Gaussian 16 GINC-FUENTE APULGAR Optimization rimsulfuron CONF12 water EM64L-G16RevC.01 31-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 112 112 734 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C14H17N5O7S2)] C1[X(C14H17N5O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 414.3090999999998 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1245,.4572,-1.5769;-.9261,-.8975,-.9751;-3.9356,-.8618,-2.1692;-5.4897,.8678,-1.2508;-.9742,-2.3319,-.7788;-1.1502,-.3368,-2.2879;.112,1.778,-.5738;3.7618,-3.1209,.8163;6.34,.5898,1.8846;-1.4914,-.2175,1.4498;.57,-.4375,-.4439;2.1314,1.1476,.2204;2.9212,-1.0153,.5293;4.2289,.8763,1.0563;-3.2279,.4901,-.0196;-3.421,1.7453,-2.5979;-2.0073,-.1194,.2471;-3.8852,1.0778,1.0553;-3.318,3.0689,-1.8688;-3.3222,1.0175,2.3158;-2.1304,.3341,2.4718;.8868,.8865,-.2907;3.1336,.2862,.6176;3.9195,-1.8112,.9;5.2124,.0697,1.4309;5.1232,-1.316,1.3694;2.5275,-3.6376,.3222;6.4619,2.0078,1.978;-4.1042,1.7994,-3.4492;-2.4562,1.4003,-2.955;-4.8327,1.5772,.9152;-4.2713,3.3928,-1.4555;-2.9943,3.8248,-2.5827;-2.5757,3.0357,-1.0724;-3.8107,1.4749,3.163;1.2374,-1.1382,-.089;-1.6719,.2258,3.4453;2.342,2.1318,.3225;5.9352,-1.9613,1.67;1.6931,-3.3778,.9742;2.6426,-4.7175,.316;2.3278,-3.3003,-.695;7.4543,2.1892,2.3811;5.7189,2.4326,2.6519;6.3794,2.4848,1.0023; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3359110/Gau-16737.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3359110/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization rimsulfuron CONF12 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 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 -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 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4582 1.4624 1.7973 1.7878 1.4486 1.445 1.6529 1.8079 1.2146 1.3218 1.4264 1.322 1.4263 1.3124 1.3255 1.37 1.0306 1.3706 1.3799 1.0116 1.3217 1.3295 1.3192 1.3261 1.3901 1.3903 1.5146 1.0929 1.0851 1.3819 1.0801 1.0884 1.089 1.0892 1.3827 1.0796 1.0815 1.3836 1.39 1.0798 1.0903 1.0861 1.0901 1.0863 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.7388 107.6877 111.6394 105.508 107.0019 106.5823 120.1482 105.1945 108.34 108.9284 110.7582 101.7871 118.9564 119.1133 119.078 120.9412 120.5025 117.9568 130.3868 114.3296 115.2834 116.7557 115.9557 126.6005 116.2146 116.8866 112.4229 103.567 107.9829 111.971 112.0746 108.3762 110.6272 125.7447 123.6236 119.611 120.6598 119.7288 112.5393 108.1361 111.8214 107.6243 109.1658 107.3282 118.4051 120.8606 120.7218 122.2888 116.6138 121.0973 122.3993 121.7616 115.834 118.6033 114.8008 126.596 119.0711 118.681 122.2478 119.3585 117.5272 123.1142 115.3205 122.3261 122.3531 111.6386 105.69 111.6934 108.7544 110.1223 108.7722 105.5693 111.7112 111.728 109.1773 109.1716 109.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 39 36.6557 -136.8393 163.2028 -10.2922 -83.2663 103.2387 -166.7956 72.1447 -42.645 63.0446 -58.0151 -172.8048 -49.4611 -170.5208 74.6895 -169.8551 1.0867 60.1051 -128.9531 -56.916 114.0258 70.5374 -108.7112 -155.7143 25.0371 -40.026 140.7254 0.4127 -179.4592 -63.6397 178.2799 60.1492 0.9193 -179.2129 179.3517 60.7978 -62.0922 178.0267 -2.7057 -0.3294 179.7557 -2.4023 176.7897 -173.5684 5.6236 178.9262 -0.2714 -0.9002 179.9022 -0.7214 179.3 179.1037 -0.8749 178.8731 -1.1512 -179.2627 0.6044 -179.3172 0.7063 -179.8475 0.2925 8.9851 -170.1703 -177.5582 3.2863 173.2659 -6.4895 -0.8813 179.3633 -54.7027 -173.4462 68.6002 61.4085 -57.335 -175.2886 -176.5559 64.7006 -53.2531 -1.8387 179.4344 177.919 -0.8079 2.563 -177.5258 -178.7082 1.203 -179.8813 -0.0794 0.2511 -179.947 179.4119 -0.3899 -0.7257 179.4725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 762 A 734 A 1172 762 3241.1657367188 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= 734 RedAO= T EigKep= 1.04D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.63D-07 NBFU= 733 Berny optimization. local minimum Step number 27 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00368 0.00526 0.00598 0.00980 0.01253 0.01322 0.01524 0.01625 0.01685 0.01721 0.02027 0.02046 0.02255 0.02262 0.02287 0.02326 0.02352 0.02455 0.02485 0.02550 0.02616 0.02652 0.02677 0.02726 0.02991 0.03561 0.03960 0.04576 0.04759 0.05268 0.05516 0.05985 0.06508 0.08231 0.08271 0.08959 0.10174 0.10190 0.10742 0.10785 0.10854 0.11603 0.12138 0.13060 0.14273 0.14571 0.15114 0.15873 0.15968 0.15993 0.15999 0.16000 0.16001 0.16002 0.16009 0.16031 0.16051 0.16056 0.16072 0.16097 0.18632 0.19043 0.21059 0.22001 0.22074 0.23177 0.23388 0.23680 0.23831 0.24222 0.24551 0.24984 0.25003 0.25035 0.25301 0.25415 0.25743 0.26522 0.26567 0.27559 0.27797 0.30838 0.31640 0.32698 0.34475 0.34771 0.34799 0.34867 0.34896 0.34937 0.34990 0.35129 0.35248 0.35321 0.35711 0.35823 0.36006 0.36037 0.36098 0.37819 0.40870 0.41613 0.42545 0.43585 0.44829 0.45643 0.45711 0.47024 0.47270 0.48113 0.49008 0.50005 0.52073 0.56263 0.57744 0.58843 0.59610 0.60676 0.61503 0.62067 0.62717 0.77123 0.86320 0.91571 0.95096 0.96943 0.99616 1.02750 -2.34819164e-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 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 2.78753 2.79344 3.45545 3.42316 2.76503 2.75338 3.17341 3.48831 2.31447 2.53058 2.73895 2.53391 2.73403 2.49480 2.52708 2.62723 1.95839 2.60268 2.63810 1.91593 2.51371 2.53101 2.51432 2.52905 2.64173 2.63792 2.87515 2.06627 2.05483 2.62335 2.04424 2.06153 2.06396 2.06296 2.62456 2.04466 2.04723 2.62333 2.63430 2.04033 2.06102 2.05528 2.06104 2.05580 2.06088 2.06074 2.04374 1.89420 1.93805 1.84565 1.88633 1.84361 2.08437 1.82740 1.88939 1.90173 1.94658 1.78774 2.06490 2.07577 2.07581 2.10011 2.02199 2.00445 2.27975 1.98463 2.01265 2.03303 2.01278 2.22201 2.02006 2.04078 1.96088 1.79347 1.84306 1.97005 1.97343 1.91056 1.90705 2.21725 2.15874 2.08846 2.09032 2.10438 1.95103 1.88175 1.94666 1.89055 1.90786 1.88378 2.06904 2.10861 2.10553 2.13297 2.03176 2.11844 2.14551 2.11796 2.01958 2.06247 2.00391 2.21676 2.07836 2.07067 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0.00000 -0.00001 -0.00008 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00006 0.00006 0.00006 0.00009 0.00009 0.00009 0.00006 0.00007 0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 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0.00001 0.00001 -0.00003 0.00000 -0.00012 -0.00007 -0.00007 -0.00001 0.00006 0.00005 0.00001 0.00000 0.00005 0.00006 0.00005 0.00009 0.00010 0.00009 0.00005 0.00005 0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 2.78754 2.79345 3.45547 3.42311 2.76504 2.75339 3.17341 3.48830 2.31446 2.53058 2.73892 2.53391 2.73401 2.49481 2.52708 2.62725 1.95840 2.60268 2.63810 1.91593 2.51371 2.53100 2.51432 2.52905 2.64173 2.63792 2.87516 2.06627 2.05484 2.62335 2.04424 2.06153 2.06396 2.06296 2.62456 2.04466 2.04723 2.62333 2.63430 2.04033 2.06102 2.05528 2.06105 2.05580 2.06088 2.06074 2.04373 1.89422 1.93805 1.84566 1.88635 1.84358 2.08437 1.82740 1.88937 1.90173 1.94658 1.78776 2.06490 2.07578 2.07580 2.10011 2.02198 2.00444 2.27975 1.98464 2.01265 2.03303 2.01278 2.22201 2.02005 2.04078 1.96089 1.79350 1.84307 1.97004 1.97342 1.91054 1.90706 2.21724 2.15875 2.08845 2.09032 2.10439 1.95103 1.88174 1.94666 1.89055 1.90786 1.88379 2.06904 2.10861 2.10553 2.13298 2.03176 2.11844 2.14550 2.11798 2.01957 2.06246 2.00391 2.21677 2.07835 2.07067 2.13416 2.08625 2.04415 2.15279 2.01683 2.13397 2.13239 1.92864 1.82999 1.92927 1.92434 1.92632 1.92330 1.82903 1.93041 1.93071 1.92390 1.92389 1.92403 0.75953 -2.35316 2.96593 -0.14676 -1.31993 1.85057 -3.02959 1.13119 -0.87084 0.98962 -1.13279 -3.13481 -0.97942 -3.10183 1.17933 -2.89861 -0.35873 1.13581 -2.60750 -0.92780 1.61208 1.18366 -1.94005 -2.77241 0.38707 -0.74083 2.41865 -0.01338 3.12723 -1.05956 -3.13280 1.07805 0.00525 -3.13436 -3.14023 1.06989 -1.06702 3.13445 -0.02430 -0.00475 3.14157 -0.34890 2.81010 -2.89445 0.26454 2.95214 -0.20656 -0.06301 3.06148 0.05200 -3.08016 3.06551 -0.06665 -3.12375 0.00712 3.13399 -0.00657 3.12811 -0.00307 -3.14112 -0.00163 0.04571 -3.07559 -3.12508 0.03681 3.09518 -0.03914 -0.02063 3.12823 -1.02759 -3.10362 1.11437 0.99066 -1.08537 3.13262 -3.11180 1.09536 -0.96984 -0.00530 3.13971 3.12897 -0.00921 0.01915 -3.12740 -3.12585 0.01078 -3.13804 0.00208 0.00253 -3.14053 3.14133 0.00120 0.00180 -3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000704 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.420058e-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 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4751 1.4782 1.8285 1.8115 1.4632 1.457 1.6793 1.8459 1.2248 1.3391 1.4494 1.3409 1.4468 1.3202 1.3373 1.3903 1.0363 1.3773 1.396 1.0139 1.3302 1.3394 1.3305 1.3383 1.3979 1.3959 1.5215 1.0934 1.0874 1.3882 1.0818 1.0909 1.0922 1.0917 1.3889 1.082 1.0833 1.3882 1.394 1.0797 1.0906 1.0876 1.0907 1.0879 1.0906 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.0976 108.5299 111.0422 105.7482 108.0789 105.631 119.4256 104.7021 108.2539 108.9611 111.5311 102.4299 118.3101 118.9328 118.9351 120.3276 115.8514 114.8463 130.6203 113.711 115.3165 116.4841 115.3236 127.3118 115.7408 116.9281 112.3502 102.7584 105.5998 112.8757 113.0694 109.4672 109.266 127.0389 123.6869 119.6598 119.7666 120.5723 111.7858 107.8161 111.5355 108.3206 109.3125 107.9326 118.5474 120.8145 120.6378 122.2104 116.4113 121.3777 122.9285 121.3503 115.7135 118.1709 114.8154 127.0112 119.0811 118.6404 122.2785 119.5333 117.1209 123.3457 115.5557 122.2672 122.1771 110.5024 104.8502 110.5387 110.2568 110.3705 110.1978 104.7953 110.6039 110.6211 110.2318 110.2313 110.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 43.5149 -134.8262 169.9326 -8.4086 -75.6293 106.0296 -173.5782 64.8177 -49.8902 56.7056 -64.8985 -179.6064 -56.1124 -177.7164 67.5757 -166.0853 -20.5592 65.07 -149.4039 -53.1659 92.3602 67.8132 -111.1648 -158.8519 22.1701 -42.4512 138.5707 -0.7672 179.1768 -60.709 -179.4965 61.7674 0.3015 -179.5833 -179.9223 61.2997 -61.1361 179.5884 -1.392 -0.2733 179.9981 -19.9865 161.0084 -165.8376 15.1574 169.1438 -11.8341 -3.6114 175.4107 2.9818 -176.478 175.6434 -3.8165 -178.977 0.4091 179.5651 -0.3768 179.2268 -0.1769 -179.9708 -0.0935 2.6261 -176.2145 -179.0499 2.1095 177.3376 -2.2455 -1.1826 179.2343 -58.8797 -177.8274 63.8457 56.7551 -62.1926 179.4805 -178.2955 62.7568 -55.5701 -0.3039 179.8922 179.2758 -0.5281 1.0984 -179.1863 -179.0973 0.618 -179.7978 0.1183 0.1443 -179.9395 179.9836 0.0674 0.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0569846294 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1245,.4572,-1.5769;-.9261,-.8975,-.9751;-3.9356,-.8618,-2.1692;-5.4897,.8678,-1.2508;-.9742,-2.3319,-.7788;-1.1501,-.3368,-2.2879;.112,1.778,-.5738;3.7618,-3.1209,.8163;6.34,.5898,1.8846;-1.4914,-.2175,1.4498;.57,-.4375,-.4439;2.1314,1.1476,.2204;2.9212,-1.0153,.5293;4.2288,.8763,1.0563;-3.2279,.4901,-.0196;-3.421,1.7453,-2.5979;-2.0073,-.1194,.2471;-3.8852,1.0779,1.0553;-3.318,3.0689,-1.8688;-3.3222,1.0176,2.3158;-2.1304,.3341,2.4718;.8868,.8865,-.2907;3.1336,.2862,.6176;3.9195,-1.8112,.9;5.2124,.0697,1.4309;5.1232,-1.316,1.3694;2.5275,-3.6376,.3222;6.4619,2.0078,1.978;-4.1042,1.7994,-3.4492;-2.4562,1.4003,-2.955;-4.8327,1.5772,.9152;-4.2713,3.3928,-1.4555;-2.9943,3.8248,-2.5827;-2.5757,3.0357,-1.0724;-3.8107,1.4749,3.163;1.2374,-1.1382,-.089;-1.6719,.2258,3.4453;2.342,2.1318,.3225;5.9352,-1.9613,1.67;1.6931,-3.3778,.9742;2.6426,-4.7175,.316;2.3278,-3.3003,-.695;7.4543,2.1892,2.381;5.7189,2.4326,2.6519;6.3794,2.4848,1.0023; 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4.048333 4.888149 5.577878 6.537417 2.726872 5.418402 2.273831 2.374708 5.265981 1.382659 0.000000 5.191474 2.633939 5.462632 6.448407 3.749692 3.103944 1.214632 5.054721 5.878520 3.147022 1.369979 1.370593 2.903087 3.603298 4.142593 4.961655 3.110769 4.961885 4.993368 4.952383 4.127939 0.000000 7.584518 4.518734 7.684867 8.842566 5.067462 5.213488 3.574252 3.470228 3.460952 4.726229 2.867463 1.379891 1.321711 1.319170 6.396577 7.445226 5.170218 7.076912 7.453124 6.715365 5.581270 2.496698 0.000000 8.717058 5.275490 8.486678 10.016844 5.199846 6.167503 5.436228 1.321756 3.548670 5.667526 3.861620 3.523346 1.329543 2.709824 7.564869 8.875115 6.198093 8.323797 9.157733 7.902473 6.608715 4.230024 2.257611 0.000000 9.817078 6.663762 9.874923 11.061852 6.994687 7.380860 5.740390 3.558374 1.321995 6.710022 5.032277 3.481342 2.690748 1.326053 8.574353 9.673438 7.318621 9.161070 9.625595 8.632554 7.420970 4.726757 2.242738 2.343389 0.000000 9.866343 6.501198 9.735962 11.147585 6.544120 7.327304 6.201759 2.327409 2.319103 6.705713 4.979046 4.042328 2.375963 2.388383 8.656324 9.905286 7.316835 9.326393 10.048275 8.812827 7.520200 5.055120 2.662879 1.383615 1.389982 0.000000 8.038824 4.595446 7.462093 9.329960 3.895997 5.588628 5.997229 1.426432 5.903179 5.396312 3.828704 4.802673 2.659778 4.879479 7.090737 8.537376 5.740013 7.993476 9.162267 7.737127 6.487762 4.851308 3.981363 2.367984 4.709845 3.636513 0.000000 11.274459 8.470200 11.556010 12.432474 9.040462 9.035414 6.847375 5.911336 1.426300 8.275640 6.823438 4.752075 4.875968 2.667671 10.009296 10.894062 8.902205 10.429760 10.562744 9.839866 8.767730 6.122610 3.986510 4.712868 2.369978 3.634641 7.077618 0.000000 2.303772 4.847182 2.957870 2.760502 5.830636 3.826059 5.103397 10.211669 11.789566 5.907181 5.990397 7.264601 8.550274 9.517969 3.774207 1.092891 4.662756 4.567133 2.174184 5.870101 6.411048 5.976623 8.438891 9.814943 10.658690 10.866020 9.368259 11.880307 0.000000 2.360394 3.397196 2.814743 3.519910 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6.203195 5.380500 7.766249 9.575755 9.877260 10.389466 9.727068 10.654659 2.466739 2.511269 4.546078 1.757319 0.000000 3.049858 4.266273 4.271118 3.636343 5.609177 3.857908 3.008997 9.035209 9.706496 4.256818 4.728037 5.233905 7.013705 7.449606 2.830909 2.169538 3.466829 3.174127 1.089213 4.013753 4.478692 4.149605 6.558388 8.340976 8.701689 9.174628 8.515920 9.593791 3.084440 2.496623 3.342420 1.774636 1.754666 0.000000 4.858068 5.574385 5.823018 4.761245 6.170516 6.330331 5.426150 9.163545 10.269086 3.343403 5.988147 6.638925 7.645641 8.332536 3.382082 5.780412 3.781097 2.146123 5.301231 1.079633 2.145360 5.860086 7.491070 8.699249 9.294734 9.530036 8.624398 10.354475 6.626677 6.266607 2.471371 5.022065 6.261173 4.679788 0.000000 5.788706 2.350283 5.582407 7.115336 2.606214 3.343324 3.163218 3.335133 5.737333 3.265274 1.030649 2.473825 1.797874 3.783979 4.753403 6.025768 3.417479 5.697509 6.451280 5.587479 4.479676 2.064693 2.474614 2.936808 4.423780 4.154254 2.842627 6.439344 6.960872 5.319837 6.725143 7.262442 6.982626 5.738341 6.548829 0.000000 5.593894 4.621545 6.150572 6.086198 4.987170 5.784338 4.663166 6.901925 8.170578 2.052135 4.537856 5.071031 5.580313 6.399179 3.807446 6.472177 3.234287 3.367113 6.247666 2.150859 1.081538 4.576147 5.576109 6.472446 7.174702 7.270516 6.504946 8.455023 7.478457 6.554309 4.268328 6.387889 7.144179 5.396564 2.492895 4.776597 0.000000 6.944580 4.641202 7.387672 8.087572 5.668804 5.010295 2.429315 5.463541 4.560879 4.635193 3.213797 1.011619 3.206625 2.382194 5.816864 6.472292 4.897991 6.358180 6.141335 6.107200 5.277686 2.011057 2.029744 4.285988 3.704077 4.551774 5.772398 4.441830 7.475961 5.856629 7.220472 6.963307 6.307339 5.191047 6.808553 3.475934 5.431088 0.000000 10.843815 7.430007 10.647988 12.126958 7.339889 8.276807 7.275096 2.607128 2.591916 7.631763 5.964471 5.122014 3.358632 3.367530 9.634603 10.931236 8.276519 10.298306 11.110696 9.746248 8.424113 6.118859 3.742680 2.162929 2.168979 1.079822 4.029791 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2.345723 2.333556 5.987179 5.026735 4.069663 2.388896 2.405281 8.203327 9.731124 6.884632 8.634362 9.777687 7.891741 6.551402 5.087354 2.673965 1.388205 1.394011 0.000000 7.905406 4.519835 7.561399 9.122838 3.741171 5.752514 6.025700 1.449387 5.953628 4.696210 3.861738 4.832158 2.679603 4.923118 6.670413 8.445508 5.305407 7.382415 9.007170 6.933446 5.624162 4.878576 4.009706 2.394765 4.746657 3.669846 0.000000 11.105013 8.512649 11.623424 12.125572 9.041516 9.297404 6.908965 5.966229 1.446785 7.821198 6.905643 4.814325 4.927474 2.702439 9.698106 10.697148 8.637233 9.919410 10.273769 9.165798 8.097312 6.190285 4.032387 4.755211 2.401714 3.667056 7.146585 0.000000 2.313393 4.787896 2.907391 2.854637 5.879578 3.748228 4.808592 10.138486 11.627627 5.866675 5.840222 7.035630 8.403629 9.321380 3.804086 1.093424 4.621645 4.650002 2.191762 5.929904 6.416202 5.745382 8.253747 9.694506 10.487270 10.726633 9.305522 11.698488 0.000000 2.350135 3.269526 2.840736 3.547101 4.537706 2.233088 3.147802 8.478275 9.929449 4.606305 4.114855 5.324714 6.679495 7.618391 3.087522 1.087371 3.410502 4.212011 2.189466 5.257449 5.387146 4.011261 6.525469 7.983450 8.770618 9.003310 7.722710 10.053964 1.780571 0.000000 2.817968 5.050711 4.016963 2.357068 5.814194 5.330409 5.357721 9.129392 10.626303 3.848320 5.989738 6.853601 7.731694 8.638439 2.149004 3.866316 3.370539 1.081765 3.630741 2.150580 3.376308 5.900628 7.700787 8.769856 9.567989 9.688614 8.446065 10.824193 4.556298 4.530719 0.000000 2.986286 5.602667 4.354583 2.810646 6.844668 5.082721 4.755609 10.402426 11.182853 5.562306 6.325573 6.871993 8.506227 8.981772 3.596808 2.176455 4.662062 3.692315 1.090913 4.802129 5.616362 5.825714 8.119695 9.776659 10.185394 10.615174 9.802205 11.071723 2.539917 3.096261 3.321119 0.000000 3.720770 5.362479 4.830250 4.133948 6.753472 4.611187 3.895618 10.042945 10.490169 5.820039 5.774913 6.089032 7.975503 8.249183 4.258637 2.127114 4.907653 4.729683 1.092201 5.691255 6.157165 5.091311 7.443939 9.299655 9.528745 10.072971 9.539192 10.283798 2.514022 2.517122 4.694319 1.769760 0.000000 3.025839 4.381951 4.316900 3.525549 5.739512 4.094992 3.066153 8.798412 9.408071 4.227720 4.781792 5.108292 6.812774 7.201657 2.847198 2.173933 3.479573 3.147032 1.091672 3.965419 4.424266 4.127271 6.358330 8.088355 8.411075 8.875152 8.321025 9.319301 3.098636 2.529353 3.310056 1.780326 1.766035 0.000000 4.892326 5.625470 5.883089 4.798915 6.192103 6.429592 5.724281 8.138507 9.298665 3.360352 6.069635 6.433718 6.966359 7.659624 3.394601 5.817220 3.797856 2.153300 5.383378 1.081985 2.152027 5.906997 6.937393 7.756862 8.376800 8.472214 7.732580 9.551249 6.711862 6.186197 2.492705 5.284215 6.322159 4.622176 0.000000 5.767386 2.326310 5.718663 7.081929 2.581421 3.430012 3.165981 3.376612 5.772358 3.009077 1.036337 2.458411 1.802080 3.795029 4.625443 5.902448 3.263618 5.518725 6.341835 5.354452 4.212440 2.053687 2.472611 2.958802 4.439508 4.174304 2.876890 6.485236 6.817383 5.119191 6.555988 7.231757 6.760551 5.663702 6.304306 0.000000 5.650669 4.646961 6.280916 6.164373 4.970832 5.851007 4.947242 5.725240 7.131022 2.061738 4.599374 4.827962 4.767868 5.644522 3.825175 6.442499 3.249563 3.382788 6.257008 2.160880 1.083346 4.609924 4.926566 5.373379 6.153611 6.077058 5.488446 7.622853 7.473799 6.383802 4.293470 6.576300 7.068587 5.324126 2.504349 4.477572 0.000000 6.838322 4.662101 7.421994 7.931749 5.680617 5.130012 2.425840 5.505210 4.619614 4.513849 3.232979 1.013865 3.224560 2.406689 5.720514 6.228032 4.819419 6.225582 5.900302 5.960043 5.125038 2.011929 2.046283 4.313224 3.738882 4.582663 5.803714 4.510015 7.203211 5.567459 7.080318 6.803196 5.912578 5.039663 6.651235 3.461684 5.256438 0.000000 10.621078 7.391453 10.706084 11.761883 7.239270 8.523539 7.302905 2.619643 2.595364 6.852243 6.012091 5.149257 3.371218 3.382825 9.128864 10.758231 7.801823 9.520268 10.824447 8.711860 7.353789 6.150859 3.753645 2.166384 2.170728 1.079695 4.063721 4.039423 11.751890 10.034187 10.578280 11.645751 11.140904 9.915016 9.240338 5.106452 6.789787 5.641749 0.000000 7.089702 3.918039 6.831727 8.233152 3.176515 5.277733 5.540533 2.097032 6.181149 3.721467 3.458572 4.572674 2.670704 4.938960 5.754475 7.755175 4.418042 6.381916 8.273312 5.893583 4.595598 4.471993 3.923468 2.708954 4.933841 4.011549 1.090644 7.281832 8.647311 7.128904 7.442500 9.001755 8.887690 7.563602 6.680658 2.543648 4.478923 5.540142 4.524526 0.000000 8.591085 5.310811 8.126766 9.770646 4.312130 6.524814 7.059833 2.022779 6.699440 5.486353 4.852880 5.919568 3.738167 5.903038 7.400736 9.262888 6.083425 8.088370 9.901860 7.627391 6.346233 5.934902 5.064749 3.249398 5.579197 4.368286 1.087608 7.974097 10.082134 8.563513 9.131056 10.663252 10.476544 9.247643 8.389281 3.907000 6.169087 6.888704 4.532066 1.787116 0.000000 7.629398 4.087915 7.195950 8.942118 3.348352 5.143409 5.637213 2.097490 6.199415 4.853153 3.399043 4.589906 2.674915 4.955228 6.583131 8.022126 5.219747 7.467447 8.680381 7.200956 5.953826 4.511008 3.935768 2.716698 4.950190 4.024837 1.090657 7.303602 8.823017 7.208859 8.514761 9.542108 9.135215 8.077134 8.091452 2.511815 5.988416 5.581732 4.537663 1.790854 1.786485 0.000000 12.172811 9.577758 12.698715 13.172496 10.063360 10.379017 7.990081 6.696886 2.020033 8.825509 7.971556 5.901725 5.897547 3.759025 10.740825 11.770684 9.683455 10.914742 11.314738 10.107465 9.042551 7.277537 5.082814 5.572965 3.253410 4.352610 7.962899 1.087884 12.773078 11.136501 11.810139 12.093443 11.311417 10.352084 10.434859 7.514104 8.501390 5.584495 4.489816 8.147518 8.719397 8.169035 0.000000 10.599401 8.274534 11.231960 11.528278 8.898731 9.073305 6.519551 6.212589 2.095951 7.335046 6.743499 4.571272 4.967041 2.702906 9.149591 10.208185 8.182436 9.249925 9.669782 8.453275 7.469655 5.911213 3.965691 4.963527 2.723120 4.023793 7.299391 1.090568 11.231017 9.653662 10.109210 10.402219 9.707077 8.678928 8.761612 6.402845 6.976484 4.157414 4.514288 7.271121 8.173405 7.510501 1.787008 0.000000 10.968376 8.358822 11.461447 12.045096 8.968752 8.997257 6.590415 6.218120 2.096108 7.968693 6.711416 4.571071 4.964826 2.696848 9.691850 10.408800 8.642017 10.027909 10.012061 9.408892 8.372005 5.931186 3.961431 4.965854 2.722246 4.027337 7.308177 1.090497 11.364138 9.709393 10.920583 10.865334 9.923388 9.120250 9.875895 6.390360 8.026757 4.185800 4.521089 7.496196 8.185037 7.302325 1.786944 1.789234 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.456,-.0327,-.0821;1.1472,1.2212,-.8408;4.5438,1.3276,-.6458;5.5831,-.4867,.7598;.8957,2.629,-.5316;2.0016,.8778,-1.9699;.3738,-1.5987,-1.3315;-3.9409,2.6332,.4746;-6.2801,-1.4128,.2954;.6922,.3343,1.5602;-.3766,.5605,-1.089;-1.8339,-1.267,-.9215;-2.8757,.7124,-.2372;-4.0514,-1.3564,-.3274;2.9723,-.126,.9825;4.1984,-1.2623,-1.3872;1.6982,.3788,.7065;3.1525,-.7448,2.2208;3.9477,-2.6551,-.8285;2.094,-.8105,3.1164;.8786,-.2468,2.7501;-.547,-.8189,-1.1214;-2.9722,-.5925,-.4763;-3.9822,1.3214,.2087;-5.1445,-.7232,.1145;-5.1749,.6395,.4071;-2.6871,3.3345,.2822;-6.2901,-2.8316,.0124;5.1233,-1.1968,-1.9666;3.37,-.8868,-1.9832;4.1168,-1.1627,2.477;4.7781,-2.9988,-.2103;3.842,-3.3397,-1.6729;3.0246,-2.6934,-.247;2.2124,-1.2872,4.0805;-1.1698,1.0877,-.6803;.0262,-.2605,3.4186;-1.9368,-2.2704,-1.0241;-6.067,1.1307,.7656;-1.9124,2.9154,.9254;-2.8967,4.3632,.5662;-2.3791,3.2877,-.763;-7.3062,-3.1516,.2326;-5.5819,-3.356,.6548;-6.0557,-3.0156,-1.0366; 0.3274953 0.0847023 0.0798723 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= 736 736 736 736 736 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= 734 RedAO= T EigKep= 1.20D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.11D-07 NBFU= 733 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= 740 736 740 740 740 MxSgAt= 45 MxSgA2= 45. 1 -3.34338326e+00 -3.66367959e+00 1.96380533e+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 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005748581 0.007963545 -0.000135623 0.001578814 0.003985448 0.004430923 0.000045115 -0.016558142 -0.008569765 -0.016849959 0.003643359 0.002901464 0.000481589 -0.018072480 0.000222699 -0.002101994 0.004754235 -0.014835805 -0.010692505 0.016382767 -0.004297074 0.006300805 -0.012040806 0.002392658 0.013083014 -0.002129486 0.005188683 0.009024493 -0.004712665 0.001655817 0.004753039 -0.003907640 -0.002468146 -0.001999877 0.006439231 -0.000536640 -0.008741202 -0.003825455 -0.003378114 0.001467618 0.012768831 0.000565819 -0.001236735 -0.000782600 0.003515955 0.003066367 0.004475769 -0.007707925 -0.003796974 0.001524602 -0.001390095 -0.003767752 0.004558827 0.001230857 0.001066705 0.004784534 0.001916701 -0.002491271 0.001724303 0.003295982 -0.000308372 0.001487433 0.008761366 0.007342070 -0.006439247 0.003160681 0.000143870 -0.001416588 0.000054222 0.005281494 0.005886225 0.002190787 -0.003997124 -0.008452048 -0.001766898 0.003895310 -0.002580353 0.001619572 -0.010543812 -0.007008259 -0.004383930 0.003287317 0.011993682 0.001576288 -0.001616328 -0.001107090 0.000374363 0.001231252 -0.002630049 0.001353155 -0.000995619 -0.000191308 -0.001686027 -0.002107552 -0.000197026 0.000750620 0.000652771 0.001151418 -0.001964475 0.000836140 -0.000941236 0.001526704 -0.000700964 0.000738390 0.001313377 0.000970090 -0.002736922 0.001294678 0.000758841 -0.000151049 0.001384476 -0.000427228 0.001835135 -0.000191312 -0.000043185 0.000084028 0.000039331 -0.000006168 0.002267415 0.000874861 0.001623405 -0.001646810 0.000613584 0.000536079 0.002062583 -0.000460569 0.001702359 -0.000947876 0.000636800 -0.001795002 -0.001081425 0.000950809 -0.000657514 -0.000955199 -0.002020833 0.018072480 0.005174513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2140.85263229663 -2140.85263348803 -0.000001191394 -2140.85263340270 0.000000085328 -2140.85263352750 -0.000000124803 -2140.85263352786 -0.000000000360 -2140.85263352789 -0.000000000028 -2140.85263352814 -0.000000000251 -2140.85263352800 0.000000000140 -2140.85263352823 -0.000000000227 -2140.85263353 9 2.134575845638e+03 -1.151165173911e+04 3.998351419773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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) PT154968.900S Fri Apr 1 11:04:40 2022 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.618626 0.616448 -0.221950 -0.266138 -0.177474 -0.227618 -0.339556 -0.238483 -0.215882 0.187593 -0.594985 -0.431160 -0.285654 -0.222895 -0.340790 -0.607492 -0.631310 0.315554 -0.523241 -0.418339 -0.001754 0.290488 -0.046988 0.551491 0.451294 -0.670406 -0.259733 -0.260282 0.276386 0.293259 0.212824 0.185056 0.190320 0.182872 0.194024 0.529069 0.191929 0.415107 0.174735 0.188764 0.185206 0.187209 0.185435 0.179108 0.179332 -0.00000 -89.10406 -89.07116 -19.17872 -19.17678 -19.15332 -19.15257 -19.13852 -19.13793 -19.12820 -14.37853 -14.37634 -14.35722 -14.33345 -14.32806 -10.34726 -10.31176 -10.29686 -10.29489 -10.28507 -10.25286 -10.24137 -10.22614 -10.22034 -10.21925 -10.21532 -10.21027 -10.18428 -10.17259 -8.16530 -8.13577 -6.12832 -6.12759 -6.12621 -6.09855 -6.09784 -6.09609 -1.16017 -1.13012 -1.10356 -1.09693 -1.09443 -1.04749 -1.02695 -1.02508 -0.99844 -0.96328 -0.93839 -0.90935 -0.85520 -0.82348 -0.81007 -0.80634 -0.74735 -0.73728 -0.71295 -0.70443 -0.69592 -0.67386 -0.66781 -0.64211 -0.62677 -0.61227 -0.58984 -0.58499 -0.57094 -0.55368 -0.53917 -0.52982 -0.52593 -0.51952 -0.50995 -0.50495 -0.50233 -0.50156 -0.49234 -0.48367 -0.48291 -0.47894 -0.47803 -0.47042 -0.46157 -0.44572 -0.44166 -0.44033 -0.43250 -0.42823 -0.42222 -0.41727 -0.39270 -0.39089 -0.38148 -0.37739 -0.37549 -0.36971 -0.36697 -0.36669 -0.36431 -0.35568 -0.35088 -0.34528 -0.34315 -0.33331 -0.32948 -0.32388 -0.31940 -0.31341 -0.30830 -0.30413 -0.30039 -0.29629 -0.29331 -0.25073 -0.08239 -0.07203 -0.04787 -0.02795 -0.00800 0.00023 0.00689 0.01295 0.01691 0.02104 0.02214 0.02376 0.03205 0.03268 0.03505 0.03894 0.04254 0.04364 0.04663 0.04678 0.05340 0.05425 0.05565 0.06000 0.06248 0.06337 0.06709 0.06819 0.06895 0.07452 0.07678 0.08039 0.08108 0.08195 0.08807 0.09173 0.09344 0.09883 0.10099 0.10277 0.10876 0.11115 0.11418 0.11803 0.11998 0.12155 0.12378 0.12729 0.13055 0.13184 0.13836 0.14139 0.14348 0.14408 0.14625 0.14815 0.15281 0.15628 0.15772 0.15944 0.16114 0.16452 0.16629 0.16865 0.17080 0.17469 0.17837 0.18007 0.18324 0.18694 0.18851 0.19328 0.19631 0.19980 0.20139 0.20281 0.20634 0.20966 0.21087 0.21268 0.21653 0.22049 0.22596 0.22692 0.22913 0.23131 0.23207 0.23628 0.23644 0.23985 0.24410 0.24575 0.24714 0.24869 0.25238 0.25455 0.25795 0.26126 0.26308 0.26888 0.26957 0.27036 0.27380 0.27444 0.27735 0.28008 0.28277 0.28919 0.29008 0.29221 0.29565 0.29771 0.30076 0.30181 0.30567 0.30628 0.30886 0.31045 0.31396 0.31601 0.32025 0.32189 0.32458 0.32890 0.33089 0.33679 0.33850 0.34110 0.34554 0.34675 0.34958 0.35139 0.35334 0.35775 0.36037 0.36586 0.36696 0.37243 0.37769 0.37798 0.37807 0.38486 0.38896 0.39331 0.39402 0.40251 0.40388 0.40876 0.41684 0.42071 0.42304 0.43009 0.43579 0.43888 0.44387 0.44539 0.44834 0.45192 0.45780 0.46153 0.46679 0.47076 0.47574 0.48011 0.49014 0.49227 0.50116 0.50732 0.51101 0.51779 0.52207 0.52457 0.53671 0.54138 0.55102 0.55576 0.56464 0.56752 0.57028 0.57239 0.57639 0.58850 0.59015 0.59507 0.60078 0.60407 0.60743 0.62325 0.63000 0.63327 0.63607 0.64493 0.65191 0.65613 0.66060 0.66389 0.66569 0.67048 0.67390 0.67718 0.68067 0.69098 0.69854 0.70300 0.71224 0.71384 0.72256 0.72838 0.73418 0.74006 0.74106 0.74573 0.74990 0.76021 0.76310 0.76783 0.77175 0.77626 0.78307 0.78443 0.78808 0.80852 0.81293 0.81669 0.82399 0.83024 0.84078 0.84922 0.85496 0.86313 0.86694 0.87925 0.88820 0.89121 0.89302 0.90358 0.91062 0.91713 0.92322 0.92631 0.93146 0.93693 0.94626 0.94721 0.95546 0.96237 0.96495 0.97072 0.97865 0.98731 0.98988 1.00080 1.00808 1.01576 1.01775 1.02008 1.02556 1.03154 1.03505 1.04050 1.04533 1.05050 1.05459 1.06154 1.06637 1.07568 1.07768 1.08733 1.09378 1.09867 1.10829 1.11622 1.13371 1.13702 1.14332 1.14656 1.15735 1.16097 1.16571 1.17277 1.17308 1.17944 1.18471 1.19602 1.19739 1.20381 1.20394 1.21741 1.22131 1.22984 1.23203 1.23857 1.24169 1.25811 1.26666 1.27027 1.27048 1.28423 1.28558 1.29289 1.30704 1.31566 1.32371 1.33084 1.33779 1.34147 1.34527 1.35778 1.37254 1.38418 1.39256 1.42661 1.43393 1.43484 1.44853 1.45072 1.45573 1.47928 1.49040 1.50249 1.51995 1.52546 1.53268 1.53669 1.54076 1.54658 1.55166 1.56269 1.56455 1.57335 1.58984 1.59319 1.59449 1.60337 1.60938 1.61839 1.62000 1.62767 1.63259 1.64468 1.65664 1.66221 1.67083 1.67418 1.67855 1.68431 1.69210 1.69710 1.69730 1.70468 1.70909 1.71850 1.72201 1.73746 1.74297 1.74823 1.75805 1.76427 1.77047 1.77225 1.79900 1.80350 1.80870 1.81287 1.82262 1.82866 1.83228 1.85169 1.86415 1.87956 1.89947 1.90212 1.91340 1.91834 1.92118 1.92645 1.92920 1.93791 1.94387 1.96313 1.96735 1.98132 1.98534 1.99214 1.99580 2.01680 2.01998 2.02676 2.04901 2.05646 2.07063 2.08362 2.09576 2.09981 2.10918 2.11729 2.12059 2.12917 2.13354 2.15056 2.15682 2.16555 2.18330 2.19619 2.19926 2.20899 2.21256 2.22271 2.24052 2.29556 2.29717 2.31099 2.32917 2.34370 2.35892 2.37256 2.37791 2.39814 2.42371 2.42815 2.43904 2.44850 2.46762 2.47851 2.49455 2.49598 2.50769 2.51330 2.51714 2.52367 2.53532 2.53738 2.54219 2.54703 2.55271 2.55864 2.56610 2.58351 2.60151 2.61294 2.62927 2.65498 2.66461 2.66707 2.67754 2.68133 2.68873 2.70343 2.70834 2.72388 2.73916 2.74549 2.74805 2.75065 2.75571 2.76263 2.77150 2.77171 2.77890 2.79068 2.80028 2.80661 2.81417 2.82024 2.82480 2.82918 2.83294 2.83744 2.84002 2.84338 2.85011 2.85137 2.85667 2.86220 2.87411 2.87927 2.88553 2.88786 2.90396 2.91627 2.92104 2.93370 2.93978 2.95225 2.96151 2.96929 2.97473 2.97884 2.99543 3.00826 3.02492 3.03082 3.03723 3.03976 3.05551 3.06001 3.07111 3.09006 3.10989 3.11735 3.13688 3.14725 3.18739 3.19823 3.21698 3.22912 3.23303 3.24325 3.28000 3.30222 3.33901 3.34201 3.34400 3.37275 3.38458 3.39108 3.41711 3.46700 3.48413 3.49334 3.50639 3.52793 3.53926 3.56275 3.58212 3.59888 3.60177 3.69032 3.70027 3.73391 3.75046 3.78332 3.78447 3.79141 3.79211 3.81717 3.81896 3.83294 3.89101 3.90467 3.92494 3.94525 3.95725 3.96984 3.98317 4.01286 4.02314 4.04738 4.06606 4.07277 4.17245 4.18319 4.28841 4.35098 4.37137 4.42686 4.50348 4.59246 4.68337 4.74489 4.95575 4.99519 5.01025 5.02793 5.04199 5.06015 5.07347 5.08576 5.10129 5.10799 5.11868 5.14578 5.15187 5.16364 5.19855 5.21103 5.26670 5.28379 5.30991 5.32736 5.35754 5.38917 5.75974 5.82546 5.83104 8.17170 8.20134 17.35233 17.39195 17.40807 17.45993 17.52659 17.55527 23.59907 23.72009 23.83704 23.86098 23.88800 23.89607 23.91877 23.92578 23.92902 23.98022 23.99270 24.02709 24.10178 24.11743 35.52835 35.59660 35.63725 35.68612 35.72880 49.87312 49.89110 49.92080 49.92853 49.94300 49.97254 50.01593 189.29365 189.31954 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.589592 0.372479 -0.256260 -0.289985 -0.185789 -0.180078 -0.352329 -0.246913 -0.233549 0.192177 -0.412337 -0.405569 -0.282860 -0.206395 -0.222366 -0.525212 -0.533832 0.290381 -0.584420 -0.417265 0.007587 0.261143 -0.067912 0.521814 0.418273 -0.657169 -0.259893 -0.254268 0.273163 0.301442 0.215933 0.184689 0.193041 0.185889 0.197076 0.466318 0.197626 0.406497 0.177955 0.191578 0.188206 0.189722 0.188034 0.181790 0.181993 -0.00000 -3.98562093e+00 -3.51353523e+00 2.58703809e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1304 -8.9305 6.5756 15.0206 -197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349 -19.6962 5.0012 14.6950 -14.5944 9.2743 1.7349 -323.1380 -39.6589 71.0611 -79.6919 -179.3057 -36.3723 29.2520 -30.7183 6.6390 14.1061 -14466.8456 -2446.2920 -1447.7519 217.0266 -231.6029 42.9169 36.2077 101.4703 -64.5005 -2347.9785 -2423.4393 -697.8944 110.6901 14.8960 -80.2164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2140.8526335 2.408E-9 3.05E-6 -9.8318258,6.0194198,3.812406,-7.2062892,-14.28768,-3.3123306 C01 [X(C14H17N5O7S2)] 3.2843462 2.7929653 4.0416933 0.000002331 0.000009457 -0.000004368 -0.000005027 0.000001741 0.000006252 -0.000001859 -0.000001497 -0.000002631 -0.000001533 0.000000945 -0.000000106 -0.000001541 -0.000007850 0.000003748 -0.000001966 0.000003457 -0.000008016 0.000000111 -0.000001173 -0.000003875 -0.000006383 -0.000003709 -0.000000490 0.000000263 0.000002400 -0.000000753 0.000003522 0.000000861 0.000005622 0.000003421 -0.000002471 -0.000002401 -0.000001994 -0.000001367 -0.000003331 -0.000002581 -0.000002796 0.000000657 -0.000000656 -0.000000287 -0.000000679 0.000005448 -0.000001694 -0.000000248 -0.000004709 -0.000009632 0.000005523 -0.000001621 0.000001591 -0.000003606 -0.000002527 0.000002630 0.000000644 0.000002108 0.000003980 -0.000000061 -0.000002033 0.000002197 -0.000000440 0.000001872 -0.000000517 -0.000002295 0.000003691 0.000011620 0.000009964 0.000003377 -0.000003043 0.000002639 -0.000002417 0.000001223 -0.000002610 0.000000069 -0.000000292 0.000002289 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AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1648,.5459,-1.4391;-.8874,-.9865,-1.3562;-4.1838,-.7369,-2.1671;-5.4541,1.039,-.9101;-.8492,-2.4364,-1.1632;-1.3349,-.4458,-2.633;.2119,1.765,-1.2511;3.4478,-3.0675,1.191;6.037,.6955,2.1959;-1.1065,-.3867,1.1639;.6868,-.4768,-1.0694;2.1628,1.1553,-.2638;2.7961,-.9825,.4436;4.1001,.9438,.9528;-3.066,.3741,.0124;-3.434,1.8578,-2.452;-1.8106,-.2392,.0569;-3.5611,.8887,1.2118;-3.256,3.1553,-1.6777;-2.818,.7525,2.3765;-1.5959,.0959,2.311;.9645,.8724,-.8811;3.0599,.3207,.4052;3.6677,-1.7489,1.112;4.9583,.1552,1.6106;4.7948,-1.2241,1.7295;2.2594,-3.6053,.5592;6.2404,2.125,2.1048;-4.1448,1.9497,-3.2777;-2.4965,1.4518,-2.8243;-4.5227,1.3839,1.2275;-4.2046,3.5281,-1.2887;-2.8496,3.9012,-2.3643;-2.5496,3.0367,-.8538;-3.183,1.1458,3.316;1.2779,-1.1243,-.5169;-.9847,-.0476,3.1939;2.3685,2.1465,-.2079;5.4978,-1.8422,2.2675;1.3621,-3.1665,.9972;2.2944,-4.6731,.7628;2.2835,-3.4261,-.5164;7.1652,2.3092,2.6473;5.4147,2.6609,2.5743;6.3462,2.4323,1.0639; Gaussian 16 GINC-FUENTE APULGAR Optimization rimsulfuron CONF12 water EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1648,.5458,-1.4391;-.8874,-.9865,-1.3562;-4.1838,-.7369,-2.1671;-5.4541,1.039,-.9101;-.8492,-2.4364,-1.1632;-1.3349,-.4458,-2.633;.2119,1.765,-1.2511;3.4478,-3.0675,1.191;6.037,.6955,2.1959;-1.1065,-.3867,1.1639;.6868,-.4768,-1.0694;2.1628,1.1553,-.2638;2.7961,-.9825,.4436;4.1001,.9438,.9528;-3.066,.3741,.0124;-3.434,1.8578,-2.452;-1.8106,-.2392,.0569;-3.5611,.8887,1.2118;-3.256,3.1553,-1.6777;-2.818,.7525,2.3765;-1.5959,.0959,2.311;.9645,.8724,-.8811;3.0599,.3207,.4052;3.6677,-1.7489,1.112;4.9583,.1552,1.6106;4.7948,-1.2241,1.7295;2.2594,-3.6053,.5592;6.2404,2.125,2.1048;-4.1448,1.9497,-3.2777;-2.4964,1.4518,-2.8243;-4.5227,1.3839,1.2275;-4.2046,3.5281,-1.2887;-2.8496,3.9012,-2.3643;-2.5496,3.0367,-.8538;-3.183,1.1458,3.316;1.2779,-1.1243,-.5169;-.9847,-.0476,3.1939;2.3685,2.1465,-.2079;5.4978,-1.8422,2.2675;1.3621,-3.1665,.9972;2.2944,-4.6731,.7628;2.2835,-3.4261,-.5164;7.1652,2.3092,2.6473;5.4147,2.6609,2.5743;6.3462,2.4323,1.0639; Optimization rimsulfuron CONF12 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 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/2_grupo/sulfonylurea/rimsulfuron/water/CONF12/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 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4751 1.4782 1.8285 1.8115 1.4632 1.457 1.6793 1.8459 1.2248 1.3391 1.4494 1.3409 1.4468 1.3202 1.3373 1.3903 1.0363 1.3773 1.396 1.0139 1.3302 1.3394 1.3305 1.3383 1.3979 1.3959 1.5215 1.0934 1.0874 1.3882 1.0818 1.0909 1.0922 1.0917 1.3889 1.082 1.0833 1.3882 1.394 1.0797 1.0906 1.0876 1.0907 1.0879 1.0906 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.0976 108.5299 111.0422 105.7482 108.0789 105.631 119.4256 104.7021 108.2539 108.9611 111.5311 102.4299 118.3101 118.9328 118.9351 120.3276 115.8514 114.8463 130.6203 113.711 115.3165 116.4841 115.3236 127.3118 115.7408 116.9281 112.3502 102.7584 105.5998 112.8757 113.0694 109.4672 109.266 127.0389 123.6869 119.6598 119.7666 120.5723 111.7858 107.8161 111.5355 108.3206 109.3125 107.9326 118.5474 120.8145 120.6378 122.2104 116.4113 121.3777 122.9285 121.3503 115.7135 118.1709 114.8154 127.0112 119.0811 118.6404 122.2785 119.5333 117.1209 123.3457 115.5557 122.2672 122.1771 110.5024 104.8502 110.5387 110.2568 110.3705 110.1978 104.7953 110.6039 110.6211 110.2318 110.2313 110.2394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 39 43.5149 -134.8262 169.9326 -8.4086 -75.6293 106.0296 -173.5782 64.8177 -49.8902 56.7056 -64.8985 -179.6064 -56.1124 -177.7164 67.5757 -166.0853 -20.5592 65.07 -149.4039 -53.1659 92.3602 67.8132 -111.1648 -158.8519 22.1701 -42.4512 138.5707 -0.7672 179.1768 -60.709 -179.4965 61.7674 0.3015 -179.5833 -179.9223 61.2997 -61.1361 179.5884 -1.392 -0.2733 179.9981 -19.9865 161.0084 -165.8376 15.1574 169.1438 -11.8341 -3.6114 175.4107 2.9818 -176.478 175.6434 -3.8165 -178.977 0.4091 179.5651 -0.3768 179.2268 -0.1769 -179.9708 -0.0935 2.6261 -176.2145 -179.0499 2.1095 177.3376 -2.2455 -1.1826 179.2343 -58.8797 -177.8274 63.8457 56.7551 -62.1926 179.4805 -178.2955 62.7568 -55.5701 -0.3039 179.8922 179.2758 -0.5281 1.0984 -179.1863 -179.0973 0.618 -179.7978 0.1183 0.1443 -179.9395 179.9836 0.0674 0.1036 -179.8126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00244 0.00345 0.00404 0.00446 0.00527 0.00583 0.00671 0.00833 0.01086 0.01125 0.01340 0.01415 0.01525 0.01597 0.01744 0.01806 0.01952 0.02174 0.02313 0.02399 0.02681 0.02820 0.03492 0.03513 0.03807 0.04112 0.04385 0.04481 0.04628 0.04697 0.05385 0.05532 0.06200 0.06550 0.07145 0.08223 0.08250 0.08338 0.08403 0.09337 0.10096 0.10119 0.10297 0.10581 0.10857 0.11142 0.12031 0.12179 0.12223 0.12442 0.12588 0.12947 0.13379 0.13475 0.14465 0.14644 0.15231 0.15396 0.16417 0.16710 0.16988 0.17847 0.18301 0.18491 0.18557 0.18713 0.18819 0.19324 0.20129 0.20530 0.21111 0.21190 0.21807 0.22238 0.23142 0.23393 0.24088 0.24520 0.25072 0.25945 0.26753 0.27444 0.29691 0.31090 0.31275 0.32017 0.32418 0.33669 0.33744 0.33804 0.33920 0.33941 0.34030 0.34469 0.34530 0.34673 0.35068 0.35182 0.35490 0.35616 0.35720 0.36029 0.36427 0.36721 0.36917 0.37343 0.39200 0.39853 0.41092 0.42682 0.43939 0.45144 0.45849 0.46294 0.48146 0.49957 0.51440 0.51887 0.53414 0.54720 0.54962 0.56333 0.56653 0.58763 0.60450 0.72443 0.77617 1.01470 Angle between quadratic step and forces= 74.58 degrees. 1 2 0.00018401 0.00000001 0.00000001 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 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 2.78753 2.79344 3.45545 3.42316 2.76503 2.75338 3.17341 3.48831 2.31447 2.53058 2.73895 2.53391 2.73403 2.49480 2.52708 2.62723 1.95839 2.60268 2.63810 1.91593 2.51371 2.53101 2.51432 2.52905 2.64173 2.63792 2.87515 2.06627 2.05483 2.62335 2.04424 2.06153 2.06396 2.06296 2.62456 2.04466 2.04723 2.62333 2.63430 2.04033 2.06102 2.05528 2.06104 2.05580 2.06088 2.06074 2.04374 1.89420 1.93805 1.84565 1.88633 1.84361 2.08437 1.82740 1.88939 1.90173 1.94658 1.78774 2.06490 2.07577 2.07581 2.10011 2.02199 2.00445 2.27975 1.98463 2.01265 2.03303 2.01278 2.22201 2.02006 2.04078 1.96088 1.79347 1.84306 1.97005 1.97343 1.91056 1.90705 2.21725 2.15874 2.08846 2.09032 2.10438 1.95103 1.88175 1.94666 1.89055 1.90786 1.88378 2.06904 2.10861 2.10553 2.13297 2.03176 2.11844 2.14551 2.11796 2.01958 2.06247 2.00391 2.21676 2.07836 2.07067 2.13416 2.08625 2.04414 2.15279 2.01683 2.13397 2.13239 1.92863 1.82998 1.92926 1.92434 1.92633 1.92331 1.82902 1.93040 1.93070 1.92391 1.92390 1.92404 0.75948 -2.35316 2.96588 -0.14676 -1.31998 1.85057 -3.02951 1.13128 -0.87075 0.98970 -1.13269 -3.13472 -0.97935 -3.10174 1.17942 -2.89874 -0.35883 1.13569 -2.60759 -0.92792 1.61199 1.18356 -1.94019 -2.77249 0.38694 -0.74091 2.41852 -0.01339 3.12722 -1.05957 -3.13280 1.07804 0.00526 -3.13432 -3.14024 1.06988 -1.06703 3.13441 -0.02429 -0.00477 3.14156 -0.34883 2.81013 -2.89441 0.26455 2.95212 -0.20654 -0.06303 3.06149 0.05204 -3.08012 3.06556 -0.06661 -3.12374 0.00714 3.13400 -0.00658 3.12810 -0.00309 -3.14108 -0.00163 0.04583 -3.07552 -3.12501 0.03682 3.09512 -0.03919 -0.02064 3.12823 -1.02764 -3.10367 1.11432 0.99056 -1.08547 3.13253 -3.11184 1.09531 -0.96988 -0.00530 3.13971 3.12895 -0.00922 0.01917 -3.12739 -3.12584 0.01079 -3.13806 0.00207 0.00252 -3.14054 3.14131 0.00118 0.00181 -3.13832 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00000 0.00000 0.00000 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0.00001 0.00008 0.00001 0.00010 0.00002 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 -0.00014 -0.00012 -0.00014 -0.00013 0.00019 0.00014 0.00019 0.00014 0.00018 0.00013 0.00008 0.00016 0.00007 0.00015 0.00008 0.00015 0.00010 0.00009 0.00000 -0.00001 -0.00000 -0.00006 -0.00007 0.00002 0.00002 0.00002 0.00008 0.00000 0.00002 0.00001 -0.00014 -0.00009 -0.00007 -0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00008 -0.00008 -0.00005 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00017 -0.00009 -0.00010 -0.00002 0.00007 0.00007 0.00001 0.00000 0.00010 0.00010 0.00009 0.00015 0.00015 0.00015 0.00010 0.00010 0.00010 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00006 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00008 0.00001 0.00008 0.00001 0.00010 0.00002 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 -0.00014 -0.00012 -0.00014 -0.00013 0.00019 0.00014 0.00019 0.00014 0.00018 0.00013 0.00008 0.00016 0.00007 0.00015 0.00008 0.00015 0.00010 0.00009 0.00000 -0.00001 -0.00000 -0.00006 -0.00007 0.00002 0.00002 0.00002 0.00008 0.00000 0.00002 0.00001 -0.00014 -0.00009 -0.00007 -0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00008 -0.00008 -0.00005 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00017 -0.00009 -0.00010 -0.00002 0.00007 0.00007 0.00001 0.00000 0.00010 0.00010 0.00009 0.00015 0.00015 0.00015 0.00010 0.00010 0.00010 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00000 2.78754 2.79345 3.45547 3.42310 2.76505 2.75340 3.17343 3.48829 2.31447 2.53058 2.73892 2.53391 2.73401 2.49481 2.52708 2.62725 1.95840 2.60267 2.63811 1.91593 2.51371 2.53100 2.51432 2.52905 2.64173 2.63792 2.87516 2.06627 2.05484 2.62335 2.04424 2.06153 2.06396 2.06296 2.62457 2.04466 2.04723 2.62333 2.63430 2.04033 2.06102 2.05528 2.06105 2.05580 2.06088 2.06074 2.04373 1.89423 1.93805 1.84566 1.88636 1.84357 2.08437 1.82740 1.88937 1.90172 1.94659 1.78776 2.06490 2.07578 2.07580 2.10011 2.02195 2.00445 2.27975 1.98464 2.01265 2.03303 2.01277 2.22202 2.02004 2.04078 1.96089 1.79351 1.84306 1.97005 1.97341 1.91054 1.90706 2.21723 2.15875 2.08845 2.09033 2.10438 1.95103 1.88175 1.94665 1.89055 1.90786 1.88379 2.06904 2.10861 2.10553 2.13298 2.03176 2.11844 2.14549 2.11799 2.01958 2.06247 2.00391 2.21677 2.07835 2.07067 2.13416 2.08625 2.04415 2.15279 2.01683 2.13397 2.13239 1.92864 1.82999 1.92927 1.92434 1.92632 1.92330 1.82903 1.93041 1.93071 1.92390 1.92389 1.92404 0.75956 -2.35315 2.96597 -0.14675 -1.31988 1.85059 -3.02963 1.13114 -0.87088 0.98958 -1.13284 -3.13486 -0.97946 -3.10188 1.17929 -2.89854 -0.35869 1.13588 -2.60745 -0.92774 1.61212 1.18365 -1.94003 -2.77242 0.38709 -0.74084 2.41867 -0.01329 3.12731 -1.05957 -3.13281 1.07804 0.00520 -3.13439 -3.14021 1.06990 -1.06701 3.13449 -0.02429 -0.00475 3.14156 -0.34897 2.81004 -2.89449 0.26452 2.95217 -0.20654 -0.06301 3.06147 0.05196 -3.08020 3.06551 -0.06666 -3.12374 0.00714 3.13398 -0.00659 3.12811 -0.00308 -3.14112 -0.00165 0.04566 -3.07561 -3.12511 0.03680 3.09520 -0.03912 -0.02063 3.12823 -1.02755 -3.10358 1.11441 0.99071 -1.08531 3.13267 -3.11174 1.09541 -0.96979 -0.00529 3.13971 3.12897 -0.00922 0.01915 -3.12740 -3.12585 0.01079 -3.13805 0.00209 0.00252 -3.14052 3.14133 0.00119 0.00182 -3.13832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000816 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.504715e-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 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4751 1.4782 1.8285 1.8115 1.4632 1.457 1.6793 1.8459 1.2248 1.3391 1.4494 1.3409 1.4468 1.3202 1.3373 1.3903 1.0363 1.3773 1.396 1.0139 1.3302 1.3394 1.3305 1.3383 1.3979 1.3959 1.5215 1.0934 1.0874 1.3882 1.0818 1.0909 1.0922 1.0917 1.3889 1.082 1.0833 1.3882 1.394 1.0797 1.0906 1.0876 1.0907 1.0879 1.0906 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.0976 108.5299 111.0422 105.7482 108.0789 105.631 119.4256 104.7021 108.2539 108.9611 111.5311 102.4299 118.3101 118.9328 118.9351 120.3276 115.8514 114.8463 130.6203 113.711 115.3165 116.4841 115.3236 127.3118 115.7408 116.9281 112.3502 102.7584 105.5998 112.8757 113.0694 109.4672 109.266 127.0389 123.6869 119.6598 119.7666 120.5723 111.7858 107.8161 111.5355 108.3206 109.3125 107.9326 118.5474 120.8145 120.6378 122.2104 116.4113 121.3777 122.9285 121.3503 115.7135 118.1709 114.8154 127.0112 119.0811 118.6404 122.2785 119.5333 117.1209 123.3457 115.5557 122.2672 122.1771 110.5024 104.8502 110.5387 110.2568 110.3705 110.1978 104.7953 110.6039 110.6211 110.2318 110.2313 110.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 43.5149 -134.8262 169.9326 -8.4086 -75.6293 106.0296 -173.5782 64.8177 -49.8902 56.7056 -64.8985 -179.6064 -56.1124 -177.7164 67.5757 -166.0853 -20.5592 65.07 -149.4039 -53.1659 92.3602 67.8132 -111.1648 -158.8519 22.1701 -42.4512 138.5707 -0.7672 179.1768 -60.709 -179.4965 61.7674 0.3015 -179.5833 -179.9223 61.2997 -61.1361 179.5884 -1.392 -0.2733 179.9981 -19.9865 161.0084 -165.8376 15.1574 169.1438 -11.8341 -3.6114 175.4107 2.9818 -176.478 175.6434 -3.8165 -178.977 0.4091 179.5651 -0.3768 179.2268 -0.1769 -179.9708 -0.0935 2.6261 -176.2145 -179.0499 2.1095 177.3376 -2.2455 -1.1826 179.2343 -58.8797 -177.8274 63.8457 56.7551 -62.1926 179.4805 -178.2955 62.7568 -55.5701 -0.3039 179.8922 179.2758 -0.5281 1.0984 -179.1863 -179.0973 0.618 -179.7978 0.1183 0.1443 -179.9395 179.9836 0.0674 0.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 762 A 734 A 734 1172 762 112 112 3237.9177653478 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 -0.0578611707 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.618903 0.000000 1.475100 3.403857 0.000000 1.478227 5.015596 2.519439 0.000000 4.468008 1.463192 3.874973 5.774715 0.000000 3.227562 1.457027 2.901377 4.705351 2.521636 0.000000 4.547273 2.964843 5.140185 5.722479 4.334232 3.031557 0.000000 8.827550 5.441749 8.657353 10.026055 4.940138 6.661143 6.307747 0.000000 10.831056 7.961974 11.204990 11.908363 8.277192 8.886275 6.852470 4.676946 0.000000 4.122905 2.599722 4.548390 5.023501 3.111734 3.804239 3.492887 5.284818 7.298320 0.000000 4.971967 1.679296 4.999520 6.327172 2.491621 2.555975 2.298716 4.409614 6.376616 2.865648 0.000000 6.464604 3.883812 6.890733 7.645092 4.772972 4.517811 2.269841 4.647561 4.612045 3.886440 2.343350 0.000000 7.371163 4.099615 7.456162 8.601381 4.240694 5.178644 4.135010 2.308812 4.048452 4.012988 2.644615 2.339159 0.000000 8.613300 5.825178 9.010123 9.734596 6.356029 6.658002 4.544182 4.070938 2.314783 5.378101 4.214079 2.297451 2.381285 0.000000 1.828546 2.910411 2.689589 2.644992 3.767624 3.266033 3.778349 7.460800 9.366710 2.396756 3.997229 5.294036 6.032434 7.250013 0.000000 1.811456 3.971869 2.715906 2.669921 5.175124 3.121745 3.839712 9.213500 10.613774 4.850719 4.933779 6.050211 7.434022 8.318095 2.899985 0.000000 2.897711 1.845932 3.290295 3.980466 2.690804 2.739447 3.133423 6.077495 8.187367 1.320191 2.749901 4.223166 4.682218 6.094155 1.397945 3.650677 0.000000 2.740311 4.154470 3.800994 2.847579 4.904219 4.638909 4.590135 8.048394 9.650290 2.766564 5.011305 5.917015 6.671213 7.665792 1.395925 3.791944 2.381250 0.000000 2.773500 4.782088 4.031155 3.146307 6.109399 4.191833 3.760533 9.586140 10.364102 5.024036 5.395164 5.946622 7.632099 8.119317 3.260023 1.521463 4.076899 3.685085 0.000000 4.051545 4.547952 4.972697 4.222891 5.155031 5.360065 4.833698 7.433565 8.856970 2.386881 5.066452 5.651667 6.185794 7.065683 2.406998 4.991514 2.716387 1.388218 4.733041 0.000000 4.567847 3.888698 5.238764 5.113814 4.363548 4.980475 4.329248 6.058093 7.657195 1.337274 4.118999 4.677538 4.892811 5.916751 2.742720 5.400844 2.289002 2.387223 5.293934 1.388858 0.000000 5.169919 2.666578 5.545178 6.420809 3.783807 3.177153 1.224764 5.097346 5.935396 3.171202 1.390268 1.377281 2.924016 3.633236 4.158341 4.773401 3.133163 4.986144 4.864077 4.993345 4.165101 0.000000 7.459759 4.515736 7.759250 8.644828 5.034110 5.397435 3.597200 3.499700 3.494329 4.293585 2.905509 1.396020 1.330196 1.330523 6.138695 7.259187 4.914884 6.694050 7.229361 6.214636 5.035736 2.519784 0.000000 8.551118 5.236564 8.568664 9.750263 5.104048 6.383492 5.465684 1.339123 3.572630 4.964995 3.906739 3.548515 1.339350 2.731832 7.145539 8.726013 5.779580 7.695576 8.931465 7.065388 5.704908 4.260344 2.269865 0.000000 9.627300 6.654142 9.932044 10.749562 6.938144 7.614110 5.771394 3.583765 1.340889 6.105357 5.082146 3.511246 2.707724 1.338314 8.184876 9.478085 6.956119 8.560210 9.342858 7.836718 6.591755 4.761672 2.254919 2.353720 0.000000 9.666783 6.470292 9.799768 10.822568 6.456926 7.563750 6.230633 2.345723 2.333556 5.987179 5.026735 4.069663 2.388896 2.405281 8.203327 9.731124 6.884632 8.634362 9.777687 7.891741 6.551402 5.087354 2.673965 1.388205 1.394011 0.000000 7.905406 4.519835 7.561399 9.122838 3.741171 5.752514 6.025700 1.449387 5.953628 4.696210 3.861738 4.832158 2.679603 4.923118 6.670413 8.445508 5.305407 7.382415 9.007170 6.933446 5.624162 4.878576 4.009706 2.394765 4.746657 3.669846 0.000000 11.105013 8.512649 11.623424 12.125572 9.041516 9.297404 6.908965 5.966229 1.446785 7.821198 6.905643 4.814325 4.927474 2.702439 9.698106 10.697148 8.637233 9.919410 10.273769 9.165798 8.097312 6.190285 4.032387 4.755211 2.401714 3.667056 7.146585 0.000000 2.313393 4.787896 2.907391 2.854637 5.879578 3.748228 4.808592 10.138486 11.627627 5.866675 5.840222 7.035630 8.403629 9.321380 3.804086 1.093424 4.621645 4.650002 2.191762 5.929904 6.416202 5.745382 8.253747 9.694506 10.487270 10.726633 9.305522 11.698488 0.000000 2.350135 3.269526 2.840736 3.547101 4.537706 2.233088 3.147802 8.478275 9.929449 4.606305 4.114855 5.324714 6.679495 7.618391 3.087522 1.087371 3.410502 4.212011 2.189466 5.257449 5.387146 4.011261 6.525469 7.983450 8.770618 9.003310 7.722710 10.053964 1.780571 0.000000 2.817968 5.050711 4.016963 2.357068 5.814194 5.330409 5.357721 9.129392 10.626303 3.848320 5.989738 6.853601 7.731694 8.638439 2.149004 3.866316 3.370539 1.081765 3.630741 2.150580 3.376308 5.900628 7.700787 8.769856 9.567989 9.688614 8.446065 10.824193 4.556298 4.530719 0.000000 2.986286 5.602667 4.354583 2.810646 6.844668 5.082721 4.755609 10.402426 11.182853 5.562306 6.325573 6.871993 8.506227 8.981772 3.596808 2.176455 4.662062 3.692315 1.090913 4.802129 5.616362 5.825714 8.119695 9.776659 10.185394 10.615174 9.802205 11.071723 2.539917 3.096261 3.321119 0.000000 3.720770 5.362479 4.830250 4.133948 6.753472 4.611187 3.895618 10.042945 10.490169 5.820039 5.774913 6.089032 7.975503 8.249183 4.258637 2.127114 4.907653 4.729683 1.092201 5.691255 6.157165 5.091311 7.443939 9.299655 9.528745 10.072971 9.539192 10.283798 2.514022 2.517122 4.694319 1.769760 0.000000 3.025839 4.381951 4.316900 3.525549 5.739512 4.094992 3.066153 8.798412 9.408071 4.227720 4.781792 5.108292 6.812774 7.201657 2.847198 2.173933 3.479573 3.147032 1.091672 3.965419 4.424266 4.127271 6.358330 8.088355 8.411075 8.875152 8.321025 9.319301 3.098636 2.529353 3.310056 1.780326 1.766035 0.000000 4.892326 5.625470 5.883089 4.798915 6.192103 6.429592 5.724281 8.138507 9.298665 3.360352 6.069635 6.433718 6.966359 7.659624 3.394601 5.817220 3.797856 2.153300 5.383378 1.081985 2.152027 5.906997 6.937393 7.756862 8.376800 8.472214 7.732580 9.551249 6.711862 6.186197 2.492705 5.284215 6.322159 4.622176 0.000000 5.767386 2.326310 5.718663 7.081929 2.581421 3.430012 3.165981 3.376612 5.772358 3.009077 1.036337 2.458411 1.802080 3.795029 4.625443 5.902448 3.263618 5.518725 6.341835 5.354452 4.212440 2.053687 2.472611 2.958802 4.439508 4.174304 2.876890 6.485236 6.817383 5.119191 6.555988 7.231757 6.760551 5.663702 6.304306 0.000000 5.650669 4.646961 6.280916 6.164373 4.970832 5.851007 4.947242 5.725240 7.131022 2.061738 4.599374 4.827962 4.767868 5.644522 3.825175 6.442499 3.249563 3.382788 6.257008 2.160880 1.083346 4.609924 4.926566 5.373379 6.153611 6.077058 5.488446 7.622853 7.473799 6.383802 4.293470 6.576300 7.068587 5.324126 2.504349 4.477572 0.000000 6.838322 4.662101 7.421994 7.931749 5.680617 5.130012 2.425840 5.505210 4.619614 4.513849 3.232979 1.013865 3.224560 2.406689 5.720514 6.228032 4.819419 6.225582 5.900302 5.960043 5.125038 2.011929 2.046283 4.313224 3.738882 4.582663 5.803714 4.510015 7.203211 5.567459 7.080318 6.803196 5.912578 5.039663 6.651235 3.461684 5.256438 0.000000 10.621078 7.391453 10.706084 11.761883 7.239270 8.523539 7.302905 2.619643 2.595364 6.852243 6.012091 5.149257 3.371218 3.382825 9.128864 10.758231 7.801823 9.520268 10.824447 8.711860 7.353789 6.150859 3.753645 2.166384 2.170728 1.079695 4.063721 4.039423 11.751890 10.034187 10.578280 11.645751 11.140904 9.915016 9.240338 5.106452 6.789787 5.641749 0.000000 7.089702 3.918039 6.831727 8.233152 3.176515 5.277733 5.540533 2.097032 6.181149 3.721467 3.458572 4.572674 2.670704 4.938960 5.754475 7.755175 4.418042 6.381916 8.273312 5.893583 4.595598 4.471993 3.923468 2.708954 4.933841 4.011549 1.090644 7.281832 8.647311 7.128904 7.442500 9.001755 8.887690 7.563602 6.680658 2.543648 4.478923 5.540142 4.524526 0.000000 8.591085 5.310811 8.126766 9.770646 4.312130 6.524814 7.059833 2.022779 6.699440 5.486353 4.852880 5.919568 3.738167 5.903038 7.400736 9.262888 6.083425 8.088370 9.901860 7.627391 6.346233 5.934902 5.064749 3.249398 5.579197 4.368286 1.087608 7.974097 10.082134 8.563513 9.131056 10.663252 10.476544 9.247643 8.389281 3.907000 6.169087 6.888704 4.532066 1.787116 0.000000 7.629398 4.087915 7.195950 8.942118 3.348352 5.143409 5.637213 2.097490 6.199415 4.853153 3.399043 4.589906 2.674915 4.955228 6.583131 8.022126 5.219747 7.467447 8.680381 7.200956 5.953826 4.511008 3.935768 2.716698 4.950190 4.024837 1.090657 7.303602 8.823017 7.208859 8.514761 9.542108 9.135215 8.077134 8.091452 2.511815 5.988416 5.581732 4.537663 1.790854 1.786485 0.000000 12.172811 9.577758 12.698715 13.172496 10.063360 10.379017 7.990081 6.696886 2.020033 8.825509 7.971556 5.901725 5.897547 3.759025 10.740825 11.770684 9.683455 10.914742 11.314738 10.107465 9.042551 7.277537 5.082814 5.572965 3.253410 4.352610 7.962899 1.087884 12.773078 11.136501 11.810139 12.093443 11.311417 10.352084 10.434859 7.514104 8.501390 5.584495 4.489816 8.147518 8.719397 8.169035 0.000000 10.599401 8.274534 11.231960 11.528278 8.898731 9.073305 6.519551 6.212589 2.095951 7.335046 6.743499 4.571272 4.967041 2.702906 9.149591 10.208185 8.182436 9.249925 9.669782 8.453275 7.469655 5.911213 3.965691 4.963527 2.723120 4.023793 7.299391 1.090568 11.231017 9.653662 10.109210 10.402219 9.707077 8.678928 8.761612 6.402845 6.976484 4.157414 4.514288 7.271121 8.173405 7.510501 1.787008 0.000000 10.968376 8.358822 11.461447 12.045096 8.968752 8.997257 6.590415 6.218120 2.096108 7.968693 6.711416 4.571071 4.964826 2.696848 9.691850 10.408800 8.642017 10.027909 10.012061 9.408892 8.372005 5.931186 3.961431 4.965854 2.722246 4.027337 7.308177 1.090497 11.364138 9.709393 10.920583 10.865334 9.923388 9.120250 9.875895 6.390360 8.026757 4.185800 4.521089 7.496196 8.185037 7.302325 1.786944 1.789234 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.456,-.0327,-.0821;1.1472,1.2212,-.8408;4.5438,1.3276,-.6458;5.5831,-.4867,.7598;.8957,2.629,-.5316;2.0016,.8778,-1.9699;.3738,-1.5987,-1.3315;-3.9409,2.6332,.4746;-6.2801,-1.4128,.2954;.6922,.3343,1.5602;-.3766,.5605,-1.089;-1.8339,-1.267,-.9215;-2.8757,.7124,-.2372;-4.0514,-1.3564,-.3274;2.9723,-.126,.9825;4.1984,-1.2623,-1.3872;1.6982,.3788,.7065;3.1525,-.7448,2.2208;3.9477,-2.6551,-.8285;2.094,-.8105,3.1164;.8786,-.2468,2.7501;-.547,-.8189,-1.1214;-2.9722,-.5925,-.4763;-3.9822,1.3214,.2087;-5.1445,-.7232,.1145;-5.1749,.6395,.4071;-2.6871,3.3345,.2822;-6.2901,-2.8316,.0124;5.1233,-1.1968,-1.9666;3.37,-.8868,-1.9832;4.1168,-1.1627,2.477;4.7781,-2.9988,-.2103;3.842,-3.3397,-1.6729;3.0246,-2.6934,-.247;2.2124,-1.2872,4.0805;-1.1698,1.0877,-.6803;.0262,-.2605,3.4186;-1.9368,-2.2704,-1.0241;-6.067,1.1307,.7656;-1.9124,2.9154,.9254;-2.8967,4.3632,.5662;-2.3791,3.2877,-.763;-7.3062,-3.1516,.2326;-5.5819,-3.356,.6548;-6.0557,-3.0156,-1.0366; 0.3274953 0.0847023 0.0798723 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= 734 RedAO= T EigKep= 1.20D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.11D-07 NBFU= 733 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= 741 741 741 741 741 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.85263352805 -2140.85263352812 -0.000000000073 -2140.85263353 2 2.134575845450e+03 -1.151165173838e+04 3.998351419238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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. 13992 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 3.12D+02 6.23D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 6.64D+01 1.16D+00. 135 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 5.69D-01 5.14D-02. 135 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 3.07D-03 5.21D-03. 135 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 1.08D-05 2.05D-04. 124 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 2.09D-08 7.65D-06. 64 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 3.10D-11 5.55D-07. 5 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 4.89D-14 2.71D-08. 2 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 8.41D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 870 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.146 -4.027 375.353 -37.882 -6.302 328.389 455.871 -13.935 401.051 -40.602 -9.236 348.810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66731.800S Fri Apr 1 18:00:38 2022 -89.10406 -89.07116 -19.17872 -19.17678 -19.15332 -19.15257 -19.13852 -19.13793 -19.12820 -14.37853 -14.37634 -14.35722 -14.33345 -14.32806 -10.34726 -10.31176 -10.29686 -10.29489 -10.28507 -10.25286 -10.24137 -10.22614 -10.22034 -10.21925 -10.21532 -10.21027 -10.18428 -10.17259 -8.16530 -8.13577 -6.12832 -6.12759 -6.12621 -6.09855 -6.09784 -6.09609 -1.16017 -1.13012 -1.10356 -1.09693 -1.09443 -1.04749 -1.02695 -1.02508 -0.99844 -0.96328 -0.93839 -0.90935 -0.85520 -0.82348 -0.81007 -0.80634 -0.74735 -0.73728 -0.71295 -0.70443 -0.69592 -0.67386 -0.66781 -0.64211 -0.62677 -0.61227 -0.58984 -0.58499 -0.57094 -0.55368 -0.53917 -0.52982 -0.52593 -0.51952 -0.50995 -0.50495 -0.50233 -0.50156 -0.49234 -0.48367 -0.48291 -0.47894 -0.47803 -0.47042 -0.46157 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17.39195 17.40807 17.45993 17.52659 17.55527 23.59907 23.72009 23.83704 23.86098 23.88800 23.89607 23.91877 23.92578 23.92902 23.98022 23.99270 24.02709 24.10178 24.11743 35.52835 35.59660 35.63725 35.68612 35.72880 49.87312 49.89110 49.92080 49.92853 49.94300 49.97254 50.01593 189.29365 189.31954 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.589592 0.372479 -0.256260 -0.289985 -0.185789 -0.180078 -0.352329 -0.246913 -0.233549 0.192177 -0.412337 -0.405569 -0.282860 -0.206395 -0.222366 -0.525212 -0.533832 0.290381 -0.584420 -0.417265 0.007587 0.261143 -0.067912 0.521814 0.418273 -0.657169 -0.259893 -0.254268 0.273163 0.301442 0.215933 0.184689 0.193041 0.185889 0.197076 0.466318 0.197626 0.406497 0.177955 0.191578 0.188206 0.189722 0.188034 0.181790 0.181993 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O O N N N N N C C C C C C C C C C C C C C 0.589592 0.372479 -0.256260 -0.289985 -0.185789 -0.180078 -0.352329 -0.246913 -0.233549 0.192177 0.053981 0.000928 -0.282860 -0.206395 -0.222366 0.049392 -0.533832 0.506314 -0.020800 -0.220189 0.205213 0.261143 -0.067912 0.521814 0.418273 -0.479214 0.309614 0.297549 0.00000 -3.98562096e+00 -3.51353525e+00 2.58703819e+00 4.45146404e+02 -4.02737632e+00 3.75352782e+02 -3.78818965e+01 -6.30164233e+00 3.28389113e+02 -9.1409 0.0004 0.0015 0.0019 6.0322 9.9189 17.0057 19.3122 25.6375 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 13.7837 16.6974 25.5391 54.4401 62.6627 70.9418 72.0074 75.4168 92.5314 102.4142 119.8414 123.5154 149.5640 154.9004 177.4913 182.6079 185.3533 203.3998 207.6789 219.5411 222.3488 228.4474 240.4738 253.3034 263.8068 267.1621 286.7220 325.8738 332.4255 336.2817 348.6830 369.1473 386.5550 425.7429 426.7282 442.0039 482.7094 499.7353 516.3336 520.1728 539.3140 564.0112 590.2995 614.8460 626.9963 645.6622 688.5147 689.8782 697.5412 703.3345 732.2704 748.4093 758.4465 766.7189 777.0318 790.4878 794.6002 825.1332 826.2508 884.5289 920.8823 978.7215 984.1051 992.1873 1008.5911 1014.9187 1028.2627 1033.8756 1058.4215 1067.7669 1074.7744 1081.9104 1084.2918 1099.3233 1111.2839 1153.3220 1161.3284 1167.6330 1168.3504 1171.8572 1197.7756 1205.5822 1215.9254 1250.6616 1260.1944 1262.8912 1275.6050 1303.3917 1310.7432 1327.2408 1364.3700 1370.8260 1412.9975 1425.9903 1434.1314 1439.3562 1459.6028 1469.6310 1471.3988 1475.1001 1477.3955 1478.8025 1479.4215 1482.2316 1483.3234 1498.9037 1517.0528 1583.8631 1589.6885 1603.9267 1623.1678 1685.5991 3047.3098 3052.4512 3053.8009 3074.1655 3116.3252 3124.7934 3134.6611 3135.2159 3161.0131 3162.6966 3164.5526 3173.9643 3201.4585 3214.5183 3224.2432 3235.4794 3583.3772 6.5427 7.4399 5.9028 6.2163 4.2404 3.3189 3.0786 4.9388 5.4340 7.0235 3.6579 9.3430 3.4099 5.2848 6.5561 1.6316 3.4021 2.3368 2.5797 2.3974 3.9674 3.3583 7.0778 3.2309 2.0772 3.3953 7.0383 5.1446 5.0657 6.4971 8.7779 5.2477 6.7790 6.3679 6.3807 7.4695 7.4619 7.4850 6.7141 5.7009 4.9981 12.9722 1.1372 6.1521 5.9289 7.5808 4.9068 3.5071 5.2830 10.0277 2.1358 5.3216 6.4983 3.9033 4.0473 2.9814 1.3111 2.5462 1.3234 3.4643 5.7686 1.8244 6.8273 1.3521 7.6141 8.5512 1.4350 8.2355 2.4873 5.8320 2.4918 2.0663 2.3330 4.4974 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2.6618 1.8608 9.3016 4.2906 2.6158 1.4140 3.1272 3.2010 1.3323 2.3561 1.8796 1.7211 1.3444 1.3286 1.3761 1.3902 1.3608 1.5338 2.3674 2.8101 14.5910 6.7986 10.5389 9.7446 10.9119 5.6611 5.6527 5.6558 5.9321 6.3042 6.3511 6.4217 6.4225 6.5161 6.4994 6.4972 6.4361 6.5890 6.6499 6.7237 6.7540 8.1554 0.6841 1.5882 1.9586 3.9096 2.2996 5.2896 1.2972 7.6411 5.4177 6.0453 0.3017 0.5060 7.4211 2.7289 3.4289 0.0532 3.9789 8.1615 1.9656 6.5598 21.4005 10.1636 7.3242 0.6687 2.4284 1.9763 24.7724 1.4137 4.5761 20.1967 2.5658 3.5303 22.9187 24.9850 21.7119 33.1503 164.5780 66.6976 17.1168 217.8261 22.0648 163.3031 210.9485 56.3206 14.9893 4.7466 78.3176 14.7051 58.8410 0.9853 59.8848 14.4943 120.6448 85.5677 35.7577 19.3307 104.4106 121.7094 32.7379 142.9872 26.8855 24.0667 126.3227 1.3953 55.6483 29.9485 2.3229 73.2779 148.9174 98.2880 79.6158 4.0397 404.3991 238.4556 102.3164 44.7611 195.3746 6.6624 1.0027 782.3396 469.3470 273.2300 44.6803 182.9272 43.1833 202.8234 680.4145 54.3397 20.5457 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Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction rimsulfuron CONF12 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 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 762 A 734 A 734 1172 762 112 112 3237.9177653478 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 -0.0578611707 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.618903 0.000000 1.475100 3.403857 0.000000 1.478227 5.015596 2.519439 0.000000 4.468008 1.463192 3.874973 5.774715 0.000000 3.227562 1.457027 2.901377 4.705351 2.521636 0.000000 4.547273 2.964843 5.140185 5.722479 4.334232 3.031557 0.000000 8.827550 5.441749 8.657353 10.026055 4.940138 6.661143 6.307747 0.000000 10.831056 7.961974 11.204990 11.908363 8.277192 8.886275 6.852470 4.676946 0.000000 4.122905 2.599722 4.548390 5.023501 3.111734 3.804239 3.492887 5.284818 7.298320 0.000000 4.971967 1.679296 4.999520 6.327172 2.491621 2.555975 2.298716 4.409614 6.376616 2.865648 0.000000 6.464604 3.883812 6.890733 7.645092 4.772972 4.517811 2.269841 4.647561 4.612045 3.886440 2.343350 0.000000 7.371163 4.099615 7.456162 8.601381 4.240694 5.178644 4.135010 2.308812 4.048452 4.012988 2.644615 2.339159 0.000000 8.613300 5.825178 9.010123 9.734596 6.356029 6.658002 4.544182 4.070938 2.314783 5.378101 4.214079 2.297451 2.381285 0.000000 1.828546 2.910411 2.689589 2.644992 3.767624 3.266033 3.778349 7.460800 9.366710 2.396756 3.997229 5.294036 6.032434 7.250013 0.000000 1.811456 3.971869 2.715906 2.669921 5.175124 3.121745 3.839712 9.213500 10.613774 4.850719 4.933779 6.050211 7.434022 8.318095 2.899985 0.000000 2.897711 1.845932 3.290295 3.980466 2.690804 2.739447 3.133423 6.077495 8.187367 1.320191 2.749901 4.223166 4.682218 6.094155 1.397945 3.650677 0.000000 2.740311 4.154470 3.800994 2.847579 4.904219 4.638909 4.590135 8.048394 9.650290 2.766564 5.011305 5.917015 6.671213 7.665792 1.395925 3.791944 2.381250 0.000000 2.773500 4.782088 4.031155 3.146307 6.109399 4.191833 3.760533 9.586140 10.364102 5.024036 5.395164 5.946622 7.632099 8.119317 3.260023 1.521463 4.076899 3.685085 0.000000 4.051545 4.547952 4.972697 4.222891 5.155031 5.360065 4.833698 7.433565 8.856970 2.386881 5.066452 5.651667 6.185794 7.065683 2.406998 4.991514 2.716387 1.388218 4.733041 0.000000 4.567847 3.888698 5.238764 5.113814 4.363548 4.980475 4.329248 6.058093 7.657195 1.337274 4.118999 4.677538 4.892811 5.916751 2.742720 5.400844 2.289002 2.387223 5.293934 1.388858 0.000000 5.169919 2.666578 5.545178 6.420809 3.783807 3.177153 1.224764 5.097346 5.935396 3.171202 1.390268 1.377281 2.924016 3.633236 4.158341 4.773401 3.133163 4.986144 4.864077 4.993345 4.165101 0.000000 7.459759 4.515736 7.759250 8.644828 5.034110 5.397435 3.597200 3.499700 3.494329 4.293585 2.905509 1.396020 1.330196 1.330523 6.138695 7.259187 4.914884 6.694050 7.229361 6.214636 5.035736 2.519784 0.000000 8.551118 5.236564 8.568664 9.750263 5.104048 6.383492 5.465684 1.339123 3.572630 4.964995 3.906739 3.548515 1.339350 2.731832 7.145539 8.726013 5.779580 7.695576 8.931465 7.065388 5.704908 4.260344 2.269865 0.000000 9.627300 6.654142 9.932044 10.749562 6.938144 7.614110 5.771394 3.583765 1.340889 6.105357 5.082146 3.511246 2.707724 1.338314 8.184876 9.478085 6.956119 8.560210 9.342858 7.836718 6.591755 4.761672 2.254919 2.353720 0.000000 9.666783 6.470292 9.799768 10.822568 6.456926 7.563750 6.230633 2.345723 2.333556 5.987179 5.026735 4.069663 2.388896 2.405281 8.203327 9.731124 6.884632 8.634362 9.777687 7.891741 6.551402 5.087354 2.673965 1.388205 1.394011 0.000000 7.905406 4.519835 7.561399 9.122838 3.741171 5.752514 6.025700 1.449387 5.953628 4.696210 3.861738 4.832158 2.679603 4.923118 6.670413 8.445508 5.305407 7.382415 9.007170 6.933446 5.624162 4.878576 4.009706 2.394765 4.746657 3.669846 0.000000 11.105013 8.512649 11.623424 12.125572 9.041516 9.297404 6.908965 5.966229 1.446785 7.821198 6.905643 4.814325 4.927474 2.702439 9.698106 10.697148 8.637233 9.919410 10.273769 9.165798 8.097312 6.190285 4.032387 4.755211 2.401714 3.667056 7.146585 0.000000 2.313393 4.787896 2.907391 2.854637 5.879578 3.748228 4.808592 10.138486 11.627627 5.866675 5.840222 7.035630 8.403629 9.321380 3.804086 1.093424 4.621645 4.650002 2.191762 5.929904 6.416202 5.745382 8.253747 9.694506 10.487270 10.726633 9.305522 11.698488 0.000000 2.350135 3.269526 2.840736 3.547101 4.537706 2.233088 3.147802 8.478275 9.929449 4.606305 4.114855 5.324714 6.679495 7.618391 3.087522 1.087371 3.410502 4.212011 2.189466 5.257449 5.387146 4.011261 6.525469 7.983450 8.770618 9.003310 7.722710 10.053964 1.780571 0.000000 2.817968 5.050711 4.016963 2.357068 5.814194 5.330409 5.357721 9.129392 10.626303 3.848320 5.989738 6.853601 7.731694 8.638439 2.149004 3.866316 3.370539 1.081765 3.630741 2.150580 3.376308 5.900628 7.700787 8.769856 9.567989 9.688614 8.446065 10.824193 4.556298 4.530719 0.000000 2.986286 5.602667 4.354583 2.810646 6.844668 5.082721 4.755609 10.402426 11.182853 5.562306 6.325573 6.871993 8.506227 8.981772 3.596808 2.176455 4.662062 3.692315 1.090913 4.802129 5.616362 5.825714 8.119695 9.776659 10.185394 10.615174 9.802205 11.071723 2.539917 3.096261 3.321119 0.000000 3.720770 5.362479 4.830250 4.133948 6.753472 4.611187 3.895618 10.042945 10.490169 5.820039 5.774913 6.089032 7.975503 8.249183 4.258637 2.127114 4.907653 4.729683 1.092201 5.691255 6.157165 5.091311 7.443939 9.299655 9.528745 10.072971 9.539192 10.283798 2.514022 2.517122 4.694319 1.769760 0.000000 3.025839 4.381951 4.316900 3.525549 5.739512 4.094992 3.066153 8.798412 9.408071 4.227720 4.781792 5.108292 6.812774 7.201657 2.847198 2.173933 3.479573 3.147032 1.091672 3.965419 4.424266 4.127271 6.358330 8.088355 8.411075 8.875152 8.321025 9.319301 3.098636 2.529353 3.310056 1.780326 1.766035 0.000000 4.892326 5.625470 5.883089 4.798915 6.192103 6.429592 5.724281 8.138507 9.298665 3.360352 6.069635 6.433718 6.966359 7.659624 3.394601 5.817220 3.797856 2.153300 5.383378 1.081985 2.152027 5.906997 6.937393 7.756862 8.376800 8.472214 7.732580 9.551249 6.711862 6.186197 2.492705 5.284215 6.322159 4.622176 0.000000 5.767386 2.326310 5.718663 7.081929 2.581421 3.430012 3.165981 3.376612 5.772358 3.009077 1.036337 2.458411 1.802080 3.795029 4.625443 5.902448 3.263618 5.518725 6.341835 5.354452 4.212440 2.053687 2.472611 2.958802 4.439508 4.174304 2.876890 6.485236 6.817383 5.119191 6.555988 7.231757 6.760551 5.663702 6.304306 0.000000 5.650669 4.646961 6.280916 6.164373 4.970832 5.851007 4.947242 5.725240 7.131022 2.061738 4.599374 4.827962 4.767868 5.644522 3.825175 6.442499 3.249563 3.382788 6.257008 2.160880 1.083346 4.609924 4.926566 5.373379 6.153611 6.077058 5.488446 7.622853 7.473799 6.383802 4.293470 6.576300 7.068587 5.324126 2.504349 4.477572 0.000000 6.838322 4.662101 7.421994 7.931749 5.680617 5.130012 2.425840 5.505210 4.619614 4.513849 3.232979 1.013865 3.224560 2.406689 5.720514 6.228032 4.819419 6.225582 5.900302 5.960043 5.125038 2.011929 2.046283 4.313224 3.738882 4.582663 5.803714 4.510015 7.203211 5.567459 7.080318 6.803196 5.912578 5.039663 6.651235 3.461684 5.256438 0.000000 10.621078 7.391453 10.706084 11.761883 7.239270 8.523539 7.302905 2.619643 2.595364 6.852243 6.012091 5.149257 3.371218 3.382825 9.128864 10.758231 7.801823 9.520268 10.824447 8.711860 7.353789 6.150859 3.753645 2.166384 2.170728 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4.514288 7.271121 8.173405 7.510501 1.787008 0.000000 10.968376 8.358822 11.461447 12.045096 8.968752 8.997257 6.590415 6.218120 2.096108 7.968693 6.711416 4.571071 4.964826 2.696848 9.691850 10.408800 8.642017 10.027909 10.012061 9.408892 8.372005 5.931186 3.961431 4.965854 2.722246 4.027337 7.308177 1.090497 11.364138 9.709393 10.920583 10.865334 9.923388 9.120250 9.875895 6.390360 8.026757 4.185800 4.521089 7.496196 8.185037 7.302325 1.786944 1.789234 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.456,-.0327,-.0821;1.1472,1.2212,-.8408;4.5438,1.3276,-.6458;5.5831,-.4867,.7598;.8957,2.629,-.5316;2.0016,.8778,-1.9699;.3738,-1.5987,-1.3315;-3.9409,2.6332,.4746;-6.2801,-1.4128,.2954;.6922,.3343,1.5602;-.3766,.5605,-1.089;-1.8339,-1.267,-.9215;-2.8757,.7124,-.2372;-4.0514,-1.3564,-.3274;2.9723,-.126,.9825;4.1984,-1.2623,-1.3872;1.6982,.3788,.7065;3.1525,-.7448,2.2208;3.9477,-2.6551,-.8285;2.094,-.8105,3.1164;.8786,-.2468,2.7501;-.547,-.8189,-1.1214;-2.9722,-.5925,-.4763;-3.9822,1.3214,.2087;-5.1445,-.7232,.1145;-5.1749,.6395,.4071;-2.6871,3.3345,.2822;-6.2901,-2.8316,.0124;5.1233,-1.1968,-1.9666;3.37,-.8868,-1.9832;4.1168,-1.1627,2.477;4.7781,-2.9988,-.2103;3.842,-3.3397,-1.6729;3.0246,-2.6934,-.247;2.2124,-1.2872,4.0805;-1.1698,1.0877,-.6803;.0262,-.2605,3.4186;-1.9368,-2.2704,-1.0241;-6.067,1.1307,.7656;-1.9124,2.9154,.9254;-2.8967,4.3632,.5662;-2.3791,3.2877,-.763;-7.3062,-3.1516,.2326;-5.5819,-3.356,.6548;-6.0557,-3.0156,-1.0366; 0.3274953 0.0847023 0.0798723 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= 734 RedAO= T EigKep= 1.20D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.11D-07 NBFU= 733 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= 741 740 740 740 741 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.85263352819 -2140.85263352784 0.000000000352 -2140.85263353 2 2.134575845536e+03 -1.151165173894e+04 3.998351419705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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49.87312 49.89110 49.92080 49.92853 49.94300 49.97254 50.01593 189.29365 189.31954 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.589592 0.372479 -0.256260 -0.289985 -0.185789 -0.180078 -0.352329 -0.246913 -0.233549 0.192177 -0.412337 -0.405569 -0.282860 -0.206395 -0.222366 -0.525212 -0.533832 0.290381 -0.584420 -0.417265 0.007587 0.261143 -0.067912 0.521814 0.418273 -0.657169 -0.259893 -0.254268 0.273163 0.301442 0.215933 0.184689 0.193041 0.185889 0.197076 0.466318 0.197626 0.406497 0.177955 0.191578 0.188206 0.189722 0.188034 0.181790 0.181993 -0.00000 -10.1304 -8.9305 6.5756 15.0206 -197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349 -19.6962 5.0012 14.6950 -14.5944 9.2743 1.7349 -323.1380 -39.6589 71.0611 -79.6919 -179.3057 -36.3723 29.2520 -30.7183 6.6390 14.1061 -14466.8456 -2446.2920 -1447.7519 217.0266 -231.6029 42.9169 36.2077 101.4703 -64.5005 -2347.9785 -2423.4393 -697.8944 110.6901 14.8960 -80.2164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-01T00:00:00.000 0 Wavefunction rimsulfuron CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2140.8526335 RMSD=3.688e-10 Dipole=3.2843462,2.7929653,4.0416934 Quadrupole=-9.8318256,6.0194197,3.8124059,-7.2062893,-14.2876805,-3.3123304 PG=C01 [X(C14H17N5O7S2)] 0 -4.1648159567 0.5458503821 -1.4390655727 0 -0.8873860306 -0.9864809277 -1.3561673201 0 -4.1838093754 -0.7369459321 -2.1670708974 0 -5.4540579973 1.0390482711 -0.9101358145 0 -0.8492110776 -2.4363906314 -1.1632008544 0 -1.3349264894 -0.4458115966 -2.633004125 0 0.2119384557 1.7650154744 -1.2510522583 0 3.4478127649 -3.0674967724 1.1909988605 0 6.0369593594 0.6955159481 2.1959247578 0 -1.1065154769 -0.3867011697 1.1639118428 0 0.6867890193 -0.4767766053 -1.0694457666 0 2.162776345 1.155305031 -0.2638020352 0 2.7960689576 -0.9825109867 0.4435506401 0 4.1001393272 0.9437722959 0.9528169245 0 -3.0660123738 0.3740862043 0.0123845943 0 -3.4339540928 1.8577958146 -2.451989345 0 -1.8105791681 -0.2392280873 0.0569115349 0 -3.5610783134 0.8887208468 1.2118297393 0 -3.2560016183 3.1553380258 -1.6776727228 0 -2.817987334 0.7524872916 2.376477452 0 -1.5958577651 0.0959489133 2.3110364404 0 0.9645218548 0.8723828046 -0.8810898463 0 3.0598708279 0.320699676 0.4051724674 0 3.6676712183 -1.7489112087 1.1119812708 0 4.9583151943 0.155180992 1.6106477384 0 4.7947727514 -1.2240927756 1.729492102 0 2.2594087776 -3.6052765827 0.5591661589 0 6.2403900394 2.1250276252 2.104831674 0 -4.144781271 1.9496525051 -3.2777399307 0 -2.4964504747 1.4518028179 -2.8243242746 0 -4.5227043217 1.3839434451 1.227478642 0 -4.2046192494 3.528084032 -1.288731577 0 -2.8496353948 3.9011992715 -2.364302779 0 -2.5496360485 3.0367111279 -0.8538259511 0 -3.1830075524 1.1457835859 3.3160355967 0 1.2778760309 -1.1243171742 -0.5169048943 0 -0.9846692037 -0.0475972174 3.1939185848 0 2.3685385929 2.1464933666 -0.2078604705 0 5.4977889252 -1.8422170211 2.2674816636 0 1.3621072088 -3.1665246545 0.9971746883 0 2.2943880785 -4.6730783541 0.7627997642 0 2.2834668199 -3.4260555509 -0.5163961873 0 7.1652133412 2.3091522232 2.6473172501 0 5.4146798221 2.6608641842 2.5743219126 0 6.346207952 2.4323366338 1.0638957406 Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1648,.5458,-1.4391;-.8874,-.9865,-1.3562;-4.1838,-.7369,-2.1671;-5.4541,1.039,-.9101;-.8492,-2.4364,-1.1632;-1.3349,-.4458,-2.633;.2119,1.765,-1.2511;3.4478,-3.0675,1.191;6.037,.6955,2.1959;-1.1065,-.3867,1.1639;.6868,-.4768,-1.0694;2.1628,1.1553,-.2638;2.7961,-.9825,.4436;4.1001,.9438,.9528;-3.066,.3741,.0124;-3.434,1.8578,-2.452;-1.8106,-.2392,.0569;-3.5611,.8887,1.2118;-3.256,3.1553,-1.6777;-2.818,.7525,2.3765;-1.5959,.0959,2.311;.9645,.8724,-.8811;3.0599,.3207,.4052;3.6677,-1.7489,1.112;4.9583,.1552,1.6106;4.7948,-1.2241,1.7295;2.2594,-3.6053,.5592;6.2404,2.125,2.1048;-4.1448,1.9497,-3.2777;-2.4964,1.4518,-2.8243;-4.5227,1.3839,1.2275;-4.2046,3.5281,-1.2887;-2.8496,3.9012,-2.3643;-2.5496,3.0367,-.8538;-3.183,1.1458,3.316;1.2779,-1.1243,-.5169;-.9847,-.0476,3.1939;2.3685,2.1465,-.2079;5.4978,-1.8422,2.2675;1.3621,-3.1665,.9972;2.2944,-4.6731,.7628;2.2835,-3.4261,-.5164;7.1652,2.3092,2.6473;5.4147,2.6609,2.5743;6.3462,2.4323,1.0639; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum rimsulfuron CONF12 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 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 762 A 734 A 734 1172 762 112 112 3237.9177653478 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 -0.0578611707 PCM SMD-Coulomb. 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AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.456,-.0327,-.0821;1.1472,1.2212,-.8408;4.5438,1.3276,-.6458;5.5831,-.4867,.7598;.8957,2.629,-.5316;2.0016,.8778,-1.9699;.3738,-1.5987,-1.3315;-3.9409,2.6332,.4746;-6.2801,-1.4128,.2954;.6922,.3343,1.5602;-.3766,.5605,-1.089;-1.8339,-1.267,-.9215;-2.8757,.7124,-.2372;-4.0514,-1.3564,-.3274;2.9723,-.126,.9825;4.1984,-1.2623,-1.3872;1.6982,.3788,.7065;3.1525,-.7448,2.2208;3.9477,-2.6551,-.8285;2.094,-.8105,3.1164;.8786,-.2468,2.7501;-.547,-.8189,-1.1214;-2.9722,-.5925,-.4763;-3.9822,1.3214,.2087;-5.1445,-.7232,.1145;-5.1749,.6395,.4071;-2.6871,3.3345,.2822;-6.2901,-2.8316,.0124;5.1233,-1.1968,-1.9666;3.37,-.8868,-1.9832;4.1168,-1.1627,2.477;4.7781,-2.9988,-.2103;3.842,-3.3397,-1.6729;3.0246,-2.6934,-.247;2.2124,-1.2872,4.0805;-1.1698,1.0877,-.6803;.0262,-.2605,3.4186;-1.9368,-2.2704,-1.0241;-6.067,1.1307,.7656;-1.9124,2.9154,.9254;-2.8967,4.3632,.5662;-2.3791,3.2877,-.763;-7.3062,-3.1516,.2326;-5.5819,-3.356,.6548;-6.0557,-3.0156,-1.0366; 0.3274953 0.0847023 0.0798723 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= 734 RedAO= T EigKep= 1.20D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.11D-07 NBFU= 733 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= 741 740 740 740 741 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.85263352818 -2140.85263352793 0.000000000250 -2140.85263353 2 2.134575845537e+03 -1.151165173894e+04 3.998351419705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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 4.1145 301.33 0.0202 0.000 112 113 0.70418 -2140.70142725 2 Singlet-A 4.4187 280.59 0.0032 0.000 112 114 0.70437 3 Singlet-A 4.7342 261.89 0.0009 0.000 105 113 0.12932 108 113 -0.29572 109 113 0.56313 110 113 -0.23444 111 113 0.10326 4 Singlet-A 4.9858 248.67 0.2925 0.000 112 115 0.68400 5 Singlet-A 5.0315 246.42 0.0044 0.000 105 114 0.11740 108 114 -0.27380 109 114 0.57177 110 114 -0.22787 111 114 0.10220 6 Singlet-A 5.2054 238.18 0.0395 0.000 110 113 0.17713 111 113 0.48418 111 115 -0.20413 112 115 -0.11045 112 116 0.39645 7 Singlet-A 5.2485 236.23 0.0095 0.000 109 113 0.21490 110 113 0.57556 110 115 -0.18388 111 115 0.10123 112 116 -0.20905 8 Singlet-A 5.3127 233.37 0.0124 0.000 102 113 -0.16846 103 113 -0.11466 104 113 -0.10630 105 113 0.17903 106 113 -0.34273 107 113 -0.16690 107 114 0.15125 108 113 -0.14823 108 114 0.36755 109 114 0.16599 110 113 0.10047 111 114 -0.11423 9 Singlet-A 5.3225 232.94 0.1199 0.000 105 113 0.12434 109 113 -0.15754 111 113 0.46789 111 115 0.19934 112 116 -0.40081 10 Singlet-A 5.4598 227.09 0.0296 0.000 105 113 0.12423 106 113 0.36940 107 113 0.34849 108 113 -0.35230 109 113 -0.17554 PT25854S Fri Apr 1 20:48:40 2022 -89.10406 -89.07116 -19.17872 -19.17678 -19.15332 -19.15257 -19.13852 -19.13793 -19.12820 -14.37853 -14.37634 -14.35722 -14.33345 -14.32806 -10.34726 -10.31176 -10.29686 -10.29489 -10.28507 -10.25286 -10.24137 -10.22614 -10.22034 -10.21925 -10.21532 -10.21027 -10.18428 -10.17259 -8.16530 -8.13577 -6.12832 -6.12759 -6.12621 -6.09855 -6.09784 -6.09609 -1.16017 -1.13012 -1.10356 -1.09693 -1.09443 -1.04749 -1.02695 -1.02508 -0.99844 -0.96328 -0.93839 -0.90935 -0.85520 -0.82348 -0.81007 -0.80634 -0.74735 -0.73728 -0.71295 -0.70443 -0.69592 -0.67386 -0.66781 -0.64211 -0.62677 -0.61227 -0.58984 -0.58499 -0.57094 -0.55368 -0.53917 -0.52982 -0.52593 -0.51952 -0.50995 -0.50495 -0.50233 -0.50156 -0.49234 -0.48367 -0.48291 -0.47894 -0.47803 -0.47042 -0.46157 -0.44572 -0.44166 -0.44033 -0.43250 -0.42823 -0.42222 -0.41727 -0.39270 -0.39089 -0.38148 -0.37739 -0.37549 -0.36971 -0.36697 -0.36669 -0.36431 -0.35568 -0.35088 -0.34528 -0.34315 -0.33331 -0.32948 -0.32388 -0.31940 -0.31341 -0.30830 -0.30413 -0.30039 -0.29629 -0.29331 -0.25073 -0.08239 -0.07203 -0.04787 -0.02795 -0.00800 0.00023 0.00689 0.01295 0.01691 0.02104 0.02214 0.02376 0.03205 0.03268 0.03505 0.03894 0.04254 0.04364 0.04663 0.04678 0.05340 0.05425 0.05565 0.06000 0.06248 0.06337 0.06709 0.06819 0.06895 0.07452 0.07678 0.08039 0.08108 0.08195 0.08807 0.09173 0.09344 0.09883 0.10099 0.10277 0.10876 0.11115 0.11418 0.11803 0.11998 0.12155 0.12378 0.12729 0.13055 0.13184 0.13836 0.14139 0.14348 0.14408 0.14625 0.14815 0.15281 0.15628 0.15772 0.15944 0.16114 0.16452 0.16629 0.16865 0.17080 0.17469 0.17837 0.18007 0.18324 0.18694 0.18851 0.19328 0.19631 0.19980 0.20139 0.20281 0.20634 0.20966 0.21087 0.21268 0.21653 0.22049 0.22596 0.22692 0.22913 0.23131 0.23207 0.23628 0.23644 0.23985 0.24410 0.24575 0.24714 0.24869 0.25238 0.25455 0.25795 0.26126 0.26308 0.26888 0.26957 0.27036 0.27380 0.27444 0.27735 0.28008 0.28277 0.28919 0.29008 0.29221 0.29565 0.29771 0.30076 0.30181 0.30567 0.30628 0.30886 0.31045 0.31396 0.31601 0.32025 0.32189 0.32458 0.32890 0.33089 0.33679 0.33850 0.34110 0.34554 0.34675 0.34958 0.35139 0.35334 0.35775 0.36037 0.36586 0.36696 0.37243 0.37769 0.37798 0.37807 0.38486 0.38896 0.39331 0.39402 0.40251 0.40388 0.40876 0.41684 0.42071 0.42304 0.43009 0.43579 0.43888 0.44387 0.44539 0.44834 0.45192 0.45780 0.46153 0.46679 0.47076 0.47574 0.48011 0.49014 0.49227 0.50116 0.50732 0.51101 0.51779 0.52207 0.52457 0.53671 0.54138 0.55102 0.55576 0.56464 0.56752 0.57028 0.57239 0.57639 0.58850 0.59015 0.59507 0.60078 0.60407 0.60743 0.62325 0.63000 0.63327 0.63607 0.64493 0.65191 0.65613 0.66060 0.66389 0.66569 0.67048 0.67390 0.67718 0.68067 0.69098 0.69854 0.70300 0.71224 0.71384 0.72256 0.72838 0.73418 0.74006 0.74106 0.74573 0.74990 0.76021 0.76310 0.76783 0.77175 0.77626 0.78307 0.78443 0.78808 0.80852 0.81293 0.81669 0.82399 0.83024 0.84078 0.84922 0.85496 0.86313 0.86694 0.87925 0.88820 0.89121 0.89302 0.90358 0.91062 0.91713 0.92322 0.92631 0.93146 0.93693 0.94626 0.94721 0.95546 0.96237 0.96495 0.97072 0.97865 0.98731 0.98988 1.00080 1.00808 1.01576 1.01775 1.02008 1.02556 1.03154 1.03505 1.04050 1.04533 1.05050 1.05459 1.06154 1.06637 1.07568 1.07768 1.08733 1.09378 1.09867 1.10829 1.11622 1.13371 1.13702 1.14332 1.14656 1.15735 1.16097 1.16571 1.17277 1.17308 1.17944 1.18471 1.19602 1.19739 1.20381 1.20394 1.21741 1.22131 1.22984 1.23203 1.23857 1.24169 1.25811 1.26666 1.27027 1.27048 1.28423 1.28558 1.29289 1.30704 1.31566 1.32371 1.33084 1.33779 1.34147 1.34527 1.35778 1.37254 1.38418 1.39256 1.42661 1.43393 1.43484 1.44853 1.45072 1.45573 1.47928 1.49040 1.50249 1.51995 1.52546 1.53268 1.53669 1.54076 1.54658 1.55166 1.56269 1.56455 1.57335 1.58984 1.59319 1.59449 1.60337 1.60938 1.61839 1.62000 1.62767 1.63259 1.64468 1.65664 1.66221 1.67083 1.67418 1.67855 1.68431 1.69210 1.69710 1.69730 1.70468 1.70909 1.71850 1.72201 1.73746 1.74297 1.74823 1.75805 1.76427 1.77047 1.77225 1.79900 1.80350 1.80870 1.81287 1.82262 1.82866 1.83228 1.85169 1.86415 1.87956 1.89947 1.90212 1.91340 1.91834 1.92118 1.92645 1.92920 1.93791 1.94387 1.96313 1.96735 1.98132 1.98534 1.99214 1.99580 2.01680 2.01998 2.02676 2.04901 2.05646 2.07063 2.08362 2.09576 2.09981 2.10918 2.11729 2.12059 2.12917 2.13354 2.15056 2.15682 2.16555 2.18330 2.19619 2.19926 2.20899 2.21256 2.22271 2.24052 2.29556 2.29717 2.31099 2.32917 2.34370 2.35892 2.37256 2.37791 2.39814 2.42371 2.42815 2.43904 2.44850 2.46762 2.47851 2.49455 2.49598 2.50769 2.51330 2.51714 2.52367 2.53532 2.53738 2.54219 2.54703 2.55271 2.55864 2.56610 2.58351 2.60151 2.61294 2.62927 2.65498 2.66461 2.66707 2.67754 2.68133 2.68873 2.70343 2.70834 2.72388 2.73916 2.74549 2.74805 2.75065 2.75571 2.76263 2.77150 2.77171 2.77890 2.79068 2.80028 2.80661 2.81417 2.82024 2.82480 2.82918 2.83294 2.83744 2.84002 2.84338 2.85011 2.85137 2.85667 2.86220 2.87411 2.87927 2.88553 2.88786 2.90396 2.91627 2.92104 2.93370 2.93978 2.95225 2.96151 2.96929 2.97473 2.97884 2.99543 3.00826 3.02492 3.03082 3.03723 3.03976 3.05551 3.06001 3.07111 3.09006 3.10989 3.11735 3.13688 3.14725 3.18739 3.19823 3.21698 3.22912 3.23303 3.24325 3.28000 3.30222 3.33901 3.34201 3.34400 3.37275 3.38458 3.39108 3.41711 3.46700 3.48413 3.49334 3.50639 3.52793 3.53926 3.56275 3.58212 3.59888 3.60177 3.69032 3.70027 3.73391 3.75046 3.78332 3.78447 3.79141 3.79211 3.81717 3.81896 3.83294 3.89101 3.90467 3.92494 3.94525 3.95725 3.96984 3.98317 4.01286 4.02314 4.04738 4.06606 4.07277 4.17245 4.18319 4.28841 4.35098 4.37137 4.42686 4.50348 4.59246 4.68337 4.74489 4.95575 4.99519 5.01025 5.02793 5.04199 5.06015 5.07347 5.08576 5.10129 5.10799 5.11868 5.14578 5.15187 5.16364 5.19855 5.21103 5.26670 5.28379 5.30991 5.32736 5.35754 5.38917 5.75974 5.82546 5.83104 8.17170 8.20134 17.35233 17.39195 17.40807 17.45993 17.52659 17.55527 23.59907 23.72009 23.83704 23.86098 23.88800 23.89607 23.91877 23.92578 23.92902 23.98022 23.99270 24.02709 24.10178 24.11743 35.52835 35.59660 35.63725 35.68612 35.72880 49.87312 49.89110 49.92080 49.92853 49.94300 49.97254 50.01593 189.29365 189.31954 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.589592 0.372479 -0.256260 -0.289985 -0.185789 -0.180078 -0.352329 -0.246913 -0.233549 0.192177 -0.412337 -0.405569 -0.282860 -0.206395 -0.222366 -0.525212 -0.533832 0.290381 -0.584420 -0.417265 0.007587 0.261143 -0.067912 0.521814 0.418273 -0.657169 -0.259893 -0.254268 0.273163 0.301442 0.215933 0.184689 0.193041 0.185889 0.197076 0.466318 0.197626 0.406497 0.177955 0.191578 0.188206 0.189722 0.188034 0.181790 0.181993 -0.00000 -10.1304 -8.9305 6.5756 15.0206 -197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349 -19.6962 5.0012 14.6950 -14.5944 9.2743 1.7349 -323.1380 -39.6589 71.0611 -79.6919 -179.3057 -36.3723 29.2520 -30.7183 6.6390 14.1061 -14466.8456 -2446.2920 -1447.7519 217.0266 -231.6029 42.9169 36.2077 101.4703 -64.5005 -2347.9785 -2423.4393 -697.8944 110.6901 14.8960 -80.2164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-01T00:00:00.000 0 Electronicspectrum rimsulfuron CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2140.8526335 RMSD=3.081e-10 PG=C01 [X(C14H17N5O7S2)] 0 -4.1648159567 0.5458503821 -1.4390655727 0 -0.8873860306 -0.9864809277 -1.3561673201 0 -4.1838093754 -0.7369459321 -2.1670708974 0 -5.4540579973 1.0390482711 -0.9101358145 0 -0.8492110776 -2.4363906314 -1.1632008544 0 -1.3349264894 -0.4458115966 -2.633004125 0 0.2119384557 1.7650154744 -1.2510522583 0 3.4478127649 -3.0674967724 1.1909988605 0 6.0369593594 0.6955159481 2.1959247578 0 -1.1065154769 -0.3867011697 1.1639118428 0 0.6867890193 -0.4767766053 -1.0694457666 0 2.162776345 1.155305031 -0.2638020352 0 2.7960689576 -0.9825109867 0.4435506401 0 4.1001393272 0.9437722959 0.9528169245 0 -3.0660123738 0.3740862043 0.0123845943 0 -3.4339540928 1.8577958146 -2.451989345 0 -1.8105791681 -0.2392280873 0.0569115349 0 -3.5610783134 0.8887208468 1.2118297393 0 -3.2560016183 3.1553380258 -1.6776727228 0 -2.817987334 0.7524872916 2.376477452 0 -1.5958577651 0.0959489133 2.3110364404 0 0.9645218548 0.8723828046 -0.8810898463 0 3.0598708279 0.320699676 0.4051724674 0 3.6676712183 -1.7489112087 1.1119812708 0 4.9583151943 0.155180992 1.6106477384 0 4.7947727514 -1.2240927756 1.729492102 0 2.2594087776 -3.6052765827 0.5591661589 0 6.2403900394 2.1250276252 2.104831674 0 -4.144781271 1.9496525051 -3.2777399307 0 -2.4964504747 1.4518028179 -2.8243242746 0 -4.5227043217 1.3839434451 1.227478642 0 -4.2046192494 3.528084032 -1.288731577 0 -2.8496353948 3.9011992715 -2.364302779 0 -2.5496360485 3.0367111279 -0.8538259511 0 -3.1830075524 1.1457835859 3.3160355967 0 1.2778760309 -1.1243171742 -0.5169048943 0 -0.9846692037 -0.0475972174 3.1939185848 0 2.3685385929 2.1464933666 -0.2078604705 0 5.4977889252 -1.8422170211 2.2674816636 0 1.3621072088 -3.1665246545 0.9971746883 0 2.2943880785 -4.6730783541 0.7627997642 0 2.2834668199 -3.4260555509 -0.5163961873 0 7.1652133412 2.3091522232 2.6473172501 0 5.4146798221 2.6608641842 2.5743219126 0 6.346207952 2.4323366338 1.0638957406 Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1648,.5458,-1.4391;-.8874,-.9865,-1.3562;-4.1838,-.7369,-2.1671;-5.4541,1.039,-.9101;-.8492,-2.4364,-1.1632;-1.3349,-.4458,-2.633;.2119,1.765,-1.2511;3.4478,-3.0675,1.191;6.037,.6955,2.1959;-1.1065,-.3867,1.1639;.6868,-.4768,-1.0694;2.1628,1.1553,-.2638;2.7961,-.9825,.4436;4.1001,.9438,.9528;-3.066,.3741,.0124;-3.434,1.8578,-2.452;-1.8106,-.2392,.0569;-3.5611,.8887,1.2118;-3.256,3.1553,-1.6777;-2.818,.7525,2.3765;-1.5959,.0959,2.311;.9645,.8724,-.8811;3.0599,.3207,.4052;3.6677,-1.7489,1.112;4.9583,.1552,1.6106;4.7948,-1.2241,1.7295;2.2594,-3.6053,.5592;6.2404,2.125,2.1048;-4.1448,1.9497,-3.2777;-2.4964,1.4518,-2.8243;-4.5227,1.3839,1.2275;-4.2046,3.5281,-1.2887;-2.8496,3.9012,-2.3643;-2.5496,3.0367,-.8538;-3.183,1.1458,3.316;1.2779,-1.1243,-.5169;-.9847,-.0476,3.1939;2.3685,2.1465,-.2079;5.4978,-1.8422,2.2675;1.3621,-3.1665,.9972;2.2944,-4.6731,.7628;2.2835,-3.4261,-.5164;7.1652,2.3092,2.6473;5.4147,2.6609,2.5743;6.3462,2.4323,1.0639; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point rimsulfuron CONF12 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 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1429 A 1261 A 1261 1839 1429 112 112 3237.9177653478 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 -0.0578611707 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.618903 0.000000 1.475100 3.403857 0.000000 1.478227 5.015596 2.519439 0.000000 4.468008 1.463192 3.874973 5.774715 0.000000 3.227562 1.457027 2.901377 4.705351 2.521636 0.000000 4.547273 2.964843 5.140185 5.722479 4.334232 3.031557 0.000000 8.827550 5.441749 8.657353 10.026055 4.940138 6.661143 6.307747 0.000000 10.831056 7.961974 11.204990 11.908363 8.277192 8.886275 6.852470 4.676946 0.000000 4.122905 2.599722 4.548390 5.023501 3.111734 3.804239 3.492887 5.284818 7.298320 0.000000 4.971967 1.679296 4.999520 6.327172 2.491621 2.555975 2.298716 4.409614 6.376616 2.865648 0.000000 6.464604 3.883812 6.890733 7.645092 4.772972 4.517811 2.269841 4.647561 4.612045 3.886440 2.343350 0.000000 7.371163 4.099615 7.456162 8.601381 4.240694 5.178644 4.135010 2.308812 4.048452 4.012988 2.644615 2.339159 0.000000 8.613300 5.825178 9.010123 9.734596 6.356029 6.658002 4.544182 4.070938 2.314783 5.378101 4.214079 2.297451 2.381285 0.000000 1.828546 2.910411 2.689589 2.644992 3.767624 3.266033 3.778349 7.460800 9.366710 2.396756 3.997229 5.294036 6.032434 7.250013 0.000000 1.811456 3.971869 2.715906 2.669921 5.175124 3.121745 3.839712 9.213500 10.613774 4.850719 4.933779 6.050211 7.434022 8.318095 2.899985 0.000000 2.897711 1.845932 3.290295 3.980466 2.690804 2.739447 3.133423 6.077495 8.187367 1.320191 2.749901 4.223166 4.682218 6.094155 1.397945 3.650677 0.000000 2.740311 4.154470 3.800994 2.847579 4.904219 4.638909 4.590135 8.048394 9.650290 2.766564 5.011305 5.917015 6.671213 7.665792 1.395925 3.791944 2.381250 0.000000 2.773500 4.782088 4.031155 3.146307 6.109399 4.191833 3.760533 9.586140 10.364102 5.024036 5.395164 5.946622 7.632099 8.119317 3.260023 1.521463 4.076899 3.685085 0.000000 4.051545 4.547952 4.972697 4.222891 5.155031 5.360065 4.833698 7.433565 8.856970 2.386881 5.066452 5.651667 6.185794 7.065683 2.406998 4.991514 2.716387 1.388218 4.733041 0.000000 4.567847 3.888698 5.238764 5.113814 4.363548 4.980475 4.329248 6.058093 7.657195 1.337274 4.118999 4.677538 4.892811 5.916751 2.742720 5.400844 2.289002 2.387223 5.293934 1.388858 0.000000 5.169919 2.666578 5.545178 6.420809 3.783807 3.177153 1.224764 5.097346 5.935396 3.171202 1.390268 1.377281 2.924016 3.633236 4.158341 4.773401 3.133163 4.986144 4.864077 4.993345 4.165101 0.000000 7.459759 4.515736 7.759250 8.644828 5.034110 5.397435 3.597200 3.499700 3.494329 4.293585 2.905509 1.396020 1.330196 1.330523 6.138695 7.259187 4.914884 6.694050 7.229361 6.214636 5.035736 2.519784 0.000000 8.551118 5.236564 8.568664 9.750263 5.104048 6.383492 5.465684 1.339123 3.572630 4.964995 3.906739 3.548515 1.339350 2.731832 7.145539 8.726013 5.779580 7.695576 8.931465 7.065388 5.704908 4.260344 2.269865 0.000000 9.627300 6.654142 9.932044 10.749562 6.938144 7.614110 5.771394 3.583765 1.340889 6.105357 5.082146 3.511246 2.707724 1.338314 8.184876 9.478085 6.956119 8.560210 9.342858 7.836718 6.591755 4.761672 2.254919 2.353720 0.000000 9.666783 6.470292 9.799768 10.822568 6.456926 7.563750 6.230633 2.345723 2.333556 5.987179 5.026735 4.069663 2.388896 2.405281 8.203327 9.731124 6.884632 8.634362 9.777687 7.891741 6.551402 5.087354 2.673965 1.388205 1.394011 0.000000 7.905406 4.519835 7.561399 9.122838 3.741171 5.752514 6.025700 1.449387 5.953628 4.696210 3.861738 4.832158 2.679603 4.923118 6.670413 8.445508 5.305407 7.382415 9.007170 6.933446 5.624162 4.878576 4.009706 2.394765 4.746657 3.669846 0.000000 11.105013 8.512649 11.623424 12.125572 9.041516 9.297404 6.908965 5.966229 1.446785 7.821198 6.905643 4.814325 4.927474 2.702439 9.698106 10.697148 8.637233 9.919410 10.273769 9.165798 8.097312 6.190285 4.032387 4.755211 2.401714 3.667056 7.146585 0.000000 2.313393 4.787896 2.907391 2.854637 5.879578 3.748228 4.808592 10.138486 11.627627 5.866675 5.840222 7.035630 8.403629 9.321380 3.804086 1.093424 4.621645 4.650002 2.191762 5.929904 6.416202 5.745382 8.253747 9.694506 10.487270 10.726633 9.305522 11.698488 0.000000 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4.514288 7.271121 8.173405 7.510501 1.787008 0.000000 10.968376 8.358822 11.461447 12.045096 8.968752 8.997257 6.590415 6.218120 2.096108 7.968693 6.711416 4.571071 4.964826 2.696848 9.691850 10.408800 8.642017 10.027909 10.012061 9.408892 8.372005 5.931186 3.961431 4.965854 2.722246 4.027337 7.308177 1.090497 11.364138 9.709393 10.920583 10.865334 9.923388 9.120250 9.875895 6.390360 8.026757 4.185800 4.521089 7.496196 8.185037 7.302325 1.786944 1.789234 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.456,-.0327,-.0821;1.1472,1.2212,-.8408;4.5438,1.3276,-.6458;5.5831,-.4867,.7598;.8957,2.629,-.5316;2.0016,.8778,-1.9699;.3738,-1.5987,-1.3315;-3.9409,2.6332,.4746;-6.2801,-1.4128,.2954;.6922,.3343,1.5602;-.3766,.5605,-1.089;-1.8339,-1.267,-.9215;-2.8757,.7124,-.2372;-4.0514,-1.3564,-.3274;2.9723,-.126,.9825;4.1984,-1.2623,-1.3872;1.6982,.3788,.7065;3.1525,-.7448,2.2208;3.9477,-2.6551,-.8285;2.094,-.8105,3.1164;.8786,-.2468,2.7501;-.547,-.8189,-1.1214;-2.9722,-.5925,-.4763;-3.9822,1.3214,.2087;-5.1445,-.7232,.1145;-5.1749,.6395,.4071;-2.6871,3.3345,.2822;-6.2901,-2.8316,.0124;5.1233,-1.1968,-1.9666;3.37,-.8868,-1.9832;4.1168,-1.1627,2.477;4.7781,-2.9988,-.2103;3.842,-3.3397,-1.6729;3.0246,-2.6934,-.247;2.2124,-1.2872,4.0805;-1.1698,1.0877,-.6803;.0262,-.2605,3.4186;-1.9368,-2.2704,-1.0241;-6.067,1.1307,.7656;-1.9124,2.9154,.9254;-2.8967,4.3632,.5662;-2.3791,3.2877,-.763;-7.3062,-3.1516,.2326;-5.5819,-3.356,.6548;-6.0557,-3.0156,-1.0366; 0.3274953 0.0847023 0.0798723 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= 1261 RedAO= T EigKep= 3.09D-06 NBF= 1261 NBsUse= 1258 1.00D-06 EigRej= 9.63D-07 NBFU= 1258 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= 1371 1364 1364 1370 1371 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.85785809601 -2141.03775893547 -0.179900839465 -2141.03158858903 0.006170346446 -2141.04236036829 -0.010771779263 -2141.04260139225 -0.000241023957 -2141.04262790634 -0.000026514089 -2141.04263100583 -0.000003099491 -2141.04263130512 -0.000000299291 -2141.04263133970 -0.000000034578 -2141.04263134150 -0.000000001808 -2141.04263134267 -0.000000001168 -2141.04263134216 0.000000000514 -2141.04263134 12 2.133866056470e+03 -1.151260101305e+04 3.999820485075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320512504 LenY= 11318469034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.86331 1.86562 1.87337 1.88889 1.89849 1.90415 1.91284 1.91420 1.92396 1.93035 1.93610 1.94318 1.94788 1.95765 1.96665 1.96979 1.98140 1.98399 1.98822 1.99678 2.00178 2.00813 2.01764 2.01991 2.02510 2.03362 2.03831 2.04932 2.05205 2.05946 2.06791 2.07693 2.08417 2.08565 2.09292 2.09538 2.09981 2.10783 2.11381 2.11825 2.12738 2.13248 2.13874 2.15469 2.16137 2.16574 2.16980 2.17314 2.18112 2.18563 2.18995 2.19999 2.20813 2.21257 2.22309 2.22960 2.24366 2.24538 2.25602 2.26406 2.26959 2.27797 2.29528 2.29939 2.30791 2.32046 2.32664 2.33744 2.35035 2.36270 2.37090 2.38487 2.38967 2.40029 2.41346 2.41483 2.43248 2.43854 2.44378 2.45091 2.45733 2.47408 2.48379 2.49739 2.51414 2.52296 2.52421 2.53314 2.54390 2.55867 2.56925 2.57464 2.58694 2.59131 2.59490 2.61995 2.62215 2.63179 2.64951 2.65926 2.66910 2.68134 2.69526 2.70320 2.71411 2.73785 2.74471 2.74999 2.75856 2.76464 2.77499 2.78583 2.79796 2.80615 2.81367 2.82046 2.83070 2.83147 2.84508 2.85470 2.85911 2.86471 2.87472 2.88239 2.88489 2.89727 2.90440 2.90645 2.91237 2.91688 2.92099 2.92867 2.93177 2.93494 2.93915 2.94659 2.95725 2.96125 2.96772 2.97300 2.97965 2.98524 2.98845 2.99794 3.00743 3.00933 3.01354 3.02373 3.02756 3.03493 3.04332 3.04414 3.04922 3.05158 3.06936 3.07711 3.08559 3.09540 3.10107 3.11205 3.11994 3.12531 3.13621 3.16032 3.16561 3.17902 3.18380 3.19428 3.20297 3.20703 3.22179 3.22461 3.23449 3.24324 3.24945 3.25241 3.26167 3.26893 3.27683 3.29324 3.29842 3.30367 3.30527 3.30882 3.31524 3.32640 3.32698 3.33709 3.34162 3.35061 3.35455 3.36038 3.36486 3.36808 3.37881 3.38464 3.39345 3.39855 3.41589 3.42298 3.42917 3.43535 3.43699 3.44845 3.44959 3.45994 3.47867 3.48956 3.49305 3.50112 3.50712 3.51041 3.52914 3.53279 3.54137 3.54487 3.54786 3.55382 3.55792 3.56212 3.57013 3.57334 3.57732 3.59405 3.59537 3.60184 3.60751 3.61065 3.61455 3.62416 3.62786 3.63619 3.64129 3.64404 3.64959 3.66248 3.66807 3.67201 3.67614 3.68234 3.69226 3.69854 3.70134 3.70634 3.71119 3.72308 3.73170 3.73780 3.74165 3.75014 3.75323 3.76335 3.76901 3.77352 3.78589 3.78749 3.80352 3.81287 3.81592 3.82605 3.82849 3.84136 3.84631 3.85014 3.85910 3.86808 3.88092 3.88530 3.90532 3.90963 3.92337 3.93970 3.94517 3.95215 3.95770 3.96292 3.97559 3.98986 4.00365 4.01000 4.02268 4.06169 4.07330 4.07749 4.08085 4.08623 4.08943 4.10669 4.12604 4.14494 4.14917 4.16258 4.16859 4.17740 4.17932 4.18652 4.20883 4.21200 4.22602 4.22638 4.22908 4.23948 4.24208 4.25036 4.26176 4.26615 4.28285 4.28728 4.29639 4.30246 4.31436 4.33179 4.33679 4.34177 4.34750 4.35132 4.35833 4.35914 4.36720 4.38574 4.39262 4.39489 4.40549 4.40620 4.41332 4.42448 4.42811 4.45150 4.45419 4.47282 4.47402 4.47979 4.48401 4.49221 4.49656 4.50375 4.51305 4.51894 4.52045 4.53197 4.54670 4.55252 4.55782 4.57033 4.58100 4.59765 4.61177 4.61583 4.62519 4.64325 4.64478 4.64970 4.65628 4.66170 4.67501 4.68520 4.68967 4.69870 4.70340 4.71243 4.71914 4.73507 4.74259 4.75154 4.77096 4.77475 4.80755 4.81864 4.87657 4.88069 4.89287 4.93447 4.95021 4.95984 4.96780 4.97626 5.00066 5.00741 5.03019 5.03400 5.03776 5.03878 5.04174 5.05141 5.05866 5.06764 5.07688 5.09443 5.09660 5.10648 5.10978 5.12169 5.13058 5.14062 5.14401 5.15797 5.16237 5.18717 5.20281 5.21448 5.21780 5.22557 5.23394 5.24580 5.25638 5.25938 5.26556 5.26961 5.27978 5.29122 5.29701 5.31776 5.32845 5.34313 5.34526 5.36299 5.36424 5.37297 5.38329 5.39397 5.40453 5.42161 5.43012 5.44242 5.46238 5.48161 5.49564 5.51310 5.53030 5.53756 5.55599 5.57809 5.58374 5.61515 5.63275 5.65500 5.66024 5.66543 5.67025 5.67812 5.67887 5.68443 5.70679 5.71798 5.73533 5.75335 5.76971 5.78125 5.79532 5.79701 5.79881 5.82363 5.82813 5.84543 5.84914 5.85020 5.86458 5.88586 5.89601 5.90579 5.92621 5.92896 5.94011 5.94264 5.95550 5.97695 5.98032 5.99339 6.07620 6.11399 6.13228 6.19352 6.25780 6.29053 6.33234 6.35018 6.35283 6.38127 6.47211 6.53291 6.55905 6.63120 6.66227 6.68321 6.85481 6.86932 6.87060 6.93373 7.00790 7.07533 7.10560 7.14109 7.14741 7.17314 7.17587 7.19289 7.20077 7.23060 7.26137 7.26688 7.27334 7.28664 7.29811 7.30820 7.31884 7.33815 7.34057 7.34976 7.35072 7.37537 7.38778 7.39118 7.40246 7.40965 7.43521 7.45084 7.45512 7.47504 7.49579 7.51262 7.53412 7.55335 7.56119 7.61211 7.64316 7.65145 7.68234 7.68679 7.75565 7.76997 7.81988 7.83331 7.84609 7.85366 7.88101 7.92760 7.94467 7.94599 7.94983 7.96970 8.00386 8.01519 8.03404 8.07284 8.10369 8.13798 8.14392 8.15247 8.17983 8.19786 8.22071 8.27149 8.28282 8.33424 8.35664 8.43731 8.47760 8.54248 8.61649 8.76026 9.11096 9.16288 10.32005 10.33003 10.39198 10.41510 10.44280 10.46707 10.53114 10.56074 10.58210 10.65845 10.66979 10.70750 10.71326 10.73297 10.76047 10.94812 10.98185 11.09850 11.11958 11.16897 11.28366 11.46358 11.48021 11.51326 11.70673 14.33278 14.34252 14.34674 14.35410 14.37687 14.40013 14.40407 14.40960 14.41228 14.41954 14.43060 14.44251 14.44767 14.46311 14.46704 14.47180 14.47901 14.48209 14.49140 14.49816 14.51308 14.52290 14.53204 14.53589 14.65395 14.66454 14.67999 14.76082 14.77882 14.86215 15.00327 15.02190 15.07368 15.10318 15.10995 17.86158 17.90359 17.96380 18.00522 18.15943 18.22836 24.18326 24.20768 24.30052 24.30087 24.46185 24.61559 24.86003 25.16068 25.17912 25.22648 25.23210 25.36224 25.59964 25.66141 35.94178 36.15201 36.31700 36.33204 36.40779 50.06475 50.07825 50.18180 50.18702 50.25889 50.26805 50.46694 190.08693 190.20866 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.752430 0.732512 -0.669482 -0.584868 -0.511745 -0.467983 -0.820017 -0.727213 -0.692914 -1.025973 -0.610885 -0.990732 -1.090505 -1.097238 0.726858 -0.395851 0.224794 0.010888 -0.387576 -0.209252 0.153704 1.397506 1.467538 0.995481 0.918997 -0.318827 -0.180687 -0.107750 0.195403 0.242258 0.184891 0.174827 0.167327 0.191832 0.173951 0.461788 0.180171 0.281814 0.164004 0.213018 0.165033 0.193434 0.161856 0.178084 0.179098 -0.00000 -10.0812 -8.4761 6.4020 14.6444 -193.1274 -170.8786 -161.6889 -14.3589 8.8581 1.5422 -17.8958 4.3530 13.5428 -14.3589 8.8581 1.5422 -318.9855 -33.3243 67.0909 -77.0972 -172.8114 -33.1033 30.2452 -28.9893 6.4575 12.7843 -14242.0456 -2437.5199 -1447.0235 211.6130 -227.0394 39.4019 33.6585 95.7143 -64.1594 -2333.2423 -2406.7889 -696.1956 102.9333 11.9043 -76.9343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-01T00:00:00.000 0 Single Point rimsulfuron CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2141.0426313 RMSD=3.569e-09 Dipole=3.2726425,2.624677,3.9492377 Quadrupole=-8.858809,5.4976201,3.3611889,-7.3051805,-13.398053,-3.1966273 PG=C01 [X(C14H17N5O7S2)] 0 -4.1648159567 0.5458503821 -1.4390655727 0 -0.8873860306 -0.9864809277 -1.3561673201 0 -4.1838093754 -0.7369459321 -2.1670708974 0 -5.4540579973 1.0390482711 -0.9101358145 0 -0.8492110776 -2.4363906314 -1.1632008544 0 -1.3349264894 -0.4458115966 -2.633004125 0 0.2119384557 1.7650154744 -1.2510522583 0 3.4478127649 -3.0674967724 1.1909988605 0 6.0369593594 0.6955159481 2.1959247578 0 -1.1065154769 -0.3867011697 1.1639118428 0 0.6867890193 -0.4767766053 -1.0694457666 0 2.162776345 1.155305031 -0.2638020352 0 2.7960689576 -0.9825109867 0.4435506401 0 4.1001393272 0.9437722959 0.9528169245 0 -3.0660123738 0.3740862043 0.0123845943 0 -3.4339540928 1.8577958146 -2.451989345 0 -1.8105791681 -0.2392280873 0.0569115349 0 -3.5610783134 0.8887208468 1.2118297393 0 -3.2560016183 3.1553380258 -1.6776727228 0 -2.817987334 0.7524872916 2.376477452 0 -1.5958577651 0.0959489133 2.3110364404 0 0.9645218548 0.8723828046 -0.8810898463 0 3.0598708279 0.320699676 0.4051724674 0 3.6676712183 -1.7489112087 1.1119812708 0 4.9583151943 0.155180992 1.6106477384 0 4.7947727514 -1.2240927756 1.729492102 0 2.2594087776 -3.6052765827 0.5591661589 0 6.2403900394 2.1250276252 2.104831674 0 -4.144781271 1.9496525051 -3.2777399307 0 -2.4964504747 1.4518028179 -2.8243242746 0 -4.5227043217 1.3839434451 1.227478642 0 -4.2046192494 3.528084032 -1.288731577 0 -2.8496353948 3.9011992715 -2.364302779 0 -2.5496360485 3.0367111279 -0.8538259511 0 -3.1830075524 1.1457835859 3.3160355967 0 1.2778760309 -1.1243171742 -0.5169048943 0 -0.9846692037 -0.0475972174 3.1939185848 0 2.3685385929 2.1464933666 -0.2078604705 0 5.4977889252 -1.8422170211 2.2674816636 0 1.3621072088 -3.1665246545 0.9971746883 0 2.2943880785 -4.6730783541 0.7627997642 0 2.2834668199 -3.4260555509 -0.5163961873 0 7.1652133412 2.3091522232 2.6473172501 0 5.4146798221 2.6608641842 2.5743219126 0 6.346207952 2.4323366338 1.0638957406