Gaussian 16 GINC-DEPAZ02 APULGAR Optimization propoxycarbazone_Na CONF140 water EM64L-G16RevC.01 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 104 104 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H18N4O7S)] C1[X(C15H18N4O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 380.2480999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2245,.5478,1.5727;4.7269,-.474,-.1856;-2.908,1.7815,1.2361;-2.2313,.0742,2.939;1.1888,2.3971,-.107;.1141,-1.2665,1.6276;-2.0138,1.3175,-1.4965;-4.2124,1.3958,-1.9001;3.1793,1.2132,-.3105;1.5318,.2077,.6424;-.6417,.8148,1.1085;2.568,-.6984,.642;-2.8223,-.7502,.5247;3.5204,-.0562,.0659;-3.3032,-.4774,-.7583;1.8818,1.4071,.0505;.3056,-.1686,1.1705;5.0565,-1.827,.196;-2.9123,-2.0228,1.0678;6.4688,-2.1077,-.2537;4.0246,2.1719,-.9895;-3.8837,-1.5096,-1.4816;-3.4661,-3.0481,.3167;-3.9527,-2.7908,-.9534;-3.2447,.8571,-1.4257;6.6609,-2.0438,-1.7612;-1.8219,2.6043,-2.0955;-.4285,1.7021,.6481;4.3486,-2.5118,-.2767;4.9606,-1.9223,1.2792;-2.5672,-2.2238,2.0709;7.1578,-1.4266,.2514;6.7099,-3.1096,.1084;3.4709,3.0979,-1.1069;4.9175,2.3726,-.4034;4.3052,1.8049,-1.9735;-4.2718,-1.3167,-2.4725;-3.5265,-4.0423,.7361;-4.3945,-3.5855,-1.5381;5.9871,-2.7309,-2.2758;6.4816,-1.0435,-2.1556;7.6802,-2.3202,-2.0303;-2.3679,3.3759,-1.5544;-2.1294,2.6006,-3.1401;-.757,2.8034,-2.0349; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3859304/Gau-11685.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3859304/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/ #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 propoxycarbazone_Na CONF140 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 16 16 16 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 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 2 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 26 26 26 27 27 27 3 4 11 13 14 18 16 17 25 27 25 14 16 21 12 16 17 17 28 14 15 19 22 25 20 29 30 23 31 26 32 33 34 35 36 24 37 24 38 39 40 41 42 43 44 45 1.45 1.4461 1.671 1.7721 1.3014 1.4438 1.2187 1.2046 1.316 1.4323 1.2048 1.3673 1.3606 1.4473 1.3765 1.3825 1.387 1.3669 1.0221 1.285 1.3971 1.3866 1.3876 1.4932 1.5086 1.0925 1.0915 1.3864 1.0796 1.521 1.0926 1.0923 1.0853 1.0867 1.087 1.3875 1.0815 1.3842 1.0807 1.081 1.0914 1.0901 1.0899 1.0892 1.0889 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 3 3 3 4 4 11 14 25 14 14 16 12 12 16 1 1 17 10 1 1 15 2 2 9 13 13 22 5 5 9 6 6 10 2 2 2 20 20 29 13 13 23 18 18 18 26 26 32 9 9 9 34 34 35 15 15 24 19 19 24 22 22 23 7 7 8 20 20 20 40 40 41 7 7 7 43 43 44 1 1 1 1 1 1 2 7 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 11 13 11 13 13 18 27 16 21 21 16 17 17 17 28 28 14 15 19 19 9 12 12 22 25 25 9 10 10 10 11 11 20 29 30 29 30 30 23 31 31 26 32 33 32 33 33 34 35 36 35 36 36 24 37 37 24 38 38 23 39 39 8 15 15 40 41 42 41 42 42 43 44 45 44 45 45 119.7184 104.2423 109.0838 108.6139 108.5018 105.8048 117.4746 117.524 107.2837 126.7577 125.9493 112.3538 119.1462 128.4726 121.9329 117.4821 120.0256 103.2457 121.0734 117.5464 121.1097 118.4334 127.8326 113.7341 118.5146 124.856 116.6293 128.5855 128.0333 103.3811 122.1583 124.246 113.5941 108.015 108.971 108.9103 111.1583 111.2137 108.5236 119.4969 120.932 119.5677 113.9456 109.6667 106.1676 110.6318 109.833 106.2239 108.537 110.4357 110.5951 108.6613 108.7764 109.7844 120.6131 119.6692 119.7107 120.0049 119.4902 120.4994 120.2292 119.5552 120.2146 125.0025 111.9219 122.9597 111.2809 112.1103 110.6186 107.7968 107.5355 107.2901 111.1903 111.1214 105.8439 109.7168 109.5238 109.3574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 4 4 13 13 3 3 4 4 11 11 18 18 14 14 14 27 27 25 25 25 16 16 21 21 14 14 21 21 14 14 14 16 16 16 16 17 12 12 17 17 12 12 16 16 1 1 28 28 10 10 1 1 19 19 1 1 15 15 13 13 25 25 13 13 22 22 2 2 2 29 29 29 30 30 30 13 13 31 31 18 18 18 32 32 32 33 33 33 15 15 37 37 19 19 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 14 14 18 18 18 25 25 27 27 27 14 14 14 14 16 16 16 16 21 21 21 21 21 21 12 12 16 16 16 16 17 17 17 17 17 17 17 17 14 14 15 15 15 15 19 19 19 19 22 22 22 22 25 25 25 25 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 17 28 17 28 17 28 15 19 15 19 15 19 9 12 20 29 30 8 15 43 44 45 2 12 2 12 5 10 5 10 34 35 36 34 35 36 14 14 5 9 5 9 6 11 6 11 6 10 6 10 2 9 22 25 22 25 23 31 23 31 24 37 24 37 7 8 7 8 26 32 33 26 32 33 26 32 33 24 38 24 38 40 41 42 40 41 42 40 41 42 23 39 23 39 22 39 22 39 -174.8139 -3.395 56.4908 -132.0903 -59.8265 111.5924 28.6499 -145.4394 160.6342 -13.4551 -82.9724 102.9382 -178.763 1.2311 177.1469 56.2732 -61.9479 4.8931 -178.9362 59.8931 -62.6311 178.7491 179.6592 -0.3357 0.7217 -179.2732 -179.5978 0.3918 -0.6493 179.3403 -177.6388 -58.6205 63.108 3.6144 122.6327 -115.6388 0.1584 178.4134 179.6385 -0.3511 1.5853 -178.4044 -0.1988 -179.7621 177.7396 -1.8236 -4.5347 175.018 -175.7403 3.8124 -179.8854 0.1089 -173.5212 6.3769 0.357 -179.7448 175.2925 -4.031 1.2055 -178.1181 -1.6247 179.3425 178.4687 -0.5641 56.7329 -127.0053 -123.3672 52.8946 -62.7426 61.8783 176.2422 56.7576 -178.6214 -64.2575 177.7986 -57.5805 56.7834 -1.5126 179.341 177.8203 -1.326 -56.6995 64.1167 -176.1731 179.1975 -59.9863 59.7239 62.2509 -176.9329 -57.2227 1.3332 -179.0321 -179.6344 0.0003 0.2625 -179.3697 179.4001 -0.2321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1130 737 2847.0143224201 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= 710 RedAO= T EigKep= 1.96D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.44D-07 NBFU= 708 Berny optimization. local minimum Step number 27 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00249 0.00415 0.00428 0.00530 0.00571 0.00710 0.01181 0.01259 0.01341 0.01651 0.01687 0.01897 0.01936 0.02059 0.02253 0.02265 0.02267 0.02272 0.02276 0.02284 0.02422 0.02555 0.02730 0.02866 0.03131 0.03609 0.03700 0.04903 0.05055 0.05377 0.05504 0.05543 0.05589 0.05643 0.06542 0.07625 0.07884 0.08595 0.10340 0.10598 0.10787 0.11257 0.11413 0.12354 0.13559 0.14814 0.15515 0.15702 0.15914 0.15986 0.15995 0.15999 0.16000 0.16002 0.16003 0.16010 0.16029 0.16088 0.16094 0.16386 0.19750 0.21624 0.21935 0.22002 0.22122 0.22648 0.23260 0.24568 0.24816 0.24846 0.24991 0.24998 0.25002 0.25015 0.25050 0.25108 0.25275 0.25761 0.26888 0.28833 0.29921 0.30458 0.31325 0.32336 0.33425 0.34520 0.34557 0.34579 0.34658 0.34712 0.34806 0.34861 0.34919 0.35014 0.35157 0.35237 0.35369 0.35508 0.35825 0.35883 0.35945 0.36099 0.37970 0.38238 0.39210 0.40225 0.43115 0.43383 0.43527 0.45023 0.46697 0.47230 0.47875 0.48046 0.49105 0.50344 0.50828 0.52764 0.58606 0.63949 0.68380 0.70149 0.89825 0.96633 0.97545 1.02291 1.03561 1.42776 -3.09038339e-09 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 A76 A77 A78 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.76581 2.75871 3.20731 3.39863 2.47950 2.77797 2.31604 2.29599 2.51493 2.74681 2.29602 2.60350 2.59050 2.75905 2.64910 2.64646 2.63982 2.61186 1.93607 2.45543 2.65486 2.63116 2.63572 2.83083 2.85902 2.06433 2.06236 2.63220 2.04269 2.89040 2.06869 2.06912 2.05600 2.05886 2.05868 2.63313 2.04662 2.62923 2.04635 2.04700 2.06847 2.06563 2.06552 2.06045 2.05939 2.05149 2.08397 1.80971 1.91481 1.88424 1.89372 1.86468 2.04713 2.03742 1.87915 2.20996 2.19407 1.95395 2.08244 2.24662 2.12164 2.00629 2.06347 1.79847 2.12379 2.03798 2.11852 2.06313 2.23264 1.98741 2.06344 2.18249 2.03726 2.24457 2.23283 1.80578 2.13359 2.16919 1.98036 1.87393 1.88143 1.87957 1.95350 1.95863 1.91327 2.08344 2.09797 2.10173 1.98061 1.90237 1.85809 1.93142 1.92244 1.86396 1.88057 1.91750 1.91523 1.91524 1.91510 1.91982 2.10723 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0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00004 0.00000 -0.00000 0.00001 0.00003 0.00019 -0.00005 -0.00003 -0.00023 -0.00021 -0.00005 -0.00003 0.00014 0.00016 0.00014 0.00012 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00008 0.00004 0.00008 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00007 -0.00006 -0.00004 -0.00006 -0.00000 -0.00001 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00007 -0.00008 -0.00009 -0.00001 -0.00001 -0.00003 -0.00003 -0.00009 -0.00010 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 2.76578 2.75869 3.20728 3.39863 2.47949 2.77799 2.31605 2.29599 2.51493 2.74680 2.29602 2.60351 2.59051 2.75903 2.64909 2.64645 2.63983 2.61188 1.93607 2.45544 2.65486 2.63117 2.63572 2.83085 2.85901 2.06433 2.06236 2.63221 2.04269 2.89039 2.06869 2.06913 2.05600 2.05886 2.05868 2.63314 2.04662 2.62923 2.04635 2.04700 2.06847 2.06564 2.06552 2.06045 2.05940 2.05149 2.08398 1.80969 1.91482 1.88423 1.89373 1.86466 2.04714 2.03743 1.87915 2.20996 2.19407 1.95395 2.08244 2.24662 2.12169 2.00631 2.06346 1.79848 2.12379 2.03800 2.11850 2.06313 2.23265 1.98740 2.06345 2.18250 2.03723 2.24455 2.23284 1.80579 2.13358 2.16920 1.98036 1.87392 1.88142 1.87955 1.95351 1.95865 1.91327 2.08345 2.09797 2.10172 1.98061 1.90237 1.85810 1.93142 1.92245 1.86395 1.88057 1.91751 1.91523 1.91523 1.91509 1.91982 2.10722 2.07425 2.10162 2.09456 2.08460 2.10394 2.09875 2.08636 2.09807 2.17290 1.95951 2.14966 1.93469 1.94256 1.93309 1.88428 1.88495 1.88210 1.91037 1.91758 1.83327 1.92791 1.93500 1.93744 -2.96521 -0.27898 1.09096 -2.50599 -0.94284 1.74340 0.54434 -2.51657 2.84913 -0.21179 -1.40658 1.81569 3.13737 -0.00269 3.10416 0.99661 -1.06642 0.09640 -3.09470 1.07138 -1.04846 -3.13340 -3.13746 0.00281 0.00130 3.14157 3.14109 -0.00293 0.00230 3.14147 3.12080 -1.07650 1.03638 -0.02412 2.06177 -2.10854 -0.00073 3.12248 3.14152 0.00233 0.02048 -3.11871 -0.02604 3.10628 3.09369 -0.05718 -0.24372 2.90737 -2.91568 0.23540 3.13886 -0.00126 -3.04378 0.09592 0.01342 -3.13006 3.07289 -0.05883 0.01171 -3.12000 -0.02831 3.12736 3.11501 -0.01250 0.94333 -2.24701 -2.20013 0.89272 -1.11786 1.04303 3.04772 0.94352 3.10441 -1.17408 3.10330 -1.01900 0.98570 -0.02229 3.13323 3.10940 -0.01826 -1.01196 1.08552 -3.10401 3.12625 -1.05945 1.03420 1.06918 -3.11653 -1.02287 0.01820 -3.12696 -3.13769 0.00033 0.00764 -3.13036 3.13514 -0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001238 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.208061e-09 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 2 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 26 26 26 27 27 27 3 4 11 13 14 18 16 17 25 27 25 14 16 21 12 16 17 17 28 14 15 19 22 25 20 29 30 23 31 26 32 33 34 35 36 24 37 24 38 39 40 41 42 43 44 45 1.4636 1.4598 1.6972 1.7985 1.3121 1.47 1.2256 1.215 1.3308 1.4535 1.215 1.3777 1.3708 1.46 1.4018 1.4004 1.3969 1.3821 1.0245 1.2994 1.4049 1.3924 1.3948 1.498 1.5129 1.0924 1.0914 1.3929 1.0809 1.5295 1.0947 1.0949 1.088 1.0895 1.0894 1.3934 1.083 1.3913 1.0829 1.0832 1.0946 1.0931 1.093 1.0903 1.0898 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 3 3 3 4 4 11 14 25 14 14 16 12 12 16 1 1 17 10 1 1 15 2 2 9 13 13 22 5 5 9 6 6 10 2 2 2 20 20 29 13 13 23 18 18 18 26 26 32 9 9 9 34 34 35 15 15 24 19 19 24 22 22 23 7 7 8 20 20 20 40 40 41 7 7 7 43 43 44 1 1 1 1 1 1 2 7 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 11 13 11 13 13 18 27 16 21 21 16 17 17 17 28 28 14 15 19 19 9 12 12 22 25 25 9 10 10 10 11 11 20 29 30 29 30 30 23 31 31 26 32 33 32 33 33 34 35 36 35 36 36 24 37 37 24 38 38 23 39 39 8 15 15 40 41 42 41 42 42 43 44 45 44 45 45 119.4028 103.6887 109.7108 107.9588 108.5019 106.838 117.2919 116.7355 107.6676 126.6214 125.7107 111.953 119.3152 128.7216 121.5612 114.952 118.2282 103.045 121.6844 116.7675 121.382 118.2087 127.9209 113.8703 118.2262 125.0475 116.7261 128.6044 127.9317 103.4637 122.2458 124.2853 113.4665 107.3683 107.7977 107.6915 111.9272 112.2211 109.6223 119.3726 120.2046 120.4204 113.4807 108.9981 106.4607 110.6623 110.148 106.7972 107.7486 109.8648 109.7345 109.735 109.7269 109.9974 120.7351 118.8455 120.4144 120.0094 119.4386 120.5471 120.2498 119.5396 120.2103 124.4981 112.2722 123.1658 110.849 111.3008 110.7573 107.9615 107.9999 107.8367 109.4554 109.8699 105.0388 110.4608 110.8674 111.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 4 4 13 13 3 3 4 4 11 11 18 18 14 14 14 27 27 25 25 25 16 16 21 21 14 14 21 21 14 14 14 16 16 16 16 17 12 12 17 17 12 12 16 16 1 1 28 28 10 10 1 1 19 19 1 1 15 15 13 13 25 25 13 13 22 22 2 2 2 29 29 29 30 30 30 13 13 31 31 18 18 18 32 32 32 33 33 33 15 15 37 37 19 19 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 14 14 18 18 18 25 25 27 27 27 14 14 14 14 16 16 16 16 21 21 21 21 21 21 12 12 16 16 16 16 17 17 17 17 17 17 17 17 14 14 15 15 15 15 19 19 19 19 22 22 22 22 25 25 25 25 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 17 28 17 28 17 28 15 19 15 19 15 19 9 12 20 29 30 8 15 43 44 45 2 12 2 12 5 10 5 10 34 35 36 34 35 36 14 14 5 9 5 9 6 11 6 11 6 10 6 10 2 9 22 25 22 25 23 31 23 31 24 37 24 37 7 8 7 8 26 32 33 26 32 33 26 32 33 24 38 24 38 40 41 42 40 41 42 40 41 42 23 39 23 39 22 39 22 -169.8815 -15.9785 62.52 -143.577 -54.0074 99.8956 31.1933 -144.184 163.2461 -12.1312 -80.5877 104.0349 179.7542 -0.1578 177.8685 57.1153 -61.0882 5.5288 -177.3073 61.395 -60.0624 -179.5215 -179.7625 0.1615 0.0728 179.9968 179.9689 -0.1693 0.1317 179.9935 178.8114 -61.6757 59.3827 -1.3819 118.131 -120.8106 -0.0433 178.894 179.9986 0.1355 1.1862 -178.6769 -1.4894 177.9782 177.2473 -3.2851 -13.9721 166.573 -167.0571 13.4879 179.8438 -0.0713 -174.3981 5.4911 0.7669 -179.3439 176.0644 -3.3706 0.6721 -178.7629 -1.6207 179.1854 178.4809 -0.713 54.0513 -128.7409 -126.058 51.1497 -64.0432 59.7669 174.6281 54.0651 177.8752 -67.2636 177.8102 -58.3797 56.4815 -1.2763 179.5215 178.1574 -1.0448 -57.9759 62.2009 -177.8412 179.1258 -60.6974 59.2605 61.2636 -178.5596 -58.6018 1.0431 -179.162 -179.7757 0.0192 0.436 -179.3575 179.6293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0517420083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2480999999998 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4.749280 5.830118 1.780635 1.784828 0.000000 4.939825 9.054462 5.099949 5.998286 6.842651 5.985929 3.645137 2.757604 7.896098 6.593037 5.573216 7.351442 3.383153 8.044555 2.139124 6.982067 5.903646 9.499718 3.872947 10.750859 8.830547 1.083026 3.397819 2.154629 2.620090 10.653202 4.692539 5.676904 8.753855 9.810714 4.953577 11.479041 11.238993 8.684080 9.833930 8.841140 0.000000 4.868055 9.040316 5.920146 4.859809 8.025472 4.719380 6.038378 6.114686 8.563902 6.607169 5.730613 6.959065 3.384091 8.117986 3.890086 7.702194 5.500397 8.913166 2.143709 10.262223 9.908904 3.398887 1.082883 2.154049 5.385476 10.634840 7.479601 6.497084 8.097824 8.840440 2.472538 11.048503 10.382500 10.105861 10.655891 10.104825 4.297076 0.000000 5.649143 9.558951 6.293248 6.213878 8.217387 5.990537 5.504834 5.011891 8.883993 7.268710 6.428729 7.727866 3.855047 8.655895 3.399389 8.058380 6.396216 9.633329 3.394417 10.884647 10.032698 2.145511 2.150784 1.083225 4.608717 10.920485 6.798499 6.885834 8.747847 9.827013 4.291167 11.727284 11.141672 10.110431 10.944354 10.042743 2.475744 2.486757 0.000000 9.723731 3.363132 10.654432 10.263509 7.460317 7.269880 8.875371 10.785465 5.307205 6.160777 8.362250 4.972894 9.433122 4.378814 9.539625 6.370101 7.205350 2.797604 9.536895 2.174701 5.540655 9.756619 9.726485 9.838441 9.765938 1.094587 9.363174 8.403040 2.588116 3.796116 9.694255 3.083112 2.522835 6.545154 5.689383 4.911253 10.057776 10.007483 10.199230 0.000000 9.608550 2.673423 10.368463 10.240058 6.658570 7.414577 8.575225 10.615528 4.408677 5.824864 8.084874 4.800223 9.576735 3.811963 9.650430 5.669432 7.078127 2.835941 9.908025 2.179221 4.243674 10.067254 10.285816 10.366103 9.634509 1.093086 8.816104 7.943950 3.145245 3.843977 10.078734 2.532727 3.081260 5.248007 4.255693 3.558233 10.338833 10.716090 10.852197 1.769433 0.000000 10.991013 3.946222 11.866163 11.490163 8.297973 8.538389 10.171743 12.182178 5.999677 7.214438 9.510441 6.019052 10.895146 5.196712 11.046240 7.240963 8.385856 3.486225 11.059516 2.172371 5.908557 11.368679 11.353942 11.508989 11.169618 1.093025 10.507692 9.479514 3.781334 4.326981 11.151559 2.515605 2.503851 6.940646 5.762451 5.290590 11.673593 11.649579 11.916679 1.769814 1.766768 0.000000 4.190382 8.039905 3.238405 5.565121 3.780792 6.116188 2.087437 2.731315 5.902328 5.357552 4.051103 6.657090 4.623335 6.858444 4.038196 4.780947 5.142672 9.134535 6.014409 10.365524 6.333390 5.132453 6.784645 6.411797 2.670925 10.417679 1.090342 3.258264 8.939771 9.355329 6.641405 10.641379 11.197478 5.619890 7.213808 6.737094 5.165501 7.854914 7.276131 10.326740 9.730119 11.427855 0.000000 5.136309 7.780688 4.535731 6.592602 4.217180 6.487473 2.092181 2.654782 5.843458 5.577072 4.827610 6.667255 5.015460 6.738920 4.068050 4.978581 5.578461 8.854457 6.316877 9.968244 6.158169 4.797610 6.789833 6.137952 2.667682 9.772920 1.089784 4.087975 8.545864 9.270134 7.115766 10.349723 10.813506 5.536563 7.171102 6.269553 4.543089 7.855705 6.831935 9.572681 9.052624 10.745738 1.790868 0.000000 4.494471 6.435107 4.051722 5.861233 2.475068 5.499522 2.027365 3.737844 4.308129 4.196923 3.692802 5.358354 4.865270 5.339235 4.375267 3.379597 4.412495 7.607925 6.164040 8.748772 4.639521 5.411949 6.918515 6.597200 3.232846 8.724484 1.085600 2.773516 7.466627 7.933595 6.752065 9.008440 9.632234 3.975370 5.584998 4.965054 5.485677 7.945954 7.443289 8.681031 7.990827 9.710384 1.791826 1.792873 0.000000 C15H18N4O7S 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5092,.0217,-1.5418;-4.6234,-.1303,.0586;3.2414,1.2873,-1.4755;2.6296,-.8144,-2.7324;-.8719,2.4333,-.5973;.0124,-1.6359,-1.3662;1.9481,1.5875,1.1558;4.055,1.6848,1.9497;-2.9476,1.4411,-.1677;-1.3352,.128,-.8082;.8845,.4894,-1.3927;-2.4513,-.6996,-.6221;2.8974,-.9799,-.0993;-3.3743,.1333,-.2444;3.2065,-.3981,1.1415;-1.6261,1.4695,-.531;-.1211,-.4395,-1.2024;-5.0586,-1.5313,-.0355;2.9745,-2.3564,-.2941;-6.5036,-1.5862,.4094;-3.7488,2.597,.2244;3.6119,-1.236,2.1802;3.3525,-3.1763,.7665;3.6745,-2.6161,1.9987;3.1382,1.0671,1.4455;-6.7051,-1.1981,1.8751;1.7936,3.0187,1.357;.739,1.4402,-1.04;-4.4098,-2.1266,.6109;-4.9336,-1.8484,-1.0723;2.7517,-2.782,-1.2624;-7.1028,-.9458,-.2457;-6.841,-2.6143,.2417;-3.1028,3.4721,.1992;-4.5746,2.729,-.4738;-4.1334,2.4528,1.2334;3.8655,-.7968,3.1372;3.4053,-4.2477,.6184;3.979,-3.2499,2.8228;-6.1191,-1.8467,2.534;-6.3975,-.1653,2.0582;-7.7566,-1.2896,2.159;2.4929,3.5534,.7135;1.9721,3.2671,2.4029;.7674,3.2336,1.0755; 0.2957553 0.0991158 0.0927391 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= 723 723 723 723 723 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= 710 RedAO= T EigKep= 2.04D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 9.54D-07 NBFU= 708 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= 722 722 722 722 722 MxSgAt= 45 MxSgA2= 45. 1 -4.72099311e+00 -2.47350308e-01 3.00934471e+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 8 8 8 8 8 8 8 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 1 1 1 1 0.000008388 -0.004898531 -0.004724704 0.009118238 0.004466244 -0.004809278 -0.006589654 0.014777929 -0.002035804 -0.000454376 -0.004141304 0.016176398 -0.008513679 0.012436437 -0.002405234 -0.002793147 -0.017388494 0.006910837 0.011183610 -0.001207414 0.002239423 -0.013677249 0.009104942 -0.006902480 0.004363164 0.004007473 -0.002909855 -0.008148691 0.000302648 0.002748929 0.001822949 0.007290490 0.000959538 -0.000112406 -0.016876893 0.006636463 -0.001765356 -0.002161625 -0.000329936 0.005353844 0.002194807 -0.002585577 -0.000779784 0.001987208 -0.001862841 0.001555246 0.002290221 -0.001329395 0.001106079 0.006855359 -0.002907395 0.002443784 -0.010810176 0.004064378 0.001272601 -0.003224897 0.004799365 0.002071033 -0.001195459 0.001566065 0.003906763 0.005861844 -0.003565792 -0.001819345 -0.001512589 -0.004715757 0.000062738 -0.004240777 0.001877915 -0.002089463 -0.003107393 -0.002785419 0.001253684 -0.010459287 0.004016115 0.001234222 -0.000012202 -0.003397267 0.004508371 0.010908896 -0.004919540 -0.000436096 0.001279362 -0.002566553 -0.001099599 0.000952708 -0.001288069 -0.000742316 0.001598515 0.000784656 0.000903653 0.001484438 0.000940295 0.000160196 0.001868618 0.000682626 0.000371666 -0.001889552 0.000607825 -0.002479185 0.001100894 0.000514761 0.001665231 -0.000959896 0.001545788 0.000556435 -0.001960587 -0.001363276 -0.000065961 0.001638004 -0.000826570 -0.000072436 -0.001396675 0.000726483 -0.000736553 -0.001172901 -0.000914686 -0.001845944 -0.001429096 -0.000542464 -0.001042783 0.002212393 0.000166311 0.002303363 -0.000622969 -0.000421716 -0.002013573 -0.001029601 0.001974709 -0.001853325 -0.001949943 -0.000890974 0.001905661 -0.000971169 0.001061703 0.017388494 0.004791924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1726.64376087205 -1726.64376151072 -0.000000638678 -1726.64376149921 0.000000011510 -1726.64376152226 -0.000000023046 -1726.64376152240 -0.000000000143 -1726.64376152260 -0.000000000201 -1726.64376152257 0.000000000033 -1726.64376152263 -0.000000000056 -1726.64376152 8 1.720972988530e+03 -9.726655795424e+03 3.441787858916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245620805 LenY= 4245076899 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) PT300837.100S 2022-06-10T03:38:06.000 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 O O O O O O O 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 H H H H 0.962137 -0.181676 -0.337205 -0.155479 -0.450087 -0.340044 -0.045363 -0.344634 -0.406366 -0.410906 -0.508802 0.085898 -0.118238 0.294755 0.440079 0.311885 0.264296 -0.048134 0.018554 -0.346247 -0.216449 -0.149771 -0.479798 -0.292381 -0.353144 -0.467664 -0.278901 0.433801 0.197987 0.200661 0.202000 0.168187 0.173786 0.200719 0.201261 0.206449 0.183819 0.182204 0.183983 0.149016 0.146905 0.153934 0.189933 0.187095 0.191948 -0.00000 -89.10547 -19.19083 -19.18877 -19.15236 -19.15192 -19.13636 -19.13585 -19.13389 -14.42225 -14.39608 -14.38366 -14.35666 -10.35471 -10.34096 -10.33091 -10.32411 -10.24180 -10.23200 -10.22808 -10.22108 -10.21341 -10.20778 -10.20227 -10.19889 -10.19740 -10.16942 -10.15377 -8.16630 -6.12958 -6.12871 -6.12700 -1.15996 -1.14384 -1.13148 -1.11128 -1.08958 -1.04960 -1.04679 -1.04394 -0.97619 -0.95647 -0.89866 -0.86663 -0.80441 -0.79997 -0.79455 -0.76227 -0.74061 -0.72642 -0.70902 -0.67306 -0.65484 -0.64400 -0.64040 -0.61952 -0.59575 -0.59279 -0.58839 -0.57289 -0.55029 -0.53965 -0.53398 -0.52605 -0.51162 -0.50746 -0.50357 -0.49600 -0.49461 -0.48790 -0.48455 -0.47920 -0.47209 -0.47035 -0.45956 -0.43925 -0.43465 -0.43304 -0.42924 -0.41696 -0.41514 -0.41128 -0.40047 -0.39735 -0.39177 -0.38644 -0.38366 -0.37320 -0.36990 -0.36382 -0.36181 -0.35019 -0.34803 -0.34774 -0.34466 -0.33983 -0.33028 -0.32478 -0.32095 -0.31539 -0.31388 -0.30633 -0.28973 -0.28113 -0.25488 -0.07512 -0.04732 -0.04226 -0.00326 -0.00029 0.00684 0.01585 0.01947 0.02041 0.02326 0.02565 0.02820 0.03298 0.03442 0.03683 0.04176 0.04340 0.04612 0.04945 0.05055 0.05350 0.05598 0.05918 0.06474 0.06725 0.06970 0.07196 0.07373 0.08054 0.08130 0.08272 0.08501 0.08738 0.09073 0.09401 0.09671 0.09787 0.10329 0.10723 0.10934 0.11341 0.11643 0.12150 0.12338 0.12686 0.12812 0.12907 0.13143 0.13871 0.14117 0.14208 0.14545 0.15051 0.15241 0.15523 0.15768 0.16008 0.16147 0.16570 0.16971 0.17045 0.17426 0.17477 0.17810 0.18452 0.18646 0.19048 0.19063 0.19408 0.19756 0.19994 0.20243 0.20379 0.20530 0.20590 0.21048 0.21187 0.21716 0.21817 0.22102 0.22299 0.22403 0.22810 0.23198 0.23303 0.23581 0.23921 0.24100 0.24202 0.24644 0.24738 0.24890 0.25479 0.25555 0.25683 0.26152 0.26447 0.26722 0.26935 0.27232 0.27278 0.27530 0.27669 0.28156 0.28459 0.28722 0.29151 0.29693 0.29882 0.29979 0.30274 0.30479 0.30681 0.31208 0.31340 0.31726 0.32105 0.32340 0.32780 0.33058 0.33230 0.33352 0.34060 0.34250 0.34509 0.34870 0.35238 0.35565 0.36062 0.36426 0.36869 0.37023 0.37602 0.37863 0.38090 0.38996 0.39159 0.39461 0.39774 0.40584 0.40695 0.41127 0.41434 0.42343 0.42372 0.42781 0.43615 0.44085 0.45227 0.45767 0.46038 0.46589 0.47114 0.47409 0.47838 0.48361 0.48925 0.49134 0.49723 0.49972 0.50928 0.51388 0.51805 0.52801 0.52933 0.53273 0.53445 0.53789 0.54735 0.55188 0.56170 0.56401 0.56574 0.57252 0.57924 0.58176 0.58613 0.59706 0.60135 0.60151 0.60850 0.61658 0.62150 0.62887 0.63280 0.64595 0.64682 0.65415 0.65850 0.66685 0.66940 0.67601 0.67963 0.68574 0.69134 0.69463 0.69753 0.70301 0.70657 0.71039 0.71425 0.71772 0.72110 0.72522 0.73040 0.73580 0.73792 0.74564 0.75311 0.76106 0.76585 0.77017 0.77611 0.77986 0.78966 0.79579 0.80281 0.80889 0.81277 0.82186 0.82609 0.83754 0.84094 0.84566 0.85887 0.86962 0.87601 0.87881 0.88942 0.89734 0.90845 0.91370 0.91795 0.92431 0.93309 0.93757 0.94799 0.96006 0.96844 0.97183 0.97677 0.97792 0.99316 1.00356 1.01350 1.01900 1.02156 1.03097 1.03215 1.03517 1.04652 1.06000 1.06244 1.07065 1.07520 1.08645 1.09510 1.10126 1.10603 1.11712 1.12059 1.12556 1.13815 1.15183 1.15680 1.16514 1.17082 1.17287 1.18042 1.18311 1.18554 1.19752 1.20550 1.20625 1.20997 1.22092 1.23261 1.23712 1.24187 1.24538 1.24858 1.25839 1.26110 1.27103 1.27479 1.27793 1.28280 1.29789 1.31438 1.32395 1.32884 1.33900 1.33939 1.34761 1.36071 1.39326 1.40034 1.40804 1.42170 1.42359 1.44010 1.44401 1.45301 1.46857 1.47025 1.47443 1.48514 1.48796 1.49528 1.50557 1.50758 1.51340 1.51970 1.54276 1.54489 1.55232 1.55562 1.55902 1.56542 1.56659 1.58075 1.58737 1.59009 1.60042 1.60660 1.61184 1.61438 1.62415 1.63640 1.65613 1.65861 1.66335 1.66460 1.67675 1.67818 1.68602 1.69205 1.70146 1.70737 1.71698 1.72562 1.73571 1.74113 1.74378 1.75528 1.76375 1.76728 1.77028 1.77823 1.79180 1.80115 1.80900 1.81580 1.83109 1.83217 1.83324 1.84280 1.85863 1.86779 1.87323 1.88230 1.89023 1.89834 1.90394 1.91601 1.92464 1.94096 1.95941 1.96409 1.96670 1.97859 1.98584 1.99910 2.00800 2.01727 2.02281 2.03389 2.04591 2.05450 2.05947 2.06209 2.07419 2.08262 2.09220 2.10687 2.11327 2.12750 2.13909 2.15095 2.16141 2.17338 2.17975 2.20947 2.21744 2.23491 2.23800 2.25264 2.26626 2.27075 2.27683 2.32982 2.33841 2.34207 2.35778 2.37157 2.38335 2.39243 2.40447 2.41243 2.43588 2.45115 2.45943 2.46263 2.46967 2.48092 2.49935 2.51064 2.52651 2.53004 2.53433 2.54555 2.55184 2.55293 2.56290 2.57336 2.58124 2.58373 2.59768 2.61097 2.61553 2.63118 2.63742 2.64393 2.65491 2.65967 2.67476 2.67621 2.68777 2.70175 2.70715 2.72202 2.73480 2.74287 2.74917 2.75869 2.76362 2.76864 2.78679 2.79137 2.79912 2.80440 2.80983 2.81593 2.81806 2.82510 2.83054 2.83420 2.83793 2.84044 2.84802 2.85153 2.85639 2.87572 2.88514 2.89407 2.89825 2.89964 2.90273 2.90780 2.92046 2.92684 2.94160 2.94301 2.95456 2.96561 2.98342 3.00259 3.02746 3.03240 3.03747 3.05148 3.06039 3.06287 3.08429 3.09714 3.10703 3.12438 3.14158 3.17557 3.19500 3.20639 3.23144 3.23895 3.24459 3.24980 3.28816 3.33634 3.34324 3.34471 3.36488 3.36639 3.38293 3.40125 3.41623 3.47516 3.48429 3.51007 3.52846 3.54589 3.56211 3.56738 3.57502 3.58836 3.59868 3.60904 3.67860 3.72965 3.74911 3.77313 3.78797 3.79988 3.81153 3.82472 3.83645 3.84463 3.84754 3.85201 3.88025 3.92878 3.95481 3.97145 3.98613 3.99797 4.02421 4.03464 4.03920 4.06734 4.08109 4.11376 4.14147 4.16158 4.19043 4.28732 4.33099 4.33313 4.56381 4.68583 4.79969 4.82571 4.95616 5.01113 5.03710 5.06118 5.06631 5.07271 5.07786 5.08788 5.10145 5.10869 5.15179 5.16971 5.19921 5.21640 5.31360 5.34096 5.37854 5.40247 5.49734 5.59778 5.76203 5.83497 5.85273 5.88778 8.19012 17.37290 17.42931 17.57753 23.56323 23.82112 23.83871 23.85606 23.86242 23.87430 23.90959 23.92880 23.93209 23.94281 23.94994 23.99080 24.04643 24.07038 24.16909 35.45850 35.51740 35.56823 35.66171 49.87615 49.88739 49.93139 49.95166 49.99265 50.01940 50.05117 189.30622 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 O O O O O O O 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 H H H H 0.821552 -0.190432 -0.332425 -0.176097 -0.432767 -0.338219 -0.061384 -0.344511 -0.395080 -0.309428 -0.397550 -0.012046 -0.070971 0.296678 0.416415 0.281657 0.199056 -0.043079 0.027704 -0.355929 -0.211044 -0.137659 -0.466732 -0.300255 -0.280342 -0.468181 -0.284275 0.407479 0.201031 0.205076 0.204231 0.169858 0.175997 0.201126 0.203609 0.203184 0.186298 0.185437 0.186861 0.150001 0.147523 0.155204 0.193079 0.188471 0.200878 -0.00000 -4.83530016e+00 -3.62575766e-01 3.10493002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.2901 -0.9216 7.8919 14.6348 -144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069 11.4885 6.3082 -17.7967 -24.4260 12.3765 -8.9069 -365.1944 -3.1124 51.2572 -12.5065 -109.5580 30.1556 -32.4557 1.4089 40.0051 -34.6462 -11017.5349 -2530.0198 -1909.1932 -161.6806 -2.6608 -187.0721 13.3297 176.2318 -62.2266 -2086.9368 -2325.5429 -763.3688 -168.4410 38.3705 -84.9732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1726.6437615 3.299E-9 4.595E-6 11.4583572,4.2554282,-15.7137854,19.6891559,2.7329634,-0.1699923 C01 [X(C15H18N4O7S1)] 4.5926074 -1.4809844 -3.1411497 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-0.000000599 0.000000456 0.000001195 0.000000483 -0.000004054 -0.000000452 0.000002793 0.000002464 -0.000000879 0.000004364 0.000002363 -0.000000082 -0.000001527 -0.000001041 0.000001442 0.000003795 0.000004193 0.000001890 0.000002981 0.000004617 -0.000001941 0.000003147 0.000000656 -0.000000763 0.000003522 0.000002510 -0.000000219 0.000001934 0.000000880 0.000001245 -0.000003346 -0.000001879 0.000001895 -0.000002697 -0.000002069 0.000002734 -0.000002864 -0.000002922 0.000002721 0.000002400 0.000002145 0.000000626 0.000004002 0.000002575 0.000003153 0.000004757 0.000002657 -0.000001733 -0.000001489 -0.000002673 -0.000000731 -0.000002957 -0.000002606 -0.000000124 -0.000000929 0.000000498 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3125,.5664,1.6308;4.6808,-.4625,-.2383;-2.9855,1.814,1.2663;-2.3928,.0841,3.0063;1.1101,2.4195,-.0987;.0839,-1.2361,1.776;-1.8588,1.3242,-1.4127;-4.0072,1.344,-2.0933;3.1019,1.2174,-.3542;1.4746,.227,.6971;-.6808,.8723,1.278;2.5344,-.6905,.6817;-2.8447,-.7535,.5312;3.4691,-.0483,.0475;-3.2079,-.5016,-.8023;1.8107,1.426,.0563;.2637,-.1366,1.2913;5.0531,-1.8139,.2046;-2.9749,-2.0217,1.091;6.4606,-2.0775,-.2837;3.9298,2.1745,-1.0824;-3.7222,-1.5562,-1.5564;-3.4625,-3.0666,.3096;-3.8392,-2.8323,-1.0092;-3.0895,.8237,-1.4905;6.5817,-2.1042,-1.8082;-1.6493,2.6384,-1.9973;-.5136,1.6847,.6765;4.3343,-2.5158,-.2244;4.9829,-1.8372,1.2935;-2.7084,-2.1898,2.125;7.1327,-1.3268,.1441;6.7584,-3.0443,.1353;3.3301,3.065,-1.2588;4.8061,2.4328,-.4888;4.2383,1.7444,-2.0345;-4.018,-1.37,-2.5815;-3.557,-4.0551,.7416;-4.2285,-3.6403,-1.6166;5.9222,-2.8647,-2.2382;6.3128,-1.1389,-2.2449;7.6061,-2.3351,-2.1114;-2.2771,3.3681,-1.4851;-1.8854,2.6127,-3.0609;-.5973,2.8534,-1.8373; Gaussian 16 GINC-DEPAZ02 APULGAR Optimization propoxycarbazone_Na CONF140 water EM64L-G16RevC.01 129 C1[X(C15H18N4O7S)] 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3125,.5664,1.6308;4.6808,-.4626,-.2383;-2.9855,1.814,1.2663;-2.3928,.0841,3.0063;1.1101,2.4195,-.0987;.0839,-1.2361,1.776;-1.8588,1.3242,-1.4127;-4.0072,1.344,-2.0933;3.1019,1.2174,-.3542;1.4746,.227,.6971;-.6808,.8723,1.278;2.5344,-.6905,.6817;-2.8447,-.7535,.5312;3.4691,-.0483,.0475;-3.2079,-.5016,-.8023;1.8107,1.426,.0563;.2637,-.1366,1.2913;5.0531,-1.8139,.2046;-2.9749,-2.0217,1.091;6.4606,-2.0775,-.2837;3.9298,2.1745,-1.0824;-3.7222,-1.5562,-1.5564;-3.4625,-3.0666,.3096;-3.8392,-2.8323,-1.0092;-3.0895,.8237,-1.4905;6.5817,-2.1042,-1.8082;-1.6493,2.6384,-1.9973;-.5136,1.6847,.6765;4.3343,-2.5158,-.2244;4.9829,-1.8372,1.2935;-2.7084,-2.1898,2.125;7.1327,-1.3268,.1441;6.7584,-3.0443,.1353;3.3301,3.065,-1.2588;4.8061,2.4328,-.4888;4.2383,1.7444,-2.0345;-4.018,-1.37,-2.5815;-3.557,-4.0551,.7416;-4.2285,-3.6403,-1.6166;5.9222,-2.8647,-2.2382;6.3128,-1.1389,-2.2449;7.6061,-2.3351,-2.1114;-2.2771,3.3681,-1.4851;-1.8854,2.6127,-3.0609;-.5973,2.8534,-1.8373; Optimization propoxycarbazone_Na CONF140 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 16 16 16 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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/triazolinones/propoxycarbazone_Na/water/CONF140/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 2 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 26 26 26 27 27 27 3 4 11 13 14 18 16 17 25 27 25 14 16 21 12 16 17 17 28 14 15 19 22 25 20 29 30 23 31 26 32 33 34 35 36 24 37 24 38 39 40 41 42 43 44 45 1.4636 1.4598 1.6972 1.7985 1.3121 1.47 1.2256 1.215 1.3308 1.4535 1.215 1.3777 1.3708 1.46 1.4018 1.4004 1.3969 1.3821 1.0245 1.2994 1.4049 1.3924 1.3948 1.498 1.5129 1.0924 1.0914 1.3929 1.0809 1.5295 1.0947 1.0949 1.088 1.0895 1.0894 1.3934 1.083 1.3913 1.0829 1.0832 1.0946 1.0931 1.093 1.0903 1.0898 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 3 3 3 4 4 11 14 25 14 14 16 12 12 16 1 1 17 10 1 1 15 2 2 9 13 13 22 5 5 9 6 6 10 2 2 2 20 20 29 13 13 23 18 18 18 26 26 32 9 9 9 34 34 35 15 15 24 19 19 24 22 22 23 7 7 8 20 20 20 40 40 41 7 7 7 43 43 44 1 1 1 1 1 1 2 7 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 11 13 11 13 13 18 27 16 21 21 16 17 17 17 28 28 14 15 19 19 9 12 12 22 25 25 9 10 10 10 11 11 20 29 30 29 30 30 23 31 31 26 32 33 32 33 33 34 35 36 35 36 36 24 37 37 24 38 38 23 39 39 8 15 15 40 41 42 41 42 42 43 44 45 44 45 45 119.4028 103.6887 109.7108 107.9588 108.5019 106.838 117.2919 116.7355 107.6676 126.6214 125.7107 111.953 119.3152 128.7216 121.5612 114.952 118.2282 103.045 121.6844 116.7675 121.382 118.2087 127.9209 113.8703 118.2262 125.0475 116.7261 128.6044 127.9317 103.4637 122.2458 124.2853 113.4665 107.3683 107.7977 107.6915 111.9272 112.2211 109.6223 119.3726 120.2046 120.4204 113.4807 108.9981 106.4607 110.6623 110.148 106.7972 107.7486 109.8648 109.7345 109.735 109.7269 109.9974 120.7351 118.8455 120.4144 120.0094 119.4386 120.5471 120.2498 119.5396 120.2103 124.4981 112.2722 123.1658 110.849 111.3008 110.7573 107.9615 107.9999 107.8367 109.4554 109.8699 105.0388 110.4608 110.8674 111.0075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 4 4 13 13 3 3 4 4 11 11 18 18 14 14 14 27 27 25 25 25 16 16 21 21 14 14 21 21 14 14 14 16 16 16 16 17 12 12 17 17 12 12 16 16 1 1 28 28 10 10 1 1 19 19 1 1 15 15 13 13 25 25 13 13 22 22 2 2 2 29 29 29 30 30 30 13 13 31 31 18 18 18 32 32 32 33 33 33 15 15 37 37 19 19 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 14 14 18 18 18 25 25 27 27 27 14 14 14 14 16 16 16 16 21 21 21 21 21 21 12 12 16 16 16 16 17 17 17 17 17 17 17 17 14 14 15 15 15 15 19 19 19 19 22 22 22 22 25 25 25 25 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 17 28 17 28 17 28 15 19 15 19 15 19 9 12 20 29 30 8 15 43 44 45 2 12 2 12 5 10 5 10 34 35 36 34 35 36 14 14 5 9 5 9 6 11 6 11 6 10 6 10 2 9 22 25 22 25 23 31 23 31 24 37 24 37 7 8 7 8 26 32 33 26 32 33 26 32 33 24 38 24 38 40 41 42 40 41 42 40 41 42 23 39 23 39 22 39 22 39 -169.8815 -15.9785 62.52 -143.577 -54.0074 99.8956 31.1933 -144.184 163.2461 -12.1312 -80.5877 104.0349 179.7542 -0.1578 177.8685 57.1153 -61.0882 5.5288 -177.3073 61.395 -60.0624 -179.5215 -179.7625 0.1615 0.0728 179.9968 179.9689 -0.1693 0.1317 179.9935 178.8114 -61.6757 59.3827 -1.3819 118.131 -120.8106 -0.0433 178.894 179.9986 0.1355 1.1862 -178.6769 -1.4894 177.9782 177.2473 -3.2851 -13.9721 166.573 -167.0571 13.4879 179.8438 -0.0713 -174.3981 5.4911 0.7669 -179.3439 176.0644 -3.3706 0.6721 -178.7629 -1.6207 179.1854 178.4809 -0.713 54.0513 -128.7409 -126.058 51.1497 -64.0432 59.7669 174.6281 54.0651 177.8752 -67.2636 177.8102 -58.3797 56.4815 -1.2763 179.5215 178.1574 -1.0448 -57.9759 62.2009 -177.8412 179.1258 -60.6974 59.2605 61.2636 -178.5596 -58.6018 1.0431 -179.162 -179.7757 0.0192 0.436 -179.3575 179.6293 -0.1642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00222 0.00247 0.00317 0.00336 0.00373 0.00389 0.00409 0.00416 0.00620 0.00761 0.01087 0.01176 0.01512 0.01709 0.01781 0.01820 0.02092 0.02182 0.02410 0.02547 0.02719 0.02760 0.02830 0.03394 0.03488 0.03764 0.03821 0.04463 0.04487 0.04547 0.04806 0.05559 0.05723 0.05877 0.05948 0.06300 0.06678 0.07162 0.08094 0.08254 0.09437 0.10359 0.10472 0.10741 0.10915 0.11669 0.11991 0.12068 0.12186 0.12453 0.12473 0.12876 0.13084 0.14042 0.14464 0.15067 0.15730 0.15754 0.16651 0.17829 0.18185 0.18201 0.18437 0.18634 0.18692 0.18788 0.18978 0.19294 0.19763 0.19959 0.20589 0.21229 0.21834 0.22707 0.23183 0.23570 0.23830 0.24519 0.24959 0.26650 0.26841 0.27405 0.28356 0.28520 0.29786 0.29886 0.31743 0.32380 0.32500 0.32786 0.33066 0.33323 0.33480 0.33799 0.34142 0.34196 0.34209 0.34224 0.34277 0.34929 0.35038 0.35155 0.35889 0.35975 0.36091 0.36179 0.36197 0.36580 0.36906 0.39594 0.40382 0.41063 0.41935 0.42254 0.44736 0.45534 0.46100 0.46257 0.49694 0.50399 0.54948 0.56137 0.58113 0.60607 0.74564 0.80270 0.80885 1.01740 Angle between quadratic step and forces= 75.72 degrees. 1 2 0.00040510 0.00000013 0.00000003 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 A76 A77 A78 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.76581 2.75871 3.20731 3.39863 2.47950 2.77797 2.31604 2.29599 2.51493 2.74681 2.29602 2.60350 2.59050 2.75905 2.64910 2.64646 2.63982 2.61186 1.93607 2.45543 2.65486 2.63116 2.63572 2.83083 2.85902 2.06433 2.06236 2.63220 2.04269 2.89040 2.06869 2.06912 2.05600 2.05886 2.05868 2.63313 2.04662 2.62923 2.04635 2.04700 2.06847 2.06563 2.06552 2.06045 2.05939 2.05149 2.08397 1.80971 1.91481 1.88424 1.89372 1.86468 2.04713 2.03742 1.87915 2.20996 2.19407 1.95395 2.08244 2.24662 2.12164 2.00629 2.06347 1.79847 2.12379 2.03798 2.11852 2.06313 2.23264 1.98741 2.06344 2.18249 2.03726 2.24457 2.23283 1.80578 2.13359 2.16919 1.98036 1.87393 1.88143 1.87957 1.95350 1.95863 1.91327 2.08344 2.09797 2.10173 1.98061 1.90237 1.85809 1.93142 1.92244 1.86396 1.88057 1.91750 1.91523 1.91524 1.91510 1.91982 2.10723 2.07425 2.10163 2.09456 2.08460 2.10394 2.09875 2.08636 2.09807 2.17290 1.95952 2.14965 1.93468 1.94256 1.93308 1.88428 1.88495 1.88211 1.91036 1.91759 1.83327 1.92790 1.93500 1.93745 -2.96499 -0.27888 1.09118 -2.50589 -0.94261 1.74351 0.54443 -2.51649 2.84918 -0.21173 -1.40652 1.81575 3.13730 -0.00275 3.10439 0.99685 -1.06619 0.09650 -3.09460 1.07155 -1.04829 -3.13324 -3.13745 0.00282 0.00127 3.14154 3.14105 -0.00295 0.00230 3.14148 3.12085 -1.07644 1.03642 -0.02412 2.06177 -2.10854 -0.00076 3.12229 3.14157 0.00236 0.02070 -3.11850 -0.02599 3.10631 3.09355 -0.05734 -0.24386 2.90725 -2.91570 0.23541 3.13887 -0.00125 -3.04382 0.09584 0.01338 -3.13014 3.07290 -0.05883 0.01173 -3.12000 -0.02829 3.12738 3.11508 -0.01244 0.94337 -2.24695 -2.20013 0.89273 -1.11777 1.04313 3.04783 0.94361 3.10451 -1.17397 3.10337 -1.01892 0.98579 -0.02228 3.13324 3.10943 -0.01824 -1.01187 1.08561 -3.10392 3.12634 -1.05937 1.03429 1.06925 -3.11645 -1.02279 0.01820 -3.12697 -3.13768 0.00034 0.00761 -3.13038 3.13512 -0.00287 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 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 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00022 -0.00009 -0.00024 -0.00011 -0.00024 -0.00011 0.00004 0.00001 0.00007 0.00003 0.00005 0.00001 0.00024 0.00026 -0.00063 -0.00064 -0.00062 -0.00009 -0.00010 -0.00042 -0.00042 -0.00040 -0.00006 -0.00007 0.00018 0.00016 0.00010 0.00006 -0.00014 -0.00017 -0.00013 -0.00014 -0.00013 0.00015 0.00014 0.00015 0.00000 0.00045 -0.00007 -0.00004 -0.00058 -0.00055 -0.00019 -0.00018 0.00034 0.00036 0.00023 0.00022 0.00008 0.00007 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00016 -0.00016 -0.00018 -0.00016 -0.00015 -0.00018 -0.00011 -0.00011 -0.00013 0.00000 -0.00000 -0.00001 -0.00001 -0.00022 -0.00023 -0.00023 -0.00022 -0.00022 -0.00023 -0.00021 -0.00021 -0.00022 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00022 -0.00009 -0.00024 -0.00011 -0.00024 -0.00011 0.00004 0.00001 0.00007 0.00003 0.00005 0.00001 0.00024 0.00026 -0.00063 -0.00064 -0.00062 -0.00009 -0.00010 -0.00042 -0.00042 -0.00040 -0.00006 -0.00007 0.00018 0.00016 0.00010 0.00006 -0.00014 -0.00017 -0.00013 -0.00014 -0.00013 0.00015 0.00014 0.00015 0.00000 0.00045 -0.00007 -0.00004 -0.00058 -0.00055 -0.00019 -0.00018 0.00034 0.00036 0.00023 0.00022 0.00008 0.00007 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00016 -0.00016 -0.00018 -0.00016 -0.00015 -0.00018 -0.00011 -0.00011 -0.00013 0.00000 -0.00000 -0.00001 -0.00001 -0.00022 -0.00023 -0.00023 -0.00022 -0.00022 -0.00023 -0.00021 -0.00021 -0.00022 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 2.76580 2.75870 3.20728 3.39860 2.47948 2.77802 2.31606 2.29598 2.51495 2.74680 2.29602 2.60352 2.59050 2.75902 2.64909 2.64646 2.63984 2.61189 1.93608 2.45544 2.65486 2.63117 2.63572 2.83085 2.85900 2.06432 2.06236 2.63220 2.04270 2.89039 2.06869 2.06913 2.05600 2.05886 2.05868 2.63314 2.04662 2.62923 2.04635 2.04700 2.06847 2.06564 2.06552 2.06045 2.05940 2.05149 2.08400 1.80971 1.91480 1.88422 1.89372 1.86467 2.04713 2.03742 1.87915 2.20996 2.19407 1.95395 2.08243 2.24663 2.12168 2.00633 2.06346 1.79848 2.12379 2.03800 2.11850 2.06313 2.23265 1.98740 2.06345 2.18251 2.03722 2.24455 2.23285 1.80579 2.13359 2.16920 1.98036 1.87392 1.88142 1.87953 1.95352 1.95866 1.91327 2.08346 2.09795 2.10173 1.98061 1.90237 1.85810 1.93143 1.92246 1.86394 1.88057 1.91751 1.91523 1.91522 1.91509 1.91981 2.10722 2.07426 2.10162 2.09456 2.08459 2.10395 2.09875 2.08636 2.09807 2.17289 1.95951 2.14967 1.93468 1.94256 1.93309 1.88428 1.88495 1.88210 1.91039 1.91757 1.83326 1.92790 1.93501 1.93745 -2.96522 -0.27897 1.09094 -2.50600 -0.94285 1.74340 0.54447 -2.51648 2.84925 -0.21170 -1.40647 1.81577 3.13754 -0.00250 3.10376 0.99621 -1.06681 0.09641 -3.09470 1.07113 -1.04870 -3.13364 -3.13751 0.00275 0.00145 -3.14148 3.14114 -0.00289 0.00216 3.14131 3.12072 -1.07658 1.03629 -0.02397 2.06192 -2.10839 -0.00076 3.12274 3.14150 0.00232 0.02013 -3.11905 -0.02619 3.10612 3.09389 -0.05698 -0.24363 2.90746 -2.91562 0.23547 3.13890 -0.00120 -3.04385 0.09581 0.01340 -3.13013 3.07294 -0.05879 0.01172 -3.12000 -0.02830 3.12736 3.11506 -0.01246 0.94334 -2.24700 -2.20015 0.89269 -1.11792 1.04297 3.04766 0.94346 3.10435 -1.17415 3.10326 -1.01903 0.98566 -0.02228 3.13324 3.10942 -0.01825 -1.01209 1.08538 -3.10415 3.12612 -1.05959 1.03406 1.06905 -3.11666 -1.02301 0.01821 -3.12696 -3.13767 0.00035 0.00761 -3.13038 3.13512 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001432 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.706550e-09 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 2 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 26 26 26 27 27 27 3 4 11 13 14 18 16 17 25 27 25 14 16 21 12 16 17 17 28 14 15 19 22 25 20 29 30 23 31 26 32 33 34 35 36 24 37 24 38 39 40 41 42 43 44 45 1.4636 1.4598 1.6972 1.7985 1.3121 1.47 1.2256 1.215 1.3308 1.4535 1.215 1.3777 1.3708 1.46 1.4018 1.4004 1.3969 1.3821 1.0245 1.2994 1.4049 1.3924 1.3948 1.498 1.5129 1.0924 1.0914 1.3929 1.0809 1.5295 1.0947 1.0949 1.088 1.0895 1.0894 1.3934 1.083 1.3913 1.0829 1.0832 1.0946 1.0931 1.093 1.0903 1.0898 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 3 3 3 4 4 11 14 25 14 14 16 12 12 16 1 1 17 10 1 1 15 2 2 9 13 13 22 5 5 9 6 6 10 2 2 2 20 20 29 13 13 23 18 18 18 26 26 32 9 9 9 34 34 35 15 15 24 19 19 24 22 22 23 7 7 8 20 20 20 40 40 41 7 7 7 43 43 44 1 1 1 1 1 1 2 7 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 11 13 11 13 13 18 27 16 21 21 16 17 17 17 28 28 14 15 19 19 9 12 12 22 25 25 9 10 10 10 11 11 20 29 30 29 30 30 23 31 31 26 32 33 32 33 33 34 35 36 35 36 36 24 37 37 24 38 38 23 39 39 8 15 15 40 41 42 41 42 42 43 44 45 44 45 45 119.4028 103.6887 109.7108 107.9588 108.5019 106.838 117.2919 116.7355 107.6676 126.6214 125.7107 111.953 119.3152 128.7216 121.5612 114.952 118.2282 103.045 121.6844 116.7675 121.382 118.2087 127.9209 113.8703 118.2262 125.0475 116.7261 128.6044 127.9317 103.4637 122.2458 124.2853 113.4665 107.3683 107.7977 107.6915 111.9272 112.2211 109.6223 119.3726 120.2046 120.4204 113.4807 108.9981 106.4607 110.6623 110.148 106.7972 107.7486 109.8648 109.7345 109.735 109.7269 109.9974 120.7351 118.8455 120.4144 120.0094 119.4386 120.5471 120.2498 119.5396 120.2103 124.4981 112.2722 123.1658 110.849 111.3008 110.7573 107.9615 107.9999 107.8367 109.4554 109.8699 105.0388 110.4608 110.8674 111.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 4 4 13 13 3 3 4 4 11 11 18 18 14 14 14 27 27 25 25 25 16 16 21 21 14 14 21 21 14 14 14 16 16 16 16 17 12 12 17 17 12 12 16 16 1 1 28 28 10 10 1 1 19 19 1 1 15 15 13 13 25 25 13 13 22 22 2 2 2 29 29 29 30 30 30 13 13 31 31 18 18 18 32 32 32 33 33 33 15 15 37 37 19 19 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 14 14 18 18 18 25 25 27 27 27 14 14 14 14 16 16 16 16 21 21 21 21 21 21 12 12 16 16 16 16 17 17 17 17 17 17 17 17 14 14 15 15 15 15 19 19 19 19 22 22 22 22 25 25 25 25 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 17 28 17 28 17 28 15 19 15 19 15 19 9 12 20 29 30 8 15 43 44 45 2 12 2 12 5 10 5 10 34 35 36 34 35 36 14 14 5 9 5 9 6 11 6 11 6 10 6 10 2 9 22 25 22 25 23 31 23 31 24 37 24 37 7 8 7 8 26 32 33 26 32 33 26 32 33 24 38 24 38 40 41 42 40 41 42 40 41 42 23 39 23 39 22 39 22 -169.8815 -15.9785 62.52 -143.577 -54.0074 99.8956 31.1933 -144.184 163.2461 -12.1312 -80.5877 104.0349 179.7542 -0.1578 177.8685 57.1153 -61.0882 5.5288 -177.3073 61.395 -60.0624 -179.5215 -179.7625 0.1615 0.0728 -180.0032 179.9689 -0.1693 0.1317 179.9935 178.8114 -61.6757 59.3827 -1.3819 118.131 -120.8106 -0.0433 178.894 179.9986 0.1355 1.1862 -178.6769 -1.4894 177.9782 177.2473 -3.2851 -13.9721 166.573 -167.0571 13.4879 179.8438 -0.0713 -174.3981 5.4911 0.7669 -179.3439 176.0644 -3.3706 0.6721 -178.7629 -1.6207 179.1854 178.4809 -0.713 54.0513 -128.7409 -126.058 51.1497 -64.0432 59.7669 174.6281 54.0651 177.8752 -67.2636 177.8102 -58.3797 56.4815 -1.2763 179.5215 178.1574 -1.0448 -57.9759 62.2009 -177.8412 179.1258 -60.6974 59.2605 61.2636 -178.5596 -58.6018 1.0431 -179.162 -179.7757 0.0192 0.436 -179.3575 179.6293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 737 A 710 A 710 1130 737 104 104 2837.2873641557 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 -0.0524777771 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.311534 0.000000 1.463603 8.137445 0.000000 1.459846 7.801470 2.524130 0.000000 4.259018 4.590866 4.359285 5.231238 0.000000 3.002169 5.078133 4.357061 3.064482 4.234577 0.000000 3.169104 6.880315 2.947276 4.620738 3.426460 4.527460 0.000000 4.164778 9.065648 3.542828 5.495401 5.596551 6.194001 2.253667 0.000000 5.803426 2.308378 6.327556 6.539862 2.340470 4.434648 5.073525 7.319805 0.000000 3.915222 3.410320 4.768075 4.506648 2.360834 2.288832 4.094766 6.251717 2.175867 0.000000 1.697235 5.729524 2.489666 2.557278 2.737924 2.297482 2.971868 4.759513 4.134212 2.323666 0.000000 5.096355 2.346373 6.089563 5.502866 3.508559 2.738638 5.267449 7.391332 2.243935 1.401842 3.624246 0.000000 1.798477 7.570304 2.674365 2.651792 5.109308 3.218528 3.011303 3.555149 6.326938 4.432248 2.807759 5.381515 0.000000 6.025885 1.312094 6.827481 6.567677 3.417063 3.982247 5.692326 7.900375 1.377711 2.115602 4.425246 1.299358 6.371397 0.000000 2.804007 7.908964 3.112964 3.938679 5.260523 4.245401 2.350825 2.389912 6.555120 4.970414 3.549903 5.933968 1.404892 6.746112 0.000000 4.496533 3.448294 4.961652 5.307847 1.225595 3.609192 3.953969 6.202850 1.370831 1.400448 2.829584 2.322560 5.162201 2.218926 5.444212 0.000000 2.691943 4.685756 3.789835 3.169781 3.030260 1.214986 3.735145 5.646999 3.549127 1.396931 1.382139 2.415403 3.258905 3.439338 4.070489 2.521940 0.000000 7.870971 1.470038 8.882988 8.178899 5.793256 5.243679 7.761372 9.866212 3.648079 4.148939 6.422261 2.798874 7.975337 2.377274 8.425017 4.586081 5.189624 0.000000 2.725570 7.925179 3.839722 2.905524 6.150407 3.231552 4.325485 4.746914 7.036230 5.001010 3.697810 5.682632 1.392352 6.819737 2.439184 5.988302 3.752700 8.079509 0.000000 9.360700 2.403701 10.333152 9.689187 6.991828 6.753707 9.058652 11.160450 4.705546 5.579687 7.882855 4.274450 9.434231 3.629968 9.809817 5.831924 6.681955 1.512927 9.535307 0.000000 6.993812 2.868901 7.312112 7.814272 2.996403 5.881652 5.860057 8.044099 1.460025 3.603818 5.340801 3.642437 7.554493 2.535661 7.628046 2.519388 4.941221 4.338880 8.367035 5.012231 0.000000 4.080578 8.575821 4.457422 5.027577 6.425146 5.068940 3.433643 2.963213 7.463711 5.938442 4.814774 6.701028 2.402620 7.520732 1.394763 6.489045 5.100258 8.954025 2.789944 10.275282 8.526235 0.000000 4.033266 8.567113 4.996318 4.283000 7.153555 4.251869 4.981755 5.052119 7.866721 5.947539 4.918482 6.461230 2.404439 7.564820 2.807211 6.932157 4.840846 8.607941 1.392900 9.989932 9.168077 2.414669 0.000000 4.566327 8.876916 5.243511 5.169296 7.273609 5.069054 4.621832 4.317985 8.062701 6.364462 5.378728 6.933123 2.771839 7.891614 2.423506 7.154651 5.421482 9.032321 2.411329 10.352804 9.242840 1.393392 1.391330 0.000000 3.226805 7.974972 2.931088 4.610160 4.703193 4.998345 1.330843 1.215002 6.307102 5.096329 3.669973 6.216042 2.575822 6.792693 1.498013 5.173712 4.461483 8.725411 3.843638 10.053734 7.159737 2.463473 4.302788 3.762979 0.000000 9.902826 2.961954 10.785898 10.416876 7.302430 7.471400 9.118842 11.139851 5.025562 6.147672 8.433740 4.957731 9.805803 4.166420 9.970813 6.221011 7.307191 2.544104 9.987076 1.529535 5.085967 10.321583 10.310098 10.476777 10.109701 0.000000 4.230420 7.265001 3.621665 5.666922 3.356567 5.679298 1.453547 2.691581 5.224247 4.778459 3.845096 5.980123 4.396359 6.131651 3.703696 4.202242 4.709119 8.342314 5.745631 9.536583 5.672597 4.699651 6.415412 5.975037 2.371591 9.501450 0.000000 2.323223 5.694658 2.544565 3.394332 1.943494 3.177612 2.510930 4.471404 3.788459 2.465391 1.024525 3.864144 3.376414 4.388660 3.771812 2.419489 2.073519 6.591743 4.468544 7.982180 4.803859 5.077914 5.604139 5.857010 3.474588 8.418603 3.057611 0.000000 7.557895 2.082312 8.634124 7.902640 5.896520 4.868789 7.383295 9.379319 3.933493 4.068165 6.235983 2.718898 7.430630 2.628919 7.827924 4.688799 4.952492 1.092394 7.443086 2.171776 4.785261 8.222121 7.834508 8.217160 8.238230 2.780058 8.093998 6.477485 0.000000 7.688563 2.080182 8.765075 7.811979 5.920864 4.959277 8.007966 10.119884 3.947592 4.113964 6.278447 2.772088 7.938911 2.654122 8.559553 4.716102 5.016210 1.091355 7.962573 2.174595 4.779880 9.164091 8.591008 9.171772 8.943973 3.499719 8.651379 6.557096 1.784685 0.000000 2.827988 7.947840 4.104157 2.459068 6.385217 2.971182 5.058203 5.654043 7.177353 5.037514 3.768961 5.640680 2.149755 6.860233 3.415916 6.146156 3.707262 8.004343 1.080946 9.480720 8.567334 3.870641 2.152524 3.393282 4.722058 10.088744 6.436363 4.682607 7.431358 7.744127 0.000000 9.747100 2.627695 10.653662 10.045837 7.096871 7.235805 9.502566 11.672004 4.792522 5.893562 8.195841 4.673147 10.001301 3.881483 10.416564 5.992383 7.065048 2.136733 10.175647 1.094703 4.901180 10.989713 10.738408 11.134537 10.573056 2.172440 9.870724 8.235145 3.062747 2.490618 10.075469 0.000000 9.877001 3.334860 10.946458 10.088384 7.862045 7.107080 9.784531 11.837302 5.636624 6.239841 8.484517 4.866346 9.880457 4.450114 10.328222 6.668517 7.209127 2.103953 9.833475 1.094933 6.059658 10.720087 10.222467 10.661290 10.704480 2.166118 10.369686 8.691258 2.506967 2.439467 9.711284 1.757846 0.000000 6.814039 3.912718 6.915714 7.734882 2.586651 6.184443 5.475282 7.582472 2.069750 3.914416 5.227783 4.301415 7.477472 3.379048 7.461533 2.593102 5.114266 5.377193 8.435007 6.098859 1.087988 8.436785 9.284184 9.286455 6.803540 6.131530 5.051868 4.519309 5.763986 5.768614 8.690517 5.976219 7.142820 0.000000 7.658388 2.908869 8.010756 8.340103 3.716614 6.394526 6.819406 9.024115 2.097554 4.167880 5.971815 4.035575 8.350316 2.868971 8.540149 3.206764 5.513987 4.310049 9.104044 4.808554 1.089502 9.475504 9.962530 10.135730 8.119956 5.047585 6.632512 5.496978 4.978056 4.630367 9.201501 4.466277 5.848006 1.780802 0.000000 7.598391 2.879741 7.942509 8.493478 3.740203 6.376769 6.143163 8.255448 2.095858 4.171658 5.994221 4.026165 7.936717 2.853104 7.874617 3.219653 5.513329 4.282459 8.716870 4.755081 1.089406 8.630951 9.377854 9.340410 7.405459 4.511600 5.955207 5.471188 4.629808 4.945471 9.001987 4.749280 5.830118 1.780635 1.784828 0.000000 4.939825 9.054462 5.099949 5.998286 6.842651 5.985929 3.645137 2.757604 7.896098 6.593037 5.573216 7.351442 3.383153 8.044555 2.139124 6.982067 5.903646 9.499718 3.872947 10.750859 8.830547 1.083026 3.397819 2.154629 2.620090 10.653202 4.692539 5.676904 8.753855 9.810714 4.953577 11.479041 11.238993 8.684080 9.833930 8.841140 0.000000 4.868055 9.040316 5.920146 4.859809 8.025472 4.719380 6.038378 6.114686 8.563902 6.607169 5.730613 6.959065 3.384091 8.117986 3.890086 7.702194 5.500397 8.913166 2.143709 10.262223 9.908904 3.398887 1.082883 2.154049 5.385476 10.634840 7.479601 6.497084 8.097824 8.840440 2.472538 11.048503 10.382500 10.105861 10.655891 10.104825 4.297076 0.000000 5.649143 9.558951 6.293248 6.213878 8.217387 5.990537 5.504834 5.011891 8.883993 7.268710 6.428729 7.727866 3.855047 8.655895 3.399389 8.058380 6.396216 9.633329 3.394417 10.884647 10.032698 2.145511 2.150784 1.083225 4.608717 10.920485 6.798499 6.885834 8.747847 9.827013 4.291167 11.727284 11.141672 10.110431 10.944354 10.042743 2.475744 2.486757 0.000000 9.723731 3.363132 10.654432 10.263509 7.460317 7.269880 8.875371 10.785465 5.307205 6.160777 8.362250 4.972894 9.433122 4.378814 9.539625 6.370101 7.205350 2.797604 9.536895 2.174701 5.540655 9.756619 9.726485 9.838441 9.765938 1.094587 9.363174 8.403040 2.588116 3.796116 9.694255 3.083112 2.522835 6.545154 5.689383 4.911253 10.057776 10.007483 10.199230 0.000000 9.608550 2.673423 10.368463 10.240058 6.658570 7.414577 8.575225 10.615528 4.408677 5.824864 8.084874 4.800223 9.576735 3.811963 9.650430 5.669432 7.078127 2.835941 9.908025 2.179221 4.243674 10.067254 10.285816 10.366103 9.634509 1.093086 8.816104 7.943950 3.145245 3.843977 10.078734 2.532727 3.081260 5.248007 4.255693 3.558233 10.338833 10.716090 10.852197 1.769433 0.000000 10.991013 3.946222 11.866163 11.490163 8.297973 8.538389 10.171743 12.182178 5.999677 7.214438 9.510441 6.019052 10.895146 5.196712 11.046240 7.240963 8.385856 3.486225 11.059516 2.172371 5.908557 11.368679 11.353942 11.508989 11.169618 1.093025 10.507692 9.479514 3.781334 4.326981 11.151559 2.515605 2.503851 6.940646 5.762451 5.290590 11.673593 11.649579 11.916679 1.769814 1.766768 0.000000 4.190382 8.039905 3.238405 5.565121 3.780792 6.116188 2.087437 2.731315 5.902328 5.357552 4.051103 6.657090 4.623335 6.858444 4.038196 4.780947 5.142672 9.134535 6.014409 10.365524 6.333390 5.132453 6.784645 6.411797 2.670925 10.417679 1.090342 3.258264 8.939771 9.355329 6.641405 10.641379 11.197478 5.619890 7.213808 6.737094 5.165501 7.854914 7.276131 10.326740 9.730119 11.427855 0.000000 5.136309 7.780688 4.535731 6.592602 4.217180 6.487473 2.092181 2.654782 5.843458 5.577072 4.827610 6.667255 5.015460 6.738920 4.068050 4.978581 5.578461 8.854457 6.316877 9.968244 6.158169 4.797610 6.789833 6.137952 2.667682 9.772920 1.089784 4.087975 8.545864 9.270134 7.115766 10.349723 10.813506 5.536563 7.171102 6.269553 4.543089 7.855705 6.831935 9.572681 9.052624 10.745738 1.790868 0.000000 4.494471 6.435107 4.051722 5.861233 2.475068 5.499522 2.027365 3.737844 4.308129 4.196923 3.692802 5.358354 4.865270 5.339235 4.375267 3.379597 4.412495 7.607925 6.164040 8.748772 4.639521 5.411949 6.918515 6.597200 3.232846 8.724484 1.085600 2.773516 7.466627 7.933595 6.752065 9.008440 9.632234 3.975370 5.584998 4.965054 5.485677 7.945954 7.443289 8.681031 7.990827 9.710384 1.791826 1.792873 0.000000 C15H18N4O7S 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5092,.0217,-1.5418;-4.6234,-.1303,.0586;3.2414,1.2873,-1.4755;2.6296,-.8144,-2.7324;-.8719,2.4333,-.5973;.0124,-1.6359,-1.3662;1.9481,1.5875,1.1558;4.055,1.6848,1.9497;-2.9476,1.4411,-.1677;-1.3352,.128,-.8082;.8845,.4894,-1.3927;-2.4513,-.6996,-.6221;2.8974,-.9799,-.0993;-3.3743,.1333,-.2444;3.2065,-.3981,1.1415;-1.6261,1.4695,-.531;-.1211,-.4395,-1.2024;-5.0586,-1.5313,-.0355;2.9745,-2.3564,-.2941;-6.5036,-1.5862,.4094;-3.7488,2.597,.2244;3.6119,-1.236,2.1802;3.3525,-3.1763,.7665;3.6745,-2.6161,1.9987;3.1382,1.0671,1.4455;-6.7051,-1.1981,1.8751;1.7936,3.0187,1.357;.739,1.4402,-1.04;-4.4098,-2.1266,.6109;-4.9336,-1.8484,-1.0723;2.7517,-2.782,-1.2624;-7.1028,-.9458,-.2457;-6.841,-2.6143,.2417;-3.1028,3.4721,.1992;-4.5746,2.729,-.4738;-4.1334,2.4528,1.2334;3.8655,-.7968,3.1372;3.4053,-4.2477,.6184;3.979,-3.2499,2.8228;-6.1191,-1.8467,2.534;-6.3975,-.1653,2.0582;-7.7566,-1.2896,2.159;2.4929,3.5534,.7135;1.9721,3.2671,2.4029;.7674,3.2336,1.0755; 0.2957553 0.0991158 0.0927391 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= 710 RedAO= T EigKep= 2.04D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 9.54D-07 NBFU= 708 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= 722 722 722 722 722 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1726.64376152266 -1726.64376152 1 1.720972989085e+03 -9.726655800035e+03 3.441787862971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245620805 LenY= 4245076899 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. 14020 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= 720000000 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= 6.28D-14 1.00D-09 XBig12= 2.75D+02 7.03D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.28D-14 1.00D-09 XBig12= 6.76D+01 1.08D+00. 135 vectors produced by pass 2 Test12= 6.28D-14 1.00D-09 XBig12= 5.92D-01 8.52D-02. 135 vectors produced by pass 3 Test12= 6.28D-14 1.00D-09 XBig12= 3.72D-03 4.65D-03. 135 vectors produced by pass 4 Test12= 6.28D-14 1.00D-09 XBig12= 1.26D-05 2.04D-04. 119 vectors produced by pass 5 Test12= 6.28D-14 1.00D-09 XBig12= 2.33D-08 7.01D-06. 57 vectors produced by pass 6 Test12= 6.28D-14 1.00D-09 XBig12= 3.44D-11 6.06D-07. 5 vectors produced by pass 7 Test12= 6.28D-14 1.00D-09 XBig12= 4.94D-14 3.06D-08. 1 vectors produced by pass 8 Test12= 6.28D-14 1.00D-09 XBig12= 7.57D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 857 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.751 -10.731 396.786 6.496 8.893 307.331 347.009 -4.049 421.670 9.920 15.066 325.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148294.900S 2022-06-10T05:21:14.000 -89.10547 -19.19083 -19.18877 -19.15236 -19.15192 -19.13636 -19.13585 -19.13389 -14.42225 -14.39608 -14.38366 -14.35666 -10.35471 -10.34096 -10.33091 -10.32411 -10.24180 -10.23200 -10.22808 -10.22108 -10.21341 -10.20778 -10.20227 -10.19889 -10.19740 -10.16942 -10.15377 -8.16630 -6.12958 -6.12871 -6.12700 -1.15996 -1.14384 -1.13148 -1.11128 -1.08958 -1.04960 -1.04679 -1.04394 -0.97619 -0.95647 -0.89866 -0.86663 -0.80441 -0.79997 -0.79455 -0.76227 -0.74061 -0.72642 -0.70902 -0.67306 -0.65484 -0.64400 -0.64040 -0.61952 -0.59575 -0.59279 -0.58839 -0.57289 -0.55029 -0.53965 -0.53398 -0.52605 -0.51162 -0.50746 -0.50357 -0.49600 -0.49461 -0.48790 -0.48455 -0.47920 -0.47209 -0.47035 -0.45956 -0.43925 -0.43465 -0.43304 -0.42924 -0.41696 -0.41514 -0.41128 -0.40047 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2.96561 2.98342 3.00259 3.02746 3.03240 3.03747 3.05148 3.06039 3.06287 3.08429 3.09714 3.10703 3.12438 3.14158 3.17557 3.19500 3.20639 3.23144 3.23895 3.24459 3.24980 3.28816 3.33634 3.34324 3.34471 3.36488 3.36639 3.38293 3.40125 3.41623 3.47516 3.48429 3.51007 3.52846 3.54589 3.56211 3.56738 3.57502 3.58836 3.59868 3.60904 3.67860 3.72965 3.74911 3.77313 3.78797 3.79988 3.81153 3.82472 3.83645 3.84463 3.84754 3.85201 3.88025 3.92878 3.95481 3.97145 3.98613 3.99797 4.02421 4.03464 4.03920 4.06734 4.08109 4.11376 4.14147 4.16158 4.19043 4.28732 4.33099 4.33313 4.56381 4.68583 4.79969 4.82571 4.95616 5.01113 5.03710 5.06118 5.06631 5.07271 5.07786 5.08788 5.10145 5.10869 5.15179 5.16971 5.19921 5.21640 5.31360 5.34096 5.37854 5.40247 5.49734 5.59778 5.76203 5.83497 5.85273 5.88778 8.19012 17.37290 17.42931 17.57753 23.56323 23.82112 23.83871 23.85606 23.86242 23.87430 23.90959 23.92880 23.93209 23.94281 23.94994 23.99080 24.04643 24.07038 24.16909 35.45850 35.51740 35.56823 35.66171 49.87615 49.88739 49.93139 49.95166 49.99265 50.01940 50.05117 189.30622 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 O O O O O O O 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 H H H H 0.821552 -0.190432 -0.332425 -0.176097 -0.432767 -0.338219 -0.061384 -0.344511 -0.395080 -0.309427 -0.397550 -0.012046 -0.070971 0.296678 0.416415 0.281657 0.199056 -0.043079 0.027704 -0.355929 -0.211044 -0.137659 -0.466732 -0.300255 -0.280342 -0.468181 -0.284275 0.407479 0.201031 0.205076 0.204231 0.169858 0.175997 0.201126 0.203609 0.203184 0.186298 0.185437 0.186861 0.150001 0.147523 0.155204 0.193079 0.188471 0.200878 -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 S O O O O O O O N N N N C C C C C C C C C C C C C C C 0.821552 -0.190432 -0.332425 -0.176097 -0.432767 -0.338219 -0.061384 -0.344511 -0.395080 -0.309427 0.009929 -0.012046 -0.070971 0.296678 0.416415 0.281657 0.199056 0.363029 0.231935 -0.010074 0.396875 0.048639 -0.281296 -0.113395 -0.280342 -0.015454 0.298153 -0.00000 -4.83530024e+00 -3.62575775e-01 3.10492998e+00 3.52751292e+02 -1.07306493e+01 3.96786185e+02 6.49551888e+00 8.89348304e+00 3.07330693e+02 -10.8992 -4.7420 -0.0015 0.0001 0.0009 6.9013 15.1549 19.8892 33.3066 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 14.7468 19.3080 33.2685 42.0325 52.0994 53.1038 68.1601 80.3172 83.6656 87.6925 99.9260 111.6387 121.9077 142.8611 152.1273 161.1087 168.8049 183.4399 198.7826 206.6142 225.6009 239.9899 254.8320 255.8315 285.2869 303.4259 315.0069 323.0688 338.4508 361.3521 377.9718 384.3286 384.9628 434.6302 440.0105 457.5662 471.7116 527.8752 558.0186 558.5372 565.9798 611.0474 661.1015 692.7385 711.2545 728.5360 740.4245 744.8844 748.8809 760.3804 766.4216 779.8372 796.9381 798.1195 839.7908 852.1860 892.1406 901.7065 909.9661 935.8004 950.4464 979.7796 991.1619 1024.1871 1037.6158 1055.8351 1064.8584 1065.9385 1090.3382 1116.6034 1128.0739 1137.3620 1150.3035 1158.3292 1165.8079 1167.4125 1190.5879 1212.9364 1223.0615 1241.4791 1258.3684 1274.4618 1274.7239 1303.7051 1308.8195 1313.9172 1332.6667 1356.4129 1373.9080 1401.8488 1408.7561 1440.3265 1458.5661 1461.0651 1464.1359 1468.6009 1471.3991 1471.6306 1474.9346 1479.2692 1488.2111 1490.3922 1493.6668 1499.4332 1516.4651 1603.8258 1626.1220 1637.7353 1702.2916 1707.5137 1728.3107 3024.7918 3033.7941 3055.0993 3062.5562 3067.8986 3070.2677 3089.5172 3096.5079 3115.9986 3144.7421 3148.1421 3169.1126 3189.3817 3191.5700 3199.3641 3207.6394 3223.8201 3388.7126 5.6088 5.1281 4.1149 4.3831 5.5695 3.9064 5.9556 1.1007 3.5727 5.6006 4.5252 4.0731 4.4365 3.0276 4.5011 2.2345 2.0137 4.5877 2.4041 3.1583 6.3910 6.4790 5.1106 2.9998 6.7573 2.4541 5.1544 3.7973 7.4275 8.8482 5.8342 7.0857 9.9394 4.8387 4.7055 3.4656 7.2859 7.3483 6.4448 3.3316 1.3893 4.8255 6.5636 11.6311 5.3819 5.9618 11.4091 4.7499 9.1670 3.6457 1.7994 2.9211 3.0432 2.9288 5.1146 5.4653 2.7375 1.4169 3.1138 1.3299 6.7739 5.9396 1.3992 1.3500 7.9917 2.1776 2.6826 2.1675 6.2848 2.2746 3.9070 2.8339 1.7948 1.2951 1.7792 1.2796 1.0951 1.5605 6.6376 4.2846 12.9153 2.2740 1.1592 1.1569 2.0797 5.2227 8.5278 5.3527 1.4044 1.5860 1.2947 1.3687 1.5468 1.0720 1.7330 1.4983 1.0402 1.0466 1.0490 1.0529 1.1049 1.1218 1.0813 2.4499 2.6016 5.6079 6.0231 9.4496 10.9366 9.4645 11.7590 1.0363 1.0611 1.0671 1.0306 1.0913 1.0318 1.1020 1.1025 1.1107 1.1090 1.1080 1.1056 1.0885 1.1057 1.0918 1.0968 1.0943 1.0797 0.0007 0.0011 0.0027 0.0046 0.0089 0.0065 0.0163 0.0042 0.0147 0.0254 0.0266 0.0299 0.0388 0.0364 0.0614 0.0342 0.0338 0.0910 0.0560 0.0794 0.1916 0.2199 0.1955 0.1157 0.3240 0.1331 0.3013 0.2335 0.5013 0.6807 0.4911 0.6167 0.8679 0.5385 0.5368 0.4275 0.9552 1.2064 1.1824 0.6124 0.2622 1.0615 1.6902 3.2886 1.6041 1.8644 3.6852 1.5528 3.0290 1.2419 0.6228 1.0467 1.1387 1.0992 2.1252 2.3385 1.2837 0.6787 1.5191 0.6862 3.6053 3.3594 0.8099 0.8344 5.0695 1.4303 1.7922 1.4510 4.4022 1.6709 2.9294 2.1599 1.3993 1.0238 1.4247 1.0274 0.9146 1.3527 5.8500 3.8908 12.0495 2.1761 1.1098 1.1585 2.0990 5.3123 8.9234 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Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H18N4O7S)] 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 0 380.2480999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 propoxycarbazone_Na CONF140 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 16 16 16 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 737 A 710 A 710 1130 737 104 104 2837.2873641557 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 -0.0524777771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.311534 0.000000 1.463603 8.137445 0.000000 1.459846 7.801470 2.524130 0.000000 4.259018 4.590866 4.359285 5.231238 0.000000 3.002169 5.078133 4.357061 3.064482 4.234577 0.000000 3.169104 6.880315 2.947276 4.620738 3.426460 4.527460 0.000000 4.164778 9.065648 3.542828 5.495401 5.596551 6.194001 2.253667 0.000000 5.803426 2.308378 6.327556 6.539862 2.340470 4.434648 5.073525 7.319805 0.000000 3.915222 3.410320 4.768075 4.506648 2.360834 2.288832 4.094766 6.251717 2.175867 0.000000 1.697235 5.729524 2.489666 2.557278 2.737924 2.297482 2.971868 4.759513 4.134212 2.323666 0.000000 5.096355 2.346373 6.089563 5.502866 3.508559 2.738638 5.267449 7.391332 2.243935 1.401842 3.624246 0.000000 1.798477 7.570304 2.674365 2.651792 5.109308 3.218528 3.011303 3.555149 6.326938 4.432248 2.807759 5.381515 0.000000 6.025885 1.312094 6.827481 6.567677 3.417063 3.982247 5.692326 7.900375 1.377711 2.115602 4.425246 1.299358 6.371397 0.000000 2.804007 7.908964 3.112964 3.938679 5.260523 4.245401 2.350825 2.389912 6.555120 4.970414 3.549903 5.933968 1.404892 6.746112 0.000000 4.496533 3.448294 4.961652 5.307847 1.225595 3.609192 3.953969 6.202850 1.370831 1.400448 2.829584 2.322560 5.162201 2.218926 5.444212 0.000000 2.691943 4.685756 3.789835 3.169781 3.030260 1.214986 3.735145 5.646999 3.549127 1.396931 1.382139 2.415403 3.258905 3.439338 4.070489 2.521940 0.000000 7.870971 1.470038 8.882988 8.178899 5.793256 5.243679 7.761372 9.866212 3.648079 4.148939 6.422261 2.798874 7.975337 2.377274 8.425017 4.586081 5.189624 0.000000 2.725570 7.925179 3.839722 2.905524 6.150407 3.231552 4.325485 4.746914 7.036230 5.001010 3.697810 5.682632 1.392352 6.819737 2.439184 5.988302 3.752700 8.079509 0.000000 9.360700 2.403701 10.333152 9.689187 6.991828 6.753707 9.058652 11.160450 4.705546 5.579687 7.882855 4.274450 9.434231 3.629968 9.809817 5.831924 6.681955 1.512927 9.535307 0.000000 6.993812 2.868901 7.312112 7.814272 2.996403 5.881652 5.860057 8.044099 1.460025 3.603818 5.340801 3.642437 7.554493 2.535661 7.628046 2.519388 4.941221 4.338880 8.367035 5.012231 0.000000 4.080578 8.575821 4.457422 5.027577 6.425146 5.068940 3.433643 2.963213 7.463711 5.938442 4.814774 6.701028 2.402620 7.520732 1.394763 6.489045 5.100258 8.954025 2.789944 10.275282 8.526235 0.000000 4.033266 8.567113 4.996318 4.283000 7.153555 4.251869 4.981755 5.052119 7.866721 5.947539 4.918482 6.461230 2.404439 7.564820 2.807211 6.932157 4.840846 8.607941 1.392900 9.989932 9.168077 2.414669 0.000000 4.566327 8.876916 5.243511 5.169296 7.273609 5.069054 4.621832 4.317985 8.062701 6.364462 5.378728 6.933123 2.771839 7.891614 2.423506 7.154651 5.421482 9.032321 2.411329 10.352804 9.242840 1.393392 1.391330 0.000000 3.226805 7.974972 2.931088 4.610160 4.703193 4.998345 1.330843 1.215002 6.307102 5.096329 3.669973 6.216042 2.575822 6.792693 1.498013 5.173712 4.461483 8.725411 3.843638 10.053734 7.159737 2.463473 4.302788 3.762979 0.000000 9.902826 2.961954 10.785898 10.416876 7.302430 7.471400 9.118842 11.139851 5.025562 6.147672 8.433740 4.957731 9.805803 4.166420 9.970813 6.221011 7.307191 2.544104 9.987076 1.529535 5.085967 10.321583 10.310098 10.476777 10.109701 0.000000 4.230420 7.265001 3.621665 5.666922 3.356567 5.679298 1.453547 2.691581 5.224247 4.778459 3.845096 5.980123 4.396359 6.131651 3.703696 4.202242 4.709119 8.342314 5.745631 9.536583 5.672597 4.699651 6.415412 5.975037 2.371591 9.501450 0.000000 2.323223 5.694658 2.544565 3.394332 1.943494 3.177612 2.510930 4.471404 3.788459 2.465391 1.024525 3.864144 3.376414 4.388660 3.771812 2.419489 2.073519 6.591743 4.468544 7.982180 4.803859 5.077914 5.604139 5.857010 3.474588 8.418603 3.057611 0.000000 7.557895 2.082312 8.634124 7.902640 5.896520 4.868789 7.383295 9.379319 3.933493 4.068165 6.235983 2.718898 7.430630 2.628919 7.827924 4.688799 4.952492 1.092394 7.443086 2.171776 4.785261 8.222121 7.834508 8.217160 8.238230 2.780058 8.093998 6.477485 0.000000 7.688563 2.080182 8.765075 7.811979 5.920864 4.959277 8.007966 10.119884 3.947592 4.113964 6.278447 2.772088 7.938911 2.654122 8.559553 4.716102 5.016210 1.091355 7.962573 2.174595 4.779880 9.164091 8.591008 9.171772 8.943973 3.499719 8.651379 6.557096 1.784685 0.000000 2.827988 7.947840 4.104157 2.459068 6.385217 2.971182 5.058203 5.654043 7.177353 5.037514 3.768961 5.640680 2.149755 6.860233 3.415916 6.146156 3.707262 8.004343 1.080946 9.480720 8.567334 3.870641 2.152524 3.393282 4.722058 10.088744 6.436363 4.682607 7.431358 7.744127 0.000000 9.747100 2.627695 10.653662 10.045837 7.096871 7.235805 9.502566 11.672004 4.792522 5.893562 8.195841 4.673147 10.001301 3.881483 10.416564 5.992383 7.065048 2.136733 10.175647 1.094703 4.901180 10.989713 10.738408 11.134537 10.573056 2.172440 9.870724 8.235145 3.062747 2.490618 10.075469 0.000000 9.877001 3.334860 10.946458 10.088384 7.862045 7.107080 9.784531 11.837302 5.636624 6.239841 8.484517 4.866346 9.880457 4.450114 10.328222 6.668517 7.209127 2.103953 9.833475 1.094933 6.059658 10.720087 10.222467 10.661290 10.704480 2.166118 10.369686 8.691258 2.506967 2.439467 9.711284 1.757846 0.000000 6.814039 3.912718 6.915714 7.734882 2.586651 6.184443 5.475282 7.582472 2.069750 3.914416 5.227783 4.301415 7.477472 3.379048 7.461533 2.593102 5.114266 5.377193 8.435007 6.098859 1.087988 8.436785 9.284184 9.286455 6.803540 6.131530 5.051868 4.519309 5.763986 5.768614 8.690517 5.976219 7.142820 0.000000 7.658388 2.908869 8.010756 8.340103 3.716614 6.394526 6.819406 9.024115 2.097554 4.167880 5.971815 4.035575 8.350316 2.868971 8.540149 3.206764 5.513987 4.310049 9.104044 4.808554 1.089502 9.475504 9.962530 10.135730 8.119956 5.047585 6.632512 5.496978 4.978056 4.630367 9.201501 4.466277 5.848006 1.780802 0.000000 7.598391 2.879741 7.942509 8.493478 3.740203 6.376769 6.143163 8.255448 2.095858 4.171658 5.994221 4.026165 7.936717 2.853104 7.874617 3.219653 5.513329 4.282459 8.716870 4.755081 1.089406 8.630951 9.377854 9.340410 7.405459 4.511600 5.955207 5.471188 4.629808 4.945471 9.001987 4.749280 5.830118 1.780635 1.784828 0.000000 4.939825 9.054462 5.099949 5.998286 6.842651 5.985929 3.645137 2.757604 7.896098 6.593037 5.573216 7.351442 3.383153 8.044555 2.139124 6.982067 5.903646 9.499718 3.872947 10.750859 8.830547 1.083026 3.397819 2.154629 2.620090 10.653202 4.692539 5.676904 8.753855 9.810714 4.953577 11.479041 11.238993 8.684080 9.833930 8.841140 0.000000 4.868055 9.040316 5.920146 4.859809 8.025472 4.719380 6.038378 6.114686 8.563902 6.607169 5.730613 6.959065 3.384091 8.117986 3.890086 7.702194 5.500397 8.913166 2.143709 10.262223 9.908904 3.398887 1.082883 2.154049 5.385476 10.634840 7.479601 6.497084 8.097824 8.840440 2.472538 11.048503 10.382500 10.105861 10.655891 10.104825 4.297076 0.000000 5.649143 9.558951 6.293248 6.213878 8.217387 5.990537 5.504834 5.011891 8.883993 7.268710 6.428729 7.727866 3.855047 8.655895 3.399389 8.058380 6.396216 9.633329 3.394417 10.884647 10.032698 2.145511 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7.171102 6.269553 4.543089 7.855705 6.831935 9.572681 9.052624 10.745738 1.790868 0.000000 4.494471 6.435107 4.051722 5.861233 2.475068 5.499522 2.027365 3.737844 4.308129 4.196923 3.692802 5.358354 4.865270 5.339235 4.375267 3.379597 4.412495 7.607925 6.164040 8.748772 4.639521 5.411949 6.918515 6.597200 3.232846 8.724484 1.085600 2.773516 7.466627 7.933595 6.752065 9.008440 9.632234 3.975370 5.584998 4.965054 5.485677 7.945954 7.443289 8.681031 7.990827 9.710384 1.791826 1.792873 0.000000 C15H18N4O7S 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5092,.0217,-1.5418;-4.6234,-.1303,.0586;3.2414,1.2873,-1.4755;2.6296,-.8144,-2.7324;-.8719,2.4333,-.5973;.0124,-1.6359,-1.3662;1.9481,1.5875,1.1558;4.055,1.6848,1.9497;-2.9476,1.4411,-.1677;-1.3352,.128,-.8082;.8845,.4894,-1.3927;-2.4513,-.6996,-.6221;2.8974,-.9799,-.0993;-3.3743,.1333,-.2444;3.2065,-.3981,1.1415;-1.6261,1.4695,-.531;-.1211,-.4395,-1.2024;-5.0586,-1.5313,-.0355;2.9745,-2.3564,-.2941;-6.5036,-1.5862,.4094;-3.7488,2.597,.2244;3.6119,-1.236,2.1802;3.3525,-3.1763,.7665;3.6745,-2.6161,1.9987;3.1382,1.0671,1.4455;-6.7051,-1.1981,1.8751;1.7936,3.0187,1.357;.739,1.4402,-1.04;-4.4098,-2.1266,.6109;-4.9336,-1.8484,-1.0723;2.7517,-2.782,-1.2624;-7.1028,-.9458,-.2457;-6.841,-2.6143,.2417;-3.1028,3.4721,.1992;-4.5746,2.729,-.4738;-4.1334,2.4528,1.2334;3.8655,-.7968,3.1372;3.4053,-4.2477,.6184;3.979,-3.2499,2.8228;-6.1191,-1.8467,2.534;-6.3975,-.1653,2.0582;-7.7566,-1.2896,2.159;2.4929,3.5534,.7135;1.9721,3.2671,2.4029;.7674,3.2336,1.0755; 0.2957553 0.0991158 0.0927391 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= 710 RedAO= T EigKep= 2.04D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 9.54D-07 NBFU= 708 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= 722 722 722 722 722 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1726.64376152265 -1726.64376152 1 1.720972987737e+03 -9.726655797771e+03 3.441787862055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245620805 LenY= 4245076899 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. PT1215.400S 2022-06-10T05:22:09.000 -89.10547 -19.19083 -19.18877 -19.15236 -19.15192 -19.13636 -19.13585 -19.13389 -14.42225 -14.39608 -14.38366 -14.35666 -10.35471 -10.34096 -10.33091 -10.32411 -10.24180 -10.23200 -10.22808 -10.22108 -10.21341 -10.20778 -10.20227 -10.19889 -10.19740 -10.16942 -10.15377 -8.16630 -6.12958 -6.12871 -6.12700 -1.15996 -1.14384 -1.13148 -1.11128 -1.08958 -1.04960 -1.04679 -1.04394 -0.97619 -0.95647 -0.89866 -0.86663 -0.80441 -0.79997 -0.79455 -0.76227 -0.74061 -0.72642 -0.70902 -0.67306 -0.65484 -0.64400 -0.64040 -0.61952 -0.59575 -0.59279 -0.58839 -0.57289 -0.55029 -0.53965 -0.53398 -0.52605 -0.51162 -0.50746 -0.50357 -0.49600 -0.49461 -0.48790 -0.48455 -0.47920 -0.47209 -0.47035 -0.45956 -0.43925 -0.43465 -0.43304 -0.42924 -0.41696 -0.41514 -0.41128 -0.40047 -0.39735 -0.39177 -0.38644 -0.38366 -0.37320 -0.36990 -0.36382 -0.36181 -0.35019 -0.34803 -0.34774 -0.34466 -0.33983 -0.33028 -0.32478 -0.32095 -0.31539 -0.31388 -0.30633 -0.28973 -0.28113 -0.25488 -0.07512 -0.04732 -0.04226 -0.00326 -0.00029 0.00684 0.01585 0.01947 0.02041 0.02326 0.02565 0.02820 0.03298 0.03442 0.03683 0.04176 0.04340 0.04612 0.04945 0.05055 0.05350 0.05598 0.05918 0.06474 0.06725 0.06970 0.07196 0.07373 0.08054 0.08130 0.08272 0.08501 0.08738 0.09073 0.09401 0.09671 0.09787 0.10329 0.10723 0.10934 0.11341 0.11643 0.12150 0.12338 0.12686 0.12812 0.12907 0.13143 0.13871 0.14117 0.14208 0.14545 0.15051 0.15241 0.15523 0.15768 0.16008 0.16147 0.16570 0.16971 0.17045 0.17426 0.17477 0.17810 0.18452 0.18646 0.19048 0.19063 0.19408 0.19756 0.19994 0.20243 0.20379 0.20530 0.20590 0.21048 0.21187 0.21716 0.21817 0.22102 0.22299 0.22403 0.22810 0.23198 0.23303 0.23581 0.23921 0.24100 0.24202 0.24644 0.24738 0.24890 0.25479 0.25555 0.25683 0.26152 0.26447 0.26722 0.26935 0.27232 0.27278 0.27530 0.27669 0.28156 0.28459 0.28722 0.29151 0.29693 0.29882 0.29979 0.30274 0.30479 0.30681 0.31208 0.31340 0.31726 0.32105 0.32340 0.32780 0.33058 0.33230 0.33352 0.34060 0.34250 0.34509 0.34870 0.35238 0.35565 0.36062 0.36426 0.36869 0.37023 0.37602 0.37863 0.38090 0.38996 0.39159 0.39461 0.39774 0.40584 0.40695 0.41127 0.41434 0.42343 0.42372 0.42781 0.43615 0.44085 0.45227 0.45767 0.46038 0.46589 0.47114 0.47409 0.47838 0.48361 0.48925 0.49134 0.49723 0.49972 0.50928 0.51388 0.51805 0.52801 0.52933 0.53273 0.53445 0.53789 0.54735 0.55188 0.56170 0.56401 0.56574 0.57252 0.57924 0.58176 0.58613 0.59706 0.60135 0.60151 0.60850 0.61658 0.62150 0.62887 0.63280 0.64595 0.64682 0.65415 0.65850 0.66685 0.66940 0.67601 0.67963 0.68574 0.69134 0.69463 0.69753 0.70301 0.70657 0.71039 0.71425 0.71772 0.72110 0.72522 0.73040 0.73580 0.73792 0.74564 0.75311 0.76106 0.76585 0.77017 0.77611 0.77986 0.78966 0.79579 0.80281 0.80889 0.81277 0.82186 0.82609 0.83754 0.84094 0.84566 0.85887 0.86962 0.87601 0.87881 0.88942 0.89734 0.90845 0.91370 0.91795 0.92431 0.93309 0.93757 0.94799 0.96006 0.96844 0.97183 0.97677 0.97792 0.99316 1.00356 1.01350 1.01900 1.02156 1.03097 1.03215 1.03517 1.04652 1.06000 1.06244 1.07065 1.07520 1.08645 1.09510 1.10126 1.10603 1.11712 1.12059 1.12556 1.13815 1.15183 1.15680 1.16514 1.17082 1.17287 1.18042 1.18311 1.18554 1.19752 1.20550 1.20625 1.20997 1.22092 1.23261 1.23712 1.24187 1.24538 1.24858 1.25839 1.26110 1.27103 1.27479 1.27793 1.28280 1.29789 1.31438 1.32395 1.32884 1.33900 1.33939 1.34761 1.36071 1.39326 1.40034 1.40804 1.42170 1.42359 1.44010 1.44401 1.45301 1.46857 1.47025 1.47443 1.48514 1.48796 1.49528 1.50557 1.50758 1.51340 1.51970 1.54276 1.54489 1.55232 1.55562 1.55902 1.56542 1.56659 1.58075 1.58737 1.59009 1.60042 1.60660 1.61184 1.61438 1.62415 1.63640 1.65613 1.65861 1.66335 1.66460 1.67675 1.67818 1.68602 1.69205 1.70146 1.70737 1.71698 1.72562 1.73571 1.74113 1.74378 1.75528 1.76375 1.76728 1.77028 1.77823 1.79180 1.80115 1.80900 1.81580 1.83109 1.83217 1.83324 1.84280 1.85863 1.86779 1.87323 1.88230 1.89023 1.89834 1.90394 1.91601 1.92464 1.94096 1.95941 1.96409 1.96670 1.97859 1.98584 1.99910 2.00800 2.01727 2.02281 2.03389 2.04591 2.05450 2.05947 2.06209 2.07419 2.08262 2.09220 2.10687 2.11327 2.12750 2.13909 2.15095 2.16141 2.17338 2.17975 2.20947 2.21744 2.23491 2.23800 2.25264 2.26626 2.27075 2.27683 2.32982 2.33841 2.34207 2.35778 2.37157 2.38335 2.39243 2.40447 2.41243 2.43588 2.45115 2.45943 2.46263 2.46967 2.48092 2.49935 2.51064 2.52651 2.53004 2.53433 2.54555 2.55184 2.55293 2.56290 2.57336 2.58124 2.58373 2.59768 2.61097 2.61553 2.63118 2.63742 2.64393 2.65491 2.65967 2.67476 2.67621 2.68777 2.70175 2.70715 2.72202 2.73480 2.74287 2.74917 2.75869 2.76362 2.76864 2.78679 2.79137 2.79912 2.80440 2.80983 2.81593 2.81806 2.82510 2.83054 2.83420 2.83793 2.84044 2.84802 2.85153 2.85639 2.87572 2.88514 2.89407 2.89825 2.89964 2.90273 2.90780 2.92046 2.92684 2.94160 2.94301 2.95456 2.96561 2.98342 3.00259 3.02746 3.03240 3.03747 3.05148 3.06039 3.06287 3.08429 3.09714 3.10703 3.12438 3.14158 3.17557 3.19500 3.20639 3.23144 3.23895 3.24459 3.24980 3.28816 3.33634 3.34324 3.34471 3.36488 3.36639 3.38293 3.40125 3.41623 3.47516 3.48429 3.51007 3.52846 3.54589 3.56211 3.56738 3.57502 3.58836 3.59868 3.60904 3.67860 3.72965 3.74911 3.77313 3.78797 3.79988 3.81153 3.82472 3.83645 3.84463 3.84754 3.85201 3.88025 3.92878 3.95481 3.97145 3.98613 3.99797 4.02421 4.03464 4.03920 4.06734 4.08109 4.11376 4.14147 4.16158 4.19043 4.28732 4.33099 4.33313 4.56381 4.68583 4.79969 4.82571 4.95616 5.01113 5.03710 5.06118 5.06631 5.07271 5.07786 5.08788 5.10145 5.10869 5.15179 5.16971 5.19921 5.21640 5.31360 5.34096 5.37854 5.40247 5.49734 5.59778 5.76203 5.83497 5.85273 5.88778 8.19012 17.37290 17.42931 17.57753 23.56323 23.82112 23.83871 23.85606 23.86242 23.87430 23.90959 23.92880 23.93209 23.94281 23.94994 23.99080 24.04643 24.07038 24.16909 35.45850 35.51740 35.56823 35.66171 49.87615 49.88739 49.93139 49.95166 49.99265 50.01940 50.05117 189.30622 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 O O O O O O O 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 H H H H 0.821552 -0.190432 -0.332425 -0.176097 -0.432767 -0.338219 -0.061384 -0.344511 -0.395080 -0.309428 -0.397550 -0.012046 -0.070971 0.296678 0.416415 0.281657 0.199056 -0.043079 0.027704 -0.355929 -0.211044 -0.137659 -0.466732 -0.300255 -0.280342 -0.468181 -0.284275 0.407479 0.201031 0.205076 0.204231 0.169858 0.175997 0.201126 0.203609 0.203184 0.186298 0.185437 0.186861 0.150001 0.147523 0.155204 0.193079 0.188471 0.200878 -0.00000 -12.2901 -0.9216 7.8919 14.6348 -144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069 11.4885 6.3082 -17.7968 -24.4260 12.3765 -8.9069 -365.1944 -3.1124 51.2572 -12.5065 -109.5579 30.1556 -32.4557 1.4089 40.0051 -34.6462 -11017.5348 -2530.0198 -1909.1932 -161.6806 -2.6608 -187.0721 13.3297 176.2318 -62.2265 -2086.9368 -2325.5429 -763.3688 -168.4410 38.3705 -84.9732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-06-10T00:00:00.000 0 Wavefunction propoxycarbazone_Na CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1726.6437615 RMSD=3.147e-09 Dipole=4.5926072,-1.4809845,-3.1411496 Quadrupole=11.4583596,4.2554261,-15.7137858,19.6891557,2.7329625,-0.1699949 PG=C01 [X(C15H18N4O7S1)] 0 -2.3124972721 0.5664236185 1.6307913596 0 4.680805239 -0.4625499728 -0.2382907485 0 -2.9854601437 1.8139812197 1.2662994858 0 -2.3928439458 0.0841430019 3.006327298 0 1.1100691409 2.4195351538 -0.0987330075 0 0.0838969853 -1.236135785 1.7760154473 0 -1.8588249087 1.3242411919 -1.412745465 0 -4.0071933598 1.3440059245 -2.0932858018 0 3.1018991647 1.2173968709 -0.3542284207 0 1.4745848578 0.226981648 0.6971142011 0 -0.6807675246 0.8723387295 1.277972289 0 2.5343772002 -0.6904942727 0.6816843818 0 -2.8446645514 -0.7535189504 0.5312144343 0 3.4690765014 -0.0482627884 0.0474870522 0 -3.2079254638 -0.5015948375 -0.8023139321 0 1.8107131516 1.425978239 0.0562713191 0 0.2637417631 -0.1366372176 1.2912986842 0 5.0531128702 -1.8139247405 0.2046386217 0 -2.974943971 -2.0217215761 1.0909775859 0 6.4605825567 -2.077513567 -0.2837226996 0 3.9297970564 2.1745167006 -1.0823638027 0 -3.7222433169 -1.5561991096 -1.5564025763 0 -3.4625432672 -3.0666167002 0.3095609465 0 -3.8391544607 -2.8322907584 -1.0091708729 0 -3.0895052671 0.8237155707 -1.4904790426 0 6.5817043176 -2.1042191035 -1.8082201711 0 -1.6492666961 2.6384489456 -1.9973328764 0 -0.513561682 1.6847210327 0.6765342104 0 4.3343164801 -2.5157856627 -0.2243696893 0 4.982913631 -1.8371581283 1.2934860629 0 -2.7083674876 -2.1897679393 2.1249710517 0 7.1326867428 -1.3267558682 0.1440768229 0 6.7584131209 -3.0442731038 0.1352667631 0 3.3300857577 3.0649917167 -1.2587656403 0 4.8061350325 2.4328016552 -0.4887859084 0 4.2383297101 1.7444059885 -2.034528568 0 -4.0179987142 -1.3700161901 -2.5814924544 0 -3.5569609041 -4.0551037453 0.7415501941 0 -4.2285160578 -3.6402532162 -1.6166005169 0 5.9221708165 -2.8646739134 -2.2381571713 0 6.3127684648 -1.1389042735 -2.2448876721 0 7.6061335244 -2.3350938612 -2.1114434412 0 -2.277058999 3.3680704967 -1.4851072845 0 -1.8853896832 2.6126700458 -3.0609162722 0 -0.5972626878 2.8534229791 -1.8373311308 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H18N4O7S)] 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3125,.5664,1.6308;4.6808,-.4626,-.2383;-2.9855,1.814,1.2663;-2.3928,.0841,3.0063;1.1101,2.4195,-.0987;.0839,-1.2361,1.776;-1.8588,1.3242,-1.4127;-4.0072,1.344,-2.0933;3.1019,1.2174,-.3542;1.4746,.227,.6971;-.6808,.8723,1.278;2.5344,-.6905,.6817;-2.8447,-.7535,.5312;3.4691,-.0483,.0475;-3.2079,-.5016,-.8023;1.8107,1.426,.0563;.2637,-.1366,1.2913;5.0531,-1.8139,.2046;-2.9749,-2.0217,1.091;6.4606,-2.0775,-.2837;3.9298,2.1745,-1.0824;-3.7222,-1.5562,-1.5564;-3.4625,-3.0666,.3096;-3.8392,-2.8323,-1.0092;-3.0895,.8237,-1.4905;6.5817,-2.1042,-1.8082;-1.6493,2.6384,-1.9973;-.5136,1.6847,.6765;4.3343,-2.5158,-.2244;4.9829,-1.8372,1.2935;-2.7084,-2.1898,2.125;7.1327,-1.3268,.1441;6.7584,-3.0443,.1353;3.3301,3.065,-1.2588;4.8061,2.4328,-.4888;4.2383,1.7444,-2.0345;-4.018,-1.37,-2.5815;-3.557,-4.0551,.7416;-4.2285,-3.6403,-1.6166;5.9222,-2.8647,-2.2382;6.3128,-1.1389,-2.2449;7.6061,-2.3351,-2.1114;-2.2771,3.3681,-1.4851;-1.8854,2.6127,-3.0609;-.5973,2.8534,-1.8373; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 propoxycarbazone_Na CONF140 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 16 16 16 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 737 A 710 A 710 1130 737 104 104 2837.2873641557 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 -0.0524777771 PCM SMD-Coulomb. 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0.2957553 0.0991158 0.0927391 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= 710 RedAO= T EigKep= 2.04D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 9.54D-07 NBFU= 708 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= 722 722 722 722 722 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1726.64376152265 -1726.64376152 1 1.720972987737e+03 -9.726655797771e+03 3.441787862055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245620805 LenY= 4245076899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3735 283.49 0.0387 0.000 104 105 0.70454 -1726.48303812 2 Singlet-A 4.8358 256.39 0.0675 0.000 102 105 0.12766 102 106 -0.19098 103 105 0.62542 104 106 0.10434 3 Singlet-A 5.0639 244.84 0.1852 0.000 102 105 -0.17769 104 106 0.52827 104 107 0.41740 4 Singlet-A 5.1800 239.35 0.0596 0.000 99 105 0.25529 102 105 0.48002 103 105 -0.12735 103 106 0.23455 103 107 -0.10703 104 106 0.26263 5 Singlet-A 5.2446 236.41 0.0177 0.000 102 105 0.18800 104 106 -0.36563 104 107 0.55314 6 Singlet-A 5.4681 226.74 0.0650 0.000 99 105 0.50809 99 106 -0.13668 100 105 0.17031 102 105 -0.32418 102 106 -0.16377 103 105 0.14074 7 Singlet-A 5.7529 215.52 0.0055 0.000 98 105 0.35504 98 106 0.13990 98 107 0.15730 100 105 -0.20184 100 107 -0.11235 101 105 -0.24845 102 106 -0.10637 103 106 -0.31724 103 107 -0.25412 8 Singlet-A 5.8099 213.40 0.1155 0.000 97 105 0.16160 98 105 0.15662 98 107 0.10159 100 105 -0.30617 100 107 -0.10532 101 105 0.34446 102 105 -0.12297 102 106 -0.16082 102 107 -0.13072 103 106 0.31355 9 Singlet-A 5.8261 212.81 0.0078 0.000 98 105 -0.12449 100 105 0.20495 101 105 0.42782 103 106 -0.27773 103 107 -0.39749 10 Singlet-A 5.9106 209.77 0.0185 0.000 98 105 0.27302 98 106 0.11845 98 107 0.16399 99 105 -0.25631 100 105 0.43858 100 107 0.16464 102 106 -0.10446 103 106 0.14580 PT52776.600S 2022-06-10T05:58:57.000 -89.10547 -19.19083 -19.18877 -19.15236 -19.15192 -19.13636 -19.13585 -19.13389 -14.42225 -14.39608 -14.38366 -14.35666 -10.35471 -10.34096 -10.33091 -10.32411 -10.24180 -10.23200 -10.22808 -10.22108 -10.21341 -10.20778 -10.20227 -10.19889 -10.19740 -10.16942 -10.15377 -8.16630 -6.12958 -6.12871 -6.12700 -1.15996 -1.14384 -1.13148 -1.11128 -1.08958 -1.04960 -1.04679 -1.04394 -0.97619 -0.95647 -0.89866 -0.86663 -0.80441 -0.79997 -0.79455 -0.76227 -0.74061 -0.72642 -0.70902 -0.67306 -0.65484 -0.64400 -0.64040 -0.61952 -0.59575 -0.59279 -0.58839 -0.57289 -0.55029 -0.53965 -0.53398 -0.52605 -0.51162 -0.50746 -0.50357 -0.49600 -0.49461 -0.48790 -0.48455 -0.47920 -0.47209 -0.47035 -0.45956 -0.43925 -0.43465 -0.43304 -0.42924 -0.41696 -0.41514 -0.41128 -0.40047 -0.39735 -0.39177 -0.38644 -0.38366 -0.37320 -0.36990 -0.36382 -0.36181 -0.35019 -0.34803 -0.34774 -0.34466 -0.33983 -0.33028 -0.32478 -0.32095 -0.31539 -0.31388 -0.30633 -0.28973 -0.28113 -0.25488 -0.07512 -0.04732 -0.04226 -0.00326 -0.00029 0.00684 0.01585 0.01947 0.02041 0.02326 0.02565 0.02820 0.03298 0.03442 0.03683 0.04176 0.04340 0.04612 0.04945 0.05055 0.05350 0.05598 0.05918 0.06474 0.06725 0.06970 0.07196 0.07373 0.08054 0.08130 0.08272 0.08501 0.08738 0.09073 0.09401 0.09671 0.09787 0.10329 0.10723 0.10934 0.11341 0.11643 0.12150 0.12338 0.12686 0.12812 0.12907 0.13143 0.13871 0.14117 0.14208 0.14545 0.15051 0.15241 0.15523 0.15768 0.16008 0.16147 0.16570 0.16971 0.17045 0.17426 0.17477 0.17810 0.18452 0.18646 0.19048 0.19063 0.19408 0.19756 0.19994 0.20243 0.20379 0.20530 0.20590 0.21048 0.21187 0.21716 0.21817 0.22102 0.22299 0.22403 0.22810 0.23198 0.23303 0.23581 0.23921 0.24100 0.24202 0.24644 0.24738 0.24890 0.25479 0.25555 0.25683 0.26152 0.26447 0.26722 0.26935 0.27232 0.27278 0.27530 0.27669 0.28156 0.28459 0.28722 0.29151 0.29693 0.29882 0.29979 0.30274 0.30479 0.30681 0.31208 0.31340 0.31726 0.32105 0.32340 0.32780 0.33058 0.33230 0.33352 0.34060 0.34250 0.34509 0.34870 0.35238 0.35565 0.36062 0.36426 0.36869 0.37023 0.37602 0.37863 0.38090 0.38996 0.39159 0.39461 0.39774 0.40584 0.40695 0.41127 0.41434 0.42343 0.42372 0.42781 0.43615 0.44085 0.45227 0.45767 0.46038 0.46589 0.47114 0.47409 0.47838 0.48361 0.48925 0.49134 0.49723 0.49972 0.50928 0.51388 0.51805 0.52801 0.52933 0.53273 0.53445 0.53789 0.54735 0.55188 0.56170 0.56401 0.56574 0.57252 0.57924 0.58176 0.58613 0.59706 0.60135 0.60151 0.60850 0.61658 0.62150 0.62887 0.63280 0.64595 0.64682 0.65415 0.65850 0.66685 0.66940 0.67601 0.67963 0.68574 0.69134 0.69463 0.69753 0.70301 0.70657 0.71039 0.71425 0.71772 0.72110 0.72522 0.73040 0.73580 0.73792 0.74564 0.75311 0.76106 0.76585 0.77017 0.77611 0.77986 0.78966 0.79579 0.80281 0.80889 0.81277 0.82186 0.82609 0.83754 0.84094 0.84566 0.85887 0.86962 0.87601 0.87881 0.88942 0.89734 0.90845 0.91370 0.91795 0.92431 0.93309 0.93757 0.94799 0.96006 0.96844 0.97183 0.97677 0.97792 0.99316 1.00356 1.01350 1.01900 1.02156 1.03097 1.03215 1.03517 1.04652 1.06000 1.06244 1.07065 1.07520 1.08645 1.09510 1.10126 1.10603 1.11712 1.12059 1.12556 1.13815 1.15183 1.15680 1.16514 1.17082 1.17287 1.18042 1.18311 1.18554 1.19752 1.20550 1.20625 1.20997 1.22092 1.23261 1.23712 1.24187 1.24538 1.24858 1.25839 1.26110 1.27103 1.27479 1.27793 1.28280 1.29789 1.31438 1.32395 1.32884 1.33900 1.33939 1.34761 1.36071 1.39326 1.40034 1.40804 1.42170 1.42359 1.44010 1.44401 1.45301 1.46857 1.47025 1.47443 1.48514 1.48796 1.49528 1.50557 1.50758 1.51340 1.51970 1.54276 1.54489 1.55232 1.55562 1.55902 1.56542 1.56659 1.58075 1.58737 1.59009 1.60042 1.60660 1.61184 1.61438 1.62415 1.63640 1.65613 1.65861 1.66335 1.66460 1.67675 1.67818 1.68602 1.69205 1.70146 1.70737 1.71698 1.72562 1.73571 1.74113 1.74378 1.75528 1.76375 1.76728 1.77028 1.77823 1.79180 1.80115 1.80900 1.81580 1.83109 1.83217 1.83324 1.84280 1.85863 1.86779 1.87323 1.88230 1.89023 1.89834 1.90394 1.91601 1.92464 1.94096 1.95941 1.96409 1.96670 1.97859 1.98584 1.99910 2.00800 2.01727 2.02281 2.03389 2.04591 2.05450 2.05947 2.06209 2.07419 2.08262 2.09220 2.10687 2.11327 2.12750 2.13909 2.15095 2.16141 2.17338 2.17975 2.20947 2.21744 2.23491 2.23800 2.25264 2.26626 2.27075 2.27683 2.32982 2.33841 2.34207 2.35778 2.37157 2.38335 2.39243 2.40447 2.41243 2.43588 2.45115 2.45943 2.46263 2.46967 2.48092 2.49935 2.51064 2.52651 2.53004 2.53433 2.54555 2.55184 2.55293 2.56290 2.57336 2.58124 2.58373 2.59768 2.61097 2.61553 2.63118 2.63742 2.64393 2.65491 2.65967 2.67476 2.67621 2.68777 2.70175 2.70715 2.72202 2.73480 2.74287 2.74917 2.75869 2.76362 2.76864 2.78679 2.79137 2.79912 2.80440 2.80983 2.81593 2.81806 2.82510 2.83054 2.83420 2.83793 2.84044 2.84802 2.85153 2.85639 2.87572 2.88514 2.89407 2.89825 2.89964 2.90273 2.90780 2.92046 2.92684 2.94160 2.94301 2.95456 2.96561 2.98342 3.00259 3.02746 3.03240 3.03747 3.05148 3.06039 3.06287 3.08429 3.09714 3.10703 3.12438 3.14158 3.17557 3.19500 3.20639 3.23144 3.23895 3.24459 3.24980 3.28816 3.33634 3.34324 3.34471 3.36488 3.36639 3.38293 3.40125 3.41623 3.47516 3.48429 3.51007 3.52846 3.54589 3.56211 3.56738 3.57502 3.58836 3.59868 3.60904 3.67860 3.72965 3.74911 3.77313 3.78797 3.79988 3.81153 3.82472 3.83645 3.84463 3.84754 3.85201 3.88025 3.92878 3.95481 3.97145 3.98613 3.99797 4.02421 4.03464 4.03920 4.06734 4.08109 4.11376 4.14147 4.16158 4.19043 4.28732 4.33099 4.33313 4.56381 4.68583 4.79969 4.82571 4.95616 5.01113 5.03710 5.06118 5.06631 5.07271 5.07786 5.08788 5.10145 5.10869 5.15179 5.16971 5.19921 5.21640 5.31360 5.34096 5.37854 5.40247 5.49734 5.59778 5.76203 5.83497 5.85273 5.88778 8.19012 17.37290 17.42931 17.57753 23.56323 23.82112 23.83871 23.85606 23.86242 23.87430 23.90959 23.92880 23.93209 23.94281 23.94994 23.99080 24.04643 24.07038 24.16909 35.45850 35.51740 35.56823 35.66171 49.87615 49.88739 49.93139 49.95166 49.99265 50.01940 50.05117 189.30622 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 O O O O O O O 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 H H H H 0.821552 -0.190432 -0.332425 -0.176097 -0.432767 -0.338219 -0.061384 -0.344511 -0.395080 -0.309428 -0.397550 -0.012046 -0.070971 0.296678 0.416415 0.281657 0.199056 -0.043079 0.027704 -0.355929 -0.211044 -0.137659 -0.466732 -0.300255 -0.280342 -0.468181 -0.284275 0.407479 0.201031 0.205076 0.204231 0.169858 0.175997 0.201126 0.203609 0.203184 0.186298 0.185437 0.186861 0.150001 0.147523 0.155204 0.193079 0.188471 0.200878 -0.00000 -12.2901 -0.9216 7.8919 14.6348 -144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069 11.4885 6.3082 -17.7968 -24.4260 12.3765 -8.9069 -365.1944 -3.1124 51.2572 -12.5065 -109.5579 30.1556 -32.4557 1.4089 40.0051 -34.6462 -11017.5348 -2530.0198 -1909.1932 -161.6806 -2.6608 -187.0721 13.3297 176.2318 -62.2265 -2086.9368 -2325.5429 -763.3688 -168.4410 38.3705 -84.9732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-06-10T00:00:00.000 0 Electronic spectrum propoxycarbazone_Na CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1726.6437615 RMSD=3.910e-09 PG=C01 [X(C15H18N4O7S1)] 0 -2.3124972721 0.5664236185 1.6307913596 0 4.680805239 -0.4625499728 -0.2382907485 0 -2.9854601437 1.8139812197 1.2662994858 0 -2.3928439458 0.0841430019 3.006327298 0 1.1100691409 2.4195351538 -0.0987330075 0 0.0838969853 -1.236135785 1.7760154473 0 -1.8588249087 1.3242411919 -1.412745465 0 -4.0071933598 1.3440059245 -2.0932858018 0 3.1018991647 1.2173968709 -0.3542284207 0 1.4745848578 0.226981648 0.6971142011 0 -0.6807675246 0.8723387295 1.277972289 0 2.5343772002 -0.6904942727 0.6816843818 0 -2.8446645514 -0.7535189504 0.5312144343 0 3.4690765014 -0.0482627884 0.0474870522 0 -3.2079254638 -0.5015948375 -0.8023139321 0 1.8107131516 1.425978239 0.0562713191 0 0.2637417631 -0.1366372176 1.2912986842 0 5.0531128702 -1.8139247405 0.2046386217 0 -2.974943971 -2.0217215761 1.0909775859 0 6.4605825567 -2.077513567 -0.2837226996 0 3.9297970564 2.1745167006 -1.0823638027 0 -3.7222433169 -1.5561991096 -1.5564025763 0 -3.4625432672 -3.0666167002 0.3095609465 0 -3.8391544607 -2.8322907584 -1.0091708729 0 -3.0895052671 0.8237155707 -1.4904790426 0 6.5817043176 -2.1042191035 -1.8082201711 0 -1.6492666961 2.6384489456 -1.9973328764 0 -0.513561682 1.6847210327 0.6765342104 0 4.3343164801 -2.5157856627 -0.2243696893 0 4.982913631 -1.8371581283 1.2934860629 0 -2.7083674876 -2.1897679393 2.1249710517 0 7.1326867428 -1.3267558682 0.1440768229 0 6.7584131209 -3.0442731038 0.1352667631 0 3.3300857577 3.0649917167 -1.2587656403 0 4.8061350325 2.4328016552 -0.4887859084 0 4.2383297101 1.7444059885 -2.034528568 0 -4.0179987142 -1.3700161901 -2.5814924544 0 -3.5569609041 -4.0551037453 0.7415501941 0 -4.2285160578 -3.6402532162 -1.6166005169 0 5.9221708165 -2.8646739134 -2.2381571713 0 6.3127684648 -1.1389042735 -2.2448876721 0 7.6061335244 -2.3350938612 -2.1114434412 0 -2.277058999 3.3680704967 -1.4851072845 0 -1.8853896832 2.6126700458 -3.0609162722 0 -0.5972626878 2.8534229791 -1.8373311308 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H18N4O7S)] 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3125,.5664,1.6308;4.6808,-.4626,-.2383;-2.9855,1.814,1.2663;-2.3928,.0841,3.0063;1.1101,2.4195,-.0987;.0839,-1.2361,1.776;-1.8588,1.3242,-1.4127;-4.0072,1.344,-2.0933;3.1019,1.2174,-.3542;1.4746,.227,.6971;-.6808,.8723,1.278;2.5344,-.6905,.6817;-2.8447,-.7535,.5312;3.4691,-.0483,.0475;-3.2079,-.5016,-.8023;1.8107,1.426,.0563;.2637,-.1366,1.2913;5.0531,-1.8139,.2046;-2.9749,-2.0217,1.091;6.4606,-2.0775,-.2837;3.9298,2.1745,-1.0824;-3.7222,-1.5562,-1.5564;-3.4625,-3.0666,.3096;-3.8392,-2.8323,-1.0092;-3.0895,.8237,-1.4905;6.5817,-2.1042,-1.8082;-1.6493,2.6384,-1.9973;-.5136,1.6847,.6765;4.3343,-2.5158,-.2244;4.9829,-1.8372,1.2935;-2.7084,-2.1898,2.125;7.1327,-1.3268,.1441;6.7584,-3.0443,.1353;3.3301,3.065,-1.2588;4.8061,2.4328,-.4888;4.2383,1.7444,-2.0345;-4.018,-1.37,-2.5815;-3.557,-4.0551,.7416;-4.2285,-3.6403,-1.6166;5.9222,-2.8647,-2.2382;6.3128,-1.1389,-2.2449;7.6061,-2.3351,-2.1114;-2.2771,3.3681,-1.4851;-1.8854,2.6127,-3.0609;-.5973,2.8534,-1.8373; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 propoxycarbazone_Na CONF140 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 16 16 16 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1385 A 1223 A 1223 1778 1385 104 104 2837.2873641557 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 -0.0524777771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.311534 0.000000 1.463603 8.137445 0.000000 1.459846 7.801470 2.524130 0.000000 4.259018 4.590866 4.359285 5.231238 0.000000 3.002169 5.078133 4.357061 3.064482 4.234577 0.000000 3.169104 6.880315 2.947276 4.620738 3.426460 4.527460 0.000000 4.164778 9.065648 3.542828 5.495401 5.596551 6.194001 2.253667 0.000000 5.803426 2.308378 6.327556 6.539862 2.340470 4.434648 5.073525 7.319805 0.000000 3.915222 3.410320 4.768075 4.506648 2.360834 2.288832 4.094766 6.251717 2.175867 0.000000 1.697235 5.729524 2.489666 2.557278 2.737924 2.297482 2.971868 4.759513 4.134212 2.323666 0.000000 5.096355 2.346373 6.089563 5.502866 3.508559 2.738638 5.267449 7.391332 2.243935 1.401842 3.624246 0.000000 1.798477 7.570304 2.674365 2.651792 5.109308 3.218528 3.011303 3.555149 6.326938 4.432248 2.807759 5.381515 0.000000 6.025885 1.312094 6.827481 6.567677 3.417063 3.982247 5.692326 7.900375 1.377711 2.115602 4.425246 1.299358 6.371397 0.000000 2.804007 7.908964 3.112964 3.938679 5.260523 4.245401 2.350825 2.389912 6.555120 4.970414 3.549903 5.933968 1.404892 6.746112 0.000000 4.496533 3.448294 4.961652 5.307847 1.225595 3.609192 3.953969 6.202850 1.370831 1.400448 2.829584 2.322560 5.162201 2.218926 5.444212 0.000000 2.691943 4.685756 3.789835 3.169781 3.030260 1.214986 3.735145 5.646999 3.549127 1.396931 1.382139 2.415403 3.258905 3.439338 4.070489 2.521940 0.000000 7.870971 1.470038 8.882988 8.178899 5.793256 5.243679 7.761372 9.866212 3.648079 4.148939 6.422261 2.798874 7.975337 2.377274 8.425017 4.586081 5.189624 0.000000 2.725570 7.925179 3.839722 2.905524 6.150407 3.231552 4.325485 4.746914 7.036230 5.001010 3.697810 5.682632 1.392352 6.819737 2.439184 5.988302 3.752700 8.079509 0.000000 9.360700 2.403701 10.333152 9.689187 6.991828 6.753707 9.058652 11.160450 4.705546 5.579687 7.882855 4.274450 9.434231 3.629968 9.809817 5.831924 6.681955 1.512927 9.535307 0.000000 6.993812 2.868901 7.312112 7.814272 2.996403 5.881652 5.860057 8.044099 1.460025 3.603818 5.340801 3.642437 7.554493 2.535661 7.628046 2.519388 4.941221 4.338880 8.367035 5.012231 0.000000 4.080578 8.575821 4.457422 5.027577 6.425146 5.068940 3.433643 2.963213 7.463711 5.938442 4.814774 6.701028 2.402620 7.520732 1.394763 6.489045 5.100258 8.954025 2.789944 10.275282 8.526235 0.000000 4.033266 8.567113 4.996318 4.283000 7.153555 4.251869 4.981755 5.052119 7.866721 5.947539 4.918482 6.461230 2.404439 7.564820 2.807211 6.932157 4.840846 8.607941 1.392900 9.989932 9.168077 2.414669 0.000000 4.566327 8.876916 5.243511 5.169296 7.273609 5.069054 4.621832 4.317985 8.062701 6.364462 5.378728 6.933123 2.771839 7.891614 2.423506 7.154651 5.421482 9.032321 2.411329 10.352804 9.242840 1.393392 1.391330 0.000000 3.226805 7.974972 2.931088 4.610160 4.703193 4.998345 1.330843 1.215002 6.307102 5.096329 3.669973 6.216042 2.575822 6.792693 1.498013 5.173712 4.461483 8.725411 3.843638 10.053734 7.159737 2.463473 4.302788 3.762979 0.000000 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7.688563 2.080182 8.765075 7.811979 5.920864 4.959277 8.007966 10.119884 3.947592 4.113964 6.278447 2.772088 7.938911 2.654122 8.559553 4.716102 5.016210 1.091355 7.962573 2.174595 4.779880 9.164091 8.591008 9.171772 8.943973 3.499719 8.651379 6.557096 1.784685 0.000000 2.827988 7.947840 4.104157 2.459068 6.385217 2.971182 5.058203 5.654043 7.177353 5.037514 3.768961 5.640680 2.149755 6.860233 3.415916 6.146156 3.707262 8.004343 1.080946 9.480720 8.567334 3.870641 2.152524 3.393282 4.722058 10.088744 6.436363 4.682607 7.431358 7.744127 0.000000 9.747100 2.627695 10.653662 10.045837 7.096871 7.235805 9.502566 11.672004 4.792522 5.893562 8.195841 4.673147 10.001301 3.881483 10.416564 5.992383 7.065048 2.136733 10.175647 1.094703 4.901180 10.989713 10.738408 11.134537 10.573056 2.172440 9.870724 8.235145 3.062747 2.490618 10.075469 0.000000 9.877001 3.334860 10.946458 10.088384 7.862045 7.107080 9.784531 11.837302 5.636624 6.239841 8.484517 4.866346 9.880457 4.450114 10.328222 6.668517 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9.510441 6.019052 10.895146 5.196712 11.046240 7.240963 8.385856 3.486225 11.059516 2.172371 5.908557 11.368679 11.353942 11.508989 11.169618 1.093025 10.507692 9.479514 3.781334 4.326981 11.151559 2.515605 2.503851 6.940646 5.762451 5.290590 11.673593 11.649579 11.916679 1.769814 1.766768 0.000000 4.190382 8.039905 3.238405 5.565121 3.780792 6.116188 2.087437 2.731315 5.902328 5.357552 4.051103 6.657090 4.623335 6.858444 4.038196 4.780947 5.142672 9.134535 6.014409 10.365524 6.333390 5.132453 6.784645 6.411797 2.670925 10.417679 1.090342 3.258264 8.939771 9.355329 6.641405 10.641379 11.197478 5.619890 7.213808 6.737094 5.165501 7.854914 7.276131 10.326740 9.730119 11.427855 0.000000 5.136309 7.780688 4.535731 6.592602 4.217180 6.487473 2.092181 2.654782 5.843458 5.577072 4.827610 6.667255 5.015460 6.738920 4.068050 4.978581 5.578461 8.854457 6.316877 9.968244 6.158169 4.797610 6.789833 6.137952 2.667682 9.772920 1.089784 4.087975 8.545864 9.270134 7.115766 10.349723 10.813506 5.536563 7.171102 6.269553 4.543089 7.855705 6.831935 9.572681 9.052624 10.745738 1.790868 0.000000 4.494471 6.435107 4.051722 5.861233 2.475068 5.499522 2.027365 3.737844 4.308129 4.196923 3.692802 5.358354 4.865270 5.339235 4.375267 3.379597 4.412495 7.607925 6.164040 8.748772 4.639521 5.411949 6.918515 6.597200 3.232846 8.724484 1.085600 2.773516 7.466627 7.933595 6.752065 9.008440 9.632234 3.975370 5.584998 4.965054 5.485677 7.945954 7.443289 8.681031 7.990827 9.710384 1.791826 1.792873 0.000000 C15H18N4O7S 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 0 380.2480999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;2;3;4;5;6;7;8;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5092,.0217,-1.5418;-4.6234,-.1303,.0586;3.2414,1.2873,-1.4755;2.6296,-.8144,-2.7324;-.8719,2.4333,-.5973;.0124,-1.6359,-1.3662;1.9481,1.5875,1.1558;4.055,1.6848,1.9497;-2.9476,1.4411,-.1677;-1.3352,.128,-.8082;.8845,.4894,-1.3927;-2.4513,-.6996,-.6221;2.8974,-.9799,-.0993;-3.3743,.1333,-.2444;3.2065,-.3981,1.1415;-1.6261,1.4695,-.531;-.1211,-.4395,-1.2024;-5.0586,-1.5313,-.0355;2.9745,-2.3564,-.2941;-6.5036,-1.5862,.4094;-3.7488,2.597,.2244;3.6119,-1.236,2.1802;3.3525,-3.1763,.7665;3.6745,-2.6161,1.9987;3.1382,1.0671,1.4455;-6.7051,-1.1981,1.8751;1.7936,3.0187,1.357;.739,1.4402,-1.04;-4.4098,-2.1266,.6109;-4.9336,-1.8484,-1.0723;2.7517,-2.782,-1.2624;-7.1028,-.9458,-.2457;-6.841,-2.6143,.2417;-3.1028,3.4721,.1992;-4.5746,2.729,-.4738;-4.1334,2.4528,1.2334;3.8655,-.7968,3.1372;3.4053,-4.2477,.6184;3.979,-3.2499,2.8228;-6.1191,-1.8467,2.534;-6.3975,-.1653,2.0582;-7.7566,-1.2896,2.159;2.4929,3.5534,.7135;1.9721,3.2671,2.4029;.7674,3.2336,1.0755; 0.2957553 0.0991158 0.0927391 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= 1223 RedAO= T EigKep= 1.12D-06 NBF= 1223 NBsUse= 1221 1.00D-06 EigRej= 6.58D-07 NBFU= 1221 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= 1316 1316 1316 1316 1316 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1726.64890003240 -1726.78505512099 -0.136155088590 -1726.78156899923 0.003486121765 -1726.78780523291 -0.006236233684 -1726.78794350278 -0.000138269865 -1726.78795948487 -0.000015982095 -1726.78796187356 -0.000002388689 -1726.78796211336 -0.000000239800 -1726.78796214135 -0.000000027991 -1726.78796214308 -0.000000001732 -1726.78796214333 -0.000000000246 -1726.78796214297 0.000000000364 -1726.78796214 12 1.720393502671e+03 -9.727175926243e+03 3.442743274973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242850641 LenY= 4240931031 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. PT52506.100S 2022-06-10T06:35:29.000 -89.08389 -19.18991 -19.18730 -19.14924 -19.14874 -19.13397 -19.13288 -19.13156 -14.41937 -14.39391 -14.37985 -14.35398 -10.34946 -10.33685 -10.32652 -10.32057 -10.23727 -10.23003 -10.22508 -10.21883 -10.21151 -10.20483 -10.19992 -10.19679 -10.19499 -10.16810 -10.15270 -8.13861 -6.10283 -6.10074 -6.10033 -1.14544 -1.13808 -1.12667 -1.10647 -1.08419 -1.04460 -1.04002 -1.03434 -0.97176 -0.95086 -0.89476 -0.86174 -0.80080 -0.79781 -0.79057 -0.75918 -0.73746 -0.72248 -0.70431 -0.66919 -0.65101 -0.64048 -0.63740 -0.61544 -0.59307 -0.58899 -0.58498 -0.56885 -0.54604 -0.53814 -0.52938 -0.52088 -0.50889 -0.50413 -0.50148 -0.49406 -0.49033 -0.48508 -0.48203 -0.47626 -0.46903 -0.46826 -0.45715 -0.43808 -0.43308 -0.43233 -0.42800 -0.41585 -0.41346 -0.41019 -0.39871 -0.39539 -0.39076 -0.38454 -0.38155 -0.37159 -0.36851 -0.36236 -0.36022 -0.34882 -0.34724 -0.34634 -0.34358 -0.33934 -0.32874 -0.32322 -0.31859 -0.31360 -0.31189 -0.30551 -0.28820 -0.27984 -0.25333 -0.07422 -0.04622 -0.04066 -0.00257 0.00038 0.00700 0.01497 0.01966 0.02138 0.02361 0.02498 0.02844 0.03292 0.03393 0.03724 0.04085 0.04378 0.04534 0.04880 0.05019 0.05487 0.05583 0.05734 0.06412 0.06555 0.06866 0.07053 0.07251 0.07889 0.07999 0.08183 0.08362 0.08576 0.08937 0.09219 0.09484 0.09753 0.10131 0.10574 0.10769 0.11151 0.11427 0.12019 0.12118 0.12552 0.12690 0.12764 0.12956 0.13643 0.13905 0.13941 0.14342 0.14789 0.15032 0.15335 0.15489 0.15740 0.15844 0.16194 0.16647 0.16686 0.17030 0.17087 0.17365 0.18075 0.18318 0.18431 0.18684 0.18867 0.19238 0.19447 0.19708 0.19764 0.19957 0.20043 0.20541 0.20710 0.20904 0.21239 0.21446 0.21636 0.21911 0.22251 0.22609 0.22702 0.23014 0.23231 0.23377 0.23411 0.23919 0.24018 0.24184 0.24695 0.24871 0.24993 0.25482 0.25512 0.25939 0.26117 0.26324 0.26547 0.26765 0.27009 0.27198 0.27444 0.27628 0.28298 0.28402 0.28795 0.28930 0.29281 0.29377 0.29531 0.29953 0.30274 0.30461 0.30885 0.31016 0.31273 0.31847 0.31982 0.32085 0.32469 0.32486 0.33232 0.33236 0.33424 0.33709 0.33911 0.34078 0.34522 0.34713 0.35270 0.35563 0.35694 0.35828 0.36209 0.36461 0.37127 0.37209 0.37556 0.37745 0.37965 0.38361 0.38714 0.38883 0.39481 0.39713 0.39999 0.40412 0.40807 0.41206 0.41559 0.41659 0.42193 0.42388 0.42980 0.43381 0.43528 0.43951 0.44136 0.44359 0.44570 0.44768 0.45070 0.45399 0.45766 0.46080 0.46433 0.46950 0.47185 0.47486 0.47628 0.48106 0.48598 0.48953 0.49127 0.49668 0.50248 0.50777 0.51317 0.51941 0.52103 0.52260 0.52426 0.52586 0.52811 0.53740 0.53791 0.54129 0.54612 0.54722 0.55077 0.55551 0.56291 0.56868 0.57199 0.57557 0.57752 0.57910 0.58238 0.58623 0.58975 0.59128 0.59502 0.59666 0.59699 0.60530 0.61128 0.61607 0.61809 0.61942 0.62490 0.62633 0.63086 0.63141 0.63592 0.64003 0.64404 0.64984 0.65536 0.65971 0.66249 0.66459 0.66544 0.66952 0.67612 0.67834 0.67899 0.68587 0.68641 0.69216 0.69420 0.69807 0.70377 0.70504 0.70757 0.71055 0.71504 0.71687 0.72139 0.72526 0.73135 0.73315 0.73526 0.73826 0.74440 0.74758 0.75497 0.75670 0.75840 0.76557 0.77228 0.77510 0.77878 0.78668 0.78824 0.79228 0.79561 0.80193 0.80483 0.80751 0.81768 0.82004 0.82891 0.83072 0.83859 0.84171 0.84376 0.84513 0.85535 0.86054 0.86240 0.86448 0.87036 0.87220 0.88277 0.88459 0.89100 0.89574 0.89761 0.90163 0.90441 0.90996 0.91411 0.91753 0.92258 0.92276 0.93371 0.94016 0.94252 0.94433 0.95343 0.95525 0.96381 0.97042 0.97606 0.97899 0.98055 0.98353 0.98681 0.99236 0.99973 1.00294 1.00674 1.01111 1.01933 1.02224 1.02484 1.02973 1.03719 1.04191 1.04803 1.04959 1.05036 1.05526 1.06020 1.07028 1.07215 1.07484 1.07976 1.08153 1.08547 1.08988 1.09771 1.09818 1.10259 1.10425 1.11138 1.11311 1.11492 1.11803 1.11918 1.12263 1.12893 1.13492 1.13843 1.14160 1.14307 1.14464 1.15230 1.15387 1.15584 1.15795 1.16125 1.16597 1.16812 1.17092 1.17543 1.18062 1.18409 1.18591 1.18885 1.19413 1.19638 1.19980 1.20262 1.20981 1.21198 1.21673 1.22253 1.22683 1.22812 1.23004 1.23816 1.24041 1.24258 1.24829 1.25220 1.25554 1.25900 1.26238 1.26753 1.26874 1.27426 1.27565 1.27975 1.28164 1.28657 1.29330 1.29754 1.29973 1.30122 1.30302 1.31297 1.31962 1.32241 1.32717 1.32922 1.33439 1.33811 1.34313 1.35146 1.35257 1.35677 1.36550 1.37219 1.37695 1.38063 1.38362 1.38959 1.39213 1.39658 1.39844 1.40740 1.41301 1.41391 1.42130 1.42261 1.42524 1.42781 1.43884 1.44011 1.44760 1.45100 1.45941 1.46355 1.46844 1.47104 1.47897 1.48030 1.48517 1.49506 1.49662 1.50139 1.50197 1.51257 1.51641 1.51859 1.52194 1.53278 1.53392 1.54267 1.54922 1.55132 1.55916 1.56128 1.56565 1.57513 1.58228 1.58624 1.59123 1.60427 1.60628 1.61930 1.63204 1.64275 1.64918 1.65152 1.65684 1.66804 1.66950 1.67873 1.68204 1.68535 1.69397 1.69665 1.70761 1.71425 1.72324 1.73121 1.73779 1.75732 1.76284 1.76751 1.77432 1.78108 1.78672 1.79257 1.80314 1.81101 1.81623 1.82465 1.83425 1.83603 1.84532 1.85968 1.86771 1.87091 1.87284 1.87912 1.89878 1.90002 1.91182 1.91467 1.92076 1.93006 1.93756 1.94363 1.94845 1.95292 1.96378 1.97143 1.97404 1.98086 1.98766 1.99188 2.00330 2.00839 2.01723 2.02196 2.02838 2.03746 2.04178 2.05183 2.05787 2.06032 2.06608 2.07426 2.08283 2.08867 2.09414 2.09999 2.10681 2.11129 2.11397 2.12077 2.13573 2.14553 2.15443 2.17134 2.17765 2.18017 2.19601 2.20429 2.21073 2.21838 2.23331 2.23854 2.25011 2.25329 2.26006 2.26755 2.28186 2.28684 2.29388 2.30684 2.31157 2.32952 2.33290 2.33997 2.34745 2.36480 2.36821 2.38520 2.38871 2.40679 2.41579 2.42328 2.43580 2.44360 2.45290 2.46366 2.46493 2.48782 2.48986 2.49704 2.50230 2.50801 2.53743 2.53883 2.54971 2.56189 2.56987 2.57965 2.59356 2.60613 2.64506 2.64821 2.65599 2.67369 2.68242 2.68929 2.69833 2.72384 2.73240 2.74236 2.75185 2.76781 2.77154 2.78104 2.78594 2.78886 2.79255 2.79664 2.80875 2.81873 2.82790 2.83497 2.84014 2.84924 2.85970 2.86131 2.87003 2.88283 2.88677 2.89160 2.89838 2.90241 2.90442 2.90974 2.91639 2.92470 2.92717 2.93069 2.93382 2.93968 2.94368 2.94700 2.95405 2.96180 2.96544 2.97447 2.97876 2.98103 2.99002 2.99621 2.99999 3.00719 3.01243 3.01417 3.03030 3.04558 3.05289 3.06188 3.06544 3.07232 3.07893 3.09244 3.10265 3.11116 3.12327 3.12882 3.14093 3.14501 3.15865 3.16440 3.16910 3.18133 3.18679 3.19709 3.20545 3.21475 3.21990 3.22643 3.23034 3.23275 3.24456 3.24684 3.25636 3.26157 3.26654 3.27251 3.28109 3.29005 3.30204 3.30677 3.31471 3.31871 3.32926 3.33488 3.34393 3.34682 3.35819 3.36515 3.37175 3.38416 3.39022 3.39829 3.40082 3.40362 3.41930 3.42395 3.43149 3.43488 3.44433 3.45160 3.46688 3.47066 3.47616 3.47876 3.48580 3.49119 3.50556 3.51750 3.52046 3.53260 3.53546 3.55765 3.56290 3.57095 3.57368 3.58054 3.58906 3.59619 3.60176 3.60608 3.60808 3.61318 3.61429 3.61890 3.62697 3.63373 3.64348 3.65995 3.66237 3.66992 3.67312 3.67803 3.68558 3.69091 3.70216 3.70755 3.71020 3.71850 3.72342 3.73143 3.73791 3.73813 3.74668 3.76371 3.77300 3.77928 3.79160 3.79458 3.80155 3.80626 3.81750 3.82308 3.83570 3.84342 3.85451 3.86048 3.86382 3.87608 3.88836 3.89440 3.89985 3.90752 3.91278 3.92495 3.93100 3.93930 3.95109 3.97273 3.98641 3.99399 4.01656 4.02089 4.02805 4.03780 4.04755 4.05576 4.07597 4.08155 4.08750 4.10106 4.10553 4.13567 4.14547 4.16007 4.16286 4.17386 4.18113 4.19226 4.20161 4.21763 4.22374 4.23010 4.23205 4.24302 4.25147 4.25996 4.27330 4.27632 4.28594 4.28966 4.29707 4.30345 4.31015 4.31320 4.31883 4.32326 4.33260 4.34323 4.34527 4.35133 4.35344 4.35679 4.36657 4.38039 4.39123 4.40652 4.40793 4.41559 4.42104 4.42935 4.43513 4.44896 4.45328 4.45835 4.46467 4.47160 4.47723 4.48347 4.49668 4.49935 4.52208 4.53403 4.53851 4.54394 4.54638 4.56385 4.56788 4.58954 4.59365 4.59909 4.60633 4.62232 4.63985 4.64816 4.65461 4.66641 4.67818 4.68642 4.69014 4.69590 4.69975 4.72207 4.73378 4.74203 4.75154 4.76502 4.77831 4.78578 4.79388 4.79569 4.81828 4.84743 4.85564 4.86891 4.92173 4.95502 4.96165 4.96786 4.97611 4.98513 4.99960 5.01651 5.03493 5.03833 5.04596 5.04774 5.06333 5.06673 5.08386 5.09459 5.10116 5.11135 5.12285 5.12675 5.14292 5.15760 5.17375 5.17763 5.18391 5.19625 5.21872 5.23100 5.23789 5.25894 5.27487 5.28210 5.28342 5.29621 5.30765 5.31227 5.32636 5.35413 5.36384 5.37073 5.39136 5.39574 5.40216 5.40484 5.42347 5.45104 5.45588 5.48377 5.50638 5.52787 5.54814 5.54875 5.56711 5.57156 5.60059 5.60646 5.61363 5.62499 5.64350 5.64785 5.65376 5.67190 5.67486 5.68223 5.70589 5.70911 5.72268 5.73838 5.75238 5.75765 5.76786 5.77193 5.78555 5.80650 5.81620 5.82107 5.82766 5.85106 5.87113 5.89043 5.89341 5.90201 5.91156 5.94233 5.94902 5.97617 5.99044 6.02433 6.05193 6.05918 6.06208 6.12438 6.14541 6.19229 6.22165 6.26170 6.30690 6.33423 6.35008 6.36384 6.37354 6.38684 6.45888 6.51194 6.56489 6.59588 6.71189 6.72353 6.80650 6.85631 6.92542 6.96166 7.05490 7.05649 7.07980 7.11949 7.14048 7.16207 7.17116 7.17672 7.20805 7.23226 7.24268 7.25500 7.26929 7.27806 7.29675 7.30692 7.31344 7.31978 7.32836 7.34047 7.35561 7.35821 7.36675 7.38000 7.38078 7.39567 7.41005 7.42767 7.43943 7.44363 7.45795 7.46996 7.50462 7.51271 7.52686 7.56601 7.58147 7.61414 7.63185 7.66607 7.68331 7.68816 7.71515 7.80128 7.84995 7.85711 7.89118 7.90252 7.91520 7.93112 7.93278 7.94927 7.95230 7.97404 7.97765 8.00119 8.02446 8.04764 8.07617 8.09831 8.11963 8.15811 8.19169 8.19937 8.21479 8.23517 8.27384 8.30950 8.32646 8.34457 8.37858 8.40028 8.42070 8.42932 8.48226 8.58736 8.67453 9.18592 9.36768 10.15374 10.31955 10.46039 10.48987 10.50040 10.51689 10.58131 10.61412 10.65078 10.68138 10.74311 10.81710 10.90115 11.04140 11.11422 11.12580 11.33978 11.39192 11.53588 12.23742 14.34244 14.36907 14.38137 14.38477 14.39410 14.40785 14.41028 14.41889 14.43336 14.44441 14.45609 14.46423 14.47503 14.48922 14.49030 14.50325 14.51899 14.52017 14.53909 14.57316 14.65932 14.67432 14.67801 14.68463 14.75982 14.79383 14.85938 14.87980 14.93027 15.04022 15.07968 15.08597 15.09979 15.12640 15.21144 17.85630 17.97291 18.28867 23.98142 24.23029 24.31084 24.38732 24.40358 24.55440 24.92078 24.94821 25.09695 25.14426 25.20879 25.26001 25.34828 25.38531 25.77499 35.98883 36.09583 36.23087 36.28561 50.08538 50.18406 50.22851 50.30360 50.45836 50.47490 50.47959 190.20300 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 O O O O O O O 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 H H H H 1.119101 -0.562792 -0.618413 -0.594574 -0.834314 -0.831321 -0.463598 -0.821600 -0.815563 -0.691417 -0.584125 -0.776895 0.109544 1.282234 0.430186 1.186521 1.411510 0.109987 -0.156430 -0.230339 -0.158887 -0.436570 -0.175241 -0.307880 0.867742 -0.571640 -0.163158 0.348801 0.188961 0.171225 0.176207 0.160297 0.147597 0.185566 0.176138 0.178646 0.164131 0.166460 0.166979 0.165841 0.167075 0.152354 0.178346 0.173196 0.210113 -0.00000 -12.3869 -0.7924 7.6506 14.5806 -143.1078 -149.1968 -172.5974 -24.1629 11.5638 -8.9387 11.8595 5.7705 -17.6300 -24.1629 11.5638 -8.9387 -364.7255 -1.9774 46.4047 -11.9677 -106.6964 27.2720 -31.4933 1.0917 37.7603 -34.1794 -10956.8206 -2536.1189 -1895.8502 -156.4867 -12.7326 -182.3283 11.3249 164.8757 -59.3898 -2085.1933 -2318.8803 -761.2965 -168.4750 32.8920 -85.3000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ02 APULGAR 2022-06-10T00:00:00.000 0 Single Point propoxycarbazone_Na CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1726.7879621 RMSD=5.000e-09 Dipole=4.6393851,-1.4094387,-3.0653526 Quadrupole=11.6323283,3.9519041,-15.5842324,19.313407,2.2079817,0.0377532 PG=C01 [X(C15H18N4O7S1)] 0 -2.3124972721 0.5664236185 1.6307913596 0 4.680805239 -0.4625499728 -0.2382907485 0 -2.9854601437 1.8139812197 1.2662994858 0 -2.3928439458 0.0841430019 3.006327298 0 1.1100691409 2.4195351538 -0.0987330075 0 0.0838969853 -1.236135785 1.7760154473 0 -1.8588249087 1.3242411919 -1.412745465 0 -4.0071933598 1.3440059245 -2.0932858018 0 3.1018991647 1.2173968709 -0.3542284207 0 1.4745848578 0.226981648 0.6971142011 0 -0.6807675246 0.8723387295 1.277972289 0 2.5343772002 -0.6904942727 0.6816843818 0 -2.8446645514 -0.7535189504 0.5312144343 0 3.4690765014 -0.0482627884 0.0474870522 0 -3.2079254638 -0.5015948375 -0.8023139321 0 1.8107131516 1.425978239 0.0562713191 0 0.2637417631 -0.1366372176 1.2912986842 0 5.0531128702 -1.8139247405 0.2046386217 0 -2.974943971 -2.0217215761 1.0909775859 0 6.4605825567 -2.077513567 -0.2837226996 0 3.9297970564 2.1745167006 -1.0823638027 0 -3.7222433169 -1.5561991096 -1.5564025763 0 -3.4625432672 -3.0666167002 0.3095609465 0 -3.8391544607 -2.8322907584 -1.0091708729 0 -3.0895052671 0.8237155707 -1.4904790426 0 6.5817043176 -2.1042191035 -1.8082201711 0 -1.6492666961 2.6384489456 -1.9973328764 0 -0.513561682 1.6847210327 0.6765342104 0 4.3343164801 -2.5157856627 -0.2243696893 0 4.982913631 -1.8371581283 1.2934860629 0 -2.7083674876 -2.1897679393 2.1249710517 0 7.1326867428 -1.3267558682 0.1440768229 0 6.7584131209 -3.0442731038 0.1352667631 0 3.3300857577 3.0649917167 -1.2587656403 0 4.8061350325 2.4328016552 -0.4887859084 0 4.2383297101 1.7444059885 -2.034528568 0 -4.0179987142 -1.3700161901 -2.5814924544 0 -3.5569609041 -4.0551037453 0.7415501941 0 -4.2285160578 -3.6402532162 -1.6166005169 0 5.9221708165 -2.8646739134 -2.2381571713 0 6.3127684648 -1.1389042735 -2.2448876721 0 7.6061335244 -2.3350938612 -2.1114434412 0 -2.277058999 3.3680704967 -1.4851072845 0 -1.8853896832 2.6126700458 -3.0609162722 0 -0.5972626878 2.8534229791 -1.8373311308