+00 3.40472908e+00 2.58041463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4240 8.6540 6.5588 15.0522 -85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3996 33.5734 -15.9041 -17.6694 -17.1570 2.7605 -3.3996 248.9120 116.5028 33.8844 -3.4357 65.1905 37.4153 1.3631 -6.1831 0.1031 11.5994 -4796.0468 -2309.4103 -719.1364 16.8123 148.4700 -146.5198 39.2821 29.4350 -23.1746 -1240.8534 -1073.0866 -505.3248 -112.9050 40.1276 -20.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1485.0646461 5.321E-9 1.671E-5 27.2016478,-14.6832907,-12.5183571,-7.7215297,4.4094207,-2.418051 C01 [X(C12H9F2N5O2S1)] 3.5803167 4.0653708 2.3924767 0.000009776 0.000033274 0.000005547 0.000009997 -0.000001729 0.000008494 -0.000016587 -0.000013597 -0.000001473 0.000005216 -0.000033040 0.000025548 -0.000010219 0.000006119 -0.000038216 -0.000006847 0.000001228 -0.000010200 -0.000015275 0.000010045 0.000025084 0.000004331 0.000002636 0.000008587 0.000016274 0.000021096 -0.000036221 0.000020897 -0.000000578 -0.000004785 -0.000041676 -0.000045409 0.000046971 0.000000768 0.000009572 0.000000583 0.000002409 -0.000005479 -0.000004690 0.000051793 0.000026329 0.000012933 -0.000024066 -0.000014007 -0.000008604 -0.000027096 -0.000018997 0.000017129 -0.000029937 0.000003860 -0.000023982 0.000029806 0.000030284 0.000014052 -0.000002679 -0.000002453 -0.000003634 0.000002957 -0.000000365 0.000000020 0.000003969 0.000014664 -0.000000072 0.000004594 -0.000008687 -0.000001763 0.000014983 0.000017102 0.000001975 -0.000009219 -0.000002826 -0.000000360 0.000002772 0.000005679 -0.000006932 0.000002391 -0.000000882 -0.000004765 0.000000864 -0.000002226 -0.000000758 -0.000004247 -0.000010075 -0.000009157 0.000005165 -0.000012991 -0.000005491 -0.000000886 -0.000006707 -0.000000064 -0.000000227 -0.000001841 -0.000005756 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9115,-2.0678,-.0528;-.5231,1.0557,1.7903;-4.0651,-.6325,-.8092;-.7434,-3.3416,.6417;-1.4251,-2.0117,-1.417;2.4988,-.5718,.6237;-1.9498,-1.1552,.9123;1.5344,-1.4723,.9227;.9456,-.2452,-.9226;2.9227,1.13,-.9983;.6636,-1.2068,-.0372;2.141,.1696,-.4898;-2.2728,.1675,.498;3.6813,-.3643,1.2699;4.0776,1.3534,-.3837;4.4856,.6104,.7659;-1.5594,1.2809,.9471;-3.3364,.4162,-.37;-1.8673,2.5745,.5739;-3.675,1.6924,-.7838;4.9783,2.4217,-.9134;-2.9323,2.77,-.3047;-1.6713,-1.2311,1.8903;3.8929,-.9826,2.1308;5.4346,.8212,1.2388;-1.2793,3.3981,.9575;-4.509,1.8282,-1.46;5.9583,1.9991,-1.1544;5.139,3.1855,-.1462;4.5562,2.8879,-1.8025;-3.1879,3.7746,-.6174; Gaussian 16 GINC-GASCONES APULGAR Optimization flumetsulam CONF14 water EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9115,-2.0678,-.0528;-.5231,1.0557,1.7903;-4.0651,-.6325,-.8092;-.7434,-3.3416,.6417;-1.4251,-2.0117,-1.417;2.4988,-.5718,.6237;-1.9498,-1.1552,.9123;1.5344,-1.4723,.9227;.9456,-.2452,-.9226;2.9227,1.13,-.9983;.6636,-1.2068,-.0372;2.141,.1696,-.4898;-2.2728,.1675,.498;3.6813,-.3643,1.2699;4.0776,1.3534,-.3837;4.4856,.6104,.7659;-1.5594,1.2809,.9471;-3.3364,.4162,-.37;-1.8673,2.5745,.5739;-3.675,1.6924,-.7838;4.9783,2.4217,-.9134;-2.9323,2.77,-.3047;-1.6713,-1.2311,1.8903;3.8929,-.9826,2.1308;5.4346,.8212,1.2388;-1.2793,3.3981,.9575;-4.509,1.8282,-1.46;5.9583,1.9991,-1.1544;5.139,3.1855,-.1462;4.5562,2.8879,-1.8025;-3.1879,3.7746,-.6174; Optimization flumetsulam CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/flumetsulam/water/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4605 1.4587 1.6859 1.7951 1.3549 1.3504 1.3529 1.3848 1.3635 1.4233 1.0197 1.3229 1.3373 1.3374 1.3386 1.3271 1.3965 1.3952 1.3606 1.0808 1.4283 1.4944 1.0811 1.3811 1.3836 1.3944 1.0822 1.3937 1.0823 1.0941 1.0945 1.089 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.2462 105.7119 108.2495 107.3211 107.3744 106.009 110.4852 127.9347 121.5797 118.4339 109.9118 114.2296 100.0971 101.3779 116.9374 119.1872 121.6125 119.0698 108.9698 122.5968 128.4328 122.0991 121.3189 116.5772 116.4945 117.4025 126.1028 122.2586 118.7316 119.0097 120.1324 119.7716 120.0959 117.2827 119.6283 123.0888 118.3759 119.14 122.4816 118.1565 119.7292 122.1118 118.6829 119.4189 121.8963 109.9884 109.8154 111.2099 107.0039 109.428 109.2983 121.007 119.4944 119.4983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 178.4136 44.5853 -50.8803 175.2915 63.6327 -70.1956 -25.4799 158.7122 -157.9708 26.2213 87.5527 -88.2552 0.0502 -179.7 -0.1302 -179.8882 179.6385 -0.1195 179.946 -0.1739 0.2206 -179.8992 -93.6989 87.1273 38.2438 -140.93 -175.8669 0.0487 175.6874 -0.1253 0.1428 179.8826 -0.0887 -179.7965 0.1836 -179.678 0.8141 -179.0153 -179.9751 0.1955 0.3017 179.7172 -178.9157 0.4998 -0.1259 179.8363 -179.9942 -0.032 -0.0783 179.9597 179.783 -0.1791 -122.9386 119.556 -1.5513 57.1952 -60.3102 178.5825 179.4289 -0.008 -0.7456 179.8176 178.8042 -0.7035 -0.607 179.8853 0.6275 -179.5495 -179.9499 -0.1269 0.0223 -179.8006 179.5172 -0.3057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00240 0.00526 0.00725 0.01233 0.01522 0.01617 0.01693 0.01742 0.01748 0.01766 0.02128 0.02169 0.02176 0.02351 0.02514 0.02622 0.02683 0.02897 0.03070 0.03303 0.03525 0.04512 0.04979 0.05317 0.05548 0.10049 0.10384 0.10823 0.10890 0.11115 0.11699 0.11867 0.12001 0.12290 0.14013 0.14161 0.15110 0.15975 0.16746 0.17212 0.17797 0.18359 0.18548 0.19005 0.19446 0.19574 0.20093 0.20758 0.21022 0.21575 0.22849 0.23284 0.25131 0.25515 0.27318 0.28351 0.31477 0.31670 0.33248 0.33716 0.34689 0.34784 0.35047 0.35525 0.35634 0.36274 0.36395 0.36586 0.36777 0.36990 0.38652 0.40817 0.41166 0.43714 0.43724 0.43907 0.44958 0.46953 0.47287 0.47543 0.50545 0.52054 0.52093 0.56675 0.57580 0.58700 Angle between quadratic step and forces= 80.81 degrees. 1 2 3 0.00675216 0.00007390 0.00000001 0.00007177 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75997 2.75663 3.18590 3.39224 2.56035 2.55193 2.55654 2.61681 2.57662 2.68957 1.92690 2.49996 2.52711 2.52723 2.52965 2.50783 2.63896 2.63655 2.57108 2.04246 2.69911 2.82400 2.04292 2.60991 2.61462 2.63513 2.04504 2.63371 2.04516 2.06758 2.06825 2.05792 2.04608 2.11614 1.84502 1.88931 1.87311 1.87404 1.85021 1.92833 2.23288 2.12197 2.06706 1.91832 1.99368 1.74702 1.76938 2.04094 2.08021 2.12254 2.07816 1.90188 2.13972 2.24158 2.13103 2.11741 2.03466 2.03321 2.04906 2.20091 2.13382 2.07226 2.07711 2.09671 2.09041 2.09607 2.04697 2.08791 2.14831 2.06605 2.07938 2.13771 2.06222 2.08967 2.13125 2.07141 2.08425 2.12749 1.91966 1.91664 1.94098 1.86757 1.90988 1.90761 2.11197 2.08557 2.08564 3.11390 0.77816 -0.88803 3.05941 1.11060 -1.22514 -0.44471 2.77005 -2.75711 0.45765 1.52808 -1.54034 0.00088 -3.13636 -0.00227 -3.13964 3.13528 -0.00209 3.14065 -0.00303 0.00385 -3.13983 -1.63535 1.52066 0.66748 -2.45969 -3.06946 0.00085 3.06632 -0.00219 0.00249 3.13954 -0.00155 -3.13804 0.00320 -3.13597 0.01421 -3.12441 -3.14116 0.00341 0.00527 3.13666 -3.12267 0.00872 -0.00220 3.13874 -3.14149 -0.00056 -0.00137 3.14089 3.13780 -0.00313 -2.14568 2.08665 -0.02708 0.99824 -1.05261 3.11685 3.13162 -0.00014 -0.01301 3.13841 3.12072 -0.01228 -0.01059 3.13959 0.01095 -3.13373 -3.14072 -0.00221 0.00039 -3.13811 3.13317 -0.00534 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00018 -0.00007 0.00007 0.00008 -0.00000 -0.00001 0.00010 -0.00003 0.00002 0.00001 0.00013 0.00000 0.00005 -0.00007 -0.00005 -0.00003 -0.00010 -0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00000 0.00029 -0.00030 -0.00002 -0.00001 0.00005 0.00006 -0.00010 -0.00002 0.00014 -0.00017 0.00001 -0.00005 0.00005 -0.00029 -0.00010 -0.00013 0.00005 0.00001 -0.00005 -0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00007 -0.00003 -0.00005 -0.00007 -0.00010 0.00016 0.00006 0.00011 -0.00016 0.00003 0.00011 -0.00013 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00120 0.00113 0.00003 -0.00007 -0.00091 0.00102 -0.00001 0.00002 -0.00001 0.00201 0.00261 0.00210 0.00270 0.00217 0.00277 -0.00157 -0.00139 -0.00166 -0.00148 -0.00162 -0.00144 0.00005 -0.00029 -0.00007 -0.00018 0.00024 0.00012 0.00032 0.00017 -0.00004 -0.00019 0.00006 0.00008 -0.00057 -0.00055 0.00016 -0.00001 -0.00021 -0.00003 0.00006 0.00018 -0.00003 -0.00016 -0.00014 -0.00198 0.00007 0.00005 0.00005 0.00003 0.00004 -0.00003 0.00006 -0.00001 -0.00012 -0.00017 0.00004 -0.00000 0.00023 0.00027 0.00207 0.00211 0.02568 0.02580 0.02374 0.02390 0.02402 0.02197 -0.00004 -0.00001 -0.00002 0.00001 -0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00006 0.00018 -0.00007 0.00007 0.00008 -0.00000 -0.00001 0.00010 -0.00003 0.00002 0.00001 0.00013 0.00000 0.00005 -0.00007 -0.00005 -0.00003 -0.00010 -0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00000 0.00029 -0.00030 -0.00002 -0.00001 0.00005 0.00006 -0.00010 -0.00002 0.00014 -0.00017 0.00001 -0.00005 0.00005 -0.00029 -0.00010 -0.00013 0.00005 0.00001 -0.00005 -0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00007 -0.00003 -0.00005 -0.00007 -0.00010 0.00016 0.00006 0.00011 -0.00017 0.00003 0.00011 -0.00013 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00120 0.00113 0.00003 -0.00007 -0.00091 0.00102 -0.00001 0.00002 -0.00001 0.00201 0.00261 0.00210 0.00270 0.00217 0.00277 -0.00157 -0.00139 -0.00166 -0.00148 -0.00162 -0.00144 0.00005 -0.00029 -0.00007 -0.00018 0.00024 0.00012 0.00032 0.00017 -0.00004 -0.00019 0.00006 0.00008 -0.00057 -0.00055 0.00016 -0.00001 -0.00021 -0.00003 0.00006 0.00018 -0.00003 -0.00016 -0.00014 -0.00198 0.00007 0.00005 0.00005 0.00003 0.00004 -0.00003 0.00006 -0.00001 -0.00012 -0.00017 0.00004 -0.00000 0.00023 0.00027 0.00207 0.00211 0.02568 0.02580 0.02374 0.02390 0.02402 0.02197 -0.00004 -0.00001 -0.00002 0.00001 -0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 2.76003 2.75669 3.18608 3.39217 2.56042 2.55201 2.55654 2.61681 2.57672 2.68954 1.92692 2.49997 2.52724 2.52724 2.52970 2.50776 2.63891 2.63651 2.57097 2.04246 2.69916 2.82401 2.04292 2.60989 2.61459 2.63511 2.04503 2.63370 2.04516 2.06787 2.06795 2.05790 2.04608 2.11620 1.84508 1.88921 1.87309 1.87417 1.85004 1.92834 2.23283 2.12201 2.06677 1.91822 1.99355 1.74707 1.76939 2.04089 2.08021 2.12260 2.07809 1.90189 2.13971 2.24158 2.13110 2.11739 2.03461 2.03314 2.04897 2.20107 2.13388 2.07236 2.07695 2.09673 2.09052 2.09594 2.04695 2.08789 2.14834 2.06603 2.07936 2.13775 2.06221 2.08964 2.13129 2.07139 2.08425 2.12752 1.91846 1.91777 1.94101 1.86751 1.90897 1.90863 2.11196 2.08559 2.08563 3.11591 0.78077 -0.88593 3.06212 1.11277 -1.22237 -0.44628 2.76866 -2.75877 0.45617 1.52646 -1.54179 0.00092 -3.13664 -0.00234 -3.13982 3.13552 -0.00196 3.14097 -0.00286 0.00381 -3.14002 -1.63530 1.52074 0.66691 -2.46024 -3.06929 0.00084 3.06611 -0.00222 0.00255 3.13972 -0.00157 -3.13820 0.00306 -3.13795 0.01427 -3.12436 -3.14111 0.00344 0.00530 3.13662 -3.12261 0.00871 -0.00232 3.13857 -3.14145 -0.00056 -0.00114 3.14116 3.13987 -0.00101 -2.12001 2.11245 -0.00333 1.02214 -1.02859 3.13882 3.13158 -0.00015 -0.01304 3.13842 3.12065 -0.01234 -0.01059 3.13960 0.01096 -3.13373 -3.14074 -0.00225 0.00039 -3.13810 3.13316 -0.00533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.046243 0.006752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.582314e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 2028.6677038999 31 31 31 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=131 Grimme-D3 -0.0324475179 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.647470 0.000000 3.546439 4.706717 0.000000 1.460514 4.550178 4.525255 0.000000 1.458746 4.528721 3.039919 2.543876 0.000000 3.784912 3.625130 6.718700 4.264220 4.651262 0.000000 1.685907 2.773879 2.776950 2.511765 2.536657 4.495931 0.000000 2.699758 3.372962 5.921064 2.960006 3.810988 1.352865 3.498618 0.000000 2.743598 3.348003 5.026874 3.858420 2.997528 2.215868 3.546595 2.292950 0.000000 5.081483 4.433462 7.209141 6.010429 5.380468 2.388877 5.710895 3.519881 2.409572 0.000000 1.795098 3.141178 4.825565 2.645282 2.629489 2.051319 2.780995 1.322924 1.337289 3.389469 0.000000 3.809878 3.616862 6.265885 4.682832 4.281969 1.384758 4.522850 2.249231 1.337353 1.338631 2.069418 0.000000 2.674499 2.349556 2.358195 3.830611 3.022344 4.830118 1.423257 4.167016 3.542033 5.491668 3.285935 4.522986 0.000000 5.073989 4.468140 8.025036 5.369991 6.000723 1.363487 5.697600 2.440766 3.507935 2.820152 3.394857 2.398789 6.027424 0.000000 6.058458 5.097165 8.392089 6.807054 6.532283 2.685877 6.655964 4.019811 3.557398 1.327084 4.281384 2.272143 6.519989 2.417071 0.000000 6.080437 5.131728 8.782906 6.555618 6.824698 2.316327 6.674804 3.615490 4.014296 2.413422 4.307563 2.695894 6.778145 1.360555 1.428307 0.000000 3.554302 1.354878 3.608868 4.703874 4.055608 4.472800 2.467411 4.141532 3.478427 4.888444 3.478389 4.122241 1.396479 5.502367 5.792382 6.084758 0.000000 3.485844 3.604272 1.350421 4.676379 3.262531 6.001088 2.456951 5.381685 4.367856 6.330971 4.329557 5.484312 1.395200 7.248939 7.472975 7.906425 2.374900 0.000000 4.780891 2.365017 4.126451 6.022265 5.019192 5.381886 3.745903 5.298106 4.254699 5.244360 4.591011 4.793956 2.442026 6.317326 6.144106 6.652376 1.381105 2.776179 0.000000 4.723361 4.118985 2.357465 5.997259 4.379881 6.724839 3.736562 6.329727 5.012328 6.625189 5.271285 6.019307 2.436039 7.909716 7.770314 8.376624 2.764251 1.383599 2.426766 0.000000 7.455626 6.280241 9.545761 8.268731 7.804640 4.179957 8.007887 5.513167 4.834796 2.429203 5.705366 3.647106 7.723423 3.769787 1.494394 2.518633 6.892352 8.570391 7.007022 8.684995 0.000000 5.248950 3.623892 3.621395 6.560400 5.135531 6.444130 4.225397 6.281368 4.950885 6.119857 5.368202 5.703988 2.802185 7.486257 7.152041 7.799719 2.381074 2.389098 1.394449 1.393701 7.941660 0.000000 2.247877 2.560830 3.657307 2.621903 3.407070 4.407796 1.019670 3.357260 3.966440 5.918125 3.027787 4.707558 2.063143 5.457726 6.700781 6.524038 2.685558 3.255052 4.031578 4.439840 8.088346 4.734685 0.000000 5.387750 4.875601 8.490900 5.410850 6.475080 2.093746 5.970866 2.694760 4.307408 3.898160 3.896001 3.356228 6.481069 1.080823 3.437168 2.179966 6.020969 7.776479 6.946731 8.539543 4.694157 8.160748 5.574929 0.000000 7.091370 5.987715 9.826031 7.473492 7.882503 3.307258 7.651253 4.535584 5.095093 3.377745 5.338884 3.776242 7.770402 2.116717 2.181130 1.081065 7.015122 8.926498 7.538816 9.372012 2.720620 8.728416 7.424966 2.535048 0.000000 5.570570 2.598496 5.208318 6.768292 5.909709 5.490497 4.602570 5.624833 4.664539 5.160091 5.096011 4.921015 3.410906 6.233884 5.888622 6.406407 2.135636 3.858102 1.082186 3.417688 6.603900 2.172546 4.738441 6.878884 7.196918 0.000000 5.486436 5.200864 2.583680 6.732279 4.925175 7.694883 4.591105 7.286536 5.860077 7.478787 6.163751 6.922127 3.404730 8.907385 8.666809 9.345629 3.846280 2.134629 3.416472 1.082253 9.521600 2.169709 5.351286 9.559645 10.352432 4.328910 0.000000 8.059017 7.181225 10.368819 8.755679 8.406557 4.662592 8.761235 5.994659 5.497085 3.161377 6.289723 4.284878 8.592759 4.080214 2.132632 2.790138 7.838884 9.461098 8.034861 9.645352 1.094116 8.964357 8.826994 4.893843 2.718333 7.668157 10.473205 0.000000 8.013462 6.351860 9.986623 8.821987 8.468428 4.656356 8.379395 5.985938 5.473368 3.140580 6.271753 4.266360 8.028591 4.090493 2.130719 2.808941 7.049272 8.919218 7.069760 8.962378 1.094470 8.083625 8.368702 4.910349 2.755999 6.516054 9.831285 1.759354 0.000000 7.583969 6.485744 9.365178 8.536187 7.741512 4.699906 8.126833 5.963997 4.860774 2.530849 5.919128 3.865908 7.702450 4.558759 2.143988 3.433408 6.895202 8.393743 6.856249 8.379808 1.089004 7.637803 8.329787 5.558054 3.780484 6.475476 9.133447 1.782038 1.780897 0.000000 6.295606 4.504544 4.497638 7.628995 6.101530 7.264333 5.308131 7.225133 5.773893 6.669301 6.323440 6.435089 3.884922 8.238898 7.661877 8.414776 3.364282 3.370760 2.145578 2.144947 8.282836 1.082740 5.800502 8.962251 9.301361 2.502918 2.498801 9.332443 8.361074 7.884362 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.208,-1.9156,-.2501;-.4016,.9759,1.8219;-4.1863,-.0634,-.7761;-1.1751,-3.2539,.3338;-1.7466,-1.6859,-1.5862;2.373,-.8902,.4215;-2.1044,-.9719,.8214;1.3161,-1.6936,.6818;.8301,-.2561,-1.0372;2.9547,.8802,-1.0733;.4585,-1.2489,-.222;2.0774,-.0215,-.6156;-2.2778,.4095,.526;3.5882,-.8771,1.0395;4.1435,.9149,-.4845;4.4897,.0358,.5866;-1.4252,1.3904,1.0369;-3.3264,.8525,-.2807;-1.5861,2.7378,.7797;-3.521,2.1896,-.5787;5.1512,1.9112,-.9589;-2.6427,3.1292,-.0419;-1.8116,-1.1613,1.7796;3.7468,-1.5857,1.8401;5.4691,.094,1.0407;-.8942,3.452,1.2066;-4.3501,2.478,-1.2116;6.0672,1.3986,-1.2679;5.4219,2.5841,-.1393;4.7648,2.4962,-1.7922;-2.7846,4.1794,-.2638; 0.4553778 0.1929183 0.1563021 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= 546 RedAO= T EigKep= 1.23D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 562 562 562 562 562 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06464614120 -1485.06464614 1 1.480544204639e+03 -7.548654682091e+03 2.554407005324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11242075778. 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= 149331 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.00D-14 1.04D-09 XBig12= 2.64D+02 7.14D+00. AX will form 93 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 1 Test12= 4.00D-14 1.04D-09 XBig12= 5.20D+01 1.10D+00. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 2 Test12= 4.00D-14 1.04D-09 XBig12= 4.04D-01 5.27D-02. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 3 Test12= 4.00D-14 1.04D-09 XBig12= 2.54D-03 4.22D-03. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 4 Test12= 4.00D-14 1.04D-09 XBig12= 1.58D-05 4.27D-04. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 92 vectors produced by pass 5 Test12= 4.00D-14 1.04D-09 XBig12= 6.24D-08 1.67D-05. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 58 vectors produced by pass 6 Test12= 4.00D-14 1.04D-09 XBig12= 1.12D-10 6.96D-07. 5 vectors produced by pass 7 Test12= 4.00D-14 1.04D-09 XBig12= 1.60D-13 2.58D-08. 1 vectors produced by pass 8 Test12= 4.00D-14 1.04D-09 XBig12= 2.42D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 621 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.280 34.799 299.210 40.546 -31.837 223.943 354.133 38.235 330.060 53.083 -44.873 261.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20932.900S 2022-06-14T19:03:15.000 -89.10184 -24.71373 -24.70974 -19.15365 -19.15321 -14.44941 -14.38037 -14.37871 -14.34276 -14.34134 -10.29969 -10.28454 -10.28406 -10.28246 -10.25738 -10.25594 -10.24724 -10.20461 -10.20034 -10.19383 -10.19312 -10.17051 -8.16315 -6.12575 -6.12563 -6.12440 -1.25269 -1.24958 -1.15977 -1.13253 -1.04864 -0.98682 -0.97178 -0.96365 -0.88353 -0.87790 -0.82202 -0.78054 -0.77472 -0.75557 -0.71943 -0.69095 -0.66149 -0.65390 -0.65138 -0.62790 -0.58907 -0.58324 -0.56237 -0.55966 -0.54849 -0.54110 -0.52684 -0.52005 -0.51061 -0.49603 -0.49133 -0.49087 -0.48536 -0.47675 -0.45883 -0.45815 -0.43955 -0.41398 -0.41096 -0.40748 -0.39580 -0.39337 -0.39047 -0.38902 -0.38407 -0.38064 -0.37830 -0.36378 -0.35171 -0.34966 -0.33625 -0.32756 -0.30274 -0.29012 -0.28109 -0.26986 -0.26830 -0.07745 -0.05439 -0.04238 -0.02449 -0.01326 -0.00505 0.00890 0.01632 0.02528 0.02729 0.02826 0.03380 0.03982 0.04384 0.04997 0.05173 0.05687 0.05768 0.06008 0.06169 0.06797 0.07172 0.07616 0.07885 0.08358 0.08515 0.08809 0.09035 0.09350 0.09659 0.10282 0.10372 0.11015 0.11313 0.11924 0.12555 0.12871 0.12954 0.13553 0.13968 0.14104 0.14434 0.14655 0.14858 0.15062 0.15560 0.16026 0.16659 0.17055 0.17298 0.17755 0.17831 0.18194 0.18517 0.19479 0.19578 0.19910 0.20006 0.20312 0.20338 0.20770 0.20865 0.21297 0.21317 0.21646 0.22228 0.22443 0.22504 0.23100 0.23202 0.23614 0.23775 0.24146 0.24734 0.24843 0.25114 0.25480 0.25776 0.25940 0.26318 0.26602 0.26953 0.27402 0.27465 0.27748 0.28241 0.28478 0.28960 0.29487 0.29896 0.30546 0.30851 0.31070 0.31743 0.32532 0.32753 0.33049 0.33787 0.33995 0.34493 0.34621 0.35062 0.36044 0.36320 0.36541 0.36806 0.37928 0.38308 0.38664 0.38832 0.39038 0.39348 0.40274 0.40872 0.41620 0.42225 0.42781 0.43596 0.44402 0.45189 0.45687 0.46446 0.46713 0.47114 0.48293 0.48957 0.49193 0.49990 0.51087 0.51489 0.52115 0.53129 0.54077 0.54762 0.55131 0.56390 0.57363 0.57634 0.58235 0.58414 0.59170 0.60363 0.60618 0.61743 0.62301 0.63151 0.63653 0.65035 0.66407 0.67046 0.67344 0.67864 0.68226 0.69016 0.69554 0.70537 0.71032 0.71871 0.72217 0.72971 0.74783 0.75233 0.76939 0.77353 0.77927 0.78581 0.79084 0.80268 0.81114 0.82191 0.82630 0.83248 0.83566 0.84402 0.84640 0.84783 0.86485 0.87013 0.88440 0.88690 0.90149 0.90395 0.91495 0.92146 0.93185 0.93560 0.93980 0.94899 0.95479 0.96019 0.96882 0.97920 0.99099 0.99384 0.99907 1.00388 1.01056 1.01404 1.02288 1.02603 1.03344 1.04010 1.05064 1.05851 1.06001 1.07082 1.07841 1.09757 1.09851 1.10643 1.14416 1.14624 1.15512 1.16175 1.17578 1.18314 1.19583 1.20349 1.21592 1.21737 1.22304 1.24255 1.25042 1.25486 1.28750 1.30305 1.31314 1.34009 1.35497 1.36365 1.36923 1.38386 1.41903 1.42845 1.43791 1.44707 1.45549 1.46075 1.46853 1.47471 1.47789 1.49842 1.51612 1.53053 1.53437 1.53869 1.54357 1.54828 1.55673 1.55969 1.57242 1.58594 1.59876 1.60445 1.61069 1.62006 1.62852 1.64695 1.66275 1.67970 1.68744 1.69320 1.69997 1.70994 1.72598 1.73956 1.74490 1.76143 1.77956 1.78461 1.79085 1.80750 1.81505 1.83266 1.84421 1.85486 1.87893 1.88392 1.88942 1.89686 1.90113 1.91259 1.92307 1.94743 1.96692 1.97155 1.98607 1.98759 1.99241 2.00260 2.00994 2.01199 2.03771 2.04421 2.09705 2.10367 2.10459 2.12676 2.13238 2.14233 2.16953 2.18059 2.19206 2.20135 2.20753 2.26983 2.27850 2.28415 2.29986 2.32309 2.32566 2.34454 2.37074 2.38649 2.43679 2.44813 2.46734 2.47269 2.48190 2.50138 2.51524 2.51717 2.54920 2.55805 2.56960 2.60805 2.63522 2.64414 2.65131 2.66270 2.67611 2.67917 2.68698 2.68814 2.70312 2.70999 2.72646 2.73777 2.73982 2.74718 2.75859 2.77182 2.77834 2.78682 2.78928 2.79306 2.80632 2.81458 2.82428 2.83860 2.85316 2.86394 2.87045 2.88204 2.88370 2.88764 2.91631 2.92204 2.93164 2.94396 2.96594 2.97786 2.98119 2.98717 3.00807 3.03521 3.08044 3.09543 3.10315 3.11759 3.11986 3.14402 3.14973 3.19711 3.21279 3.30319 3.32872 3.33817 3.35301 3.43411 3.48727 3.49777 3.52879 3.54215 3.55456 3.58730 3.61843 3.62566 3.65332 3.73869 3.77443 3.77902 3.78389 3.78773 3.79835 3.81151 3.86968 3.87914 3.90929 3.93536 3.95466 3.96408 3.96978 3.98586 3.99334 4.00140 4.05297 4.08080 4.10304 4.11648 4.12813 4.17256 4.30932 4.31272 4.42657 4.43766 4.67023 4.68417 4.78050 4.82188 4.87160 4.92289 5.03343 5.05968 5.07456 5.08187 5.12509 5.20217 5.29104 5.31865 5.40549 6.33499 6.39204 6.46131 6.48655 6.72139 6.79848 8.20267 17.35826 17.42693 17.55232 23.51385 23.74311 23.84035 23.87279 23.88606 23.89220 23.94621 23.98058 24.02627 24.07349 24.14002 24.17223 35.45958 35.53104 35.55671 35.66418 35.71265 49.86097 49.90791 66.79920 66.80990 189.31803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.097555 -0.093826 -0.166183 -0.208716 -0.273989 0.151803 -0.594391 0.081181 -0.035072 -0.148886 -0.921765 -0.330104 0.993848 0.079872 0.253901 -0.181229 -0.441692 -0.635488 0.026509 0.147216 -0.444949 -0.285462 0.389537 0.212012 0.200013 0.182571 0.182242 0.198387 0.200769 0.174038 0.190299 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S F F O O N N N N N C C C C C C C C C C C C 1.097555 -0.093826 -0.166183 -0.208716 -0.273989 0.151803 -0.204854 0.081181 -0.035072 -0.148886 -0.921765 -0.330104 0.993848 0.291884 0.253901 0.018784 -0.441692 -0.635488 0.209080 0.329458 0.128246 -0.095164 -0.00000 4.10111346e+00 3.40472864e+00 2.58041540e+00 3.41279881e+02 3.47986705e+01 2.99209554e+02 4.05460212e+01 -3.18374452e+01 2.23943056e+02 -11.4533 -4.5851 0.0003 0.0017 0.0018 11.7818 18.0489 28.4228 39.1159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5945 28.2616 39.0625 58.5468 75.2576 77.3964 121.1762 126.9316 160.2509 184.1310 243.9113 247.5944 248.4369 276.7866 295.4277 301.9205 347.3643 363.5753 381.0987 396.8529 440.0814 486.2752 492.4780 505.1266 512.5365 541.5280 555.8377 572.0436 581.0038 595.3753 617.6562 639.0398 640.4766 709.3412 718.5731 738.0196 785.5652 793.1237 794.2846 820.7274 823.8902 853.1708 878.2564 901.2369 961.2695 974.5476 982.0327 993.5360 998.0786 1040.4334 1050.8589 1077.8509 1099.3813 1150.4995 1171.1661 1223.5360 1227.8976 1246.5438 1250.0885 1262.9692 1271.3458 1284.1604 1304.4213 1324.8009 1325.7858 1399.4463 1420.1413 1431.7368 1441.2516 1454.0875 1469.0966 1497.4898 1508.4798 1515.1405 1548.8508 1625.6307 1652.9919 1655.5806 3035.4127 3088.6756 3141.4074 3197.8923 3211.6421 3217.0594 3222.0395 3246.6347 3499.8873 7.5999 6.4931 5.1612 1.1500 5.5673 8.1736 6.6467 7.6293 8.0651 6.9789 7.8476 10.0054 5.2785 9.8587 6.3030 6.5169 4.8854 6.6373 4.4915 5.9215 4.8698 6.0767 6.7714 6.0153 7.0528 3.7659 4.0741 5.7221 7.5924 4.7506 6.4721 3.4734 7.7207 3.4186 9.6643 4.2028 6.2651 1.8286 7.6824 1.3371 7.3091 3.6888 4.5488 1.4210 3.2335 4.8376 1.3133 1.3190 6.0062 2.2551 1.6335 1.7613 15.0205 1.4624 1.1250 5.4671 2.9993 4.3287 1.8988 11.3503 11.7723 3.9686 4.6124 6.4821 4.3675 1.3002 1.3983 3.0915 1.3661 1.0441 4.3420 2.9197 3.4534 4.6955 5.9993 6.5857 6.3308 8.7961 1.0383 1.0996 1.1024 1.0893 1.0933 1.0977 1.0924 1.0997 1.0758 0.0014 0.0031 0.0046 0.0023 0.0186 0.0288 0.0575 0.0724 0.1220 0.1394 0.2751 0.3614 0.1920 0.4450 0.3241 0.3500 0.3473 0.5169 0.3843 0.5495 0.5557 0.8466 0.9676 0.9043 1.0916 0.6507 0.7416 1.1032 1.5100 0.9921 1.4548 0.8357 1.8660 1.0135 2.9401 1.3487 2.2780 0.6777 2.8556 0.5306 2.9232 1.5820 2.0672 0.6800 1.7604 2.7070 0.7462 0.7671 3.5252 1.4383 1.0628 1.2056 10.6962 1.1405 0.9091 4.8222 2.6643 3.9630 1.7482 10.6670 11.2108 3.8559 4.6240 6.7030 4.5230 1.5003 1.6616 3.7338 1.6719 1.3007 5.5213 3.8576 4.6300 6.3509 8.4795 10.2541 10.1917 14.2051 5.6366 6.1809 6.4096 6.5631 6.6441 6.6937 6.6818 6.8296 7.7643 1.7606 1.1607 8.8772 0.6880 3.4186 3.3027 2.0707 0.4954 2.1633 1.1730 10.7237 1.4821 2.0152 2.7294 9.2988 3.1449 10.5377 9.9228 10.8536 25.5031 4.7863 40.4375 56.6986 14.2213 60.6495 23.9287 54.3009 36.3281 8.5302 2.6570 290.5555 10.8616 154.9443 42.9584 3.0145 26.7503 11.7397 142.0239 5.9690 49.9513 53.5501 8.8333 59.7346 0.0206 10.0634 17.4275 0.3323 5.0957 305.3694 22.8981 15.0521 28.4093 550.4800 6.5473 0.3177 44.2144 28.2899 48.9789 83.3636 30.3350 497.3569 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1485.0646461 4.525E-9 1.672E-5 0.2111611 0.229637 -1484.8350091 -1484.8340649 -1484.9024868 27.2016442,-14.6832885,-12.5183556,-7.7215336,4.4094223,-2.4180516 C01 [X(C12H9F2N5O2S1)] 3.5803167 4.0653704 2.3924775 3.3471938 0.2091612 0.2378792 0.08521 3.5025106 -0.1294718 -0.1167667 0.2761087 2.8204303 -1.0641679 0.1435387 -0.7358262 0.2083749 -0.3485329 0.1412828 -0.6902674 0.1170144 -0.7904045 -0.747389 -0.5990393 -0.3142155 -0.6427338 -1.1119812 -0.3398799 -0.3380992 -0.345768 -0.3531153 -0.9788691 0.0479416 -0.0562647 -0.0862667 -1.9102849 0.3358566 0.0699513 0.5152765 -0.9289017 -1.1349857 -0.1588194 -0.3275746 -0.0527712 -0.8767498 0.0378502 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9115,-2.0678,-.0528;-.5231,1.0557,1.7903;-4.0651,-.6325,-.8092;-.7434,-3.3416,.6417;-1.4251,-2.0117,-1.417;2.4988,-.5718,.6237;-1.9498,-1.1552,.9123;1.5344,-1.4723,.9227;.9456,-.2452,-.9226;2.9227,1.13,-.9983;.6636,-1.2068,-.0372;2.141,.1696,-.4898;-2.2728,.1675,.498;3.6813,-.3643,1.2699;4.0776,1.3534,-.3837;4.4856,.6104,.7659;-1.5594,1.2809,.9471;-3.3364,.4162,-.37;-1.8673,2.5745,.5739;-3.675,1.6924,-.7838;4.9783,2.4217,-.9134;-2.9323,2.77,-.3047;-1.6713,-1.2311,1.8903;3.8929,-.9826,2.1308;5.4346,.8212,1.2388;-1.2793,3.3981,.9575;-4.509,1.8282,-1.46;5.9583,1.9991,-1.1544;5.139,3.1855,-.1462;4.5562,2.8879,-1.8025;-3.1879,3.7746,-.6174; Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9115,-2.0678,-.0528;-.5231,1.0557,1.7903;-4.0651,-.6325,-.8092;-.7434,-3.3416,.6417;-1.4251,-2.0117,-1.417;2.4988,-.5718,.6237;-1.9498,-1.1552,.9123;1.5344,-1.4723,.9227;.9456,-.2452,-.9226;2.9227,1.13,-.9983;.6636,-1.2068,-.0372;2.141,.1696,-.4898;-2.2728,.1675,.498;3.6813,-.3643,1.2699;4.0776,1.3534,-.3837;4.4856,.6104,.7659;-1.5594,1.2809,.9471;-3.3364,.4162,-.37;-1.8673,2.5745,.5739;-3.675,1.6924,-.7838;4.9783,2.4217,-.9134;-2.9323,2.77,-.3047;-1.6713,-1.2311,1.8903;3.8929,-.9826,2.1308;5.4346,.8212,1.2388;-1.2793,3.3981,.9575;-4.509,1.8282,-1.46;5.9583,1.9991,-1.1544;5.139,3.1855,-.1462;4.5562,2.8879,-1.8025;-3.1879,3.7746,-.6174; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumetsulam CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 568 A 546 A 546 878 568 83 83 2028.6677038999 31 31 31 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=131 Grimme-D3 -0.0324475179 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.647470 0.000000 3.546439 4.706717 0.000000 1.460514 4.550178 4.525255 0.000000 1.458746 4.528721 3.039919 2.543876 0.000000 3.784912 3.625130 6.718700 4.264220 4.651262 0.000000 1.685907 2.773879 2.776950 2.511765 2.536657 4.495931 0.000000 2.699758 3.372962 5.921064 2.960006 3.810988 1.352865 3.498618 0.000000 2.743598 3.348003 5.026874 3.858420 2.997528 2.215868 3.546595 2.292950 0.000000 5.081483 4.433462 7.209141 6.010429 5.380468 2.388877 5.710895 3.519881 2.409572 0.000000 1.795098 3.141178 4.825565 2.645282 2.629489 2.051319 2.780995 1.322924 1.337289 3.389469 0.000000 3.809878 3.616862 6.265885 4.682832 4.281969 1.384758 4.522850 2.249231 1.337353 1.338631 2.069418 0.000000 2.674499 2.349556 2.358195 3.830611 3.022344 4.830118 1.423257 4.167016 3.542033 5.491668 3.285935 4.522986 0.000000 5.073989 4.468140 8.025036 5.369991 6.000723 1.363487 5.697600 2.440766 3.507935 2.820152 3.394857 2.398789 6.027424 0.000000 6.058458 5.097165 8.392089 6.807054 6.532283 2.685877 6.655964 4.019811 3.557398 1.327084 4.281384 2.272143 6.519989 2.417071 0.000000 6.080437 5.131728 8.782906 6.555618 6.824698 2.316327 6.674804 3.615490 4.014296 2.413422 4.307563 2.695894 6.778145 1.360555 1.428307 0.000000 3.554302 1.354878 3.608868 4.703874 4.055608 4.472800 2.467411 4.141532 3.478427 4.888444 3.478389 4.122241 1.396479 5.502367 5.792382 6.084758 0.000000 3.485844 3.604272 1.350421 4.676379 3.262531 6.001088 2.456951 5.381685 4.367856 6.330971 4.329557 5.484312 1.395200 7.248939 7.472975 7.906425 2.374900 0.000000 4.780891 2.365017 4.126451 6.022265 5.019192 5.381886 3.745903 5.298106 4.254699 5.244360 4.591011 4.793956 2.442026 6.317326 6.144106 6.652376 1.381105 2.776179 0.000000 4.723361 4.118985 2.357465 5.997259 4.379881 6.724839 3.736562 6.329727 5.012328 6.625189 5.271285 6.019307 2.436039 7.909716 7.770314 8.376624 2.764251 1.383599 2.426766 0.000000 7.455626 6.280241 9.545761 8.268731 7.804640 4.179957 8.007887 5.513167 4.834796 2.429203 5.705366 3.647106 7.723423 3.769787 1.494394 2.518633 6.892352 8.570391 7.007022 8.684995 0.000000 5.248950 3.623892 3.621395 6.560400 5.135531 6.444130 4.225397 6.281368 4.950885 6.119857 5.368202 5.703988 2.802185 7.486257 7.152041 7.799719 2.381074 2.389098 1.394449 1.393701 7.941660 0.000000 2.247877 2.560830 3.657307 2.621903 3.407070 4.407796 1.019670 3.357260 3.966440 5.918125 3.027787 4.707558 2.063143 5.457726 6.700781 6.524038 2.685558 3.255052 4.031578 4.439840 8.088346 4.734685 0.000000 5.387750 4.875601 8.490900 5.410850 6.475080 2.093746 5.970866 2.694760 4.307408 3.898160 3.896001 3.356228 6.481069 1.080823 3.437168 2.179966 6.020969 7.776479 6.946731 8.539543 4.694157 8.160748 5.574929 0.000000 7.091370 5.987715 9.826031 7.473492 7.882503 3.307258 7.651253 4.535584 5.095093 3.377745 5.338884 3.776242 7.770402 2.116717 2.181130 1.081065 7.015122 8.926498 7.538816 9.372012 2.720620 8.728416 7.424966 2.535048 0.000000 5.570570 2.598496 5.208318 6.768292 5.909709 5.490497 4.602570 5.624833 4.664539 5.160091 5.096011 4.921015 3.410906 6.233884 5.888622 6.406407 2.135636 3.858102 1.082186 3.417688 6.603900 2.172546 4.738441 6.878884 7.196918 0.000000 5.486436 5.200864 2.583680 6.732279 4.925175 7.694883 4.591105 7.286536 5.860077 7.478787 6.163751 6.922127 3.404730 8.907385 8.666809 9.345629 3.846280 2.134629 3.416472 1.082253 9.521600 2.169709 5.351286 9.559645 10.352432 4.328910 0.000000 8.059017 7.181225 10.368819 8.755679 8.406557 4.662592 8.761235 5.994659 5.497085 3.161377 6.289723 4.284878 8.592759 4.080214 2.132632 2.790138 7.838884 9.461098 8.034861 9.645352 1.094116 8.964357 8.826994 4.893843 2.718333 7.668157 10.473205 0.000000 8.013462 6.351860 9.986623 8.821987 8.468428 4.656356 8.379395 5.985938 5.473368 3.140580 6.271753 4.266360 8.028591 4.090493 2.130719 2.808941 7.049272 8.919218 7.069760 8.962378 1.094470 8.083625 8.368702 4.910349 2.755999 6.516054 9.831285 1.759354 0.000000 7.583969 6.485744 9.365178 8.536187 7.741512 4.699906 8.126833 5.963997 4.860774 2.530849 5.919128 3.865908 7.702450 4.558759 2.143988 3.433408 6.895202 8.393743 6.856249 8.379808 1.089004 7.637803 8.329787 5.558054 3.780484 6.475476 9.133447 1.782038 1.780897 0.000000 6.295606 4.504544 4.497638 7.628995 6.101530 7.264333 5.308131 7.225133 5.773893 6.669301 6.323440 6.435089 3.884922 8.238898 7.661877 8.414776 3.364282 3.370760 2.145578 2.144947 8.282836 1.082740 5.800502 8.962251 9.301361 2.502918 2.498801 9.332443 8.361074 7.884362 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.208,-1.9156,-.2501;-.4016,.9759,1.8219;-4.1863,-.0634,-.7761;-1.1751,-3.2539,.3338;-1.7466,-1.6859,-1.5862;2.373,-.8902,.4215;-2.1044,-.9719,.8214;1.3161,-1.6936,.6818;.8301,-.2561,-1.0372;2.9547,.8802,-1.0733;.4585,-1.2489,-.222;2.0774,-.0215,-.6156;-2.2778,.4095,.526;3.5882,-.8771,1.0395;4.1435,.9149,-.4845;4.4897,.0358,.5866;-1.4252,1.3904,1.0369;-3.3264,.8525,-.2807;-1.5861,2.7378,.7797;-3.521,2.1896,-.5787;5.1512,1.9112,-.9589;-2.6427,3.1292,-.0419;-1.8116,-1.1613,1.7796;3.7468,-1.5857,1.8401;5.4691,.094,1.0407;-.8942,3.452,1.2066;-4.3501,2.478,-1.2116;6.0672,1.3986,-1.2679;5.4219,2.5841,-.1393;4.7648,2.4962,-1.7922;-2.7846,4.1794,-.2638; 0.4553778 0.1929183 0.1563021 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= 546 RedAO= T EigKep= 1.23D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 562 561 562 562 562 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06464614136 -1485.06464614 1 1.480544204243e+03 -7.548654682567e+03 2.554407006196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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. PT221.400S 2022-06-14T19:03:44.000 -89.10184 -24.71373 -24.70974 -19.15365 -19.15321 -14.44941 -14.38037 -14.37871 -14.34276 -14.34134 -10.29969 -10.28454 -10.28406 -10.28246 -10.25738 -10.25594 -10.24724 -10.20461 -10.20034 -10.19383 -10.19312 -10.17051 -8.16315 -6.12575 -6.12563 -6.12440 -1.25269 -1.24958 -1.15977 -1.13253 -1.04864 -0.98682 -0.97178 -0.96365 -0.88353 -0.87790 -0.82202 -0.78054 -0.77472 -0.75557 -0.71943 -0.69095 -0.66149 -0.65390 -0.65138 -0.62790 -0.58907 -0.58324 -0.56237 -0.55966 -0.54849 -0.54110 -0.52684 -0.52005 -0.51061 -0.49603 -0.49133 -0.49087 -0.48536 -0.47675 -0.45883 -0.45815 -0.43955 -0.41398 -0.41096 -0.40748 -0.39580 -0.39337 -0.39047 -0.38902 -0.38407 -0.38064 -0.37830 -0.36378 -0.35171 -0.34966 -0.33625 -0.32756 -0.30274 -0.29012 -0.28109 -0.26986 -0.26830 -0.07745 -0.05439 -0.04238 -0.02449 -0.01326 -0.00505 0.00890 0.01632 0.02528 0.02729 0.02826 0.03380 0.03982 0.04384 0.04997 0.05173 0.05687 0.05768 0.06008 0.06169 0.06797 0.07172 0.07616 0.07885 0.08358 0.08515 0.08809 0.09035 0.09350 0.09659 0.10282 0.10372 0.11015 0.11314 0.11924 0.12555 0.12871 0.12954 0.13553 0.13968 0.14104 0.14434 0.14655 0.14858 0.15062 0.15560 0.16026 0.16659 0.17055 0.17298 0.17755 0.17831 0.18194 0.18517 0.19479 0.19578 0.19910 0.20006 0.20312 0.20338 0.20770 0.20865 0.21297 0.21317 0.21646 0.22228 0.22443 0.22504 0.23100 0.23202 0.23614 0.23775 0.24146 0.24734 0.24843 0.25114 0.25480 0.25776 0.25940 0.26318 0.26602 0.26953 0.27402 0.27465 0.27748 0.28241 0.28478 0.28960 0.29487 0.29896 0.30546 0.30851 0.31070 0.31743 0.32532 0.32753 0.33049 0.33787 0.33995 0.34493 0.34621 0.35062 0.36044 0.36320 0.36541 0.36806 0.37928 0.38308 0.38664 0.38832 0.39038 0.39348 0.40274 0.40872 0.41620 0.42225 0.42781 0.43596 0.44402 0.45189 0.45687 0.46446 0.46713 0.47114 0.48293 0.48957 0.49193 0.49990 0.51087 0.51489 0.52115 0.53129 0.54077 0.54762 0.55131 0.56390 0.57363 0.57634 0.58235 0.58414 0.59170 0.60363 0.60618 0.61743 0.62301 0.63151 0.63653 0.65035 0.66407 0.67046 0.67344 0.67864 0.68226 0.69016 0.69554 0.70537 0.71032 0.71871 0.72217 0.72971 0.74783 0.75233 0.76939 0.77353 0.77927 0.78581 0.79084 0.80268 0.81114 0.82191 0.82630 0.83248 0.83566 0.84402 0.84640 0.84783 0.86485 0.87013 0.88440 0.88690 0.90149 0.90395 0.91495 0.92146 0.93185 0.93560 0.93980 0.94899 0.95479 0.96019 0.96882 0.97920 0.99099 0.99384 0.99907 1.00388 1.01056 1.01404 1.02288 1.02604 1.03344 1.04010 1.05064 1.05851 1.06001 1.07082 1.07841 1.09757 1.09851 1.10643 1.14416 1.14624 1.15512 1.16175 1.17578 1.18314 1.19583 1.20349 1.21592 1.21737 1.22304 1.24255 1.25042 1.25486 1.28750 1.30305 1.31314 1.34009 1.35497 1.36365 1.36923 1.38386 1.41903 1.42845 1.43791 1.44707 1.45549 1.46075 1.46853 1.47471 1.47789 1.49842 1.51612 1.53053 1.53437 1.53869 1.54357 1.54828 1.55673 1.55969 1.57242 1.58594 1.59876 1.60445 1.61069 1.62006 1.62852 1.64695 1.66275 1.67970 1.68744 1.69320 1.69997 1.70994 1.72598 1.73956 1.74490 1.76143 1.77956 1.78461 1.79085 1.80750 1.81505 1.83266 1.84421 1.85486 1.87893 1.88392 1.88942 1.89686 1.90113 1.91259 1.92307 1.94743 1.96692 1.97155 1.98607 1.98759 1.99241 2.00260 2.00994 2.01199 2.03771 2.04421 2.09705 2.10367 2.10459 2.12676 2.13238 2.14233 2.16953 2.18059 2.19206 2.20135 2.20753 2.26983 2.27850 2.28415 2.29986 2.32309 2.32566 2.34454 2.37074 2.38649 2.43679 2.44813 2.46734 2.47269 2.48190 2.50138 2.51524 2.51717 2.54920 2.55805 2.56960 2.60805 2.63522 2.64414 2.65131 2.66270 2.67611 2.67917 2.68698 2.68814 2.70312 2.70999 2.72646 2.73777 2.73982 2.74718 2.75859 2.77182 2.77834 2.78682 2.78928 2.79306 2.80632 2.81458 2.82428 2.83860 2.85316 2.86394 2.87045 2.88204 2.88370 2.88764 2.91631 2.92204 2.93164 2.94396 2.96594 2.97786 2.98119 2.98717 3.00807 3.03521 3.08044 3.09543 3.10315 3.11759 3.11986 3.14402 3.14973 3.19711 3.21279 3.30319 3.32872 3.33817 3.35301 3.43411 3.48727 3.49777 3.52879 3.54215 3.55456 3.58730 3.61843 3.62566 3.65332 3.73869 3.77443 3.77902 3.78389 3.78773 3.79835 3.81151 3.86968 3.87914 3.90929 3.93536 3.95466 3.96408 3.96978 3.98586 3.99334 4.00140 4.05297 4.08080 4.10304 4.11648 4.12813 4.17256 4.30932 4.31272 4.42657 4.43766 4.67023 4.68417 4.78050 4.82188 4.87160 4.92289 5.03343 5.05968 5.07456 5.08187 5.12509 5.20217 5.29104 5.31865 5.40549 6.33499 6.39204 6.46131 6.48655 6.72139 6.79848 8.20267 17.35826 17.42693 17.55232 23.51385 23.74311 23.84035 23.87279 23.88606 23.89220 23.94621 23.98058 24.02627 24.07349 24.14002 24.17223 35.45958 35.53104 35.55671 35.66418 35.71265 49.86097 49.90791 66.79920 66.80990 189.31803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.097555 -0.093826 -0.166183 -0.208715 -0.273989 0.151803 -0.594391 0.081180 -0.035071 -0.148886 -0.921765 -0.330104 0.993848 0.079872 0.253901 -0.181229 -0.441692 -0.635488 0.026510 0.147216 -0.444949 -0.285463 0.389537 0.212012 0.200013 0.182571 0.182241 0.198387 0.200769 0.174038 0.190299 -0.00000 10.4240 8.6540 6.5588 15.0522 -85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3996 33.5734 -15.9041 -17.6694 -17.1570 2.7605 -3.3996 248.9120 116.5028 33.8844 -3.4357 65.1905 37.4153 1.3631 -6.1831 0.1031 11.5994 -4796.0467 -2309.4103 -719.1363 16.8123 148.4700 -146.5197 39.2821 29.4350 -23.1746 -1240.8534 -1073.0866 -505.3248 -112.9050 40.1276 -20.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Wavefunction flumetsulam CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.0646461 RMSD=9.008e-09 Dipole=3.5803167,4.0653713,2.3924757 Quadrupole=27.2016504,-14.6832916,-12.5183588,-7.7215252,4.4094181,-2.4180508 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.9115297556 -2.0677820479 -0.0527718534 0 -0.5230957235 1.0557014586 1.7903254356 0 -4.0650770489 -0.6324605586 -0.8092247951 0 -0.7434131882 -3.3415901506 0.6416702666 0 -1.4251052061 -2.0117003726 -1.4169691862 0 2.4987646084 -0.5718365054 0.6236864288 0 -1.9498036371 -1.1551958415 0.9123485844 0 1.5343988168 -1.4723021449 0.9226915486 0 0.9455727978 -0.2451662304 -0.9225843001 0 2.9227484966 1.1300019976 -0.9982622418 0 0.6635660204 -1.2068490243 -0.0371582372 0 2.1410436463 0.1696239195 -0.4897889246 0 -2.272770873 0.1675400164 0.4979554717 0 3.681300103 -0.3643464197 1.269947997 0 4.077558181 1.35338606 -0.3837170785 0 4.4855822418 0.6104100735 0.7658755481 0 -1.5594073617 1.2808877192 0.9470915678 0 -3.336410804 0.4162481759 -0.3700293073 0 -1.8673462602 2.5744778391 0.5739312397 0 -3.6750430916 1.6923758926 -0.7837593588 0 4.9783032064 2.4217140565 -0.9133847011 0 -2.9323346978 2.7700214438 -0.3047320356 0 -1.6713320233 -1.2310874363 1.8903166202 0 3.8928626784 -0.9826436178 2.1308358091 0 5.4345571067 0.8212396891 1.2388433971 0 -1.2793447039 3.3980552528 0.9574700214 0 -4.5090487515 1.8281947685 -1.459969692 0 5.958302272 1.999103851 -1.1544101165 0 5.1390468684 3.1855380735 -0.1461831598 0 4.5562491938 2.8878697874 -1.8024845777 0 -3.187928164 3.7746414104 -0.6173596109 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9115,-2.0678,-.0528;-.5231,1.0557,1.7903;-4.0651,-.6325,-.8092;-.7434,-3.3416,.6417;-1.4251,-2.0117,-1.417;2.4988,-.5718,.6237;-1.9498,-1.1552,.9123;1.5344,-1.4723,.9227;.9456,-.2452,-.9226;2.9227,1.13,-.9983;.6636,-1.2068,-.0372;2.141,.1696,-.4898;-2.2728,.1675,.498;3.6813,-.3643,1.2699;4.0776,1.3534,-.3837;4.4856,.6104,.7659;-1.5594,1.2809,.9471;-3.3364,.4162,-.37;-1.8673,2.5745,.5739;-3.675,1.6924,-.7838;4.9783,2.4217,-.9134;-2.9323,2.77,-.3047;-1.6713,-1.2311,1.8903;3.8929,-.9826,2.1308;5.4346,.8212,1.2388;-1.2793,3.3981,.9575;-4.509,1.8282,-1.46;5.9583,1.9991,-1.1544;5.139,3.1855,-.1462;4.5562,2.8879,-1.8025;-3.1879,3.7746,-.6174; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flumetsulam CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 568 A 546 A 546 878 568 83 83 2028.6677038999 31 31 31 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=131 Grimme-D3 -0.0324475179 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.647470 0.000000 3.546439 4.706717 0.000000 1.460514 4.550178 4.525255 0.000000 1.458746 4.528721 3.039919 2.543876 0.000000 3.784912 3.625130 6.718700 4.264220 4.651262 0.000000 1.685907 2.773879 2.776950 2.511765 2.536657 4.495931 0.000000 2.699758 3.372962 5.921064 2.960006 3.810988 1.352865 3.498618 0.000000 2.743598 3.348003 5.026874 3.858420 2.997528 2.215868 3.546595 2.292950 0.000000 5.081483 4.433462 7.209141 6.010429 5.380468 2.388877 5.710895 3.519881 2.409572 0.000000 1.795098 3.141178 4.825565 2.645282 2.629489 2.051319 2.780995 1.322924 1.337289 3.389469 0.000000 3.809878 3.616862 6.265885 4.682832 4.281969 1.384758 4.522850 2.249231 1.337353 1.338631 2.069418 0.000000 2.674499 2.349556 2.358195 3.830611 3.022344 4.830118 1.423257 4.167016 3.542033 5.491668 3.285935 4.522986 0.000000 5.073989 4.468140 8.025036 5.369991 6.000723 1.363487 5.697600 2.440766 3.507935 2.820152 3.394857 2.398789 6.027424 0.000000 6.058458 5.097165 8.392089 6.807054 6.532283 2.685877 6.655964 4.019811 3.557398 1.327084 4.281384 2.272143 6.519989 2.417071 0.000000 6.080437 5.131728 8.782906 6.555618 6.824698 2.316327 6.674804 3.615490 4.014296 2.413422 4.307563 2.695894 6.778145 1.360555 1.428307 0.000000 3.554302 1.354878 3.608868 4.703874 4.055608 4.472800 2.467411 4.141532 3.478427 4.888444 3.478389 4.122241 1.396479 5.502367 5.792382 6.084758 0.000000 3.485844 3.604272 1.350421 4.676379 3.262531 6.001088 2.456951 5.381685 4.367856 6.330971 4.329557 5.484312 1.395200 7.248939 7.472975 7.906425 2.374900 0.000000 4.780891 2.365017 4.126451 6.022265 5.019192 5.381886 3.745903 5.298106 4.254699 5.244360 4.591011 4.793956 2.442026 6.317326 6.144106 6.652376 1.381105 2.776179 0.000000 4.723361 4.118985 2.357465 5.997259 4.379881 6.724839 3.736562 6.329727 5.012328 6.625189 5.271285 6.019307 2.436039 7.909716 7.770314 8.376624 2.764251 1.383599 2.426766 0.000000 7.455626 6.280241 9.545761 8.268731 7.804640 4.179957 8.007887 5.513167 4.834796 2.429203 5.705366 3.647106 7.723423 3.769787 1.494394 2.518633 6.892352 8.570391 7.007022 8.684995 0.000000 5.248950 3.623892 3.621395 6.560400 5.135531 6.444130 4.225397 6.281368 4.950885 6.119857 5.368202 5.703988 2.802185 7.486257 7.152041 7.799719 2.381074 2.389098 1.394449 1.393701 7.941660 0.000000 2.247877 2.560830 3.657307 2.621903 3.407070 4.407796 1.019670 3.357260 3.966440 5.918125 3.027787 4.707558 2.063143 5.457726 6.700781 6.524038 2.685558 3.255052 4.031578 4.439840 8.088346 4.734685 0.000000 5.387750 4.875601 8.490900 5.410850 6.475080 2.093746 5.970866 2.694760 4.307408 3.898160 3.896001 3.356228 6.481069 1.080823 3.437168 2.179966 6.020969 7.776479 6.946731 8.539543 4.694157 8.160748 5.574929 0.000000 7.091370 5.987715 9.826031 7.473492 7.882503 3.307258 7.651253 4.535584 5.095093 3.377745 5.338884 3.776242 7.770402 2.116717 2.181130 1.081065 7.015122 8.926498 7.538816 9.372012 2.720620 8.728416 7.424966 2.535048 0.000000 5.570570 2.598496 5.208318 6.768292 5.909709 5.490497 4.602570 5.624833 4.664539 5.160091 5.096011 4.921015 3.410906 6.233884 5.888622 6.406407 2.135636 3.858102 1.082186 3.417688 6.603900 2.172546 4.738441 6.878884 7.196918 0.000000 5.486436 5.200864 2.583680 6.732279 4.925175 7.694883 4.591105 7.286536 5.860077 7.478787 6.163751 6.922127 3.404730 8.907385 8.666809 9.345629 3.846280 2.134629 3.416472 1.082253 9.521600 2.169709 5.351286 9.559645 10.352432 4.328910 0.000000 8.059017 7.181225 10.368819 8.755679 8.406557 4.662592 8.761235 5.994659 5.497085 3.161377 6.289723 4.284878 8.592759 4.080214 2.132632 2.790138 7.838884 9.461098 8.034861 9.645352 1.094116 8.964357 8.826994 4.893843 2.718333 7.668157 10.473205 0.000000 8.013462 6.351860 9.986623 8.821987 8.468428 4.656356 8.379395 5.985938 5.473368 3.140580 6.271753 4.266360 8.028591 4.090493 2.130719 2.808941 7.049272 8.919218 7.069760 8.962378 1.094470 8.083625 8.368702 4.910349 2.755999 6.516054 9.831285 1.759354 0.000000 7.583969 6.485744 9.365178 8.536187 7.741512 4.699906 8.126833 5.963997 4.860774 2.530849 5.919128 3.865908 7.702450 4.558759 2.143988 3.433408 6.895202 8.393743 6.856249 8.379808 1.089004 7.637803 8.329787 5.558054 3.780484 6.475476 9.133447 1.782038 1.780897 0.000000 6.295606 4.504544 4.497638 7.628995 6.101530 7.264333 5.308131 7.225133 5.773893 6.669301 6.323440 6.435089 3.884922 8.238898 7.661877 8.414776 3.364282 3.370760 2.145578 2.144947 8.282836 1.082740 5.800502 8.962251 9.301361 2.502918 2.498801 9.332443 8.361074 7.884362 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.208,-1.9156,-.2501;-.4016,.9759,1.8219;-4.1863,-.0634,-.7761;-1.1751,-3.2539,.3338;-1.7466,-1.6859,-1.5862;2.373,-.8902,.4215;-2.1044,-.9719,.8214;1.3161,-1.6936,.6818;.8301,-.2561,-1.0372;2.9547,.8802,-1.0733;.4585,-1.2489,-.222;2.0774,-.0215,-.6156;-2.2778,.4095,.526;3.5882,-.8771,1.0395;4.1435,.9149,-.4845;4.4897,.0358,.5866;-1.4252,1.3904,1.0369;-3.3264,.8525,-.2807;-1.5861,2.7378,.7797;-3.521,2.1896,-.5787;5.1512,1.9112,-.9589;-2.6427,3.1292,-.0419;-1.8116,-1.1613,1.7796;3.7468,-1.5857,1.8401;5.4691,.094,1.0407;-.8942,3.452,1.2066;-4.3501,2.478,-1.2116;6.0672,1.3986,-1.2679;5.4219,2.5841,-.1393;4.7648,2.4962,-1.7922;-2.7846,4.1794,-.2638; 0.4553778 0.1929183 0.1563021 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= 546 RedAO= T EigKep= 1.23D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 562 561 562 562 562 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06464614137 -1485.06464614126 0.000000000107 -1485.06464614 2 1.480544204292e+03 -7.548654682949e+03 2.554407006529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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 4.6546 266.37 0.0708 0.000 82 84 0.56063 83 84 0.39834 -1484.89359283 2 Singlet-A 4.6887 264.43 0.0420 0.000 82 84 -0.39140 83 84 0.57257 3 Singlet-A 4.8878 253.66 0.0143 0.000 79 84 0.63413 79 85 -0.13535 80 84 0.13031 81 84 -0.22620 4 Singlet-A 4.9381 251.08 0.0228 0.000 79 84 0.22778 80 85 0.12225 81 84 0.62564 82 85 -0.14424 5 Singlet-A 5.0537 245.33 0.0448 0.000 79 84 -0.11146 80 84 0.57100 81 85 -0.28975 81 86 -0.12359 82 84 0.12201 82 85 -0.11202 83 85 -0.12994 6 Singlet-A 5.1468 240.90 0.0237 0.000 82 85 -0.18645 82 87 -0.30586 83 85 0.45534 83 86 -0.36572 7 Singlet-A 5.2994 233.96 0.0676 0.000 81 84 0.12444 81 85 -0.21832 82 85 0.57206 83 85 0.28104 8 Singlet-A 5.3844 230.26 0.0333 0.000 82 85 -0.23419 82 87 0.21206 83 85 0.41865 83 86 0.45657 9 Singlet-A 5.6150 220.81 0.2417 0.000 79 85 0.17896 80 84 0.12993 80 85 0.24110 81 85 0.18007 82 86 0.55865 83 87 -0.11132 10 Singlet-A 5.6527 219.33 0.0334 0.000 79 84 0.13099 79 85 0.60366 79 86 0.21389 79 88 -0.10308 82 86 -0.15495 PT11933.200S 2022-06-14T19:28:38.000 -89.10184 -24.71373 -24.70974 -19.15365 -19.15321 -14.44941 -14.38037 -14.37871 -14.34276 -14.34134 -10.29969 -10.28454 -10.28406 -10.28246 -10.25738 -10.25594 -10.24724 -10.20461 -10.20034 -10.19383 -10.19312 -10.17051 -8.16315 -6.12575 -6.12563 -6.12440 -1.25269 -1.24958 -1.15977 -1.13253 -1.04864 -0.98682 -0.97178 -0.96365 -0.88353 -0.87790 -0.82202 -0.78054 -0.77472 -0.75557 -0.71943 -0.69095 -0.66149 -0.65390 -0.65138 -0.62790 -0.58907 -0.58324 -0.56237 -0.55966 -0.54849 -0.54110 -0.52684 -0.52005 -0.51061 -0.49603 -0.49133 -0.49087 -0.48536 -0.47675 -0.45883 -0.45815 -0.43955 -0.41398 -0.41096 -0.40748 -0.39580 -0.39337 -0.39047 -0.38902 -0.38407 -0.38064 -0.37830 -0.36378 -0.35171 -0.34966 -0.33625 -0.32756 -0.30274 -0.29012 -0.28109 -0.26986 -0.26830 -0.07745 -0.05439 -0.04238 -0.02449 -0.01326 -0.00505 0.00890 0.01632 0.02528 0.02729 0.02826 0.03380 0.03982 0.04384 0.04997 0.05173 0.05687 0.05768 0.06008 0.06169 0.06797 0.07172 0.07616 0.07885 0.08358 0.08515 0.08809 0.09035 0.09350 0.09659 0.10282 0.10372 0.11015 0.11313 0.11924 0.12555 0.12871 0.12954 0.13553 0.13968 0.14104 0.14434 0.14655 0.14858 0.15062 0.15560 0.16026 0.16659 0.17055 0.17298 0.17755 0.17831 0.18194 0.18517 0.19479 0.19578 0.19910 0.20006 0.20312 0.20338 0.20770 0.20865 0.21297 0.21317 0.21646 0.22228 0.22443 0.22504 0.23100 0.23202 0.23614 0.23775 0.24146 0.24734 0.24843 0.25114 0.25480 0.25776 0.25940 0.26318 0.26602 0.26953 0.27402 0.27465 0.27748 0.28241 0.28478 0.28960 0.29487 0.29896 0.30546 0.30851 0.31070 0.31743 0.32532 0.32753 0.33049 0.33787 0.33995 0.34493 0.34621 0.35062 0.36044 0.36320 0.36541 0.36806 0.37928 0.38308 0.38664 0.38832 0.39038 0.39348 0.40274 0.40872 0.41620 0.42225 0.42781 0.43596 0.44402 0.45189 0.45687 0.46446 0.46713 0.47114 0.48293 0.48957 0.49193 0.49990 0.51087 0.51489 0.52115 0.53129 0.54077 0.54762 0.55131 0.56390 0.57363 0.57634 0.58235 0.58414 0.59170 0.60363 0.60618 0.61743 0.62301 0.63151 0.63653 0.65035 0.66407 0.67046 0.67344 0.67864 0.68226 0.69016 0.69554 0.70537 0.71032 0.71871 0.72217 0.72971 0.74783 0.75233 0.76939 0.77353 0.77927 0.78581 0.79084 0.80268 0.81114 0.82191 0.82630 0.83248 0.83566 0.84402 0.84640 0.84783 0.86485 0.87013 0.88440 0.88690 0.90149 0.90395 0.91495 0.92146 0.93185 0.93560 0.93980 0.94899 0.95479 0.96019 0.96882 0.97920 0.99099 0.99384 0.99907 1.00388 1.01056 1.01404 1.02288 1.02604 1.03344 1.04010 1.05064 1.05851 1.06001 1.07082 1.07841 1.09757 1.09851 1.10643 1.14416 1.14624 1.15512 1.16175 1.17578 1.18314 1.19583 1.20349 1.21592 1.21737 1.22304 1.24255 1.25042 1.25486 1.28750 1.30305 1.31314 1.34009 1.35497 1.36365 1.36923 1.38386 1.41903 1.42845 1.43791 1.44707 1.45549 1.46075 1.46853 1.47471 1.47789 1.49842 1.51612 1.53053 1.53437 1.53869 1.54357 1.54828 1.55673 1.55969 1.57242 1.58594 1.59876 1.60445 1.61069 1.62006 1.62852 1.64695 1.66275 1.67970 1.68744 1.69320 1.69997 1.70994 1.72598 1.73956 1.74490 1.76143 1.77956 1.78461 1.79085 1.80750 1.81505 1.83266 1.84421 1.85486 1.87893 1.88392 1.88942 1.89686 1.90113 1.91259 1.92307 1.94743 1.96692 1.97155 1.98607 1.98759 1.99241 2.00260 2.00994 2.01199 2.03771 2.04421 2.09705 2.10367 2.10459 2.12676 2.13238 2.14233 2.16953 2.18059 2.19206 2.20135 2.20753 2.26983 2.27850 2.28415 2.29986 2.32309 2.32566 2.34454 2.37074 2.38649 2.43679 2.44813 2.46734 2.47269 2.48190 2.50138 2.51524 2.51717 2.54920 2.55805 2.56960 2.60805 2.63522 2.64414 2.65131 2.66270 2.67611 2.67917 2.68698 2.68814 2.70312 2.70999 2.72646 2.73777 2.73982 2.74718 2.75859 2.77182 2.77834 2.78682 2.78928 2.79306 2.80632 2.81458 2.82428 2.83860 2.85316 2.86394 2.87045 2.88204 2.88370 2.88764 2.91631 2.92204 2.93164 2.94396 2.96594 2.97786 2.98119 2.98717 3.00807 3.03521 3.08044 3.09543 3.10315 3.11759 3.11986 3.14402 3.14973 3.19711 3.21279 3.30319 3.32872 3.33817 3.35301 3.43411 3.48727 3.49777 3.52879 3.54215 3.55456 3.58730 3.61843 3.62566 3.65332 3.73869 3.77443 3.77902 3.78389 3.78773 3.79835 3.81151 3.86968 3.87914 3.90929 3.93536 3.95466 3.96408 3.96978 3.98586 3.99334 4.00140 4.05297 4.08080 4.10304 4.11648 4.12813 4.17256 4.30932 4.31272 4.42657 4.43766 4.67023 4.68417 4.78050 4.82188 4.87160 4.92289 5.03343 5.05968 5.07456 5.08187 5.12509 5.20217 5.29104 5.31865 5.40549 6.33499 6.39204 6.46131 6.48655 6.72139 6.79848 8.20267 17.35826 17.42693 17.55232 23.51385 23.74311 23.84035 23.87279 23.88606 23.89220 23.94621 23.98058 24.02627 24.07349 24.14002 24.17223 35.45958 35.53104 35.55671 35.66418 35.71265 49.86097 49.90791 66.79920 66.80990 189.31803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.097555 -0.093826 -0.166183 -0.208715 -0.273989 0.151803 -0.594391 0.081180 -0.035072 -0.148886 -0.921765 -0.330104 0.993848 0.079872 0.253901 -0.181229 -0.441692 -0.635488 0.026510 0.147216 -0.444949 -0.285462 0.389537 0.212012 0.200013 0.182571 0.182242 0.198387 0.200769 0.174038 0.190299 -0.00000 10.4240 8.6540 6.5588 15.0522 -85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3997 33.5734 -15.9041 -17.6694 -17.1570 2.7605 -3.3997 248.9120 116.5028 33.8844 -3.4357 65.1905 37.4153 1.3631 -6.1831 0.1031 11.5994 -4796.0468 -2309.4103 -719.1363 16.8123 148.4700 -146.5198 39.2821 29.4350 -23.1746 -1240.8534 -1073.0866 -505.3247 -112.9050 40.1276 -20.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum flumetsulam CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.0646461 RMSD=5.889e-09 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.9115297556 -2.0677820479 -0.0527718534 0 -0.5230957235 1.0557014586 1.7903254356 0 -4.0650770489 -0.6324605586 -0.8092247951 0 -0.7434131882 -3.3415901506 0.6416702666 0 -1.4251052061 -2.0117003726 -1.4169691862 0 2.4987646084 -0.5718365054 0.6236864288 0 -1.9498036371 -1.1551958415 0.9123485844 0 1.5343988168 -1.4723021449 0.9226915486 0 0.9455727978 -0.2451662304 -0.9225843001 0 2.9227484966 1.1300019976 -0.9982622418 0 0.6635660204 -1.2068490243 -0.0371582372 0 2.1410436463 0.1696239195 -0.4897889246 0 -2.272770873 0.1675400164 0.4979554717 0 3.681300103 -0.3643464197 1.269947997 0 4.077558181 1.35338606 -0.3837170785 0 4.4855822418 0.6104100735 0.7658755481 0 -1.5594073617 1.2808877192 0.9470915678 0 -3.336410804 0.4162481759 -0.3700293073 0 -1.8673462602 2.5744778391 0.5739312397 0 -3.6750430916 1.6923758926 -0.7837593588 0 4.9783032064 2.4217140565 -0.9133847011 0 -2.9323346978 2.7700214438 -0.3047320356 0 -1.6713320233 -1.2310874363 1.8903166202 0 3.8928626784 -0.9826436178 2.1308358091 0 5.4345571067 0.8212396891 1.2388433971 0 -1.2793447039 3.3980552528 0.9574700214 0 -4.5090487515 1.8281947685 -1.459969692 0 5.958302272 1.999103851 -1.1544101165 0 5.1390468684 3.1855380735 -0.1461831598 0 4.5562491938 2.8878697874 -1.8024845777 0 -3.187928164 3.7746414104 -0.6173596109 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9115,-2.0678,-.0528;-.5231,1.0557,1.7903;-4.0651,-.6325,-.8092;-.7434,-3.3416,.6417;-1.4251,-2.0117,-1.417;2.4988,-.5718,.6237;-1.9498,-1.1552,.9123;1.5344,-1.4723,.9227;.9456,-.2452,-.9226;2.9227,1.13,-.9983;.6636,-1.2068,-.0372;2.141,.1696,-.4898;-2.2728,.1675,.498;3.6813,-.3643,1.2699;4.0776,1.3534,-.3837;4.4856,.6104,.7659;-1.5594,1.2809,.9471;-3.3364,.4162,-.37;-1.8673,2.5745,.5739;-3.675,1.6924,-.7838;4.9783,2.4217,-.9134;-2.9323,2.77,-.3047;-1.6713,-1.2311,1.8903;3.8929,-.9826,2.1308;5.4346,.8212,1.2388;-1.2793,3.3981,.9575;-4.509,1.8282,-1.46;5.9583,1.9991,-1.1544;5.139,3.1855,-.1462;4.5562,2.8879,-1.8025;-3.1879,3.7746,-.6174; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumetsulam CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1079 A 947 A 947 1389 1079 83 83 2028.6677038999 31 31 31 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=131 Grimme-D3 -0.0324475179 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.647470 0.000000 3.546439 4.706717 0.000000 1.460514 4.550178 4.525255 0.000000 1.458746 4.528721 3.039919 2.543876 0.000000 3.784912 3.625130 6.718700 4.264220 4.651262 0.000000 1.685907 2.773879 2.776950 2.511765 2.536657 4.495931 0.000000 2.699758 3.372962 5.921064 2.960006 3.810988 1.352865 3.498618 0.000000 2.743598 3.348003 5.026874 3.858420 2.997528 2.215868 3.546595 2.292950 0.000000 5.081483 4.433462 7.209141 6.010429 5.380468 2.388877 5.710895 3.519881 2.409572 0.000000 1.795098 3.141178 4.825565 2.645282 2.629489 2.051319 2.780995 1.322924 1.337289 3.389469 0.000000 3.809878 3.616862 6.265885 4.682832 4.281969 1.384758 4.522850 2.249231 1.337353 1.338631 2.069418 0.000000 2.674499 2.349556 2.358195 3.830611 3.022344 4.830118 1.423257 4.167016 3.542033 5.491668 3.285935 4.522986 0.000000 5.073989 4.468140 8.025036 5.369991 6.000723 1.363487 5.697600 2.440766 3.507935 2.820152 3.394857 2.398789 6.027424 0.000000 6.058458 5.097165 8.392089 6.807054 6.532283 2.685877 6.655964 4.019811 3.557398 1.327084 4.281384 2.272143 6.519989 2.417071 0.000000 6.080437 5.131728 8.782906 6.555618 6.824698 2.316327 6.674804 3.615490 4.014296 2.413422 4.307563 2.695894 6.778145 1.360555 1.428307 0.000000 3.554302 1.354878 3.608868 4.703874 4.055608 4.472800 2.467411 4.141532 3.478427 4.888444 3.478389 4.122241 1.396479 5.502367 5.792382 6.084758 0.000000 3.485844 3.604272 1.350421 4.676379 3.262531 6.001088 2.456951 5.381685 4.367856 6.330971 4.329557 5.484312 1.395200 7.248939 7.472975 7.906425 2.374900 0.000000 4.780891 2.365017 4.126451 6.022265 5.019192 5.381886 3.745903 5.298106 4.254699 5.244360 4.591011 4.793956 2.442026 6.317326 6.144106 6.652376 1.381105 2.776179 0.000000 4.723361 4.118985 2.357465 5.997259 4.379881 6.724839 3.736562 6.329727 5.012328 6.625189 5.271285 6.019307 2.436039 7.909716 7.770314 8.376624 2.764251 1.383599 2.426766 0.000000 7.455626 6.280241 9.545761 8.268731 7.804640 4.179957 8.007887 5.513167 4.834796 2.429203 5.705366 3.647106 7.723423 3.769787 1.494394 2.518633 6.892352 8.570391 7.007022 8.684995 0.000000 5.248950 3.623892 3.621395 6.560400 5.135531 6.444130 4.225397 6.281368 4.950885 6.119857 5.368202 5.703988 2.802185 7.486257 7.152041 7.799719 2.381074 2.389098 1.394449 1.393701 7.941660 0.000000 2.247877 2.560830 3.657307 2.621903 3.407070 4.407796 1.019670 3.357260 3.966440 5.918125 3.027787 4.707558 2.063143 5.457726 6.700781 6.524038 2.685558 3.255052 4.031578 4.439840 8.088346 4.734685 0.000000 5.387750 4.875601 8.490900 5.410850 6.475080 2.093746 5.970866 2.694760 4.307408 3.898160 3.896001 3.356228 6.481069 1.080823 3.437168 2.179966 6.020969 7.776479 6.946731 8.539543 4.694157 8.160748 5.574929 0.000000 7.091370 5.987715 9.826031 7.473492 7.882503 3.307258 7.651253 4.535584 5.095093 3.377745 5.338884 3.776242 7.770402 2.116717 2.181130 1.081065 7.015122 8.926498 7.538816 9.372012 2.720620 8.728416 7.424966 2.535048 0.000000 5.570570 2.598496 5.208318 6.768292 5.909709 5.490497 4.602570 5.624833 4.664539 5.160091 5.096011 4.921015 3.410906 6.233884 5.888622 6.406407 2.135636 3.858102 1.082186 3.417688 6.603900 2.172546 4.738441 6.878884 7.196918 0.000000 5.486436 5.200864 2.583680 6.732279 4.925175 7.694883 4.591105 7.286536 5.860077 7.478787 6.163751 6.922127 3.404730 8.907385 8.666809 9.345629 3.846280 2.134629 3.416472 1.082253 9.521600 2.169709 5.351286 9.559645 10.352432 4.328910 0.000000 8.059017 7.181225 10.368819 8.755679 8.406557 4.662592 8.761235 5.994659 5.497085 3.161377 6.289723 4.284878 8.592759 4.080214 2.132632 2.790138 7.838884 9.461098 8.034861 9.645352 1.094116 8.964357 8.826994 4.893843 2.718333 7.668157 10.473205 0.000000 8.013462 6.351860 9.986623 8.821987 8.468428 4.656356 8.379395 5.985938 5.473368 3.140580 6.271753 4.266360 8.028591 4.090493 2.130719 2.808941 7.049272 8.919218 7.069760 8.962378 1.094470 8.083625 8.368702 4.910349 2.755999 6.516054 9.831285 1.759354 0.000000 7.583969 6.485744 9.365178 8.536187 7.741512 4.699906 8.126833 5.963997 4.860774 2.530849 5.919128 3.865908 7.702450 4.558759 2.143988 3.433408 6.895202 8.393743 6.856249 8.379808 1.089004 7.637803 8.329787 5.558054 3.780484 6.475476 9.133447 1.782038 1.780897 0.000000 6.295606 4.504544 4.497638 7.628995 6.101530 7.264333 5.308131 7.225133 5.773893 6.669301 6.323440 6.435089 3.884922 8.238898 7.661877 8.414776 3.364282 3.370760 2.145578 2.144947 8.282836 1.082740 5.800502 8.962251 9.301361 2.502918 2.498801 9.332443 8.361074 7.884362 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.208,-1.9156,-.2501;-.4016,.9759,1.8219;-4.1863,-.0634,-.7761;-1.1751,-3.2539,.3338;-1.7466,-1.6859,-1.5862;2.373,-.8902,.4215;-2.1044,-.9719,.8214;1.3161,-1.6936,.6818;.8301,-.2561,-1.0372;2.9547,.8802,-1.0733;.4585,-1.2489,-.222;2.0774,-.0215,-.6156;-2.2778,.4095,.526;3.5882,-.8771,1.0395;4.1435,.9149,-.4845;4.4897,.0358,.5866;-1.4252,1.3904,1.0369;-3.3264,.8525,-.2807;-1.5861,2.7378,.7797;-3.521,2.1896,-.5787;5.1512,1.9112,-.9589;-2.6427,3.1292,-.0419;-1.8116,-1.1613,1.7796;3.7468,-1.5857,1.8401;5.4691,.094,1.0407;-.8942,3.452,1.2066;-4.3501,2.478,-1.2116;6.0672,1.3986,-1.2679;5.4219,2.5841,-.1393;4.7648,2.4962,-1.7922;-2.7846,4.1794,-.2638; 0.4553778 0.1929183 0.1563021 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= 947 RedAO= T EigKep= 1.47D-06 NBF= 947 NBsUse= 945 1.00D-06 EigRej= 8.29D-07 NBFU= 945 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= 1060 1060 1060 1060 1060 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06754898836 -1485.18865180023 -0.121102811870 -1485.18535679930 0.003295000937 -1485.19134317214 -0.005986372845 -1485.19147207841 -0.000128906269 -1485.19148533981 -0.000013261402 -1485.19148735773 -0.000002017919 -1485.19148755522 -0.000000197485 -1485.19148758339 -0.000000028174 -1485.19148758569 -0.000000002295 -1485.19148758577 -0.000000000085 -1485.19148758575 0.000000000020 -1485.19148758590 -0.000000000147 -1485.19148759 13 1.480003672045e+03 -7.549161242231e+03 2.555327256613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322274175 LenY= 11321108855 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. PT12394.200S 2022-06-14T19:54:30.000 -89.08038 -24.71266 -24.70891 -19.15097 -19.15027 -14.44619 -14.37753 -14.37530 -14.34025 -14.33788 -10.29557 -10.28103 -10.28054 -10.27748 -10.25439 -10.25347 -10.24365 -10.20202 -10.19777 -10.19093 -10.19032 -10.16891 -8.13559 -6.09912 -6.09789 -6.09773 -1.24883 -1.24588 -1.14479 -1.12577 -1.03679 -0.98210 -0.96571 -0.95850 -0.87948 -0.87312 -0.81807 -0.77578 -0.77165 -0.75173 -0.71426 -0.68664 -0.65670 -0.65096 -0.64795 -0.62311 -0.58530 -0.57870 -0.55887 -0.55533 -0.54294 -0.53788 -0.52305 -0.51430 -0.50800 -0.49388 -0.48828 -0.48722 -0.48400 -0.47304 -0.45721 -0.45614 -0.43858 -0.41192 -0.40906 -0.40527 -0.39474 -0.39133 -0.38807 -0.38685 -0.38194 -0.37914 -0.37682 -0.36230 -0.35021 -0.34856 -0.33493 -0.32524 -0.30114 -0.28789 -0.27938 -0.26778 -0.26658 -0.07668 -0.05279 -0.04049 -0.02312 -0.01277 -0.00434 0.00820 0.01512 0.02463 0.02632 0.02776 0.03355 0.04005 0.04279 0.04846 0.05102 0.05583 0.05691 0.05879 0.06354 0.06768 0.07115 0.07681 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0.54297 0.54793 0.55221 0.55751 0.56017 0.56489 0.56813 0.57029 0.57463 0.57680 0.57785 0.58583 0.59186 0.59592 0.59791 0.60574 0.60983 0.61187 0.61866 0.62051 0.62736 0.63090 0.63768 0.63816 0.64755 0.64812 0.65394 0.65520 0.66026 0.66340 0.66915 0.67698 0.67973 0.68236 0.68600 0.69416 0.70132 0.70290 0.70313 0.71309 0.72185 0.72315 0.72738 0.72996 0.73493 0.73813 0.74371 0.75062 0.75443 0.76165 0.76564 0.77444 0.78299 0.78304 0.78621 0.79393 0.79627 0.80145 0.80487 0.81375 0.81944 0.82719 0.83133 0.83748 0.84453 0.84995 0.85857 0.87276 0.87523 0.87971 0.88425 0.88504 0.89130 0.90441 0.91345 0.91607 0.91900 0.93014 0.93570 0.94599 0.94863 0.95131 0.96012 0.96598 0.97011 0.97192 0.98018 0.98580 0.99067 1.00033 1.00364 1.00711 1.01396 1.01952 1.03028 1.03239 1.04283 1.04830 1.05481 1.06079 1.06527 1.07618 1.07997 1.08292 1.08900 1.09330 1.10184 1.10565 1.11034 1.11641 1.11958 1.12828 1.13246 1.14047 1.14918 1.15236 1.15374 1.15837 1.16388 1.16961 1.17080 1.17768 1.18105 1.18721 1.19665 1.20186 1.20507 1.20901 1.21535 1.22493 1.22990 1.23309 1.23604 1.24171 1.24745 1.25505 1.25739 1.26608 1.27683 1.27780 1.28253 1.28646 1.28892 1.29288 1.29912 1.30965 1.31409 1.32267 1.32693 1.33549 1.33857 1.34438 1.34636 1.34948 1.35520 1.35667 1.36075 1.37603 1.38057 1.39048 1.39586 1.39833 1.39976 1.41270 1.41398 1.42128 1.42558 1.42938 1.43588 1.44310 1.44726 1.45403 1.46106 1.46831 1.47284 1.47651 1.48745 1.49420 1.49793 1.50262 1.50375 1.52168 1.53294 1.53447 1.54366 1.55194 1.55287 1.55900 1.56259 1.56757 1.57642 1.58091 1.58778 1.59620 1.60551 1.61295 1.62416 1.63669 1.64937 1.65740 1.66818 1.67028 1.67834 1.70195 1.70977 1.71206 1.71822 1.72799 1.73083 1.73457 1.74875 1.75747 1.76628 1.77161 1.78268 1.79467 1.80638 1.81758 1.84346 1.85103 1.85780 1.86885 1.87084 1.88423 1.89030 1.90181 1.91449 1.92209 1.93387 1.93688 1.94329 1.95737 1.96835 1.98417 1.99184 2.00106 2.00793 2.02021 2.03294 2.03960 2.04427 2.06165 2.06695 2.07353 2.08479 2.08897 2.10164 2.10770 2.11452 2.11915 2.12568 2.13667 2.14506 2.16717 2.17018 2.18329 2.19123 2.20365 2.21577 2.23835 2.24155 2.26133 2.27249 2.28870 2.30725 2.30974 2.31659 2.33067 2.33750 2.35268 2.36281 2.37116 2.38951 2.40008 2.40606 2.43044 2.44300 2.44843 2.46433 2.48270 2.49602 2.50426 2.51778 2.53211 2.55138 2.55738 2.56094 2.57958 2.58551 2.60513 2.62656 2.63376 2.65004 2.65204 2.67428 2.69714 2.70170 2.70769 2.71479 2.74530 2.74918 2.75729 2.76587 2.77018 2.78918 2.79151 2.79698 2.80446 2.80543 2.81328 2.81768 2.83121 2.83921 2.84038 2.84361 2.85671 2.86118 2.88267 2.89308 2.90345 2.91204 2.92751 2.93173 2.93277 2.94098 2.94644 2.95148 2.95801 2.96280 2.97534 2.98562 3.01349 3.01660 3.02660 3.04037 3.04524 3.06423 3.07572 3.08231 3.09985 3.11631 3.13170 3.14715 3.15569 3.16428 3.17340 3.18503 3.18984 3.20374 3.21101 3.23794 3.23863 3.24815 3.25597 3.26159 3.26796 3.26868 3.29022 3.30106 3.31158 3.31824 3.32449 3.33688 3.34772 3.35395 3.35701 3.36961 3.38094 3.38724 3.39932 3.41097 3.41316 3.41895 3.43055 3.44066 3.46056 3.46571 3.47121 3.47648 3.48265 3.49679 3.50901 3.52072 3.52474 3.52847 3.54391 3.56097 3.57246 3.57720 3.58856 3.60379 3.60758 3.61336 3.62408 3.63793 3.64956 3.66151 3.67643 3.68748 3.69651 3.71127 3.71419 3.72755 3.73748 3.74305 3.74788 3.76131 3.77450 3.78024 3.79019 3.80425 3.81595 3.81906 3.82796 3.84199 3.85096 3.87779 3.91428 3.92002 3.93078 3.95466 3.96508 3.98808 3.99229 4.00493 4.01335 4.02883 4.05223 4.07904 4.09426 4.10707 4.13840 4.13917 4.14721 4.15487 4.16701 4.17177 4.18473 4.20541 4.21319 4.22276 4.22692 4.23248 4.25301 4.26015 4.27113 4.28249 4.28406 4.28508 4.30558 4.31163 4.32209 4.32493 4.33095 4.33923 4.35131 4.35740 4.36896 4.39482 4.40076 4.40581 4.40861 4.41819 4.42177 4.45692 4.46726 4.47385 4.48795 4.49355 4.50386 4.50981 4.52112 4.53908 4.56261 4.57959 4.59074 4.61624 4.61864 4.63864 4.64690 4.65678 4.67663 4.69899 4.71209 4.73039 4.74378 4.75295 4.75891 4.76772 4.78629 4.80627 4.81364 4.82349 4.83780 4.84376 4.85317 4.86025 4.89502 4.91316 4.92911 4.94989 4.95166 4.95786 4.96299 4.98985 5.01960 5.02357 5.02906 5.03814 5.04510 5.05006 5.07728 5.11206 5.12034 5.12741 5.15837 5.16649 5.19527 5.21401 5.22000 5.24142 5.28523 5.29805 5.30430 5.30546 5.31374 5.31653 5.32393 5.36196 5.36766 5.40140 5.45404 5.46320 5.47640 5.49757 5.62575 5.66828 5.69225 5.71188 5.71365 5.74554 5.76058 5.77089 5.82124 5.86158 5.90753 5.91397 5.93890 5.95695 5.96288 5.99062 6.06558 6.07697 6.10465 6.11117 6.22969 6.42832 6.47126 6.48385 6.49812 6.54013 6.56967 6.62054 6.62234 6.64313 6.64481 6.66951 6.72398 6.74131 6.74633 6.75428 6.76198 6.84918 6.87113 6.89353 6.90335 6.92815 6.94244 6.95418 7.08032 7.08655 7.11899 7.12552 7.15273 7.17127 7.23830 7.24852 7.25686 7.27342 7.29019 7.29616 7.30429 7.30944 7.32320 7.34271 7.34589 7.36335 7.39972 7.41431 7.42581 7.44921 7.45864 7.46970 7.48960 7.49945 7.51458 7.53269 7.58861 7.59189 7.59987 7.61311 7.63763 7.66503 7.68701 7.73233 7.74206 7.75219 7.78599 7.83140 7.86343 7.92393 7.95218 7.96024 7.97793 8.01011 8.04991 8.06641 8.06762 8.14641 8.16528 8.21759 8.23926 8.25990 8.30504 8.31894 8.37981 8.38313 8.50280 8.50610 8.58117 8.86966 8.90932 9.18473 9.35959 10.16089 10.33569 10.37189 10.42498 10.47291 10.48593 10.50405 10.53340 10.54811 10.59876 10.62246 10.64883 10.70471 10.73332 10.77292 10.90153 10.91981 10.95866 11.10333 11.13922 11.22210 11.32727 11.48418 11.69272 12.22886 14.32422 14.35139 14.35389 14.37746 14.44095 14.46717 14.48575 14.50889 14.63032 14.77063 17.85023 17.93439 18.21603 19.33159 19.35582 19.36290 19.37877 19.39057 19.41144 19.48793 19.49857 19.74284 19.76045 24.07812 24.38466 24.53874 24.94211 25.00544 25.01740 25.09898 25.23782 25.36882 25.42835 25.64183 25.79577 35.92200 36.17856 36.22194 36.31327 36.36694 50.06879 50.16974 67.02949 67.04223 190.23977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.933399 -0.525459 -0.562629 -0.516989 -0.605913 -0.700393 -0.819492 -0.497772 -0.922243 -1.049835 0.834166 1.137672 1.023010 0.179285 0.730645 -0.146838 0.413687 0.475332 -0.324378 -0.366618 -0.414631 0.015101 0.290232 0.210519 0.165970 0.171622 0.172044 0.189143 0.190445 0.156959 0.163958 -0.00000 10.1364 8.3030 6.4918 14.6230 -85.1715 -134.2600 -135.6235 -16.1568 2.7313 -3.4866 33.1802 -15.9083 -17.2718 -16.1568 2.7313 -3.4866 241.1326 108.9612 33.0873 -3.3996 61.8237 36.2296 0.1844 -7.2320 0.7522 11.1781 -4788.6885 -2292.4850 -712.8722 27.4246 144.1836 -135.2665 36.5756 30.4877 -21.0688 -1239.1735 -1068.0506 -502.4929 -110.6142 38.7234 -17.2012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Single Point flumetsulam CONF14water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.1914876 RMSD=1.634e-09 Dipole=3.4851108,3.9131141,2.3748521 Quadrupole=26.7425113,-14.5236269,-12.2188844,-7.0353525,4.3131805,-2.4493609 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.9115297556 -2.0677820479 -0.0527718534 0 -0.5230957235 1.0557014586 1.7903254356 0 -4.0650770489 -0.6324605586 -0.8092247951 0 -0.7434131882 -3.3415901506 0.6416702666 0 -1.4251052061 -2.0117003726 -1.4169691862 0 2.4987646084 -0.5718365054 0.6236864288 0 -1.9498036371 -1.1551958415 0.9123485844 0 1.5343988168 -1.4723021449 0.9226915486 0 0.9455727978 -0.2451662304 -0.9225843001 0 2.9227484966 1.1300019976 -0.9982622418 0 0.6635660204 -1.2068490243 -0.0371582372 0 2.1410436463 0.1696239195 -0.4897889246 0 -2.272770873 0.1675400164 0.4979554717 0 3.681300103 -0.3643464197 1.269947997 0 4.077558181 1.35338606 -0.3837170785 0 4.4855822418 0.6104100735 0.7658755481 0 -1.5594073617 1.2808877192 0.9470915678 0 -3.336410804 0.4162481759 -0.3700293073 0 -1.8673462602 2.5744778391 0.5739312397 0 -3.6750430916 1.6923758926 -0.7837593588 0 4.9783032064 2.4217140565 -0.9133847011 0 -2.9323346978 2.7700214438 -0.3047320356 0 -1.6713320233 -1.2310874363 1.8903166202 0 3.8928626784 -0.9826436178 2.1308358091 0 5.4345571067 0.8212396891 1.2388433971 0 -1.2793447039 3.3980552528 0.9574700214 0 -4.5090487515 1.8281947685 -1.459969692 0 5.958302272 1.999103851 -1.1544101165 0 5.1390468684 3.1855380735 -0.1461831598 0 4.5562491938 2.8878697874 -1.8024845777 0 -3.187928164 3.7746414104 -0.6173596109