Gaussian 16 GINC-DEPAZ24 APULGAR Optimization flupyrsulfuron_methyl_Na CONF6 water EM64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 119 119 774 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H14F3N5O7S)] C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 451.2500095999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7825,.8318,1.3007;1.3155,-1.3139,-1.9301;1.3198,-3.0427,-.6531;.5594,-3.1942,-2.6612;-2.9434,1.6541,1.0399;-1.4273,.4558,2.6534;-4.2383,-.738,1.9517;-5.4425,-.7918,.0596;-1.28,1.9311,-1.3842;5.4924,1.6911,-1.5198;3.4567,.7482,2.5428;-.7614,-1.0217,-.2393;-.4243,1.5592,.6941;.959,1.9989,-1.1246;3.2183,1.8391,-1.3312;2.1923,1.3576,.7377;-1.9045,-.6482,.2728;-3.1176,-1.2702,.0062;-.7474,-2.0367,-1.0852;-3.0951,-2.3122,-.9082;-1.8919,-2.7098,-1.4693;-4.4026,-.8932,.6572;.6221,-2.4007,-1.5936;-.3172,1.8289,-.6552;2.1742,1.7112,-.5356;4.3997,1.5853,-.7841;3.3835,1.105,1.2724;4.5555,1.2064,.5442;-5.3615,-.2885,2.7187;5.3743,2.0622,-2.8918;2.2532,.636,3.3;-4.0094,-2.8241,-1.1741;-1.87,-3.5205,-2.1819;1.0078,2.2413,-2.1057;5.5239,1.0078,.9788;-5.0084,-.21,3.741;-5.7041,.6855,2.3748;-6.1793,-1.0046,2.6706;4.789,1.3368,-3.4557;6.3899,2.0783,-3.2772;4.9325,3.0514,-3.0063;1.7175,1.584,3.3504;1.6002,-.1414,2.9026;2.5626,.3542,4.3023;.468,1.3515,1.1723; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3281638/Gau-5635.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3281638/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #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 flupyrsulfuron_methyl_Na CONF6 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 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 -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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4463 1.4482 1.6558 1.806 1.3323 1.3355 1.3318 1.3141 1.4325 1.2036 1.212 1.3216 1.4262 1.3217 1.4263 1.3071 1.3214 1.3801 1.0335 1.3704 1.3807 1.0118 1.319 1.3264 1.3216 1.3299 1.3891 1.3865 1.489 1.3822 1.5055 1.3859 1.0811 1.0796 1.39 1.3835 1.0799 1.0844 1.0882 1.0881 1.0894 1.0863 1.0893 1.0901 1.0903 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.8596 110.0308 108.0019 104.7771 109.5971 101.9399 117.8099 119.2061 119.0008 118.659 120.5089 116.7684 115.1276 130.3635 113.9999 114.9098 115.9564 116.7728 113.4595 122.355 124.0956 116.6734 123.8052 119.5137 122.904 114.2988 122.7971 119.7864 120.2866 119.9214 117.8149 122.1668 120.0183 125.9526 110.6525 123.3585 107.3497 107.9442 111.1919 107.6204 110.7114 111.832 122.8817 121.5529 115.5567 114.7835 118.6106 126.6015 119.4341 117.4597 123.1062 119.1666 118.6083 122.2249 115.3379 122.3619 122.2999 105.7915 111.008 111.0422 109.6143 109.5163 109.7849 111.6633 105.5329 111.7729 109.1747 109.4103 109.1735 111.7636 111.5905 105.6592 110.0376 108.8391 108.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -60.4675 151.3991 168.1711 20.0377 53.9458 -94.1877 140.2484 -36.4334 -86.2643 97.0539 24.3463 -152.3356 -6.1197 176.0256 -178.8867 -60.051 62.3767 -0.6905 179.2722 -61.3028 -179.8061 61.6337 0.4239 -179.7585 -60.7153 62.9791 -178.9452 -175.2374 1.3776 1.0021 -178.8624 22.2243 -158.8397 170.8494 -10.2146 -167.7148 13.3337 1.869 -177.0825 171.6429 -9.0744 2.1355 -178.5818 179.146 -0.0696 179.9353 -0.0252 -179.1806 0.0082 179.9609 0.1502 173.412 -7.604 -2.9118 176.0722 2.1094 -178.7534 -176.9205 2.2168 -45.2555 136.8236 133.7012 -44.2197 -1.6476 178.3136 178.2056 -1.8332 -44.3069 74.9365 -165.0568 135.8284 -104.9282 15.0785 -0.0194 -179.9814 -179.1599 0.8781 -179.7966 0.383 0.1646 -179.6559 179.9596 -0.2198 -0.2288 179.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 805 A 774 A 1242 805 3655.0420746964 45 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= 774 RedAO= T EigKep= 1.25D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.25D-07 NBFU= 772 Berny optimization. local minimum Step number 39 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00368 0.00509 0.00796 0.01066 0.01343 0.01369 0.01675 0.01723 0.01785 0.01890 0.01981 0.01999 0.02173 0.02246 0.02267 0.02276 0.02376 0.02503 0.02561 0.02606 0.02663 0.02764 0.02830 0.02922 0.03131 0.03241 0.03641 0.03995 0.06358 0.06654 0.08695 0.10172 0.10244 0.10336 0.10714 0.10780 0.10787 0.10827 0.11144 0.11903 0.12084 0.14246 0.15038 0.15463 0.15790 0.15926 0.15993 0.15995 0.16000 0.16008 0.16009 0.16030 0.16054 0.16092 0.16177 0.16305 0.19226 0.22169 0.22670 0.23315 0.23548 0.23912 0.24121 0.24473 0.24798 0.24850 0.24955 0.25017 0.25033 0.25094 0.25206 0.25309 0.25497 0.25635 0.25862 0.26412 0.27018 0.27536 0.28249 0.30050 0.32669 0.33183 0.34493 0.34786 0.34890 0.34916 0.35004 0.35033 0.35195 0.35245 0.35271 0.35459 0.35865 0.36016 0.36144 0.38375 0.41131 0.41241 0.41682 0.42342 0.44551 0.45429 0.45711 0.46694 0.47128 0.47884 0.48399 0.49505 0.50231 0.53046 0.55959 0.56075 0.57104 0.57597 0.58700 0.59968 0.60222 0.61594 0.62497 0.62732 0.63824 0.64105 0.71031 0.94638 0.97270 1.00534 1.02994 1.30308 -2.21251172e-08 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75723 2.76467 3.17721 3.48434 2.56178 2.54540 2.54717 2.50854 2.74654 2.29257 2.30978 2.53439 2.73360 2.53088 2.73814 2.48438 2.51533 2.64306 1.96451 2.60506 2.64117 1.91640 2.51384 2.52846 2.51267 2.53076 2.64240 2.63551 2.82791 2.62322 2.86500 2.62927 2.04609 2.04322 2.63354 2.62323 2.04040 2.05330 2.05980 2.05950 2.06091 2.05586 2.06079 2.06080 2.06061 2.05533 2.09447 1.92157 1.90016 1.81886 1.91268 1.79121 2.04203 2.07493 2.06470 2.06363 2.10541 1.96988 1.97312 2.26761 1.97370 2.00095 2.01257 2.03206 1.96193 2.15080 2.16969 2.03354 2.17566 2.07398 2.15097 2.00225 2.12893 2.09350 2.08439 2.10520 2.05410 2.11677 2.11232 2.18873 1.94297 2.15108 1.86520 1.86954 1.93703 1.87813 1.95672 1.95253 2.15225 2.11532 2.01514 2.00323 2.06293 2.21700 2.08628 2.04432 2.15256 2.08018 2.06893 2.13407 2.01681 2.13278 2.13358 1.83388 1.91170 1.91565 1.93528 1.93488 1.93010 1.93009 1.82945 1.93118 1.92405 1.92374 1.92349 1.93128 1.92654 1.83029 1.92586 1.92356 1.92438 -1.06371 2.81029 2.95160 0.54241 0.95706 -1.45213 2.41931 -0.68160 -1.54180 1.64048 0.38316 -2.71775 -0.09772 3.07361 -3.10191 -1.02216 1.10001 -0.01032 3.12385 -1.06458 -3.13791 1.07206 0.06071 -3.08603 -1.08539 1.05157 3.12396 -3.09350 0.00689 0.02793 3.12168 0.56417 -2.61008 2.97212 -0.20213 -2.81521 0.35829 0.00182 -3.10788 2.84581 -0.30191 0.03286 -3.11486 -3.11370 0.03466 3.13843 0.00474 3.08926 -0.05930 -3.10194 0.04499 3.05756 -0.08687 -0.03849 3.10026 0.03631 -3.12015 -3.10262 0.02411 -0.77688 2.39370 2.36182 -0.75080 -0.02819 3.11557 -3.11854 0.02522 -1.38079 0.70357 2.81533 1.71363 -2.48520 -0.37344 -0.00583 3.13361 -3.13237 0.00707 3.13466 -0.01328 -0.01466 3.12058 3.13534 0.00010 -0.01156 3.13639 0.00000 0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 -0.00000 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-0.00007 0.00001 -0.00007 0.00009 0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00004 -0.00007 0.00004 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00004 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -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 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00005 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00000 0.00005 0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00006 0.00002 -0.00003 0.00016 0.00011 0.00018 0.00013 0.00017 0.00012 0.00013 0.00012 -0.00026 -0.00026 -0.00026 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00053 -0.00046 0.00042 0.00040 0.00041 -0.00002 0.00003 0.00001 0.00004 -0.00010 -0.00001 -0.00007 0.00002 -0.00005 -0.00013 0.00019 0.00011 0.00024 0.00021 -0.00001 -0.00004 -0.00005 -0.00003 -0.00001 0.00004 0.00003 -0.00000 0.00009 0.00002 0.00001 -0.00002 -0.00005 -0.00007 0.00001 -0.00003 0.00004 -0.00000 -0.00034 -0.00034 -0.00037 -0.00037 -0.00004 0.00002 -0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00007 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00008 -0.00008 -0.00000 -0.00001 2.75721 2.76467 3.17727 3.48435 2.56173 2.54542 2.54720 2.50855 2.74658 2.29257 2.30981 2.53441 2.73363 2.53089 2.73816 2.48438 2.51532 2.64300 1.96449 2.60505 2.64117 1.91640 2.51384 2.52845 2.51266 2.53075 2.64237 2.63554 2.82791 2.62323 2.86499 2.62927 2.04609 2.04322 2.63353 2.62322 2.04040 2.05329 2.05979 2.05949 2.06091 2.05586 2.06079 2.06080 2.06062 2.05533 2.09448 1.92157 1.90019 1.81888 1.91266 1.79117 2.04202 2.07489 2.06466 2.06361 2.10538 1.96987 1.97317 2.26763 1.97375 2.00095 2.01257 2.03207 1.96192 2.15077 2.16972 2.03353 2.17566 2.07399 2.15097 2.00226 2.12893 2.09348 2.08440 2.10521 2.05411 2.11676 2.11232 2.18875 1.94296 2.15108 1.86521 1.86954 1.93706 1.87812 1.95670 1.95253 2.15224 2.11530 2.01517 2.00323 2.06293 2.21700 2.08626 2.04432 2.15257 2.08016 2.06894 2.13407 2.01680 2.13279 2.13357 1.83386 1.91168 1.91564 1.93530 1.93489 1.93011 1.93008 1.82944 1.93116 1.92406 1.92375 1.92350 1.93128 1.92652 1.83027 1.92585 1.92358 1.92440 -1.06370 2.81025 2.95159 0.54235 0.95708 -1.45216 2.41947 -0.68149 -1.54162 1.64061 0.38333 -2.71763 -0.09759 3.07374 -3.10217 -1.02242 1.09975 -0.01028 3.12385 -1.06460 -3.13793 1.07203 0.06017 -3.08649 -1.08497 1.05197 3.12436 -3.09352 0.00692 0.02795 3.12172 0.56407 -2.61009 2.97205 -0.20212 -2.81525 0.35816 0.00201 -3.10776 2.84604 -0.30170 0.03285 -3.11489 -3.11375 0.03463 3.13841 0.00478 3.08928 -0.05931 -3.10185 0.04501 3.05757 -0.08689 -0.03854 3.10019 0.03632 -3.12018 -3.10257 0.02410 -0.77721 2.39336 2.36145 -0.75117 -0.02823 3.11559 -3.11861 0.02520 -1.38082 0.70356 2.81528 1.71363 -2.48518 -0.37345 -0.00581 3.13357 -3.13230 0.00707 3.13468 -0.01326 -0.01469 3.12056 3.13527 0.00003 -0.01156 3.13638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001642 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.081196e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4591 1.463 1.6813 1.8438 1.3556 1.347 1.3479 1.3275 1.4534 1.2132 1.2223 1.3411 1.4466 1.3393 1.449 1.3147 1.3311 1.3986 1.0396 1.3785 1.3976 1.0141 1.3303 1.338 1.3296 1.3392 1.3983 1.3947 1.4965 1.3881 1.5161 1.3914 1.0827 1.0812 1.3936 1.3882 1.0797 1.0866 1.09 1.0898 1.0906 1.0879 1.0905 1.0905 1.0904 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.0045 110.0981 108.871 104.2131 109.5885 102.629 116.9994 118.8846 118.2987 118.2373 120.6311 112.8656 113.0515 129.9247 113.0849 114.6457 115.3118 116.4285 112.4102 123.2316 124.3138 116.5131 124.6562 118.8305 123.2417 114.7207 121.9789 119.9485 119.4267 120.6193 117.691 121.2817 121.0272 125.4052 111.3237 123.2481 106.8682 107.1168 110.9838 107.6088 112.1118 111.872 123.3148 121.199 115.4593 114.7768 118.1971 127.025 119.5348 117.131 123.3328 119.1854 118.5408 122.2731 115.5546 122.1994 122.2449 105.0734 109.5324 109.7586 110.8836 110.8602 110.5864 110.5862 104.82 110.6482 110.2401 110.2222 110.2079 110.6542 110.3827 104.8677 110.3434 110.2121 110.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 45 24 45 24 45 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549680560 PCM SMD-Coulomb. 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8.801781 10.807019 0.000000 4.169713 8.649141 8.528300 8.948704 3.314957 4.422708 2.088018 2.715696 6.077263 11.870097 9.154827 5.895516 5.741697 7.752951 9.760530 8.157941 4.581713 4.015517 6.659717 5.143039 6.396920 2.654366 8.132740 6.409244 8.527623 10.606396 9.166568 10.397178 1.089997 12.336932 8.013530 5.223019 7.297965 8.316611 11.243793 1.792503 0.000000 5.032047 8.944292 8.634239 8.805286 4.595049 5.036467 2.090716 2.712798 7.211589 12.445212 9.540311 6.200217 6.705527 8.695176 10.493116 8.833647 4.951954 4.078920 6.720465 4.907702 6.218729 2.688596 8.212003 7.435162 9.303281 11.209429 9.683684 10.890847 1.089838 12.994189 8.391996 4.750437 6.984831 9.292476 11.642508 1.792120 1.791991 0.000000 8.013623 4.048646 4.764423 5.586946 8.898794 8.687177 10.445385 10.653728 6.401071 2.095551 6.205914 6.352953 6.688922 4.562869 2.699337 4.966574 7.538536 8.564328 6.223920 8.440346 7.332487 9.947707 5.032757 5.839456 3.960286 2.720016 4.958907 4.018182 11.796006 1.090586 7.287012 9.356373 7.488073 4.141484 4.506636 12.104961 11.877047 12.483698 0.000000 9.389083 5.703176 6.025274 6.995521 10.339778 9.904190 11.936359 12.309636 7.923081 2.020189 6.695933 7.859333 7.970702 5.900766 3.758284 5.896818 9.059641 10.158840 7.787960 10.077971 8.948140 11.539956 6.531030 7.249369 5.081826 3.253411 5.572797 4.352750 13.280471 1.087914 7.961258 11.016866 9.092060 5.570084 4.490819 13.501484 13.390104 14.004207 1.787137 0.000000 8.296651 5.373884 5.867677 7.072696 9.109321 8.910906 11.023094 11.405172 6.582369 2.096266 6.221055 7.142991 6.763169 4.576250 2.697841 4.961868 8.212713 9.378466 7.313649 9.490000 8.526393 10.657953 6.307491 5.948227 3.963588 2.723809 4.967648 4.030829 12.289858 1.090525 7.316147 10.465918 8.845582 4.173098 4.527939 12.506157 12.288595 13.086624 1.789083 1.786737 0.000000 4.157662 6.559340 5.160207 7.209258 5.357925 3.397901 6.521164 8.246479 5.706505 6.215831 2.098440 4.840521 3.481461 4.594668 4.965412 2.666467 5.109057 6.385314 5.917296 7.280369 7.088601 7.090135 6.100318 4.568110 3.940535 4.963535 2.720783 4.038136 7.464826 7.319991 1.090528 8.289964 7.983145 5.584014 4.554495 7.090078 7.783927 8.373696 7.513761 8.188012 7.329391 0.000000 3.640966 5.499176 3.847892 5.742392 5.059090 2.890874 5.575550 7.228196 5.508371 6.162044 2.095021 3.607446 3.386175 4.572100 4.928317 2.684568 3.991760 5.168769 4.515056 5.882255 5.613747 6.035327 4.758620 4.440322 3.919778 4.918187 2.703474 3.994528 6.710406 7.261416 1.090430 6.871390 6.453810 5.539318 4.500711 6.458054 7.198719 7.482242 7.239847 8.125267 7.488406 1.790277 0.000000 5.186753 7.030544 5.205826 7.165889 6.512757 4.176169 6.972280 8.819536 7.072834 6.697453 2.022664 5.387481 4.857416 5.921718 5.902507 3.740827 5.742237 6.867679 6.225845 7.588384 7.311562 7.611739 6.299143 5.944780 5.065115 5.577686 3.249312 4.366348 7.942182 7.971569 1.087635 8.539911 8.093435 6.888120 4.528071 7.491758 8.474749 8.712448 8.160260 8.717254 8.192983 1.786556 1.786984 0.000000 2.294740 4.728126 4.071834 5.836777 3.459471 2.564623 5.210713 6.416814 3.165456 5.742934 3.378403 2.890280 1.039573 2.425550 3.762316 1.785961 3.152579 4.533833 4.119611 5.437338 5.281815 5.385164 4.536999 2.043424 2.440969 4.411038 2.945624 4.153665 6.324051 6.450628 2.893997 6.481130 6.241588 3.428689 5.088099 6.308767 6.440783 7.245277 6.336646 7.480435 6.384572 2.576847 2.517765 3.926941 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9622,-1.4629,-.3327;-1.5048,2.6592,-.5389;-1.607,1.6416,1.3757;-.978,3.7214,1.2843;2.9407,-1.6971,-1.3893;2.0242,-2.2375,.9068;4.6681,-.4918,.6561;5.3222,1.1761,-.7188;.5933,-.5384,-2.8774;-5.6284,.21,-.2402;-2.5327,-2.1447,2.3551;.7122,.79,.2491;.4082,-1.7368,-.9133;-1.4654,-.7837,-1.9599;-3.5508,-.2973,-1.1258;-1.9984,-1.5287,.1938;1.9326,.3375,.0643;3.0829,1.1313,.1091;.5519,2.0897,.4876;2.8896,2.4961,.3213;1.6052,2.9933,.5187;4.4789,.6163,-.05;-.8886,2.5294,.6615;-.1007,-.9784,-1.9726;-2.3753,-.8788,-.9033;-4.4182,-.3529,-.1086;-2.8738,-1.5452,1.2072;-4.1315,-.9659,1.1096;5.9585,-1.1471,.5225;-5.958,.8762,-1.4812;-1.1941,-2.6859,2.4761;3.7466,3.1574,.3444;1.436,4.047,.692;-1.7992,-.2565,-2.7593;-4.8387,-.9836,1.9253;5.888,-2.0385,1.1398;6.1272,-1.4101,-.5218;6.7464,-.4864,.8834;-5.2763,1.7079,-1.6627;-6.9716,1.2446,-1.3386;-5.9262,.174,-2.3149;-1.0295,-3.4733,1.7397;-.4526,-1.8952,2.3578;-1.1491,-3.097,3.4821;-.2849,-1.8926,-.1544; 0.2398212 0.0988495 0.0865596 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= 780 780 780 780 780 MxSgAt= 45 MxSgA2= 45. 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= 774 RedAO= T EigKep= 1.45D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.63D-07 NBFU= 772 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= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 -1.26941413e+00 1.54103438e+00 1.57539999e+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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 9 9 9 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004279374 -0.002890110 -0.006042446 0.009228412 0.011804350 -0.004448776 0.009987424 -0.008225008 0.011408450 0.000143288 -0.008994465 -0.011894952 -0.012707088 0.010241122 0.000281612 0.003583381 -0.002259998 0.017252208 0.005455035 -0.000741802 0.009291902 -0.015078848 0.002093316 -0.007185928 -0.014005494 0.001995308 -0.013623163 0.014173300 -0.000988051 -0.000922698 0.008723410 -0.003416041 0.009856165 0.009273616 0.004086641 0.003460258 0.002453500 0.006289162 0.005217564 -0.003344569 0.002961640 -0.005271092 -0.000623763 0.003497557 -0.012379227 -0.008565307 -0.000487848 0.005775383 -0.003442421 -0.002826732 -0.000879433 -0.003122707 -0.000595574 0.000408838 -0.002518617 -0.002318031 -0.002185557 -0.002963115 -0.003505309 -0.002334504 -0.001790342 -0.004504161 -0.003818516 0.008551633 -0.003967902 -0.004587776 -0.011314849 0.002667642 0.001707748 0.008839072 0.000683766 0.004252255 0.000557171 0.000221884 0.001606623 -0.002711365 -0.002536051 0.008980567 0.004318707 0.001087884 -0.006775199 0.004473717 -0.000649333 0.001529101 -0.008553098 0.003337763 0.008279143 0.001272281 0.003200814 -0.012165819 -0.009952920 -0.002044807 0.009027544 -0.001775806 0.000342940 0.000529207 0.001924854 -0.000699858 -0.000907247 -0.000871510 -0.000057728 -0.001651170 -0.000121826 -0.000114064 -0.000197726 0.001905110 -0.000146522 0.001512989 0.000887325 0.001321219 -0.002814233 -0.000407778 -0.002181253 -0.001942471 -0.001289159 -0.001688976 0.000863456 0.001918224 -0.000285229 0.000482961 -0.001029645 0.001229580 0.001668325 0.000147332 0.001276807 -0.001829242 -0.000077104 -0.000140096 -0.002428172 0.001890041 -0.000401013 0.001145461 0.002281128 -0.001673435 0.001747585 0.017252208 0.005650101 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2078.63704926255 -2078.63705061281 -0.000001350262 -2078.63705060878 0.000000004029 -2078.63705063130 -0.000000022520 -2078.63705063244 -0.000000001140 -2078.63705063246 -0.000000000014 -2078.63705063257 -0.000000000115 -2078.63705063286 -0.000000000286 -2078.63705063 8 2.072106202656e+03 -1.225807529223e+04 4.423131291307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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) PT603476.400S 2022-03-18T23:09:38.000 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.816225 -0.058301 -0.069888 -0.127591 -0.204389 -0.187418 -0.049844 -0.316323 -0.362464 -0.214340 -0.229676 0.415030 -0.435932 -0.344662 -0.146520 -0.221364 -1.135705 0.611480 -0.744117 -0.183941 -0.102983 -0.088055 0.823147 0.116555 -0.240983 0.407993 0.525133 -0.615283 -0.243792 -0.261475 -0.272142 0.200956 0.202872 0.397708 0.173790 0.187897 0.191841 0.187239 0.180924 0.185481 0.179610 0.189255 0.190300 0.185777 0.487974 -0.00000 -89.10393 -24.73251 -24.73023 -24.72844 -19.19368 -19.17833 -19.17641 -19.15341 -19.15283 -19.14166 -19.12856 -14.37761 -14.37629 -14.36761 -14.33309 -14.32760 -10.44996 -10.34710 -10.33720 -10.31085 -10.29633 -10.29431 -10.28508 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0.03938 0.04224 0.04371 0.04800 0.04911 0.05292 0.05432 0.05554 0.05984 0.06460 0.06744 0.07098 0.07471 0.07676 0.08029 0.08250 0.08536 0.09040 0.09143 0.09834 0.10201 0.10339 0.10537 0.10938 0.11328 0.11528 0.11609 0.12008 0.12203 0.12720 0.12981 0.13191 0.13513 0.13639 0.13811 0.14481 0.14653 0.14924 0.15103 0.15138 0.15522 0.15792 0.15846 0.16042 0.16624 0.16920 0.16940 0.17324 0.17479 0.17630 0.18159 0.18281 0.18701 0.18879 0.18984 0.19488 0.19584 0.19789 0.20081 0.20196 0.20502 0.20884 0.21127 0.21660 0.21699 0.21826 0.22058 0.22419 0.22582 0.22718 0.23134 0.23421 0.23938 0.24041 0.24290 0.24482 0.24916 0.25273 0.25583 0.25952 0.26023 0.26156 0.26224 0.26605 0.27097 0.27365 0.27504 0.27644 0.27776 0.28043 0.28155 0.28678 0.28884 0.29225 0.29620 0.29777 0.29869 0.30370 0.30575 0.30704 0.31262 0.31594 0.31771 0.31862 0.32103 0.32275 0.32644 0.32802 0.33191 0.33547 0.33855 0.33925 0.34353 0.34583 0.34801 0.34948 0.35370 0.35442 0.35741 0.36134 0.36253 0.36412 0.36769 0.37198 0.37522 0.38080 0.38553 0.38587 0.39057 0.39634 0.39696 0.40395 0.40593 0.40965 0.41237 0.41564 0.42206 0.42679 0.42830 0.43267 0.43923 0.44018 0.44387 0.45100 0.45343 0.45758 0.46080 0.46301 0.46919 0.47174 0.47725 0.48473 0.48698 0.48880 0.49137 0.49766 0.50094 0.50743 0.51368 0.51615 0.51624 0.52400 0.52953 0.53291 0.53845 0.54231 0.54881 0.56318 0.56785 0.57034 0.58465 0.58719 0.59096 0.59233 0.60471 0.60799 0.61143 0.61953 0.62581 0.63139 0.63833 0.64422 0.64921 0.65198 0.65698 0.66278 0.66594 0.67056 0.67184 0.68111 0.68334 0.69071 0.69548 0.70254 0.70425 0.71669 0.72147 0.72362 0.72870 0.73445 0.73796 0.73940 0.74569 0.75175 0.75553 0.76478 0.76747 0.77082 0.77789 0.78518 0.78767 0.79387 0.79813 0.80350 0.81583 0.82331 0.82938 0.84440 0.84756 0.85781 0.86064 0.87449 0.87792 0.88517 0.89154 0.90117 0.91694 0.91820 0.92257 0.93338 0.93584 0.94440 0.94913 0.95284 0.96382 0.96581 0.97124 0.98294 0.98935 0.99240 1.00251 1.00935 1.01376 1.01482 1.02418 1.02904 1.03170 1.03670 1.04670 1.05276 1.05763 1.06340 1.06808 1.08112 1.08339 1.08730 1.10055 1.10169 1.10929 1.11245 1.11819 1.13063 1.13857 1.14414 1.15063 1.15608 1.16520 1.16780 1.17260 1.17649 1.17965 1.19126 1.20221 1.20567 1.20832 1.22174 1.23043 1.23471 1.24163 1.24553 1.24927 1.25655 1.26315 1.27240 1.27542 1.28454 1.29276 1.29975 1.30811 1.31937 1.32270 1.33627 1.34099 1.35030 1.35515 1.35975 1.36904 1.39172 1.39524 1.39861 1.40857 1.41545 1.42451 1.42793 1.43650 1.44230 1.44978 1.45460 1.46467 1.47329 1.48520 1.49174 1.50144 1.50633 1.51160 1.52094 1.52303 1.53058 1.53697 1.54330 1.54480 1.55164 1.55762 1.56124 1.56768 1.56934 1.57445 1.58906 1.59443 1.59907 1.60988 1.61307 1.62239 1.63256 1.63806 1.64168 1.65352 1.65896 1.66434 1.66977 1.67720 1.68290 1.68997 1.69466 1.70137 1.70728 1.71763 1.71868 1.72212 1.72723 1.73215 1.74607 1.75360 1.75666 1.77453 1.77792 1.78465 1.79757 1.80029 1.80907 1.81606 1.81901 1.82464 1.83574 1.83802 1.85928 1.86932 1.87945 1.90005 1.91140 1.91817 1.92407 1.92871 1.93671 1.94194 1.94742 1.96557 1.97807 1.98457 1.98989 1.99930 2.01622 2.02574 2.02906 2.03842 2.05033 2.07020 2.07267 2.07619 2.08185 2.08812 2.10103 2.11355 2.12211 2.12577 2.12905 2.13747 2.14389 2.16071 2.16319 2.17540 2.19843 2.20564 2.21973 2.22387 2.24334 2.26447 2.29181 2.32484 2.34552 2.36700 2.36990 2.37607 2.41505 2.43144 2.43678 2.44519 2.45017 2.45402 2.46220 2.48118 2.50286 2.50972 2.51764 2.52606 2.52766 2.52855 2.53926 2.54559 2.55497 2.55924 2.56726 2.57531 2.58035 2.59529 2.60955 2.62496 2.65735 2.66245 2.67312 2.67547 2.68242 2.69970 2.71113 2.72248 2.74174 2.75483 2.75821 2.76376 2.77245 2.78184 2.78577 2.79868 2.80241 2.80660 2.80802 2.81901 2.82121 2.83357 2.83519 2.83876 2.84641 2.85165 2.85296 2.87390 2.87873 2.88687 2.88997 2.89324 2.90902 2.91274 2.91707 2.93927 2.94771 2.95540 2.97188 2.97997 2.99250 2.99850 3.00989 3.01718 3.02423 3.02615 3.04619 3.04985 3.05768 3.06759 3.07528 3.09078 3.09622 3.11208 3.12522 3.13602 3.15218 3.17512 3.20415 3.21976 3.22247 3.23513 3.23759 3.26330 3.29053 3.29960 3.33666 3.34334 3.35609 3.36927 3.38162 3.41174 3.42992 3.45889 3.47541 3.49265 3.51394 3.53087 3.54280 3.57010 3.58217 3.59089 3.59489 3.63082 3.68874 3.70062 3.70401 3.72963 3.73983 3.74143 3.75995 3.76478 3.77813 3.78675 3.79401 3.79600 3.79815 3.81808 3.85195 3.87852 3.89296 3.90965 3.91928 3.93338 3.95484 3.96744 3.97726 3.98181 3.99982 4.00030 4.02701 4.03872 4.05504 4.07465 4.07758 4.10083 4.11132 4.16737 4.18510 4.19304 4.21260 4.28664 4.35745 4.40470 4.43487 4.56368 4.60136 4.66828 4.69457 4.74739 4.93795 4.94246 4.96109 5.01531 5.02063 5.03539 5.05018 5.05181 5.07830 5.10769 5.13223 5.15245 5.16972 5.17956 5.19467 5.21176 5.26812 5.28128 5.30727 5.35940 5.37845 5.39773 5.60667 5.76193 5.81884 5.82873 5.84184 6.32310 6.36957 6.39297 6.40654 6.42444 6.48379 6.49090 6.75769 6.76918 8.19257 17.40049 17.45008 17.52503 23.51997 23.65178 23.74050 23.82575 23.83730 23.89384 23.90193 23.92242 23.92431 23.93039 23.93125 23.96740 24.02709 24.10430 24.10871 35.52580 35.59216 35.65757 35.68793 35.72919 49.86523 49.88124 49.92788 49.94684 49.97571 49.99285 50.01438 66.75478 66.76784 66.82364 189.30749 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.489197 -0.069515 -0.038639 -0.115591 -0.171733 -0.194700 -0.067067 -0.318758 -0.386521 -0.210793 -0.212972 0.472957 -0.339686 -0.276014 -0.097116 -0.145304 -0.889303 0.455711 -0.281184 -0.039551 -0.374538 -0.258151 0.730250 0.220328 -0.325753 0.172013 0.327660 -0.410882 -0.237732 -0.251490 -0.276457 0.204969 0.207517 0.380021 0.176970 0.190041 0.193110 0.189812 0.185321 0.187666 0.182492 0.192807 0.194437 0.188088 0.448080 -0.00000 -1.38179534e+00 1.86103442e+00 1.95742309e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5122 4.7303 4.9753 7.7113 -168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339 9.7650 6.1713 -15.9363 7.5113 32.2303 -2.8339 -54.3413 78.9459 48.0802 16.6752 6.4342 27.9658 -57.4282 9.3723 24.4455 19.6789 -9840.8376 -3162.2563 -1884.5874 -734.2473 787.7239 96.9346 -4.4672 111.9463 -50.2701 -2317.6083 -2103.0950 -855.7938 -4.4237 70.1856 -25.1956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2078.6370506 3.713E-9 5.744E-6 -7.2534107,1.7753144,5.4780963,22.77166,-12.467704,0.1211054 C01 [X(C15H14F3N5O7S1)] 1.7869045 -2.4152265 -0.4218597 -0.000008017 -0.000002242 -0.000004884 -0.000002925 -0.000000687 0.000003525 0.000001801 -0.000002668 0.000000416 0.000003486 -0.000003672 -0.000006865 0.000002800 0.000004145 -0.000001314 0.000001344 -0.000008452 0.000005037 0.000001227 0.000004159 -0.000010927 0.000000427 0.000007807 -0.000006320 0.000002490 0.000001864 0.000002306 0.000004347 -0.000001493 0.000002421 -0.000005784 -0.000025180 -0.000000908 0.000009834 0.000006662 0.000004052 -0.000004687 0.000000415 -0.000013138 0.000002880 -0.000001055 -0.000001340 0.000000747 0.000002029 0.000000767 0.000007268 -0.000006318 -0.000003723 -0.000006034 -0.000000650 -0.000000750 -0.000000948 0.000001477 -0.000005609 0.000006360 0.000004552 -0.000007041 -0.000001525 0.000001720 -0.000009211 -0.000004018 0.000006546 -0.000009740 0.000000861 -0.000007302 0.000004585 -0.000010285 0.000016441 -0.000008766 -0.000001443 0.000003994 0.000024341 -0.000002063 -0.000003297 0.000008553 -0.000000265 0.000001199 0.000013796 0.000003471 0.000009083 0.000002202 -0.000003438 0.000000732 0.000001723 -0.000006815 -0.000003997 -0.000000499 0.000000385 0.000004992 0.000003483 0.000001005 0.000000482 0.000004385 -0.000000321 0.000003697 -0.000005511 -0.000000666 0.000004212 -0.000004649 0.000001396 0.000002086 0.000005373 0.000000351 -0.000002714 0.000002902 -0.000000926 -0.000004864 -0.000003868 0.000000215 -0.000000958 -0.000001009 -0.000001253 0.000000025 -0.000006168 0.000002051 0.000004724 0.000004131 0.000001549 0.000003491 0.000006005 0.000002389 0.000002846 0.000007364 -0.000002438 -0.000007563 0.000000633 -0.000001488 -0.000005996 -0.000000802 -0.000000672 -0.000006761 -0.000000672 0.000007326 -0.000003512 0.000005711 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8497,1.0454,1.3664;1.1504,-1.0349,-2.5992;1.8751,-1.6648,-.6525;1.1254,-3.1421,-2.0615;-3.0816,1.7782,1.094;-1.4959,.6948,2.7419;-4.1938,-.7952,1.9662;-5.3233,-1.0897,.033;-1.3532,2.442,-1.2807;5.3148,1.1657,-1.6469;3.2717,.4135,2.4912;-.6191,-.6941,-.1944;-.5241,1.9162,.8084;.8956,2.3272,-1.0164;3.1019,1.7725,-1.3417;2.0857,1.4173,.7817;-1.8105,-.4675,.3131;-2.9407,-1.2476,.0501;-.4725,-1.7279,-1.0199;-2.7744,-2.3019,-.8475;-1.5209,-2.5568,-1.395;-4.2882,-1.0271,.6626;.9262,-1.8993,-1.5793;-.3975,2.2299,-.5488;2.0816,1.8089,-.4889;4.2334,1.2473,-.8578;3.2213,.8693,1.2329;4.3572,.7609,.4423;-5.4248,-.4774,2.6707;5.222,1.6391,-3.0106;2.0634,.465,3.2893;-3.6236,-2.9241,-1.1006;-1.3707,-3.3741,-2.0868;.9459,2.5862,-1.9956;5.274,.3232,.808;-5.122,-.2864,3.6966;-5.8794,.409,2.2283;-6.1081,-1.3248,2.6191;4.4692,1.0747,-3.5621;6.2087,1.4637,-3.4339;4.9863,2.7036,-3.033;1.735,1.4961,3.4238;1.2747,-.1263,2.823;2.3428,.0316,4.2469;.3707,1.6111,1.2408; Gaussian 16 GINC-DEPAZ24 APULGAR Optimization flupyrsulfuron_methyl_Na CONF6 water EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8497,1.0454,1.3664;1.1504,-1.0349,-2.5992;1.8751,-1.6648,-.6525;1.1254,-3.1421,-2.0615;-3.0816,1.7782,1.094;-1.4959,.6948,2.7419;-4.1938,-.7952,1.9662;-5.3233,-1.0897,.033;-1.3532,2.442,-1.2807;5.3148,1.1657,-1.6469;3.2717,.4135,2.4912;-.6191,-.6941,-.1944;-.5241,1.9162,.8084;.8956,2.3272,-1.0164;3.1019,1.7725,-1.3417;2.0857,1.4173,.7817;-1.8105,-.4675,.3131;-2.9407,-1.2476,.0501;-.4725,-1.7279,-1.0199;-2.7744,-2.3019,-.8475;-1.5209,-2.5568,-1.395;-4.2882,-1.0271,.6626;.9262,-1.8993,-1.5793;-.3975,2.2299,-.5488;2.0816,1.8089,-.4889;4.2334,1.2473,-.8578;3.2213,.8693,1.2329;4.3572,.7609,.4423;-5.4248,-.4774,2.6707;5.222,1.6391,-3.0106;2.0634,.465,3.2893;-3.6236,-2.9241,-1.1006;-1.3707,-3.3741,-2.0868;.9459,2.5862,-1.9956;5.274,.3232,.808;-5.122,-.2864,3.6966;-5.8794,.409,2.2283;-6.1081,-1.3248,2.6191;4.4692,1.0747,-3.5621;6.2087,1.4637,-3.4339;4.9863,2.7036,-3.033;1.735,1.4961,3.4238;1.2747,-.1263,2.823;2.3428,.0316,4.2469;.3707,1.6111,1.2408; Optimization flupyrsulfuron_methyl_Na CONF6 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 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/2_grupo/sulfonylurea/flupyrsulfuron_methyl_Na/water/CONF6/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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4591 1.463 1.6813 1.8438 1.3556 1.347 1.3479 1.3275 1.4534 1.2132 1.2223 1.3411 1.4466 1.3393 1.449 1.3147 1.3311 1.3986 1.0396 1.3785 1.3976 1.0141 1.3303 1.338 1.3296 1.3392 1.3983 1.3947 1.4965 1.3881 1.5161 1.3914 1.0827 1.0812 1.3936 1.3882 1.0797 1.0866 1.09 1.0898 1.0906 1.0879 1.0905 1.0905 1.0904 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.0045 110.0981 108.871 104.2131 109.5885 102.629 116.9994 118.8846 118.2987 118.2373 120.6311 112.8656 113.0515 129.9247 113.0849 114.6457 115.3118 116.4285 112.4102 123.2316 124.3138 116.5131 124.6562 118.8305 123.2417 114.7207 121.9789 119.9485 119.4267 120.6193 117.691 121.2817 121.0272 125.4052 111.3237 123.2481 106.8682 107.1168 110.9838 107.6088 112.1118 111.872 123.3148 121.199 115.4593 114.7768 118.1971 127.025 119.5348 117.131 123.3328 119.1854 118.5408 122.2731 115.5546 122.1994 122.2449 105.0734 109.5324 109.7586 110.8836 110.8602 110.5864 110.5862 104.82 110.6482 110.2401 110.2222 110.2079 110.6542 110.3827 104.8677 110.3434 110.2121 110.2588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -60.9458 161.0179 169.114 31.0778 54.8353 -83.2009 138.6162 -39.0528 -88.3386 93.9923 21.9535 -155.7155 -5.5987 176.1051 -177.7262 -58.5656 63.0259 -0.5912 178.9836 -60.9959 -179.789 61.4245 3.4782 -176.8163 -62.1885 60.2504 178.9896 -177.2446 0.3948 1.6005 178.8591 32.3243 -149.5466 170.2896 -11.5812 -161.2995 20.5282 0.1041 -178.0681 163.0526 -17.2984 1.8829 -178.4681 -178.4019 1.9856 179.8186 0.2714 177.0013 -3.3979 -177.7283 2.5777 175.1854 -4.9773 -2.2054 177.6319 2.0804 -178.7716 -177.7668 1.3812 -44.5117 137.1488 135.3221 -43.0174 -1.6149 178.5089 -178.679 1.4447 -79.1134 40.3116 161.3065 98.1836 -142.3914 -21.3965 -0.3341 179.5425 -179.4718 0.4048 179.6029 -0.761 -0.8399 178.7963 179.642 0.006 -0.6621 179.7019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00298 0.00324 0.00454 0.00523 0.00550 0.00745 0.00965 0.01008 0.01200 0.01273 0.01442 0.01634 0.01660 0.01798 0.01945 0.02058 0.02092 0.02151 0.02216 0.02349 0.02394 0.02457 0.02808 0.03129 0.03350 0.04433 0.04710 0.05035 0.06376 0.06859 0.08096 0.08128 0.08180 0.08237 0.08348 0.08361 0.08412 0.10125 0.10573 0.11131 0.11214 0.11274 0.11421 0.12117 0.12384 0.12457 0.12461 0.12588 0.12784 0.13907 0.15327 0.15839 0.16958 0.17937 0.18401 0.18406 0.18617 0.18678 0.18743 0.18775 0.18847 0.19289 0.19404 0.19781 0.20776 0.21374 0.21533 0.21904 0.22357 0.22945 0.23041 0.23145 0.23184 0.23493 0.24192 0.24615 0.24905 0.24984 0.26816 0.27613 0.29905 0.31362 0.32001 0.32417 0.32466 0.32487 0.32998 0.33932 0.33981 0.34125 0.34212 0.34396 0.34477 0.34543 0.34845 0.34885 0.35479 0.35591 0.35644 0.35819 0.36406 0.36581 0.36920 0.37933 0.38048 0.39303 0.40805 0.42366 0.43475 0.45388 0.45563 0.45747 0.45946 0.48068 0.48360 0.50931 0.51438 0.52113 0.54931 0.55536 0.56233 0.57758 0.58782 0.61992 0.72002 0.78025 0.81356 1.16704 Angle between quadratic step and forces= 69.35 degrees. 1 2 0.00042690 0.00000017 0.00000010 0.00000000 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75723 2.76467 3.17721 3.48434 2.56178 2.54540 2.54717 2.50854 2.74654 2.29257 2.30978 2.53439 2.73360 2.53088 2.73814 2.48438 2.51533 2.64306 1.96451 2.60506 2.64117 1.91640 2.51384 2.52846 2.51267 2.53076 2.64240 2.63551 2.82791 2.62322 2.86500 2.62927 2.04609 2.04322 2.63354 2.62323 2.04040 2.05330 2.05980 2.05950 2.06091 2.05586 2.06079 2.06080 2.06061 2.05533 2.09447 1.92157 1.90016 1.81886 1.91268 1.79121 2.04203 2.07493 2.06470 2.06363 2.10541 1.96988 1.97312 2.26761 1.97370 2.00095 2.01257 2.03206 1.96193 2.15080 2.16969 2.03354 2.17566 2.07398 2.15097 2.00225 2.12893 2.09350 2.08439 2.10520 2.05410 2.11677 2.11232 2.18873 1.94297 2.15108 1.86520 1.86954 1.93703 1.87813 1.95672 1.95253 2.15225 2.11532 2.01514 2.00323 2.06293 2.21700 2.08628 2.04432 2.15256 2.08018 2.06893 2.13407 2.01681 2.13278 2.13358 1.83388 1.91170 1.91565 1.93528 1.93488 1.93010 1.93009 1.82945 1.93118 1.92405 1.92374 1.92349 1.93128 1.92654 1.83029 1.92586 1.92356 1.92438 -1.06371 2.81029 2.95160 0.54241 0.95706 -1.45213 2.41931 -0.68160 -1.54180 1.64048 0.38316 -2.71775 -0.09772 3.07361 -3.10191 -1.02216 1.10001 -0.01032 3.12385 -1.06458 -3.13791 1.07206 0.06071 -3.08603 -1.08539 1.05157 3.12396 -3.09350 0.00689 0.02793 3.12168 0.56417 -2.61008 2.97212 -0.20213 -2.81521 0.35829 0.00182 -3.10788 2.84581 -0.30191 0.03286 -3.11486 -3.11370 0.03466 3.13843 0.00474 3.08926 -0.05930 -3.10194 0.04499 3.05756 -0.08687 -0.03849 3.10026 0.03631 -3.12015 -3.10262 0.02411 -0.77688 2.39370 2.36182 -0.75080 -0.02819 3.11557 -3.11854 0.02522 -1.38079 0.70357 2.81533 1.71363 -2.48520 -0.37344 -0.00583 3.13361 -3.13237 0.00707 3.13466 -0.01328 -0.01466 3.12058 3.13534 0.00010 -0.01156 3.13639 0.00000 0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00000 0.00003 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00009 -0.00001 0.00007 0.00002 0.00010 0.00013 0.00014 0.00017 0.00018 0.00016 0.00018 0.00019 0.00011 -0.00057 -0.00058 -0.00058 0.00009 0.00008 -0.00005 -0.00005 -0.00005 -0.00095 -0.00084 0.00082 0.00079 0.00080 0.00007 0.00006 -0.00003 -0.00004 -0.00001 0.00006 -0.00007 -0.00000 -0.00021 -0.00028 0.00008 0.00002 0.00045 0.00046 0.00015 0.00016 -0.00009 -0.00010 0.00004 0.00005 0.00004 0.00005 0.00017 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 -0.00005 -0.00021 -0.00029 -0.00022 -0.00029 -0.00003 0.00006 -0.00001 0.00007 -0.00015 -0.00013 -0.00015 -0.00016 -0.00014 -0.00017 0.00005 -0.00003 0.00008 -0.00000 0.00005 0.00005 0.00004 0.00004 -0.00021 -0.00021 -0.00010 -0.00009 -0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00000 0.00003 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00009 -0.00001 0.00007 0.00002 0.00010 0.00013 0.00014 0.00017 0.00018 0.00016 0.00018 0.00019 0.00011 -0.00057 -0.00058 -0.00058 0.00009 0.00008 -0.00005 -0.00005 -0.00005 -0.00095 -0.00084 0.00082 0.00079 0.00080 0.00007 0.00006 -0.00003 -0.00004 -0.00001 0.00006 -0.00007 -0.00000 -0.00021 -0.00028 0.00008 0.00002 0.00045 0.00046 0.00015 0.00016 -0.00009 -0.00010 0.00004 0.00005 0.00004 0.00005 0.00017 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 -0.00005 -0.00021 -0.00029 -0.00022 -0.00029 -0.00003 0.00006 -0.00001 0.00007 -0.00015 -0.00013 -0.00015 -0.00016 -0.00014 -0.00017 0.00005 -0.00003 0.00008 -0.00000 0.00005 0.00005 0.00004 0.00004 -0.00021 -0.00021 -0.00010 -0.00009 2.75722 2.76467 3.17723 3.48431 2.56175 2.54541 2.54720 2.50853 2.74656 2.29257 2.30979 2.53440 2.73361 2.53089 2.73814 2.48439 2.51534 2.64302 1.96454 2.60506 2.64116 1.91639 2.51384 2.52847 2.51266 2.53075 2.64238 2.63551 2.82791 2.62323 2.86498 2.62927 2.04609 2.04321 2.63353 2.62322 2.04040 2.05329 2.05980 2.05949 2.06091 2.05586 2.06079 2.06080 2.06062 2.05533 2.09449 1.92155 1.90019 1.81888 1.91266 1.79117 2.04203 2.07490 2.06469 2.06360 2.10536 1.96989 1.97310 2.26765 1.97372 2.00097 2.01256 2.03209 1.96190 2.15080 2.16971 2.03354 2.17561 2.07403 2.15098 2.00226 2.12892 2.09348 2.08440 2.10521 2.05411 2.11675 2.11232 2.18874 1.94296 2.15108 1.86522 1.86954 1.93703 1.87810 1.95672 1.95255 2.15226 2.11529 2.01517 2.00324 2.06293 2.21699 2.08626 2.04432 2.15258 2.08017 2.06894 2.13406 2.01680 2.13278 2.13358 1.83387 1.91168 1.91566 1.93529 1.93488 1.93010 1.93009 1.82945 1.93117 1.92406 1.92374 1.92350 1.93129 1.92653 1.83028 1.92584 1.92357 1.92439 -1.06370 2.81038 2.95158 0.54248 0.95708 -1.45203 2.41944 -0.68146 -1.54163 1.64066 0.38333 -2.71757 -0.09753 3.07372 -3.10248 -1.02275 1.09943 -0.01023 3.12394 -1.06463 -3.13796 1.07200 0.05976 -3.08686 -1.08458 1.05236 3.12476 -3.09343 0.00695 0.02791 3.12164 0.56416 -2.61002 2.97204 -0.20213 -2.81542 0.35801 0.00190 -3.10786 2.84626 -0.30145 0.03302 -3.11469 -3.11379 0.03456 3.13846 0.00479 3.08929 -0.05926 -3.10177 0.04505 3.05751 -0.08693 -0.03853 3.10022 0.03629 -3.12020 -3.10263 0.02406 -0.77709 2.39341 2.36160 -0.75108 -0.02821 3.11563 -3.11855 0.02529 -1.38094 0.70344 2.81517 1.71346 -2.48534 -0.37361 -0.00578 3.13357 -3.13229 0.00706 3.13472 -0.01323 -0.01462 3.12062 3.13513 -0.00010 -0.01165 3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001672 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.044491e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4591 1.463 1.6813 1.8438 1.3556 1.347 1.3479 1.3275 1.4534 1.2132 1.2223 1.3411 1.4466 1.3393 1.449 1.3147 1.3311 1.3986 1.0396 1.3785 1.3976 1.0141 1.3303 1.338 1.3296 1.3392 1.3983 1.3947 1.4965 1.3881 1.5161 1.3914 1.0827 1.0812 1.3936 1.3882 1.0797 1.0866 1.09 1.0898 1.0906 1.0879 1.0905 1.0905 1.0904 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.0045 110.0981 108.871 104.2131 109.5885 102.629 116.9994 118.8846 118.2987 118.2373 120.6311 112.8656 113.0515 129.9247 113.0849 114.6457 115.3118 116.4285 112.4102 123.2316 124.3138 116.5131 124.6562 118.8305 123.2417 114.7207 121.9789 119.9485 119.4267 120.6193 117.691 121.2817 121.0272 125.4052 111.3237 123.2481 106.8682 107.1168 110.9838 107.6088 112.1118 111.872 123.3148 121.199 115.4593 114.7768 118.1971 127.025 119.5348 117.131 123.3328 119.1854 118.5408 122.2731 115.5546 122.1994 122.2449 105.0734 109.5324 109.7586 110.8836 110.8602 110.5864 110.5862 104.82 110.6482 110.2401 110.2222 110.2079 110.6542 110.3827 104.8677 110.3434 110.2121 110.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 -60.9458 161.0179 169.114 31.0778 54.8353 -83.2009 138.6162 -39.0528 -88.3386 93.9923 21.9535 -155.7155 -5.5987 176.1051 -177.7262 -58.5656 63.0259 -0.5912 178.9836 -60.9959 -179.789 61.4245 3.4782 -176.8163 -62.1885 60.2504 178.9896 -177.2446 0.3948 1.6005 178.8591 32.3243 -149.5466 170.2896 -11.5812 -161.2995 20.5282 0.1041 -178.0681 163.0526 -17.2984 1.8829 -178.4681 -178.4019 1.9856 179.8186 0.2714 177.0013 -3.3979 -177.7283 2.5777 175.1854 -4.9773 -2.2054 177.6319 2.0804 -178.7716 -177.7668 1.3812 -44.5117 137.1488 135.3221 -43.0174 -1.6149 178.5089 -178.679 1.4447 -79.1134 40.3116 161.3065 98.1836 -142.3914 -21.3965 -0.3341 179.5425 -179.4718 0.4048 179.6029 -0.761 -0.8399 178.7963 179.642 0.006 -0.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3684.2402492032 45 45 45 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 -0.0571464150 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.390170 0.000000 5.029445 2.170662 0.000000 6.175473 2.174903 2.174778 0.000000 1.459061 6.282000 6.282846 7.201786 0.000000 1.462998 6.206652 5.334188 6.683222 2.530635 0.000000 3.040197 7.032885 6.666783 7.072790 2.936038 3.178139 0.000000 4.289887 6.988597 7.253831 7.084116 3.791619 5.017193 2.258317 0.000000 3.033799 4.482747 5.261418 6.159149 3.011224 4.388051 5.393652 5.473686 0.000000 7.773268 4.805383 4.564235 6.023321 8.853663 8.115977 10.359229 11.003567 6.798860 0.000000 5.281375 5.701728 4.019000 6.162406 6.646739 4.782444 7.580910 9.065125 6.303288 4.675892 0.000000 2.641280 3.005033 2.715365 3.538614 3.719751 3.364523 4.178204 4.726312 3.399120 6.385885 4.855648 0.000000 1.681309 4.808801 4.551284 6.045115 2.577128 2.484964 4.707375 5.715744 2.308268 6.378404 4.415657 2.797926 0.000000 3.854491 3.724795 4.126552 5.573035 4.535806 4.744399 6.674425 7.173009 2.267159 4.612565 4.648805 3.478275 2.348241 0.000000 5.690391 3.642961 3.714199 5.345849 6.645970 6.243203 8.412099 9.003718 4.505524 2.314750 4.070241 4.609368 4.217990 2.298127 0.000000 3.995924 4.280027 3.405980 5.458384 5.189334 4.146378 6.762455 7.857461 4.138792 4.048250 2.310077 3.567462 2.657206 2.340424 2.380707 0.000000 1.843835 4.191723 3.993697 4.627270 2.696081 2.710877 2.918980 3.578522 3.348836 7.568255 5.598945 1.314675 2.753562 4.111089 5.646919 4.353415 0.000000 2.860214 4.878700 4.884689 4.957964 3.203931 3.620243 2.333732 2.387871 4.231397 8.766853 6.878365 2.399209 4.052756 5.351117 6.897239 5.736028 1.398297 0.000000 3.909275 2.368182 2.377023 2.374441 4.854830 4.590026 4.861619 5.004636 4.269887 6.500688 5.561667 1.331057 4.077386 4.279726 5.013278 4.436512 2.270667 2.732755 0.000000 4.118385 4.480832 4.696979 4.169857 4.528986 4.847550 3.493152 2.956654 4.971185 8.837323 7.421237 2.767105 5.059502 5.909878 7.167718 6.333040 2.375160 1.394653 2.378627 0.000000 4.550755 3.301895 3.588864 2.790996 5.236766 5.261898 4.641710 4.318529 5.002971 7.787670 6.847901 2.392568 5.084943 5.462339 6.333771 5.791320 2.714199 2.412125 1.388147 1.391351 0.000000 3.276749 6.341759 6.334251 6.418787 3.084126 3.884011 1.327464 1.213175 4.942221 10.117298 7.910176 3.782565 4.780474 6.398629 8.152849 6.827599 2.564069 1.496465 4.228675 2.489438 3.772481 0.000000 5.005333 1.355636 1.346968 1.347904 6.060771 5.591807 6.324873 6.504690 4.912358 5.353373 5.236274 2.399602 4.728854 4.263934 4.274593 4.232994 3.622224 4.246495 1.516093 3.793648 2.540604 5.742521 0.000000 2.679422 4.154390 4.510461 5.784943 3.179152 3.793638 5.466993 5.968386 1.222285 5.913444 5.099390 2.953669 1.398649 1.378537 3.617196 2.932067 3.164648 4.349628 3.986433 5.126002 4.989044 5.216557 4.456889 0.000000 4.413608 3.661644 3.483724 5.282037 5.400504 4.947561 7.224278 7.969160 3.581239 3.494007 3.499254 3.693991 2.912750 1.397649 1.330265 1.329649 4.579694 5.903959 4.394839 6.372459 5.732267 7.067066 4.034165 2.515321 0.000000 6.480104 4.212586 3.752906 5.511409 7.589552 6.788858 9.119514 9.878596 5.728529 1.341141 3.582748 5.268398 5.085028 3.511748 1.338004 2.707320 6.390643 7.649669 5.569911 7.855344 6.918992 8.950011 4.621605 4.744115 2.254291 0.000000 5.075843 4.753879 3.433436 5.597919 6.369690 4.955824 7.634992 8.848100 5.451400 3.572584 1.339286 4.385230 3.912114 3.548789 2.731019 1.339222 5.286966 6.622025 5.046267 7.094575 6.413476 7.766265 4.565143 4.256964 2.268609 2.353321 0.000000 6.281742 4.770611 3.639108 5.652103 7.536306 6.289012 8.824049 9.864316 6.197029 2.333549 2.344606 5.223574 5.029505 4.069870 2.404507 2.388677 6.290125 7.579411 5.626530 7.867870 6.995329 8.831105 4.789006 5.074210 2.672818 1.393608 1.388152 0.000000 4.098951 8.444828 8.108102 8.508704 3.614427 4.100593 1.453408 2.709766 6.380780 11.690972 8.743767 5.599116 5.763163 7.836288 9.688412 7.972766 4.315209 3.691985 6.301513 4.767696 6.007781 2.371989 7.772903 6.554925 8.459055 10.426169 8.867677 10.108684 0.000000 8.337796 4.888471 5.261021 6.367334 9.263756 8.894596 10.924851 11.309882 6.846142 1.446561 5.964575 6.891512 6.904993 4.813314 2.701442 4.926193 8.058574 9.183203 6.908461 9.173475 8.104498 10.537779 5.746541 6.163493 4.031109 2.401137 4.754214 3.666298 12.251925 0.000000 4.398506 6.144711 4.484308 6.520840 5.745890 3.608474 6.518558 8.220986 6.038749 5.952164 1.448962 4.547033 3.867322 4.834311 4.922810 2.682391 4.973314 6.202134 5.459737 6.940658 6.627281 7.033416 5.530421 4.888934 4.010163 4.745451 2.394390 3.668040 7.572527 7.144519 0.000000 4.998995 5.348453 5.658833 4.850112 5.217480 5.691098 3.776633 2.745713 5.829441 9.844784 8.460801 3.849821 6.056391 6.928696 8.206627 7.415325 3.364681 2.145042 3.371468 1.082746 2.154714 2.673812 4.688272 6.105350 7.438069 8.899005 8.166271 8.924818 4.842851 10.134843 7.943495 0.000000 5.628996 3.477077 3.938735 2.506915 6.292145 6.315666 5.572053 5.033399 5.871695 8.093100 7.540175 3.365717 6.089803 6.227884 6.859021 6.567476 3.794901 3.399040 2.157468 2.157714 1.081223 4.645376 2.776337 5.892066 6.429191 7.367023 7.078999 7.503447 6.889107 8.333548 7.445330 2.500152 0.000000 4.635933 3.676711 4.553940 5.731470 5.139976 5.655447 7.317547 7.545238 2.411955 4.607213 5.501021 4.056300 3.236041 1.014114 2.395431 3.221646 4.717282 5.829987 4.644915 6.249187 5.735552 6.893294 4.504767 2.006262 2.040578 3.727587 4.306788 4.572955 8.470232 4.495779 5.803295 7.214176 6.395247 0.000000 7.181952 5.518815 4.199716 6.119880 8.486202 7.050537 9.603772 10.719167 7.264392 2.595731 2.617402 6.063692 6.012966 5.149260 3.382230 3.370899 7.145625 8.397844 6.369497 8.626021 7.701846 9.658186 5.435226 6.135350 3.752448 2.170624 2.166142 1.079735 10.889170 4.039320 4.060174 9.662038 8.136378 5.631481 0.000000 4.232194 8.918490 8.353034 8.963210 3.898600 3.875855 2.028391 3.756054 6.813330 11.814682 8.508560 5.965048 5.859487 8.078006 9.861811 7.959229 4.737745 4.356381 6.777949 5.497447 6.636718 3.232463 8.186307 6.831886 8.590688 10.517488 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9622,-1.4629,-.3327;-1.5048,2.6592,-.5389;-1.607,1.6416,1.3757;-.978,3.7214,1.2843;2.9407,-1.6971,-1.3893;2.0242,-2.2375,.9068;4.6681,-.4918,.6561;5.3222,1.1761,-.7188;.5933,-.5384,-2.8774;-5.6284,.21,-.2402;-2.5327,-2.1447,2.3551;.7122,.79,.2491;.4082,-1.7368,-.9133;-1.4654,-.7837,-1.9599;-3.5508,-.2973,-1.1258;-1.9984,-1.5287,.1938;1.9326,.3375,.0643;3.0829,1.1313,.1091;.5519,2.0897,.4876;2.8896,2.4961,.3213;1.6052,2.9933,.5187;4.4789,.6163,-.05;-.8886,2.5294,.6615;-.1007,-.9784,-1.9726;-2.3753,-.8788,-.9033;-4.4182,-.3529,-.1086;-2.8738,-1.5452,1.2072;-4.1315,-.9659,1.1096;5.9585,-1.1471,.5225;-5.958,.8762,-1.4812;-1.1941,-2.6859,2.4761;3.7466,3.1574,.3444;1.436,4.047,.692;-1.7992,-.2565,-2.7593;-4.8387,-.9836,1.9253;5.888,-2.0385,1.1398;6.1272,-1.4101,-.5218;6.7464,-.4864,.8834;-5.2763,1.7079,-1.6627;-6.9716,1.2446,-1.3386;-5.9262,.174,-2.3149;-1.0295,-3.4733,1.7397;-.4526,-1.8952,2.3578;-1.1491,-3.097,3.4821;-.2849,-1.8926,-.1544; 0.2398212 0.0988495 0.0865596 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= 774 RedAO= T EigKep= 1.45D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.63D-07 NBFU= 772 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= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63705063273 -2078.63705063 1 2.072106203986e+03 -1.225807529778e+04 4.423131295533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.11D+02 5.31D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 7.04D+01 1.43D+00. 135 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 5.71D-01 7.91D-02. 135 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 3.74D-03 6.49D-03. 135 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 1.61D-05 2.01D-04. 125 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 3.14D-08 1.02D-05. 78 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 5.13D-11 4.73D-07. 5 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 8.06D-14 2.56D-08. 1 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.34D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 884 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.921 -39.259 341.161 -23.249 -29.468 324.877 449.654 -33.597 361.602 -32.602 -35.453 354.030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT202331.600S 2022-03-19T01:30:23.000 -89.10393 -24.73251 -24.73023 -24.72844 -19.19368 -19.17833 -19.17641 -19.15341 -19.15283 -19.14166 -19.12856 -14.37761 -14.37629 -14.36761 -14.33309 -14.32760 -10.44996 -10.34710 -10.33720 -10.31085 -10.29633 -10.29431 -10.28508 -10.26868 -10.24464 -10.22962 -10.22500 -10.22311 -10.21984 -10.21896 -10.18389 -8.16506 -6.12811 -6.12732 -6.12601 -1.33741 -1.25077 -1.24654 -1.15923 -1.13691 -1.10316 -1.09652 -1.09433 -1.05059 -1.04681 -1.02657 -1.01348 -0.96351 -0.93764 -0.90897 -0.86094 -0.84360 -0.80950 -0.76809 -0.74876 -0.74236 -0.72760 -0.70881 -0.69898 -0.68039 -0.67713 -0.64313 -0.62644 -0.61610 -0.61562 -0.60469 -0.60224 -0.58744 -0.57914 -0.56776 -0.56048 -0.54342 -0.53079 -0.52753 -0.51928 -0.50821 -0.50439 -0.50125 -0.49845 -0.49498 -0.49138 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2.68242 2.69970 2.71113 2.72248 2.74174 2.75483 2.75821 2.76376 2.77245 2.78184 2.78577 2.79868 2.80241 2.80660 2.80802 2.81901 2.82121 2.83357 2.83519 2.83876 2.84641 2.85165 2.85296 2.87390 2.87873 2.88687 2.88997 2.89324 2.90902 2.91274 2.91707 2.93927 2.94771 2.95540 2.97188 2.97997 2.99250 2.99850 3.00989 3.01718 3.02423 3.02615 3.04619 3.04985 3.05768 3.06759 3.07528 3.09078 3.09622 3.11208 3.12522 3.13602 3.15218 3.17512 3.20415 3.21976 3.22247 3.23513 3.23759 3.26330 3.29053 3.29960 3.33666 3.34334 3.35609 3.36927 3.38162 3.41174 3.42992 3.45889 3.47541 3.49265 3.51394 3.53087 3.54280 3.57010 3.58217 3.59089 3.59489 3.63082 3.68874 3.70062 3.70401 3.72963 3.73983 3.74143 3.75995 3.76478 3.77813 3.78675 3.79401 3.79600 3.79815 3.81808 3.85195 3.87852 3.89296 3.90965 3.91928 3.93338 3.95484 3.96744 3.97726 3.98181 3.99982 4.00030 4.02701 4.03872 4.05504 4.07465 4.07758 4.10083 4.11132 4.16737 4.18510 4.19304 4.21260 4.28664 4.35745 4.40470 4.43487 4.56368 4.60136 4.66828 4.69457 4.74739 4.93795 4.94246 4.96109 5.01531 5.02063 5.03539 5.05018 5.05181 5.07830 5.10769 5.13223 5.15245 5.16972 5.17956 5.19467 5.21176 5.26812 5.28128 5.30727 5.35940 5.37845 5.39773 5.60667 5.76193 5.81884 5.82873 5.84184 6.32310 6.36957 6.39297 6.40654 6.42444 6.48379 6.49090 6.75769 6.76918 8.19257 17.40049 17.45008 17.52503 23.51997 23.65178 23.74050 23.82575 23.83730 23.89384 23.90193 23.92242 23.92431 23.93039 23.93125 23.96740 24.02709 24.10430 24.10871 35.52580 35.59216 35.65757 35.68793 35.72919 49.86523 49.88124 49.92788 49.94684 49.97571 49.99285 50.01438 66.75478 66.76784 66.82364 189.30749 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.489196 -0.069515 -0.038639 -0.115591 -0.171733 -0.194700 -0.067067 -0.318758 -0.386521 -0.210793 -0.212972 0.472957 -0.339686 -0.276014 -0.097116 -0.145303 -0.889303 0.455711 -0.281184 -0.039551 -0.374538 -0.258151 0.730250 0.220328 -0.325753 0.172013 0.327660 -0.410882 -0.237732 -0.251490 -0.276457 0.204969 0.207517 0.380021 0.176970 0.190041 0.193110 0.189812 0.185321 0.187666 0.182492 0.192807 0.194437 0.188089 0.448080 -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 23 24 25 26 27 28 29 30 31 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C 0.489196 -0.069515 -0.038639 -0.115591 -0.171733 -0.194700 -0.067067 -0.318758 -0.386521 -0.210793 -0.212972 0.472957 0.108393 0.104008 -0.097116 -0.145303 -0.889303 0.455711 -0.281184 0.165418 -0.167021 -0.258151 0.730250 0.220328 -0.325753 0.172013 0.327660 -0.233912 0.335231 0.303989 0.298875 -0.00000 -1.38179510e+00 1.86103470e+00 1.95742300e+00 4.41920651e+02 -3.92591046e+01 3.41161296e+02 -2.32485949e+01 -2.94683233e+01 3.24876541e+02 -0.0008 0.0002 0.0012 4.0318 9.0868 10.8932 20.0728 24.9423 26.8284 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9611 24.9304 26.6767 39.5211 50.2225 56.5653 61.0065 70.5315 75.8169 90.2261 93.8982 106.6837 122.6435 124.4553 144.8197 159.3035 162.4213 182.3402 192.9406 202.7477 214.8557 225.5199 232.3372 235.8201 246.0959 259.8133 261.5721 271.6397 276.2732 310.5971 328.5128 341.2108 343.1938 367.2437 376.2794 414.0606 429.2637 436.2517 454.9445 498.5949 517.1104 522.9031 541.2464 558.7865 588.3846 598.8935 625.1173 627.3847 671.8880 674.5012 692.3297 697.2258 704.8546 713.1770 727.5510 755.5050 774.5606 786.6580 791.3608 802.3794 807.3874 825.7634 858.9346 884.0428 902.1634 931.4840 950.7057 981.1144 1006.7796 1014.3876 1015.6396 1063.7645 1072.0145 1075.2887 1096.7077 1099.2346 1110.3016 1123.9341 1160.2482 1166.0523 1166.8065 1170.2126 1172.2774 1178.1981 1205.3691 1215.7244 1216.8883 1250.5011 1271.5918 1293.7363 1305.5818 1327.6678 1356.4310 1368.9834 1374.3673 1389.0172 1434.5142 1464.7154 1469.7116 1472.3747 1472.5014 1475.0275 1478.3468 1480.7010 1480.8850 1488.9925 1495.8514 1505.4124 1523.5314 1584.6373 1596.4561 1625.5000 1632.0608 1694.6646 1714.5154 3053.6048 3055.6192 3062.6152 3110.7900 3134.6927 3139.3065 3148.2080 3161.0749 3164.4669 3180.4809 3212.6279 3229.0008 3235.4401 3577.3319 9.0023 6.4806 6.8961 15.5064 5.5378 6.5134 10.4470 4.5157 3.0684 7.3279 8.2218 9.3186 4.2760 5.7443 2.2530 1.6683 5.7053 4.9236 1.3712 4.8254 2.4400 7.4037 2.9851 7.9105 6.2844 5.0462 8.4827 2.1792 5.9323 5.7501 6.4879 6.9920 7.6785 5.7694 8.2603 8.6383 7.5974 5.2540 10.0605 7.7752 7.0471 11.1369 11.0552 11.0334 5.8122 2.1588 2.8557 4.0573 6.8727 8.1795 3.4356 4.1581 10.2140 6.1155 5.0852 5.5158 4.6435 3.7313 3.7392 5.7240 6.8719 2.6779 5.2125 1.6782 3.7097 3.1828 7.5645 6.1214 7.6560 9.0287 1.4110 9.8682 7.2721 2.8545 8.5753 6.0047 3.5348 11.2560 1.8058 1.2841 1.2652 1.2947 2.1961 1.8159 1.5739 1.7006 1.5680 5.8592 5.5613 9.2011 2.8379 9.5122 6.8200 3.9291 2.3753 4.0046 2.6982 1.2312 1.0603 1.0461 1.4099 1.0443 1.2213 1.0524 1.0574 1.2679 3.1824 2.1000 1.8472 9.5678 6.4419 5.9318 7.5199 6.1158 11.4262 1.0295 1.0293 1.0291 1.0810 1.1089 1.1087 1.1094 1.1068 1.1071 1.1078 1.0921 1.0964 1.0951 1.0777 0.0021 0.0024 0.0029 0.0143 0.0082 0.0123 0.0229 0.0132 0.0104 0.0351 0.0427 0.0625 0.0379 0.0524 0.0278 0.0249 0.0887 0.0965 0.0301 0.1169 0.0664 0.2219 0.0949 0.2592 0.2242 0.2007 0.3420 0.0947 0.2668 0.3268 0.4125 0.4796 0.5329 0.4584 0.6891 0.8726 0.8248 0.5891 1.2268 1.1388 1.1103 1.7941 1.9081 2.0298 1.1855 0.4562 0.6575 0.9409 1.8280 2.1925 0.9702 1.1909 2.9898 1.8327 1.5859 1.8550 1.6414 1.3604 1.3797 2.1712 2.6393 1.0759 2.2658 0.7727 1.7789 1.6271 4.0283 3.4717 4.5722 5.4737 0.8575 6.5793 4.9239 1.9446 6.0769 4.2748 2.5675 8.3775 1.4323 1.0287 1.0148 1.0446 1.7781 1.4852 1.3473 1.4809 1.3680 5.3983 5.2981 9.0736 2.8500 9.8789 7.3931 4.3385 2.6435 4.5523 3.2714 1.5563 1.3494 1.3361 1.8011 1.3387 1.5726 1.3595 1.3662 1.6562 4.1954 2.8040 2.5261 14.1553 9.6734 9.2345 11.8014 10.3484 19.7895 5.6557 5.6624 5.6872 6.1631 6.4200 6.4375 6.4782 6.5159 6.5316 6.6024 6.6410 6.7350 6.7540 8.1257 1.4998 0.6484 0.5203 0.0981 1.9448 5.9471 0.2657 5.2572 11.5249 3.0704 5.5434 1.3918 0.2464 1.9912 3.1447 0.1829 1.2227 1.0402 0.3428 4.7441 8.7774 16.0973 12.7384 4.9331 12.5644 3.7168 2.1554 7.2466 13.3281 25.5878 13.8412 2.3692 5.0091 3.7542 6.1076 4.4332 1.2251 15.4113 166.9227 82.1967 11.4114 11.3088 1.6159 109.0207 106.9539 191.9762 6.8471 21.3352 4.8455 19.5855 4.9368 24.1015 1.2958 6.1830 42.0728 36.1685 173.8148 46.3800 70.3242 41.0289 35.7526 131.5357 92.8064 46.2233 109.7589 118.7846 15.3313 129.3793 72.6361 10.7791 1.4578 55.5627 330.1977 199.5317 596.8054 260.4838 109.5303 632.4657 257.6249 3.5153 1.8504 49.2100 773.4104 105.1714 237.4736 113.8548 51.5563 214.4369 1103.9403 103.9756 545.7887 45.3203 75.6617 904.7608 88.4738 102.1743 124.0064 35.0551 19.0669 23.1993 121.3523 18.1374 280.9915 37.8123 23.4408 41.5790 17.5622 264.5447 663.8807 1150.9505 12.2011 1063.1583 67.0949 962.6415 862.9618 44.5717 47.4952 24.9788 1491.9288 27.6872 23.5871 15.1566 18.9001 13.7844 9.8504 1.4945 4.5328 4.4375 193.7956 -0.01 0.03 -0.06 0.11 0.10 -0.18 -0.03 0.10 -0.19 0.03 0.09 -0.15 -0.03 0.05 -0.08 0.01 -0.01 -0.08 -0.06 -0.11 0.05 0.11 0.00 0.27 -0.07 0.12 0.00 -0.06 -0.12 0.12 0.06 -0.11 0.00 0.02 0.05 -0.08 -0.02 0.05 -0.04 -0.05 0.06 0.03 -0.05 -0.03 0.08 0.00 -0.02 0.02 0.01 0.02 -0.02 0.03 -0.01 0.07 0.03 0.05 -0.07 0.05 -0.01 0.08 0.06 0.02 0.01 0.03 -0.03 0.14 0.04 0.09 -0.15 -0.05 0.08 -0.00 -0.03 0.00 0.04 -0.04 -0.09 0.09 0.02 -0.08 0.03 -0.00 -0.12 0.06 -0.08 -0.14 0.10 -0.10 -0.10 0.15 0.08 -0.06 -0.03 0.07 -0.03 0.14 0.07 0.02 0.02 -0.07 0.08 0.05 0.01 -0.17 0.07 -0.17 -0.20 0.00 0.00 -0.04 0.08 -0.08 -0.21 0.23 -0.13 -0.07 0.16 -0.11 -0.13 0.17 -0.09 -0.07 0.13 0.09 -0.03 -0.05 0.05 -0.03 -0.03 0.11 -0.08 -0.04 -0.00 0.02 -0.03 0.01 -0.01 -0.02 -0.07 -0.09 -0.08 -0.07 -0.06 -0.06 -0.11 -0.05 -0.09 0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.04 0.02 0.04 -0.02 0.06 0.10 -0.00 -0.08 -0.05 0.13 0.20 0.12 0.06 -0.03 -0.00 -0.05 -0.03 -0.05 0.02 -0.05 -0.03 0.01 -0.06 -0.02 0.06 0.05 0.04 0.03 -0.05 -0.01 -0.03 -0.01 -0.02 -0.05 0.01 0.02 -0.07 -0.04 -0.04 -0.07 0.00 0.02 -0.09 -0.02 -0.01 -0.03 0.03 0.06 -0.08 -0.06 -0.07 0.01 -0.06 -0.04 0.03 -0.02 0.00 0.09 0.10 0.07 0.06 -0.00 0.01 0.09 0.07 0.05 -0.02 0.05 0.08 0.15 0.27 0.15 0.04 -0.09 -0.04 -0.08 0.01 0.04 -0.11 -0.02 -0.01 0.01 -0.05 -0.02 0.12 0.12 0.08 -0.03 0.03 0.06 0.02 0.07 0.08 -0.05 0.06 0.12 0.21 0.22 0.17 0.18 0.35 0.20 0.07 0.30 0.12 -0.02 -0.09 -0.05 0.07 -0.13 -0.05 0.04 -0.11 -0.05 0.02 -0.05 -0.03 0.01 0.00 -0.08 -0.05 -0.14 0.04 0.02 -0.04 0.10 -0.04 -0.03 -0.03 -0.02 0.04 -0.11 0.05 -0.03 -0.10 -0.03 -0.08 -0.04 0.05 0.09 0.20 -0.05 -0.08 -0.10 -0.01 -0.01 -0.03 0.08 0.23 0.07 -0.00 -0.02 -0.04 -0.00 0.00 -0.04 -0.03 -0.05 -0.04 -0.02 -0.03 -0.04 0.02 0.08 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.06 -0.01 -0.03 0.03 -0.01 -0.02 0.13 -0.02 -0.03 0.12 0.01 0.01 0.08 -0.02 -0.06 0.03 -0.02 -0.04 -0.06 -0.01 0.00 -0.02 0.00 0.03 -0.02 0.05 0.14 0.04 0.04 0.12 0.02 -0.03 -0.07 -0.06 -0.05 -0.12 -0.08 0.08 0.24 0.08 -0.01 -0.02 0.20 -0.02 -0.04 0.18 -0.05 -0.10 -0.06 0.06 0.17 0.04 -0.08 -0.15 -0.18 0.02 0.06 -0.08 -0.05 -0.13 0.07 -0.08 -0.12 -0.17 -0.06 -0.13 -0.09 -0.05 -0.19 -0.02 0.07 0.20 0.12 0.08 0.23 0.02 0.10 0.29 0.10 0.01 0.04 -0.02 0.01 -0.02 0.00 0.15 0.46 -0.07 -0.18 -0.22 -0.44 -0.04 -0.23 0.39 -0.00 -0.02 -0.01 0.03 -0.00 0.01 0.01 -0.00 -0.05 -0.01 0.06 0.01 -0.01 -0.13 -0.03 0.02 0.02 -0.01 0.02 0.12 0.07 -0.01 -0.02 -0.02 0.00 -0.04 0.02 0.00 -0.06 0.01 0.01 -0.02 0.00 0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.03 0.01 -0.03 -0.01 0.04 -0.03 -0.02 0.04 -0.01 0.02 -0.00 -0.03 -0.02 -0.02 -0.00 -0.08 -0.00 0.01 -0.02 0.01 0.01 0.02 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8497,1.0454,1.3664;1.1504,-1.0349,-2.5992;1.8751,-1.6648,-.6525;1.1254,-3.1421,-2.0615;-3.0816,1.7782,1.094;-1.4959,.6948,2.7419;-4.1938,-.7952,1.9662;-5.3233,-1.0897,.033;-1.3532,2.442,-1.2807;5.3148,1.1657,-1.6469;3.2717,.4135,2.4912;-.6191,-.6941,-.1944;-.5241,1.9162,.8084;.8956,2.3272,-1.0164;3.1019,1.7725,-1.3417;2.0857,1.4173,.7817;-1.8105,-.4675,.3131;-2.9407,-1.2476,.0501;-.4725,-1.7279,-1.0199;-2.7744,-2.3019,-.8475;-1.5209,-2.5568,-1.395;-4.2882,-1.0271,.6626;.9262,-1.8993,-1.5793;-.3975,2.2299,-.5488;2.0816,1.8089,-.4889;4.2334,1.2473,-.8578;3.2213,.8693,1.2329;4.3572,.7609,.4423;-5.4248,-.4774,2.6707;5.222,1.6391,-3.0106;2.0634,.465,3.2893;-3.6236,-2.9241,-1.1006;-1.3707,-3.3741,-2.0868;.9459,2.5862,-1.9956;5.274,.3232,.808;-5.122,-.2864,3.6966;-5.8794,.409,2.2283;-6.1081,-1.3248,2.6191;4.4692,1.0747,-3.5621;6.2087,1.4637,-3.4339;4.9863,2.7036,-3.033;1.735,1.4961,3.4238;1.2747,-.1263,2.823;2.3428,.0316,4.2469;.3707,1.6111,1.2408; Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8497,1.0454,1.3664;1.1504,-1.0349,-2.5992;1.8751,-1.6648,-.6525;1.1254,-3.1421,-2.0615;-3.0816,1.7782,1.094;-1.4959,.6948,2.7419;-4.1938,-.7952,1.9662;-5.3233,-1.0897,.033;-1.3532,2.442,-1.2807;5.3148,1.1657,-1.6469;3.2717,.4135,2.4912;-.6191,-.6941,-.1944;-.5241,1.9162,.8084;.8956,2.3272,-1.0164;3.1019,1.7725,-1.3417;2.0857,1.4173,.7817;-1.8105,-.4675,.3131;-2.9407,-1.2476,.0501;-.4725,-1.7279,-1.0199;-2.7744,-2.3019,-.8475;-1.5209,-2.5568,-1.395;-4.2882,-1.0271,.6626;.9262,-1.8993,-1.5793;-.3975,2.2299,-.5488;2.0816,1.8089,-.4889;4.2334,1.2473,-.8578;3.2213,.8693,1.2329;4.3572,.7609,.4423;-5.4248,-.4774,2.6707;5.222,1.6391,-3.0106;2.0634,.465,3.2893;-3.6236,-2.9241,-1.1006;-1.3707,-3.3741,-2.0868;.9459,2.5862,-1.9956;5.274,.3232,.808;-5.122,-.2864,3.6966;-5.8794,.409,2.2283;-6.1081,-1.3248,2.6191;4.4692,1.0747,-3.5621;6.2087,1.4637,-3.4339;4.9863,2.7036,-3.033;1.735,1.4961,3.4238;1.2747,-.1263,2.823;2.3428,.0316,4.2469;.3707,1.6111,1.2408; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 flupyrsulfuron_methyl_Na CONF6 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 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 805 A 774 A 774 1242 805 119 119 3684.2402492032 45 45 45 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 -0.0571464150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.390170 0.000000 5.029445 2.170662 0.000000 6.175473 2.174903 2.174778 0.000000 1.459061 6.282000 6.282846 7.201786 0.000000 1.462998 6.206652 5.334188 6.683222 2.530635 0.000000 3.040197 7.032885 6.666783 7.072790 2.936038 3.178139 0.000000 4.289887 6.988597 7.253831 7.084116 3.791619 5.017193 2.258317 0.000000 3.033799 4.482747 5.261418 6.159149 3.011224 4.388051 5.393652 5.473686 0.000000 7.773268 4.805383 4.564235 6.023321 8.853663 8.115977 10.359229 11.003567 6.798860 0.000000 5.281375 5.701728 4.019000 6.162406 6.646739 4.782444 7.580910 9.065125 6.303288 4.675892 0.000000 2.641280 3.005033 2.715365 3.538614 3.719751 3.364523 4.178204 4.726312 3.399120 6.385885 4.855648 0.000000 1.681309 4.808801 4.551284 6.045115 2.577128 2.484964 4.707375 5.715744 2.308268 6.378404 4.415657 2.797926 0.000000 3.854491 3.724795 4.126552 5.573035 4.535806 4.744399 6.674425 7.173009 2.267159 4.612565 4.648805 3.478275 2.348241 0.000000 5.690391 3.642961 3.714199 5.345849 6.645970 6.243203 8.412099 9.003718 4.505524 2.314750 4.070241 4.609368 4.217990 2.298127 0.000000 3.995924 4.280027 3.405980 5.458384 5.189334 4.146378 6.762455 7.857461 4.138792 4.048250 2.310077 3.567462 2.657206 2.340424 2.380707 0.000000 1.843835 4.191723 3.993697 4.627270 2.696081 2.710877 2.918980 3.578522 3.348836 7.568255 5.598945 1.314675 2.753562 4.111089 5.646919 4.353415 0.000000 2.860214 4.878700 4.884689 4.957964 3.203931 3.620243 2.333732 2.387871 4.231397 8.766853 6.878365 2.399209 4.052756 5.351117 6.897239 5.736028 1.398297 0.000000 3.909275 2.368182 2.377023 2.374441 4.854830 4.590026 4.861619 5.004636 4.269887 6.500688 5.561667 1.331057 4.077386 4.279726 5.013278 4.436512 2.270667 2.732755 0.000000 4.118385 4.480832 4.696979 4.169857 4.528986 4.847550 3.493152 2.956654 4.971185 8.837323 7.421237 2.767105 5.059502 5.909878 7.167718 6.333040 2.375160 1.394653 2.378627 0.000000 4.550755 3.301895 3.588864 2.790996 5.236766 5.261898 4.641710 4.318529 5.002971 7.787670 6.847901 2.392568 5.084943 5.462339 6.333771 5.791320 2.714199 2.412125 1.388147 1.391351 0.000000 3.276749 6.341759 6.334251 6.418787 3.084126 3.884011 1.327464 1.213175 4.942221 10.117298 7.910176 3.782565 4.780474 6.398629 8.152849 6.827599 2.564069 1.496465 4.228675 2.489438 3.772481 0.000000 5.005333 1.355636 1.346968 1.347904 6.060771 5.591807 6.324873 6.504690 4.912358 5.353373 5.236274 2.399602 4.728854 4.263934 4.274593 4.232994 3.622224 4.246495 1.516093 3.793648 2.540604 5.742521 0.000000 2.679422 4.154390 4.510461 5.784943 3.179152 3.793638 5.466993 5.968386 1.222285 5.913444 5.099390 2.953669 1.398649 1.378537 3.617196 2.932067 3.164648 4.349628 3.986433 5.126002 4.989044 5.216557 4.456889 0.000000 4.413608 3.661644 3.483724 5.282037 5.400504 4.947561 7.224278 7.969160 3.581239 3.494007 3.499254 3.693991 2.912750 1.397649 1.330265 1.329649 4.579694 5.903959 4.394839 6.372459 5.732267 7.067066 4.034165 2.515321 0.000000 6.480104 4.212586 3.752906 5.511409 7.589552 6.788858 9.119514 9.878596 5.728529 1.341141 3.582748 5.268398 5.085028 3.511748 1.338004 2.707320 6.390643 7.649669 5.569911 7.855344 6.918992 8.950011 4.621605 4.744115 2.254291 0.000000 5.075843 4.753879 3.433436 5.597919 6.369690 4.955824 7.634992 8.848100 5.451400 3.572584 1.339286 4.385230 3.912114 3.548789 2.731019 1.339222 5.286966 6.622025 5.046267 7.094575 6.413476 7.766265 4.565143 4.256964 2.268609 2.353321 0.000000 6.281742 4.770611 3.639108 5.652103 7.536306 6.289012 8.824049 9.864316 6.197029 2.333549 2.344606 5.223574 5.029505 4.069870 2.404507 2.388677 6.290125 7.579411 5.626530 7.867870 6.995329 8.831105 4.789006 5.074210 2.672818 1.393608 1.388152 0.000000 4.098951 8.444828 8.108102 8.508704 3.614427 4.100593 1.453408 2.709766 6.380780 11.690972 8.743767 5.599116 5.763163 7.836288 9.688412 7.972766 4.315209 3.691985 6.301513 4.767696 6.007781 2.371989 7.772903 6.554925 8.459055 10.426169 8.867677 10.108684 0.000000 8.337796 4.888471 5.261021 6.367334 9.263756 8.894596 10.924851 11.309882 6.846142 1.446561 5.964575 6.891512 6.904993 4.813314 2.701442 4.926193 8.058574 9.183203 6.908461 9.173475 8.104498 10.537779 5.746541 6.163493 4.031109 2.401137 4.754214 3.666298 12.251925 0.000000 4.398506 6.144711 4.484308 6.520840 5.745890 3.608474 6.518558 8.220986 6.038749 5.952164 1.448962 4.547033 3.867322 4.834311 4.922810 2.682391 4.973314 6.202134 5.459737 6.940658 6.627281 7.033416 5.530421 4.888934 4.010163 4.745451 2.394390 3.668040 7.572527 7.144519 0.000000 4.998995 5.348453 5.658833 4.850112 5.217480 5.691098 3.776633 2.745713 5.829441 9.844784 8.460801 3.849821 6.056391 6.928696 8.206627 7.415325 3.364681 2.145042 3.371468 1.082746 2.154714 2.673812 4.688272 6.105350 7.438069 8.899005 8.166271 8.924818 4.842851 10.134843 7.943495 0.000000 5.628996 3.477077 3.938735 2.506915 6.292145 6.315666 5.572053 5.033399 5.871695 8.093100 7.540175 3.365717 6.089803 6.227884 6.859021 6.567476 3.794901 3.399040 2.157468 2.157714 1.081223 4.645376 2.776337 5.892066 6.429191 7.367023 7.078999 7.503447 6.889107 8.333548 7.445330 2.500152 0.000000 4.635933 3.676711 4.553940 5.731470 5.139976 5.655447 7.317547 7.545238 2.411955 4.607213 5.501021 4.056300 3.236041 1.014114 2.395431 3.221646 4.717282 5.829987 4.644915 6.249187 5.735552 6.893294 4.504767 2.006262 2.040578 3.727587 4.306788 4.572955 8.470232 4.495779 5.803295 7.214176 6.395247 0.000000 7.181952 5.518815 4.199716 6.119880 8.486202 7.050537 9.603772 10.719167 7.264392 2.595731 2.617402 6.063692 6.012966 5.149260 3.382230 3.370899 7.145625 8.397844 6.369497 8.626021 7.701846 9.658186 5.435226 6.135350 3.752448 2.170624 2.166142 1.079735 10.889170 4.039320 4.060174 9.662038 8.136378 5.631481 0.000000 4.232194 8.918490 8.353034 8.963210 3.898600 3.875855 2.028391 3.756054 6.813330 11.814682 8.508560 5.965048 5.859487 8.078006 9.861811 7.959229 4.737745 4.356381 6.777949 5.497447 6.636718 3.232463 8.186307 6.831886 8.590688 10.517488 8.775876 10.076780 1.086557 12.477622 7.236009 5.675874 7.553343 8.801781 10.807019 0.000000 4.169713 8.649141 8.528300 8.948704 3.314957 4.422708 2.088018 2.715696 6.077263 11.870097 9.154827 5.895516 5.741697 7.752951 9.760530 8.157941 4.581713 4.015517 6.659717 5.143039 6.396920 2.654366 8.132740 6.409244 8.527623 10.606396 9.166568 10.397178 1.089997 12.336932 8.013530 5.223019 7.297965 8.316611 11.243793 1.792503 0.000000 5.032047 8.944292 8.634239 8.805286 4.595049 5.036467 2.090716 2.712798 7.211589 12.445212 9.540311 6.200217 6.705527 8.695176 10.493116 8.833647 4.951954 4.078920 6.720465 4.907702 6.218729 2.688596 8.212003 7.435162 9.303281 11.209429 9.683684 10.890847 1.089838 12.994189 8.391996 4.750437 6.984831 9.292476 11.642508 1.792120 1.791991 0.000000 8.013623 4.048646 4.764423 5.586946 8.898794 8.687177 10.445385 10.653728 6.401071 2.095551 6.205914 6.352953 6.688922 4.562869 2.699337 4.966574 7.538536 8.564328 6.223920 8.440346 7.332487 9.947707 5.032757 5.839456 3.960286 2.720016 4.958907 4.018182 11.796006 1.090586 7.287012 9.356373 7.488073 4.141484 4.506636 12.104961 11.877047 12.483698 0.000000 9.389083 5.703176 6.025274 6.995521 10.339778 9.904190 11.936359 12.309636 7.923081 2.020189 6.695933 7.859333 7.970702 5.900766 3.758284 5.896818 9.059641 10.158840 7.787960 10.077971 8.948140 11.539956 6.531030 7.249369 5.081826 3.253411 5.572797 4.352750 13.280471 1.087914 7.961258 11.016866 9.092060 5.570084 4.490819 13.501484 13.390104 14.004207 1.787137 0.000000 8.296651 5.373884 5.867677 7.072696 9.109321 8.910906 11.023094 11.405172 6.582369 2.096266 6.221055 7.142991 6.763169 4.576250 2.697841 4.961868 8.212713 9.378466 7.313649 9.490000 8.526393 10.657953 6.307491 5.948227 3.963588 2.723809 4.967648 4.030829 12.289858 1.090525 7.316147 10.465918 8.845582 4.173098 4.527939 12.506157 12.288595 13.086624 1.789083 1.786737 0.000000 4.157662 6.559340 5.160207 7.209258 5.357925 3.397901 6.521164 8.246479 5.706505 6.215831 2.098440 4.840521 3.481461 4.594668 4.965412 2.666467 5.109057 6.385314 5.917296 7.280369 7.088601 7.090135 6.100318 4.568110 3.940535 4.963535 2.720783 4.038136 7.464826 7.319991 1.090528 8.289964 7.983145 5.584014 4.554495 7.090078 7.783927 8.373696 7.513761 8.188012 7.329391 0.000000 3.640966 5.499176 3.847892 5.742392 5.059090 2.890874 5.575550 7.228196 5.508371 6.162044 2.095021 3.607446 3.386175 4.572100 4.928317 2.684568 3.991760 5.168769 4.515056 5.882255 5.613747 6.035327 4.758620 4.440322 3.919778 4.918187 2.703474 3.994528 6.710406 7.261416 1.090430 6.871390 6.453810 5.539318 4.500711 6.458054 7.198719 7.482242 7.239847 8.125267 7.488406 1.790277 0.000000 5.186753 7.030544 5.205826 7.165889 6.512757 4.176169 6.972280 8.819536 7.072834 6.697453 2.022664 5.387481 4.857416 5.921718 5.902507 3.740827 5.742237 6.867679 6.225845 7.588384 7.311562 7.611739 6.299143 5.944780 5.065115 5.577686 3.249312 4.366348 7.942182 7.971569 1.087635 8.539911 8.093435 6.888120 4.528071 7.491758 8.474749 8.712448 8.160260 8.717254 8.192983 1.786556 1.786984 0.000000 2.294740 4.728126 4.071834 5.836777 3.459471 2.564623 5.210713 6.416814 3.165456 5.742934 3.378403 2.890280 1.039573 2.425550 3.762316 1.785961 3.152579 4.533833 4.119611 5.437338 5.281815 5.385164 4.536999 2.043424 2.440969 4.411038 2.945624 4.153665 6.324051 6.450628 2.893997 6.481130 6.241588 3.428689 5.088099 6.308767 6.440783 7.245277 6.336646 7.480435 6.384572 2.576847 2.517765 3.926941 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9622,-1.4629,-.3327;-1.5048,2.6592,-.5389;-1.607,1.6416,1.3757;-.978,3.7214,1.2843;2.9407,-1.6971,-1.3893;2.0242,-2.2375,.9068;4.6681,-.4918,.6561;5.3222,1.1761,-.7188;.5933,-.5384,-2.8774;-5.6284,.21,-.2402;-2.5327,-2.1447,2.3551;.7122,.79,.2491;.4082,-1.7368,-.9133;-1.4654,-.7837,-1.9599;-3.5508,-.2973,-1.1258;-1.9984,-1.5287,.1938;1.9326,.3375,.0643;3.0829,1.1313,.1091;.5519,2.0897,.4876;2.8896,2.4961,.3213;1.6052,2.9933,.5187;4.4789,.6163,-.05;-.8886,2.5294,.6615;-.1007,-.9784,-1.9726;-2.3753,-.8788,-.9033;-4.4182,-.3529,-.1086;-2.8738,-1.5452,1.2072;-4.1315,-.9659,1.1096;5.9585,-1.1471,.5225;-5.958,.8762,-1.4812;-1.1941,-2.6859,2.4761;3.7466,3.1574,.3444;1.436,4.047,.692;-1.7992,-.2565,-2.7593;-4.8387,-.9836,1.9253;5.888,-2.0385,1.1398;6.1272,-1.4101,-.5218;6.7464,-.4864,.8834;-5.2763,1.7079,-1.6627;-6.9716,1.2446,-1.3386;-5.9262,.174,-2.3149;-1.0295,-3.4733,1.7397;-.4526,-1.8952,2.3578;-1.1491,-3.097,3.4821;-.2849,-1.8926,-.1544; 0.2398212 0.0988495 0.0865596 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= 774 RedAO= T EigKep= 1.45D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.63D-07 NBFU= 772 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= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63705063294 -2078.63705063277 0.000000000166 -2078.63705063 2 2.072106203099e+03 -1.225807529536e+04 4.423131293999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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. PT2660.200S 2022-03-19T01:32:24.000 -89.10393 -24.73251 -24.73023 -24.72844 -19.19368 -19.17833 -19.17641 -19.15341 -19.15283 -19.14166 -19.12856 -14.37761 -14.37629 -14.36761 -14.33309 -14.32760 -10.44996 -10.34710 -10.33720 -10.31085 -10.29633 -10.29431 -10.28508 -10.26868 -10.24464 -10.22962 -10.22500 -10.22311 -10.21984 -10.21896 -10.18389 -8.16505 -6.12811 -6.12732 -6.12601 -1.33741 -1.25077 -1.24654 -1.15923 -1.13691 -1.10316 -1.09652 -1.09433 -1.05059 -1.04681 -1.02657 -1.01348 -0.96351 -0.93764 -0.90897 -0.86094 -0.84360 -0.80950 -0.76809 -0.74876 -0.74236 -0.72760 -0.70881 -0.69898 -0.68039 -0.67713 -0.64313 -0.62644 -0.61610 -0.61562 -0.60469 -0.60224 -0.58744 -0.57914 -0.56776 -0.56048 -0.54342 -0.53079 -0.52753 -0.51928 -0.50821 -0.50439 -0.50125 -0.49845 -0.49498 -0.49138 -0.49030 -0.48319 -0.47831 -0.47782 -0.47595 -0.46721 -0.46230 -0.45273 -0.44764 -0.44365 -0.44148 -0.43483 -0.43262 -0.42993 -0.42193 -0.41995 -0.41114 -0.39193 -0.38034 -0.37645 -0.37479 -0.37091 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0.28678 0.28884 0.29225 0.29620 0.29777 0.29869 0.30370 0.30575 0.30704 0.31262 0.31594 0.31771 0.31862 0.32103 0.32275 0.32644 0.32802 0.33191 0.33547 0.33855 0.33925 0.34353 0.34583 0.34801 0.34948 0.35370 0.35442 0.35741 0.36134 0.36253 0.36412 0.36769 0.37198 0.37522 0.38080 0.38553 0.38587 0.39057 0.39634 0.39696 0.40395 0.40593 0.40965 0.41237 0.41564 0.42206 0.42679 0.42830 0.43267 0.43923 0.44018 0.44387 0.45100 0.45343 0.45758 0.46080 0.46301 0.46919 0.47174 0.47725 0.48473 0.48698 0.48880 0.49137 0.49766 0.50094 0.50743 0.51368 0.51615 0.51624 0.52400 0.52953 0.53291 0.53845 0.54231 0.54881 0.56318 0.56785 0.57034 0.58465 0.58719 0.59096 0.59233 0.60471 0.60799 0.61143 0.61953 0.62581 0.63139 0.63833 0.64422 0.64921 0.65198 0.65698 0.66278 0.66594 0.67056 0.67184 0.68111 0.68334 0.69071 0.69548 0.70254 0.70425 0.71669 0.72147 0.72362 0.72870 0.73445 0.73796 0.73940 0.74569 0.75175 0.75553 0.76478 0.76747 0.77082 0.77789 0.78518 0.78767 0.79387 0.79813 0.80350 0.81583 0.82331 0.82938 0.84440 0.84756 0.85781 0.86064 0.87449 0.87792 0.88517 0.89154 0.90117 0.91694 0.91820 0.92257 0.93338 0.93584 0.94440 0.94913 0.95284 0.96382 0.96581 0.97124 0.98294 0.98935 0.99240 1.00251 1.00935 1.01376 1.01482 1.02418 1.02904 1.03170 1.03670 1.04670 1.05276 1.05763 1.06340 1.06808 1.08112 1.08339 1.08730 1.10055 1.10169 1.10929 1.11245 1.11819 1.13063 1.13857 1.14414 1.15063 1.15608 1.16520 1.16780 1.17260 1.17649 1.17965 1.19126 1.20221 1.20567 1.20832 1.22174 1.23043 1.23471 1.24163 1.24553 1.24927 1.25655 1.26315 1.27240 1.27542 1.28454 1.29276 1.29975 1.30811 1.31937 1.32270 1.33627 1.34099 1.35030 1.35515 1.35975 1.36904 1.39172 1.39524 1.39861 1.40857 1.41545 1.42451 1.42793 1.43650 1.44230 1.44978 1.45460 1.46467 1.47329 1.48520 1.49174 1.50144 1.50633 1.51160 1.52094 1.52303 1.53058 1.53697 1.54330 1.54480 1.55164 1.55762 1.56124 1.56768 1.56934 1.57445 1.58906 1.59443 1.59907 1.60988 1.61307 1.62239 1.63256 1.63806 1.64168 1.65352 1.65896 1.66434 1.66977 1.67720 1.68290 1.68997 1.69466 1.70137 1.70728 1.71763 1.71868 1.72212 1.72723 1.73215 1.74607 1.75360 1.75666 1.77453 1.77792 1.78465 1.79757 1.80029 1.80907 1.81606 1.81901 1.82464 1.83574 1.83802 1.85928 1.86932 1.87945 1.90005 1.91140 1.91817 1.92407 1.92871 1.93671 1.94194 1.94742 1.96557 1.97807 1.98457 1.98989 1.99930 2.01622 2.02574 2.02906 2.03842 2.05033 2.07020 2.07267 2.07619 2.08185 2.08812 2.10103 2.11355 2.12211 2.12577 2.12905 2.13747 2.14389 2.16071 2.16319 2.17540 2.19843 2.20564 2.21973 2.22387 2.24334 2.26447 2.29181 2.32484 2.34552 2.36700 2.36990 2.37607 2.41505 2.43144 2.43678 2.44519 2.45017 2.45402 2.46220 2.48118 2.50286 2.50972 2.51764 2.52606 2.52766 2.52855 2.53926 2.54559 2.55497 2.55924 2.56726 2.57531 2.58035 2.59529 2.60955 2.62496 2.65735 2.66245 2.67312 2.67547 2.68242 2.69970 2.71113 2.72248 2.74174 2.75483 2.75821 2.76376 2.77245 2.78184 2.78577 2.79868 2.80241 2.80660 2.80802 2.81901 2.82121 2.83357 2.83519 2.83876 2.84641 2.85165 2.85296 2.87390 2.87873 2.88687 2.88997 2.89324 2.90902 2.91274 2.91707 2.93927 2.94771 2.95540 2.97188 2.97997 2.99250 2.99850 3.00989 3.01718 3.02423 3.02615 3.04619 3.04985 3.05768 3.06759 3.07528 3.09078 3.09622 3.11208 3.12522 3.13602 3.15218 3.17512 3.20415 3.21976 3.22247 3.23513 3.23759 3.26330 3.29053 3.29960 3.33666 3.34334 3.35609 3.36927 3.38162 3.41174 3.42992 3.45889 3.47541 3.49265 3.51394 3.53087 3.54280 3.57010 3.58217 3.59089 3.59489 3.63082 3.68874 3.70062 3.70401 3.72963 3.73983 3.74143 3.75995 3.76478 3.77813 3.78675 3.79401 3.79600 3.79815 3.81808 3.85195 3.87852 3.89296 3.90965 3.91928 3.93338 3.95484 3.96744 3.97726 3.98181 3.99982 4.00030 4.02701 4.03872 4.05504 4.07465 4.07758 4.10083 4.11132 4.16737 4.18510 4.19304 4.21260 4.28664 4.35745 4.40470 4.43487 4.56368 4.60136 4.66828 4.69457 4.74739 4.93795 4.94246 4.96109 5.01531 5.02063 5.03539 5.05018 5.05181 5.07830 5.10769 5.13223 5.15245 5.16972 5.17956 5.19467 5.21176 5.26812 5.28128 5.30727 5.35940 5.37845 5.39773 5.60667 5.76193 5.81884 5.82873 5.84184 6.32310 6.36957 6.39297 6.40654 6.42444 6.48379 6.49090 6.75769 6.76918 8.19257 17.40049 17.45008 17.52503 23.51997 23.65178 23.74050 23.82575 23.83730 23.89384 23.90193 23.92242 23.92431 23.93039 23.93125 23.96740 24.02709 24.10430 24.10871 35.52580 35.59216 35.65757 35.68793 35.72919 49.86523 49.88124 49.92788 49.94684 49.97571 49.99285 50.01438 66.75478 66.76784 66.82364 189.30749 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.489197 -0.069515 -0.038639 -0.115591 -0.171733 -0.194700 -0.067067 -0.318758 -0.386521 -0.210793 -0.212972 0.472957 -0.339686 -0.276014 -0.097116 -0.145303 -0.889303 0.455711 -0.281184 -0.039551 -0.374538 -0.258151 0.730250 0.220328 -0.325753 0.172013 0.327660 -0.410882 -0.237732 -0.251490 -0.276457 0.204969 0.207517 0.380021 0.176970 0.190041 0.193110 0.189812 0.185321 0.187666 0.182492 0.192807 0.194437 0.188089 0.448080 -0.00000 -3.5122 4.7303 4.9753 7.7113 -168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339 9.7650 6.1713 -15.9363 7.5113 32.2303 -2.8339 -54.3413 78.9459 48.0802 16.6752 6.4342 27.9658 -57.4282 9.3723 24.4455 19.6789 -9840.8376 -3162.2563 -1884.5874 -734.2473 787.7238 96.9346 -4.4672 111.9463 -50.2701 -2317.6083 -2103.0949 -855.7938 -4.4237 70.1856 -25.1956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-03-19T00:00:00.000 0 Wavefunction flupyrsulfuron_methyl_Na CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6370506 RMSD=3.998e-09 Dipole=1.7869043,-2.4152266,-0.4218598 Quadrupole=-7.2534113,1.7753155,5.4780958,22.7716607,-12.4677034,0.1211068 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8496923938 1.0454383617 1.3663507094 0 1.1503936791 -1.0348688763 -2.5992178916 0 1.8751028652 -1.6648173972 -0.6524934912 0 1.1253794832 -3.1420959518 -2.0614728151 0 -3.081634442 1.7782429187 1.0940011749 0 -1.4959139196 0.6947704062 2.7419363076 0 -4.1938453377 -0.7951894236 1.9662106848 0 -5.3233351908 -1.0897396219 0.0329518099 0 -1.3531717971 2.4420175521 -1.2807180469 0 5.3147764336 1.1657424824 -1.6468871871 0 3.2716598363 0.4134570588 2.4911929577 0 -0.6191052462 -0.694087805 -0.1944380092 0 -0.5241033416 1.9162263741 0.8083705819 0 0.8955983322 2.3272476629 -1.0163885558 0 3.1019136995 1.7725084151 -1.3416948864 0 2.0857038344 1.4172870189 0.7817228268 0 -1.810485527 -0.4674831438 0.3131373768 0 -2.9407491491 -1.2475869402 0.0501236693 0 -0.4725028355 -1.7279150343 -1.0199200394 0 -2.7743767161 -2.3019437088 -0.8474896619 0 -1.5209208046 -2.5568348372 -1.3949723159 0 -4.2882264998 -1.0270793114 0.6625695222 0 0.9261793612 -1.8992602125 -1.5792642115 0 -0.3975431162 2.2298684723 -0.5487700288 0 2.081584371 1.8089338055 -0.4889314758 0 4.2334092265 1.2473190952 -0.8578059566 0 3.2213353362 0.8692641734 1.2328634346 0 4.3571869773 0.7608530917 0.4422601144 0 -5.4247537859 -0.4774086544 2.6706775927 0 5.22196107 1.6391202994 -3.0106452804 0 2.0633972802 0.464975127 3.2892763533 0 -3.6236060298 -2.9240869753 -1.1006407395 0 -1.3706523143 -3.3740587011 -2.0867874089 0 0.9458910334 2.5861837984 -1.9955973696 0 5.2740003018 0.3231944819 0.8079585303 0 -5.1219593805 -0.2864175373 3.6965647187 0 -5.8793905525 0.4089951464 2.2283113715 0 -6.1080772138 -1.3248494653 2.6191029715 0 4.4691568362 1.0746906756 -3.5620816643 0 6.2087174969 1.4637222903 -3.4338516174 0 4.9862810152 2.7036385425 -3.0329967127 0 1.7349620977 1.4961260048 3.4238450811 0 1.2747293455 -0.1262816145 2.8229538729 0 2.3427867551 0.0315787384 4.2469079306 0 0.3706782939 1.6111466727 1.2408108241 Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8497,1.0454,1.3664;1.1504,-1.0349,-2.5992;1.8751,-1.6648,-.6525;1.1254,-3.1421,-2.0615;-3.0816,1.7782,1.094;-1.4959,.6948,2.7419;-4.1938,-.7952,1.9662;-5.3233,-1.0897,.033;-1.3532,2.442,-1.2807;5.3148,1.1657,-1.6469;3.2717,.4135,2.4912;-.6191,-.6941,-.1944;-.5241,1.9162,.8084;.8956,2.3272,-1.0164;3.1019,1.7725,-1.3417;2.0857,1.4173,.7817;-1.8105,-.4675,.3131;-2.9407,-1.2476,.0501;-.4725,-1.7279,-1.0199;-2.7744,-2.3019,-.8475;-1.5209,-2.5568,-1.395;-4.2882,-1.0271,.6626;.9262,-1.8993,-1.5793;-.3975,2.2299,-.5488;2.0816,1.8089,-.4889;4.2334,1.2473,-.8578;3.2213,.8693,1.2329;4.3572,.7609,.4423;-5.4248,-.4774,2.6707;5.222,1.6391,-3.0106;2.0634,.465,3.2893;-3.6236,-2.9241,-1.1006;-1.3707,-3.3741,-2.0868;.9459,2.5862,-1.9956;5.274,.3232,.808;-5.122,-.2864,3.6966;-5.8794,.409,2.2283;-6.1081,-1.3248,2.6191;4.4692,1.0747,-3.5621;6.2087,1.4637,-3.4339;4.9863,2.7036,-3.033;1.735,1.4961,3.4238;1.2747,-.1263,2.823;2.3428,.0316,4.2469;.3707,1.6111,1.2408; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 flupyrsulfuron_methyl_Na CONF6 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 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 805 A 774 A 774 1242 805 119 119 3684.2402492032 45 45 45 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 -0.0571464150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.390170 0.000000 5.029445 2.170662 0.000000 6.175473 2.174903 2.174778 0.000000 1.459061 6.282000 6.282846 7.201786 0.000000 1.462998 6.206652 5.334188 6.683222 2.530635 0.000000 3.040197 7.032885 6.666783 7.072790 2.936038 3.178139 0.000000 4.289887 6.988597 7.253831 7.084116 3.791619 5.017193 2.258317 0.000000 3.033799 4.482747 5.261418 6.159149 3.011224 4.388051 5.393652 5.473686 0.000000 7.773268 4.805383 4.564235 6.023321 8.853663 8.115977 10.359229 11.003567 6.798860 0.000000 5.281375 5.701728 4.019000 6.162406 6.646739 4.782444 7.580910 9.065125 6.303288 4.675892 0.000000 2.641280 3.005033 2.715365 3.538614 3.719751 3.364523 4.178204 4.726312 3.399120 6.385885 4.855648 0.000000 1.681309 4.808801 4.551284 6.045115 2.577128 2.484964 4.707375 5.715744 2.308268 6.378404 4.415657 2.797926 0.000000 3.854491 3.724795 4.126552 5.573035 4.535806 4.744399 6.674425 7.173009 2.267159 4.612565 4.648805 3.478275 2.348241 0.000000 5.690391 3.642961 3.714199 5.345849 6.645970 6.243203 8.412099 9.003718 4.505524 2.314750 4.070241 4.609368 4.217990 2.298127 0.000000 3.995924 4.280027 3.405980 5.458384 5.189334 4.146378 6.762455 7.857461 4.138792 4.048250 2.310077 3.567462 2.657206 2.340424 2.380707 0.000000 1.843835 4.191723 3.993697 4.627270 2.696081 2.710877 2.918980 3.578522 3.348836 7.568255 5.598945 1.314675 2.753562 4.111089 5.646919 4.353415 0.000000 2.860214 4.878700 4.884689 4.957964 3.203931 3.620243 2.333732 2.387871 4.231397 8.766853 6.878365 2.399209 4.052756 5.351117 6.897239 5.736028 1.398297 0.000000 3.909275 2.368182 2.377023 2.374441 4.854830 4.590026 4.861619 5.004636 4.269887 6.500688 5.561667 1.331057 4.077386 4.279726 5.013278 4.436512 2.270667 2.732755 0.000000 4.118385 4.480832 4.696979 4.169857 4.528986 4.847550 3.493152 2.956654 4.971185 8.837323 7.421237 2.767105 5.059502 5.909878 7.167718 6.333040 2.375160 1.394653 2.378627 0.000000 4.550755 3.301895 3.588864 2.790996 5.236766 5.261898 4.641710 4.318529 5.002971 7.787670 6.847901 2.392568 5.084943 5.462339 6.333771 5.791320 2.714199 2.412125 1.388147 1.391351 0.000000 3.276749 6.341759 6.334251 6.418787 3.084126 3.884011 1.327464 1.213175 4.942221 10.117298 7.910176 3.782565 4.780474 6.398629 8.152849 6.827599 2.564069 1.496465 4.228675 2.489438 3.772481 0.000000 5.005333 1.355636 1.346968 1.347904 6.060771 5.591807 6.324873 6.504690 4.912358 5.353373 5.236274 2.399602 4.728854 4.263934 4.274593 4.232994 3.622224 4.246495 1.516093 3.793648 2.540604 5.742521 0.000000 2.679422 4.154390 4.510461 5.784943 3.179152 3.793638 5.466993 5.968386 1.222285 5.913444 5.099390 2.953669 1.398649 1.378537 3.617196 2.932067 3.164648 4.349628 3.986433 5.126002 4.989044 5.216557 4.456889 0.000000 4.413608 3.661644 3.483724 5.282037 5.400504 4.947561 7.224278 7.969160 3.581239 3.494007 3.499254 3.693991 2.912750 1.397649 1.330265 1.329649 4.579694 5.903959 4.394839 6.372459 5.732267 7.067066 4.034165 2.515321 0.000000 6.480104 4.212586 3.752906 5.511409 7.589552 6.788858 9.119514 9.878596 5.728529 1.341141 3.582748 5.268398 5.085028 3.511748 1.338004 2.707320 6.390643 7.649669 5.569911 7.855344 6.918992 8.950011 4.621605 4.744115 2.254291 0.000000 5.075843 4.753879 3.433436 5.597919 6.369690 4.955824 7.634992 8.848100 5.451400 3.572584 1.339286 4.385230 3.912114 3.548789 2.731019 1.339222 5.286966 6.622025 5.046267 7.094575 6.413476 7.766265 4.565143 4.256964 2.268609 2.353321 0.000000 6.281742 4.770611 3.639108 5.652103 7.536306 6.289012 8.824049 9.864316 6.197029 2.333549 2.344606 5.223574 5.029505 4.069870 2.404507 2.388677 6.290125 7.579411 5.626530 7.867870 6.995329 8.831105 4.789006 5.074210 2.672818 1.393608 1.388152 0.000000 4.098951 8.444828 8.108102 8.508704 3.614427 4.100593 1.453408 2.709766 6.380780 11.690972 8.743767 5.599116 5.763163 7.836288 9.688412 7.972766 4.315209 3.691985 6.301513 4.767696 6.007781 2.371989 7.772903 6.554925 8.459055 10.426169 8.867677 10.108684 0.000000 8.337796 4.888471 5.261021 6.367334 9.263756 8.894596 10.924851 11.309882 6.846142 1.446561 5.964575 6.891512 6.904993 4.813314 2.701442 4.926193 8.058574 9.183203 6.908461 9.173475 8.104498 10.537779 5.746541 6.163493 4.031109 2.401137 4.754214 3.666298 12.251925 0.000000 4.398506 6.144711 4.484308 6.520840 5.745890 3.608474 6.518558 8.220986 6.038749 5.952164 1.448962 4.547033 3.867322 4.834311 4.922810 2.682391 4.973314 6.202134 5.459737 6.940658 6.627281 7.033416 5.530421 4.888934 4.010163 4.745451 2.394390 3.668040 7.572527 7.144519 0.000000 4.998995 5.348453 5.658833 4.850112 5.217480 5.691098 3.776633 2.745713 5.829441 9.844784 8.460801 3.849821 6.056391 6.928696 8.206627 7.415325 3.364681 2.145042 3.371468 1.082746 2.154714 2.673812 4.688272 6.105350 7.438069 8.899005 8.166271 8.924818 4.842851 10.134843 7.943495 0.000000 5.628996 3.477077 3.938735 2.506915 6.292145 6.315666 5.572053 5.033399 5.871695 8.093100 7.540175 3.365717 6.089803 6.227884 6.859021 6.567476 3.794901 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10.517488 8.775876 10.076780 1.086557 12.477622 7.236009 5.675874 7.553343 8.801781 10.807019 0.000000 4.169713 8.649141 8.528300 8.948704 3.314957 4.422708 2.088018 2.715696 6.077263 11.870097 9.154827 5.895516 5.741697 7.752951 9.760530 8.157941 4.581713 4.015517 6.659717 5.143039 6.396920 2.654366 8.132740 6.409244 8.527623 10.606396 9.166568 10.397178 1.089997 12.336932 8.013530 5.223019 7.297965 8.316611 11.243793 1.792503 0.000000 5.032047 8.944292 8.634239 8.805286 4.595049 5.036467 2.090716 2.712798 7.211589 12.445212 9.540311 6.200217 6.705527 8.695176 10.493116 8.833647 4.951954 4.078920 6.720465 4.907702 6.218729 2.688596 8.212003 7.435162 9.303281 11.209429 9.683684 10.890847 1.089838 12.994189 8.391996 4.750437 6.984831 9.292476 11.642508 1.792120 1.791991 0.000000 8.013623 4.048646 4.764423 5.586946 8.898794 8.687177 10.445385 10.653728 6.401071 2.095551 6.205914 6.352953 6.688922 4.562869 2.699337 4.966574 7.538536 8.564328 6.223920 8.440346 7.332487 9.947707 5.032757 5.839456 3.960286 2.720016 4.958907 4.018182 11.796006 1.090586 7.287012 9.356373 7.488073 4.141484 4.506636 12.104961 11.877047 12.483698 0.000000 9.389083 5.703176 6.025274 6.995521 10.339778 9.904190 11.936359 12.309636 7.923081 2.020189 6.695933 7.859333 7.970702 5.900766 3.758284 5.896818 9.059641 10.158840 7.787960 10.077971 8.948140 11.539956 6.531030 7.249369 5.081826 3.253411 5.572797 4.352750 13.280471 1.087914 7.961258 11.016866 9.092060 5.570084 4.490819 13.501484 13.390104 14.004207 1.787137 0.000000 8.296651 5.373884 5.867677 7.072696 9.109321 8.910906 11.023094 11.405172 6.582369 2.096266 6.221055 7.142991 6.763169 4.576250 2.697841 4.961868 8.212713 9.378466 7.313649 9.490000 8.526393 10.657953 6.307491 5.948227 3.963588 2.723809 4.967648 4.030829 12.289858 1.090525 7.316147 10.465918 8.845582 4.173098 4.527939 12.506157 12.288595 13.086624 1.789083 1.786737 0.000000 4.157662 6.559340 5.160207 7.209258 5.357925 3.397901 6.521164 8.246479 5.706505 6.215831 2.098440 4.840521 3.481461 4.594668 4.965412 2.666467 5.109057 6.385314 5.917296 7.280369 7.088601 7.090135 6.100318 4.568110 3.940535 4.963535 2.720783 4.038136 7.464826 7.319991 1.090528 8.289964 7.983145 5.584014 4.554495 7.090078 7.783927 8.373696 7.513761 8.188012 7.329391 0.000000 3.640966 5.499176 3.847892 5.742392 5.059090 2.890874 5.575550 7.228196 5.508371 6.162044 2.095021 3.607446 3.386175 4.572100 4.928317 2.684568 3.991760 5.168769 4.515056 5.882255 5.613747 6.035327 4.758620 4.440322 3.919778 4.918187 2.703474 3.994528 6.710406 7.261416 1.090430 6.871390 6.453810 5.539318 4.500711 6.458054 7.198719 7.482242 7.239847 8.125267 7.488406 1.790277 0.000000 5.186753 7.030544 5.205826 7.165889 6.512757 4.176169 6.972280 8.819536 7.072834 6.697453 2.022664 5.387481 4.857416 5.921718 5.902507 3.740827 5.742237 6.867679 6.225845 7.588384 7.311562 7.611739 6.299143 5.944780 5.065115 5.577686 3.249312 4.366348 7.942182 7.971569 1.087635 8.539911 8.093435 6.888120 4.528071 7.491758 8.474749 8.712448 8.160260 8.717254 8.192983 1.786556 1.786984 0.000000 2.294740 4.728126 4.071834 5.836777 3.459471 2.564623 5.210713 6.416814 3.165456 5.742934 3.378403 2.890280 1.039573 2.425550 3.762316 1.785961 3.152579 4.533833 4.119611 5.437338 5.281815 5.385164 4.536999 2.043424 2.440969 4.411038 2.945624 4.153665 6.324051 6.450628 2.893997 6.481130 6.241588 3.428689 5.088099 6.308767 6.440783 7.245277 6.336646 7.480435 6.384572 2.576847 2.517765 3.926941 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9622,-1.4629,-.3327;-1.5048,2.6592,-.5389;-1.607,1.6416,1.3757;-.978,3.7214,1.2843;2.9407,-1.6971,-1.3893;2.0242,-2.2375,.9068;4.6681,-.4918,.6561;5.3222,1.1761,-.7188;.5933,-.5384,-2.8774;-5.6284,.21,-.2402;-2.5327,-2.1447,2.3551;.7122,.79,.2491;.4082,-1.7368,-.9133;-1.4654,-.7837,-1.9599;-3.5508,-.2973,-1.1258;-1.9984,-1.5287,.1938;1.9326,.3375,.0643;3.0829,1.1313,.1091;.5519,2.0897,.4876;2.8896,2.4961,.3213;1.6052,2.9933,.5187;4.4789,.6163,-.05;-.8886,2.5294,.6615;-.1007,-.9784,-1.9726;-2.3753,-.8788,-.9033;-4.4182,-.3529,-.1086;-2.8738,-1.5452,1.2072;-4.1315,-.9659,1.1096;5.9585,-1.1471,.5225;-5.958,.8762,-1.4812;-1.1941,-2.6859,2.4761;3.7466,3.1574,.3444;1.436,4.047,.692;-1.7992,-.2565,-2.7593;-4.8387,-.9836,1.9253;5.888,-2.0385,1.1398;6.1272,-1.4101,-.5218;6.7464,-.4864,.8834;-5.2763,1.7079,-1.6627;-6.9716,1.2446,-1.3386;-5.9262,.174,-2.3149;-1.0295,-3.4733,1.7397;-.4526,-1.8952,2.3578;-1.1491,-3.097,3.4821;-.2849,-1.8926,-.1544; 0.2398212 0.0988495 0.0865596 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= 774 RedAO= T EigKep= 1.45D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.63D-07 NBFU= 772 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= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63705063294 -2078.63705063 1 2.072106202330e+03 -1.225807529876e+04 4.423131298170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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 3.8666 320.65 0.0001 0.000 119 120 0.70616 -2078.49495410 2 Singlet-A 4.1222 300.77 0.0105 0.000 119 121 0.70585 3 Singlet-A 4.7073 263.39 0.0051 0.000 113 120 0.18570 114 120 0.29154 115 120 0.36686 116 120 0.41300 117 120 0.12511 118 120 -0.17708 4 Singlet-A 4.9482 250.56 0.2205 0.000 119 122 0.66602 5 Singlet-A 4.9674 249.59 0.0100 0.000 116 120 0.12629 117 120 0.15434 118 120 0.64976 6 Singlet-A 5.0224 246.86 0.0289 0.000 112 121 -0.18718 113 121 0.13969 114 121 0.33286 115 121 0.33121 116 120 0.11200 116 121 0.29754 117 121 0.15740 118 121 -0.21965 119 122 0.16074 7 Singlet-A 5.0750 244.30 0.0077 0.000 112 120 -0.22037 114 120 0.11687 116 120 -0.21536 117 120 0.59637 8 Singlet-A 5.1519 240.66 0.0446 0.000 109 120 0.19632 112 120 -0.15046 114 120 0.37362 114 121 0.11594 115 120 0.17410 116 120 -0.29207 116 121 -0.14523 117 120 -0.26045 118 120 0.10863 118 121 -0.16933 9 Singlet-A 5.1905 238.87 0.0299 0.000 112 120 -0.29822 114 120 0.10593 116 121 0.25513 117 120 -0.12529 117 121 0.18963 118 121 0.44389 118 122 0.12525 119 123 0.20271 10 Singlet-A 5.2048 238.21 0.0205 0.000 109 120 0.11183 112 120 0.33218 112 121 -0.10472 114 121 0.30604 116 120 -0.13115 116 121 -0.25724 117 120 0.10239 117 121 0.18766 118 121 0.28491 119 123 0.12517 PT75641.500S 2022-03-19T02:25:15.000 -89.10393 -24.73251 -24.73023 -24.72844 -19.19368 -19.17833 -19.17641 -19.15341 -19.15283 -19.14166 -19.12856 -14.37761 -14.37629 -14.36761 -14.33309 -14.32760 -10.44996 -10.34710 -10.33720 -10.31085 -10.29633 -10.29431 -10.28508 -10.26868 -10.24464 -10.22962 -10.22500 -10.22311 -10.21984 -10.21896 -10.18389 -8.16505 -6.12811 -6.12732 -6.12601 -1.33741 -1.25077 -1.24654 -1.15923 -1.13691 -1.10316 -1.09652 -1.09433 -1.05059 -1.04681 -1.02657 -1.01348 -0.96351 -0.93764 -0.90897 -0.86094 -0.84360 -0.80950 -0.76809 -0.74876 -0.74236 -0.72760 -0.70881 -0.69898 -0.68039 -0.67713 -0.64313 -0.62644 -0.61610 -0.61562 -0.60469 -0.60224 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0.60799 0.61143 0.61953 0.62581 0.63139 0.63833 0.64422 0.64921 0.65198 0.65698 0.66278 0.66594 0.67056 0.67184 0.68111 0.68334 0.69071 0.69548 0.70254 0.70425 0.71669 0.72147 0.72362 0.72870 0.73445 0.73796 0.73940 0.74569 0.75175 0.75553 0.76478 0.76747 0.77082 0.77789 0.78518 0.78767 0.79387 0.79813 0.80350 0.81583 0.82331 0.82938 0.84440 0.84756 0.85781 0.86064 0.87449 0.87792 0.88517 0.89154 0.90117 0.91694 0.91820 0.92257 0.93338 0.93584 0.94440 0.94913 0.95284 0.96382 0.96581 0.97124 0.98294 0.98935 0.99240 1.00251 1.00935 1.01376 1.01482 1.02418 1.02904 1.03170 1.03670 1.04670 1.05276 1.05763 1.06340 1.06808 1.08112 1.08339 1.08730 1.10055 1.10169 1.10929 1.11245 1.11819 1.13063 1.13857 1.14414 1.15063 1.15608 1.16520 1.16780 1.17260 1.17649 1.17965 1.19126 1.20221 1.20567 1.20832 1.22174 1.23043 1.23471 1.24163 1.24553 1.24927 1.25655 1.26315 1.27240 1.27542 1.28454 1.29276 1.29975 1.30811 1.31937 1.32270 1.33627 1.34099 1.35030 1.35515 1.35975 1.36904 1.39172 1.39524 1.39861 1.40857 1.41545 1.42451 1.42793 1.43650 1.44230 1.44978 1.45460 1.46467 1.47329 1.48520 1.49174 1.50144 1.50633 1.51160 1.52094 1.52303 1.53058 1.53697 1.54330 1.54480 1.55164 1.55762 1.56124 1.56768 1.56934 1.57445 1.58906 1.59443 1.59907 1.60988 1.61307 1.62239 1.63256 1.63806 1.64168 1.65352 1.65896 1.66434 1.66977 1.67720 1.68290 1.68997 1.69466 1.70137 1.70728 1.71763 1.71868 1.72212 1.72723 1.73215 1.74607 1.75360 1.75666 1.77453 1.77792 1.78465 1.79757 1.80029 1.80907 1.81606 1.81901 1.82464 1.83574 1.83802 1.85928 1.86932 1.87945 1.90005 1.91140 1.91817 1.92407 1.92871 1.93671 1.94194 1.94742 1.96557 1.97807 1.98457 1.98989 1.99930 2.01622 2.02574 2.02906 2.03842 2.05033 2.07020 2.07267 2.07619 2.08185 2.08812 2.10103 2.11355 2.12211 2.12577 2.12905 2.13747 2.14389 2.16071 2.16319 2.17540 2.19843 2.20564 2.21973 2.22387 2.24334 2.26447 2.29181 2.32484 2.34552 2.36700 2.36990 2.37607 2.41505 2.43144 2.43678 2.44519 2.45017 2.45402 2.46220 2.48118 2.50286 2.50972 2.51764 2.52606 2.52766 2.52855 2.53926 2.54559 2.55497 2.55924 2.56726 2.57531 2.58035 2.59529 2.60955 2.62496 2.65735 2.66245 2.67312 2.67547 2.68242 2.69970 2.71113 2.72248 2.74174 2.75483 2.75821 2.76376 2.77245 2.78184 2.78577 2.79868 2.80241 2.80660 2.80802 2.81901 2.82121 2.83357 2.83519 2.83876 2.84641 2.85165 2.85296 2.87390 2.87873 2.88687 2.88997 2.89324 2.90902 2.91274 2.91707 2.93927 2.94771 2.95540 2.97188 2.97997 2.99250 2.99850 3.00989 3.01718 3.02423 3.02615 3.04619 3.04985 3.05768 3.06759 3.07528 3.09078 3.09622 3.11208 3.12522 3.13602 3.15218 3.17512 3.20415 3.21976 3.22247 3.23513 3.23759 3.26330 3.29053 3.29960 3.33666 3.34334 3.35609 3.36927 3.38162 3.41174 3.42992 3.45889 3.47541 3.49265 3.51394 3.53087 3.54280 3.57010 3.58217 3.59089 3.59489 3.63082 3.68874 3.70062 3.70401 3.72963 3.73983 3.74143 3.75995 3.76478 3.77813 3.78675 3.79401 3.79600 3.79815 3.81808 3.85195 3.87852 3.89296 3.90965 3.91928 3.93338 3.95484 3.96744 3.97726 3.98181 3.99982 4.00030 4.02701 4.03872 4.05504 4.07465 4.07758 4.10083 4.11132 4.16737 4.18510 4.19304 4.21260 4.28664 4.35745 4.40470 4.43487 4.56368 4.60136 4.66828 4.69457 4.74739 4.93795 4.94246 4.96109 5.01531 5.02063 5.03539 5.05018 5.05181 5.07830 5.10769 5.13223 5.15245 5.16972 5.17956 5.19467 5.21176 5.26812 5.28128 5.30727 5.35940 5.37845 5.39773 5.60667 5.76193 5.81884 5.82873 5.84184 6.32310 6.36957 6.39297 6.40654 6.42444 6.48379 6.49090 6.75769 6.76918 8.19257 17.40049 17.45008 17.52503 23.51997 23.65178 23.74050 23.82575 23.83730 23.89384 23.90193 23.92242 23.92431 23.93039 23.93125 23.96740 24.02709 24.10430 24.10871 35.52580 35.59216 35.65757 35.68793 35.72919 49.86523 49.88124 49.92788 49.94684 49.97571 49.99285 50.01438 66.75478 66.76784 66.82364 189.30749 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.489197 -0.069515 -0.038639 -0.115590 -0.171733 -0.194700 -0.067067 -0.318758 -0.386521 -0.210793 -0.212972 0.472957 -0.339686 -0.276014 -0.097116 -0.145304 -0.889303 0.455711 -0.281184 -0.039551 -0.374538 -0.258151 0.730250 0.220328 -0.325753 0.172013 0.327660 -0.410882 -0.237732 -0.251490 -0.276457 0.204969 0.207517 0.380021 0.176970 0.190041 0.193110 0.189812 0.185321 0.187666 0.182492 0.192807 0.194437 0.188088 0.448080 -0.00000 -3.5122 4.7303 4.9753 7.7113 -168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339 9.7650 6.1713 -15.9363 7.5113 32.2303 -2.8339 -54.3414 78.9459 48.0802 16.6752 6.4342 27.9658 -57.4282 9.3723 24.4455 19.6789 -9840.8377 -3162.2564 -1884.5873 -734.2473 787.7239 96.9345 -4.4672 111.9463 -50.2701 -2317.6084 -2103.0950 -855.7938 -4.4237 70.1856 -25.1956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-03-19T00:00:00.000 0 Electronic spectrum flupyrsulfuron_methyl_Na CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6370506 RMSD=7.101e-09 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8496923938 1.0454383617 1.3663507094 0 1.1503936791 -1.0348688763 -2.5992178916 0 1.8751028652 -1.6648173972 -0.6524934912 0 1.1253794832 -3.1420959518 -2.0614728151 0 -3.081634442 1.7782429187 1.0940011749 0 -1.4959139196 0.6947704062 2.7419363076 0 -4.1938453377 -0.7951894236 1.9662106848 0 -5.3233351908 -1.0897396219 0.0329518099 0 -1.3531717971 2.4420175521 -1.2807180469 0 5.3147764336 1.1657424824 -1.6468871871 0 3.2716598363 0.4134570588 2.4911929577 0 -0.6191052462 -0.694087805 -0.1944380092 0 -0.5241033416 1.9162263741 0.8083705819 0 0.8955983322 2.3272476629 -1.0163885558 0 3.1019136995 1.7725084151 -1.3416948864 0 2.0857038344 1.4172870189 0.7817228268 0 -1.810485527 -0.4674831438 0.3131373768 0 -2.9407491491 -1.2475869402 0.0501236693 0 -0.4725028355 -1.7279150343 -1.0199200394 0 -2.7743767161 -2.3019437088 -0.8474896619 0 -1.5209208046 -2.5568348372 -1.3949723159 0 -4.2882264998 -1.0270793114 0.6625695222 0 0.9261793612 -1.8992602125 -1.5792642115 0 -0.3975431162 2.2298684723 -0.5487700288 0 2.081584371 1.8089338055 -0.4889314758 0 4.2334092265 1.2473190952 -0.8578059566 0 3.2213353362 0.8692641734 1.2328634346 0 4.3571869773 0.7608530917 0.4422601144 0 -5.4247537859 -0.4774086544 2.6706775927 0 5.22196107 1.6391202994 -3.0106452804 0 2.0633972802 0.464975127 3.2892763533 0 -3.6236060298 -2.9240869753 -1.1006407395 0 -1.3706523143 -3.3740587011 -2.0867874089 0 0.9458910334 2.5861837984 -1.9955973696 0 5.2740003018 0.3231944819 0.8079585303 0 -5.1219593805 -0.2864175373 3.6965647187 0 -5.8793905525 0.4089951464 2.2283113715 0 -6.1080772138 -1.3248494653 2.6191029715 0 4.4691568362 1.0746906756 -3.5620816643 0 6.2087174969 1.4637222903 -3.4338516174 0 4.9862810152 2.7036385425 -3.0329967127 0 1.7349620977 1.4961260048 3.4238450811 0 1.2747293455 -0.1262816145 2.8229538729 0 2.3427867551 0.0315787384 4.2469079306 0 0.3706782939 1.6111466727 1.2408108241 Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8497,1.0454,1.3664;1.1504,-1.0349,-2.5992;1.8751,-1.6648,-.6525;1.1254,-3.1421,-2.0615;-3.0816,1.7782,1.094;-1.4959,.6948,2.7419;-4.1938,-.7952,1.9662;-5.3233,-1.0897,.033;-1.3532,2.442,-1.2807;5.3148,1.1657,-1.6469;3.2717,.4135,2.4912;-.6191,-.6941,-.1944;-.5241,1.9162,.8084;.8956,2.3272,-1.0164;3.1019,1.7725,-1.3417;2.0857,1.4173,.7817;-1.8105,-.4675,.3131;-2.9407,-1.2476,.0501;-.4725,-1.7279,-1.0199;-2.7744,-2.3019,-.8475;-1.5209,-2.5568,-1.395;-4.2882,-1.0271,.6626;.9262,-1.8993,-1.5793;-.3975,2.2299,-.5488;2.0816,1.8089,-.4889;4.2334,1.2473,-.8578;3.2213,.8693,1.2329;4.3572,.7609,.4423;-5.4248,-.4774,2.6707;5.222,1.6391,-3.0106;2.0634,.465,3.2893;-3.6236,-2.9241,-1.1006;-1.3707,-3.3741,-2.0868;.9459,2.5862,-1.9956;5.274,.3232,.808;-5.122,-.2864,3.6966;-5.8794,.409,2.2283;-6.1081,-1.3248,2.6191;4.4692,1.0747,-3.5621;6.2087,1.4637,-3.4339;4.9863,2.7036,-3.033;1.735,1.4961,3.4238;1.2747,-.1263,2.823;2.3428,.0316,4.2469;.3707,1.6111,1.2408; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 flupyrsulfuron_methyl_Na CONF6 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 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1529 A 1343 A 1343 1966 1529 119 119 3684.2402492032 45 45 45 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 -0.0571464150 PCM SMD-Coulomb. 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9622,-1.4629,-.3327;-1.5048,2.6592,-.5389;-1.607,1.6416,1.3757;-.978,3.7214,1.2843;2.9407,-1.6971,-1.3893;2.0242,-2.2375,.9068;4.6681,-.4918,.6561;5.3222,1.1761,-.7188;.5933,-.5384,-2.8774;-5.6284,.21,-.2402;-2.5327,-2.1447,2.3551;.7122,.79,.2491;.4082,-1.7368,-.9133;-1.4654,-.7837,-1.9599;-3.5508,-.2973,-1.1258;-1.9984,-1.5287,.1938;1.9326,.3375,.0643;3.0829,1.1313,.1091;.5519,2.0897,.4876;2.8896,2.4961,.3213;1.6052,2.9933,.5187;4.4789,.6163,-.05;-.8886,2.5294,.6615;-.1007,-.9784,-1.9726;-2.3753,-.8788,-.9033;-4.4182,-.3529,-.1086;-2.8738,-1.5452,1.2072;-4.1315,-.9659,1.1096;5.9585,-1.1471,.5225;-5.958,.8762,-1.4812;-1.1941,-2.6859,2.4761;3.7466,3.1574,.3444;1.436,4.047,.692;-1.7992,-.2565,-2.7593;-4.8387,-.9836,1.9253;5.888,-2.0385,1.1398;6.1272,-1.4101,-.5218;6.7464,-.4864,.8834;-5.2763,1.7079,-1.6627;-6.9716,1.2446,-1.3386;-5.9262,.174,-2.3149;-1.0295,-3.4733,1.7397;-.4526,-1.8952,2.3578;-1.1491,-3.097,3.4821;-.2849,-1.8926,-.1544; 0.2398212 0.0988495 0.0865596 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= 1343 RedAO= T EigKep= 1.05D-06 NBF= 1343 NBsUse= 1341 1.00D-06 EigRej= 5.67D-07 NBFU= 1341 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= 1486 1486 1486 1486 1486 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.64134964756 -2078.72155327890 -0.080203631343 -2078.79807918001 -0.076525901109 -2078.80363850967 -0.005559329659 -2078.80390579340 -0.000267283735 -2078.80392753574 -0.000021742334 -2078.80393038844 -0.000002852705 -2078.80393064448 -0.000000256042 -2078.80393067541 -0.000000030931 -2078.80393067749 -0.000000002077 -2078.80393067823 -0.000000000741 -2078.80393067844 -0.000000000213 -2078.80393068 12 2.071400111746e+03 -1.225875892969e+04 4.424354139641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242006953 LenY= 4239667583 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. 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66.97449 67.04455 67.06048 190.17669 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.496592 -0.440349 -0.439524 -0.515110 -0.559095 -0.475762 -0.509164 -0.790933 -0.850796 -0.675602 -0.720418 -1.128397 -0.491669 -0.990949 -1.033506 -0.949297 -0.300266 0.983414 0.380297 -0.129563 -0.483051 0.873892 1.993884 1.494379 1.345274 0.906739 0.856624 -0.327153 -0.082114 -0.108151 -0.194797 0.176793 0.173099 0.283179 0.165841 0.169949 0.180001 0.172396 0.184165 0.162015 0.178637 0.192893 0.224073 0.163672 0.437857 -0.00000 -3.7224 4.3983 5.0859 7.6855 -167.2858 -170.8682 -192.4780 6.9318 31.3540 -2.9227 9.5916 6.0091 -15.6007 6.9318 31.3540 -2.9227 -64.4832 75.8189 48.8652 16.0411 2.9977 30.3484 -55.8585 7.7798 24.6423 19.7081 -9821.3576 -3144.4055 -1875.8356 -730.7913 763.7994 89.3973 -2.8245 104.0027 -48.9365 -2308.4777 -2092.2090 -848.1702 -3.8169 66.6536 -25.0515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-03-19T00:00:00.000 0 Single Point flupyrsulfuron_methyl_Na CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.8039307 RMSD=4.900e-09 Dipole=1.8863708,-2.3414452,-0.3196122 Quadrupole=-7.0275001,1.5080599,5.5194403,22.0134332,-12.315682,0.1534544 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8496923938 1.0454383617 1.3663507094 0 1.1503936791 -1.0348688763 -2.5992178916 0 1.8751028652 -1.6648173972 -0.6524934912 0 1.1253794832 -3.1420959518 -2.0614728151 0 -3.081634442 1.7782429187 1.0940011749 0 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