Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization sulfometuron-methyl CONF187 octanol EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 95 95 654 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H16N4O5S)] C1[X(C15H16N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 348.2492999999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.569,.2991,1.5201;-2.1534,1.2613,2.4261;-1.4206,-1.0842,1.9325;-1.9901,-3.0065,-.5862;-.5715,2.8964,.5084;-.1951,-1.6854,-.784;-.0306,.7706,1.1144;1.5429,2.1843,.1684;3.6687,1.7597,-.5342;2.4013,.0453,.479;-2.4776,.3297,-.0029;-2.3722,-.7332,-.9003;-3.3451,1.3849,-.2358;-3.1631,-.7221,-2.0405;-4.1112,1.3915,-1.3916;-4.0213,.3401,-2.2886;.2488,2.0079,.5971;-1.3861,-1.8458,-.7315;2.5763,1.2774,.0426;4.6765,.9139,-.7017;3.4016,-.822,.3051;4.578,-.416,-.2944;5.9192,1.4279,-1.346;3.1722,-2.2114,.7886;-1.1593,-4.1614,-.4441;-3.4352,2.1924,.4763;-3.1025,-1.5387,-2.748;-4.7841,2.2162,-1.5819;-4.6248,.3388,-3.1862;1.7414,3.1068,-.1959;5.3972,-1.1053,-.4441;6.1549,.8514,-2.2418;5.8158,2.4746,-1.6227;6.7708,1.3284,-.671;3.9895,-2.8761,.5174;3.0678,-2.2209,1.8752;2.2437,-2.6056,.3738;-1.8363,-4.9996,-.309;-.5126,-4.0767,.429;-.5512,-4.3258,-1.3332;.7113,.0502,1.0435; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479651/Gau-3473017.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479651/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 sulfometuron-methyl CONF187 octanol 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4451 1.451 1.6594 1.7737 1.3165 1.4298 1.2124 1.2029 1.3699 1.0366 1.3746 1.3807 1.0115 1.3261 1.3263 1.3188 1.3353 1.3951 1.3857 1.3877 1.4962 1.3867 1.0803 1.388 1.0822 1.385 1.0812 1.0816 1.3944 1.4912 1.3813 1.4889 1.081 1.091 1.0876 1.0912 1.0878 1.0916 1.0906 1.0858 1.0898 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.8615 109.8168 108.6389 104.2204 108.2337 105.0744 117.1658 122.5523 118.8657 117.1265 130.4512 114.4626 114.7916 116.6754 117.6686 120.0311 118.566 121.2892 118.6475 122.9417 118.3078 119.3133 120.7055 119.9786 120.3576 119.9515 119.6859 120.0227 119.6149 120.3597 120.3543 119.5003 120.1445 123.4713 121.3368 115.1912 125.2094 111.4531 123.2621 114.6654 118.9608 126.3714 121.176 117.908 120.9155 120.2358 116.6389 123.1251 117.856 120.9419 121.2022 110.6489 111.2468 110.5907 108.6704 106.928 108.625 111.9221 110.2509 110.1766 108.3452 108.9073 107.0964 105.8763 111.2032 111.4089 109.2872 109.4486 109.531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 37 -54.1334 140.0364 176.2761 10.4459 62.5388 -103.2914 -162.2328 13.9398 -30.5995 145.573 80.2913 -103.5362 1.7694 178.6872 178.3807 59.782 -62.7161 7.0408 -172.6461 173.1024 -6.5844 -171.9869 7.7073 1.3604 -178.9454 173.4649 -6.0188 0.1352 -179.3485 -178.5783 0.8607 0.3499 -179.92 177.8678 -1.5495 0.999 -179.1473 175.7423 -8.013 -0.3239 175.9208 -176.9055 2.5092 -0.7832 178.6315 1.1586 -179.6496 -175.262 3.9298 118.0432 -64.9685 -65.7 111.2883 1.0611 -179.5333 -178.358 1.0476 -0.8914 179.4385 179.9147 0.2446 -0.2371 179.4309 -179.6382 0.0298 -0.7752 179.2185 179.5027 -0.5036 -122.1214 -1.2192 119.5861 57.6095 178.5117 -60.683 0.0743 -179.9194 -179.7695 0.2368 174.0612 -65.268 52.7278 -6.0898 114.5811 -127.4231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 679 A 654 A 1042 679 2502.2958641282 41 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= 654 RedAO= T EigKep= 1.25D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 8.91D-07 NBFU= 652 Berny optimization. local minimum Step number 38 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00056 0.00312 0.00871 0.00982 0.01100 0.01320 0.01527 0.01652 0.01828 0.01906 0.02041 0.02067 0.02210 0.02251 0.02262 0.02265 0.02270 0.02277 0.02289 0.02297 0.02589 0.02651 0.02756 0.02860 0.03619 0.04970 0.05411 0.06358 0.07032 0.07157 0.07509 0.07770 0.08189 0.10274 0.10418 0.10767 0.11773 0.14850 0.15565 0.15729 0.15824 0.15903 0.15939 0.15985 0.15997 0.16003 0.16010 0.16015 0.16034 0.16036 0.16093 0.16164 0.16391 0.16822 0.20117 0.21822 0.22074 0.22607 0.22990 0.23539 0.23832 0.23953 0.24511 0.24680 0.25062 0.25313 0.25528 0.25648 0.26377 0.26609 0.27245 0.28034 0.29507 0.32579 0.33440 0.33890 0.34432 0.34624 0.34752 0.34768 0.34810 0.34852 0.35111 0.35301 0.35329 0.35782 0.35806 0.35845 0.35911 0.36011 0.36625 0.38898 0.39619 0.41413 0.43478 0.44147 0.45701 0.45727 0.46363 0.47258 0.47799 0.48017 0.49301 0.49750 0.50468 0.53519 0.57076 0.58866 0.58976 0.60812 0.63177 0.87788 0.96125 0.96746 0.99459 1.03825 -2.21035848e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75857 2.76722 3.17659 3.40460 2.51844 2.74254 2.31144 2.29195 2.61341 1.95991 2.61278 2.63724 1.91526 2.51984 2.53662 2.51519 2.53982 2.65419 2.62886 2.63692 2.83155 2.63377 2.04373 2.63429 2.04667 2.62861 2.04735 2.04799 2.64053 2.83043 2.62978 2.82718 2.04442 2.06092 2.06788 2.06765 2.06066 2.06771 2.06778 2.05527 2.06113 2.06144 2.08338 1.90107 1.88741 1.81376 1.90409 1.86226 2.02899 2.15052 2.04208 2.03094 2.28985 1.98322 2.00899 2.03146 2.04762 2.11917 2.04343 2.11782 2.06493 2.15380 2.06222 2.08419 2.09377 2.10518 2.10581 2.07799 2.09924 2.09449 2.08530 2.10334 2.09877 2.08660 2.09782 2.16023 2.11127 2.01166 2.16933 1.94994 2.16283 2.00148 2.06938 2.21229 2.11306 2.03823 2.13189 2.09889 2.03499 2.14930 2.06293 2.11042 2.10983 1.94988 1.91818 1.91853 1.90186 1.90209 1.87151 1.94827 1.91913 1.91426 1.90426 1.90589 1.87033 1.83603 1.91715 1.92137 1.93143 1.93265 1.92353 -1.00618 2.51341 3.03860 0.27500 1.02745 -1.73615 -2.87437 0.18846 -0.58333 2.47950 1.36612 -1.85424 0.00415 3.09742 -3.13482 1.06918 -1.05202 0.17971 -2.96921 2.94552 -0.20340 -3.05067 0.09803 0.03657 -3.09791 3.10934 -0.02423 0.02274 -3.11083 -3.12619 0.00661 0.00537 -3.13920 3.11601 -0.01649 0.01407 -3.12408 3.04530 -0.16941 -0.01418 3.05430 -3.07155 0.06096 -0.00866 3.12386 0.02597 -3.13312 -3.04640 0.07770 2.29578 -0.89392 -0.91882 2.17466 0.02000 -3.13316 -3.11245 0.01757 -0.01508 3.12928 -3.13896 0.00539 -0.00836 3.13046 -3.13826 0.00055 -0.00667 3.13501 3.13805 -0.00345 3.13473 -1.03507 1.02084 -0.00986 2.10351 -2.12376 -0.00344 3.13806 3.13447 -0.00722 -3.12843 -1.01245 1.04003 0.01672 2.13270 -2.09800 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00013 -0.00002 0.00012 -0.00003 0.00012 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00002 -0.00003 0.00000 0.00012 0.00016 -0.00005 -0.00008 0.00005 0.00002 -0.00001 -0.00002 -0.00011 -0.00012 -0.00005 -0.00004 0.00004 0.00005 0.00002 0.00002 0.00001 -0.00005 0.00004 0.00004 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00004 0.00000 0.00004 -0.00002 -0.00006 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00023 -0.00001 0.00022 -0.00003 0.00021 -0.00003 -0.00002 0.00000 -0.00003 -0.00000 -0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00004 0.00003 -0.00010 -0.00008 0.00014 0.00017 -0.00011 -0.00013 0.00006 0.00003 0.00004 0.00002 -0.00013 -0.00015 -0.00006 -0.00004 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 0.00004 -0.00005 -0.00008 -0.00010 -0.00008 -0.00011 -0.00014 -0.00003 -0.00002 -0.00003 -0.00002 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 2.75856 2.76721 3.17658 3.40461 2.51846 2.74256 2.31144 2.29195 2.61341 1.95991 2.61279 2.63723 1.91526 2.51985 2.53661 2.51518 2.53982 2.65419 2.62886 2.63692 2.83155 2.63377 2.04373 2.63429 2.04667 2.62861 2.04735 2.04799 2.64054 2.83043 2.62978 2.82718 2.04442 2.06092 2.06788 2.06765 2.06066 2.06771 2.06778 2.05527 2.06113 2.06143 2.08338 1.90108 1.88740 1.81378 1.90410 1.86224 2.02898 2.15056 2.04211 2.03095 2.28986 1.98322 2.00899 2.03146 2.04762 2.11919 2.04342 2.11782 2.06493 2.15381 2.06221 2.08420 2.09377 2.10518 2.10582 2.07799 2.09924 2.09449 2.08530 2.10334 2.09876 2.08660 2.09782 2.16025 2.11127 2.01165 2.16933 1.94993 2.16285 2.00148 2.06939 2.21228 2.11306 2.03821 2.13190 2.09889 2.03498 2.14930 2.06293 2.11042 2.10984 1.94989 1.91816 1.91854 1.90185 1.90211 1.87150 1.94827 1.91913 1.91426 1.90425 1.90589 1.87032 1.83602 1.91714 1.92136 1.93143 1.93266 1.92354 -1.00595 2.51340 3.03881 0.27498 1.02766 -1.73618 -2.87439 0.18846 -0.58336 2.47950 1.36610 -1.85423 0.00411 3.09738 -3.13478 1.06922 -1.05199 0.17961 -2.96929 2.94567 -0.20323 -3.05077 0.09790 0.03663 -3.09788 3.10938 -0.02421 0.02261 -3.11098 -3.12625 0.00657 0.00538 -3.13922 3.11605 -0.01647 0.01408 -3.12406 3.04533 -0.16937 -0.01417 3.05431 -3.07159 0.06092 -0.00867 3.12384 0.02597 -3.13312 -3.04640 0.07770 2.29585 -0.89385 -0.91875 2.17473 0.02000 -3.13316 -3.11245 0.01757 -0.01508 3.12927 -3.13897 0.00538 -0.00836 3.13046 -3.13825 0.00056 -0.00666 3.13502 3.13810 -0.00341 3.13468 -1.03515 1.02074 -0.00995 2.10340 -2.12390 -0.00348 3.13804 3.13443 -0.00724 -3.12854 -1.01256 1.03991 0.01661 2.13259 -2.09812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000358 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.798445e-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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4598 1.4643 1.681 1.8016 1.3327 1.4513 1.2232 1.2128 1.383 1.0371 1.3826 1.3956 1.0135 1.3334 1.3423 1.331 1.344 1.4045 1.3911 1.3954 1.4984 1.3937 1.0815 1.394 1.0831 1.391 1.0834 1.0838 1.3973 1.4978 1.3916 1.4961 1.0819 1.0906 1.0943 1.0942 1.0905 1.0942 1.0942 1.0876 1.0907 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.3689 108.9231 108.1406 103.921 109.0963 106.6998 116.2524 123.2157 117.0027 116.3641 131.1989 113.6302 115.1065 116.394 117.3201 121.4196 117.0801 121.3422 118.312 123.4037 118.1567 119.4155 119.9643 120.6181 120.6542 119.0603 120.2779 120.0054 119.479 120.5123 120.2505 119.5534 120.1959 123.772 120.9671 115.2595 124.2935 111.7234 123.9213 114.6765 118.567 126.7547 121.0695 116.7818 122.1485 120.2575 116.5964 123.1458 118.1974 120.9181 120.8845 111.7197 109.9034 109.9236 108.9688 108.9815 107.2298 111.6275 109.9582 109.6787 109.1059 109.1994 107.1618 105.1968 109.8444 110.0863 110.6629 110.7327 110.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 -57.6499 144.0079 174.0987 15.7565 58.8683 -99.4739 -164.6893 10.798 -33.4225 142.0648 78.2728 -106.2399 0.2378 177.4693 -179.6118 61.2595 -60.2762 10.2967 -170.1232 168.766 -11.654 -174.7903 5.6168 2.0955 -177.4974 178.1523 -1.3882 1.3031 -178.2374 -179.1176 0.3787 0.3075 -179.8628 178.534 -0.9449 0.806 -178.9964 174.4828 -9.7063 -0.8123 174.9986 -175.9871 3.4927 -0.496 178.9838 1.488 -179.5144 -174.5458 4.4517 131.5383 -51.218 -52.6447 124.599 1.1458 -179.5169 -178.3305 1.0067 -0.8638 179.2943 -179.8491 0.309 -0.479 179.3619 -179.8093 0.0316 -0.3824 179.6227 179.7971 -0.1978 179.6071 -59.3054 58.4897 -0.5652 120.5224 -121.6826 -0.1973 179.7975 179.5917 -0.4135 -179.246 -58.0089 59.5894 0.9578 122.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0466450082 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5494,-.7702,-1.4824;-2.0027,-1.9743,-2.1719;-1.502,.4995,-2.2104;-2.2928,2.9478,.3017;-.3089,-2.9741,.1621;-.4365,1.6751,.3565;.0342,-1.0003,-.9675;1.7063,-1.95,.3585;3.81,-1.1938,.8897;2.3765,.1389,-.4678;-2.5509,-.5622,.0007;-2.5776,.6547,.7015;-3.3698,-1.6258,.3661;-3.4633,.7825,1.7722;-4.2273,-1.4865,1.4559;-4.2766,-.2837,2.153;.4166,-2.0345,-.1326;-1.6423,1.7905,.4182;2.6697,-.9469,.2439;4.7545,-.2428,.8176;3.3111,1.1023,-.5366;4.535,.9391,.1052;6.0401,-.5125,1.5372;2.9556,2.3254,-1.3214;-1.4735,4.1255,.0825;-3.3429,-2.5473,-.1993;-3.4996,1.7183,2.3161;-4.8598,-2.3168,1.7463;-4.9498,-.1686,2.9944;1.9741,-2.7398,.9345;5.2957,1.7066,.0538;6.7488,.308,1.4188;5.8456,-.6634,2.6035;6.4942,-1.4326,1.1572;3.7739,3.046,-1.3351;2.7043,2.0493,-2.3499;2.0684,2.7966,-.8876;-2.1755,4.954,.0224;-.919,4.0223,-.851;-.7844,4.263,.9169;.664,-.1769,-.9989; 0.3228814 0.1425907 0.1221402 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= 671 671 671 671 671 MxSgAt= 41 MxSgA2= 41. 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= 654 RedAO= T EigKep= 1.37D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.40D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 1.83858279e+00 2.65770259e+00 2.59741611e+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 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001900727 0.000905858 -0.007152916 -0.006226535 0.010442083 0.011510521 0.002800336 -0.015099512 0.006754297 -0.009913114 -0.004982565 0.000595054 -0.010807349 0.014447060 -0.001865260 0.017104387 0.000904921 -0.000374154 0.004070466 -0.003583607 0.004849456 -0.000295375 0.005841312 -0.000843260 0.000745890 0.012059431 -0.003646372 -0.008693847 -0.003803810 0.004944941 -0.002574984 0.000146664 -0.000887090 0.001387125 -0.002013894 -0.000825246 -0.001770543 0.004825979 0.002395745 -0.000656927 -0.002855546 -0.004139191 -0.002831878 0.003534700 -0.001037992 -0.002617833 -0.000180169 -0.003913028 0.006430621 -0.003537103 -0.000840328 -0.008956052 0.007401598 -0.002209067 0.000021533 -0.000493045 0.000441626 0.007851514 -0.003063144 -0.002303836 0.003786092 -0.006815367 0.000342655 0.003724161 -0.002686521 -0.000917040 0.003403245 0.002069970 -0.002004575 -0.000265811 -0.004290791 0.000841639 0.006073175 -0.011896772 0.001922734 0.001193646 0.000039296 0.001521239 0.000910295 -0.001471935 0.000183332 -0.000970967 0.001289318 -0.000068593 -0.000907264 0.000028053 -0.001370516 -0.000988840 0.001803472 -0.000503699 0.000727616 -0.000548511 -0.000119397 0.000154623 -0.001685239 -0.001640727 -0.000761837 0.001728261 -0.000162250 0.001512056 -0.000584484 0.001787610 0.001876454 -0.000698393 -0.000675013 -0.000470856 0.000736628 0.002234046 -0.001850788 -0.000176533 -0.000856454 -0.002096384 -0.000581616 -0.000035255 0.000287892 0.002570825 0.001079928 0.000459370 0.002070893 -0.001926327 0.001037414 -0.001797762 -0.001087237 0.017104387 0.004498462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1574.97112109109 -1574.97112417308 -0.000003081987 -1574.97112418994 -0.000000016862 -1574.97112420644 -0.000000016504 -1574.97112420745 -0.000000001005 -1574.97112420795 -0.000000000508 -1574.97112420790 0.000000000057 -1574.97112420788 0.000000000016 -1574.97112420778 0.000000000099 -1574.97112421 9 1.569762087706e+03 -8.650389010280e+03 3.028543355536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323685957 LenY= 11323224237 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) PT151340.400S Mon Sep 9 09:10:05 2024 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 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.667743 -0.159059 -0.270227 0.014293 -0.375130 -0.165714 -0.582384 -0.486705 -0.099475 -0.157326 0.013144 0.701233 -0.042945 -0.067570 -0.402280 -0.311263 0.322577 -1.017564 -0.157030 0.395851 0.527521 -0.475632 -0.506438 -0.632839 -0.204454 0.197361 0.175855 0.174485 0.175442 0.402904 0.162239 0.186566 0.169532 0.190610 0.168215 0.191792 0.186414 0.178680 0.188693 0.185105 0.537779 -0.00000 -89.09481 -19.18670 -19.14109 -19.14098 -19.13134 -19.11717 -14.36987 -14.36600 -14.32824 -14.32432 -10.33733 -10.32655 -10.29885 -10.24280 -10.24147 -10.23606 -10.22481 -10.22404 -10.20458 -10.20135 -10.19788 -10.19629 -10.18259 -10.16896 -10.16882 -8.15554 -6.11870 -6.11797 -6.11641 -1.14858 -1.12883 -1.08487 -1.04180 -1.03496 -1.02487 -0.95608 -0.93194 -0.91256 -0.89511 -0.81236 -0.79957 -0.79355 -0.75531 -0.73827 -0.71732 -0.71196 -0.68051 -0.65585 -0.64462 -0.62159 -0.60993 -0.58462 -0.57076 -0.56560 -0.55016 -0.54203 -0.52154 -0.51088 -0.50528 -0.49844 -0.48940 -0.48677 -0.48507 -0.48020 -0.46934 -0.46080 -0.45682 -0.45165 -0.43401 -0.42573 -0.42155 -0.41549 -0.41100 -0.40541 -0.40199 -0.39770 -0.39301 -0.38320 -0.38053 -0.37582 -0.37199 -0.35442 -0.34390 -0.33870 -0.33091 -0.32892 -0.32410 -0.32183 -0.31246 -0.30550 -0.30131 -0.28538 -0.27992 -0.27584 -0.25881 -0.07079 -0.05315 -0.04368 -0.03828 -0.00300 0.00279 0.00888 0.01422 0.01490 0.02204 0.02548 0.02890 0.03372 0.03563 0.03922 0.04418 0.04527 0.04911 0.05213 0.05375 0.05844 0.06267 0.06550 0.06924 0.07244 0.07581 0.07724 0.08093 0.08230 0.08632 0.08751 0.09007 0.09641 0.10069 0.10306 0.10452 0.10913 0.11327 0.11748 0.12026 0.12398 0.12585 0.12964 0.13139 0.13471 0.13622 0.13849 0.14658 0.14795 0.15165 0.15349 0.15697 0.16023 0.16681 0.16872 0.17050 0.17383 0.17609 0.17848 0.18187 0.18527 0.18762 0.19186 0.19448 0.19915 0.20008 0.20216 0.20526 0.20710 0.21043 0.21170 0.21276 0.21381 0.21821 0.21985 0.22167 0.22664 0.22904 0.23076 0.23417 0.23563 0.23824 0.24372 0.24453 0.24591 0.24688 0.25007 0.25497 0.25942 0.26171 0.26596 0.26805 0.26965 0.27200 0.27748 0.28001 0.28162 0.28484 0.28772 0.29284 0.29550 0.29915 0.29987 0.30202 0.30812 0.31017 0.31414 0.31773 0.31985 0.32239 0.32914 0.33146 0.33398 0.34098 0.34280 0.34520 0.34984 0.35229 0.35399 0.35887 0.36088 0.36583 0.36919 0.37421 0.37655 0.38185 0.38938 0.39081 0.39314 0.39578 0.40114 0.40948 0.41007 0.42196 0.42279 0.42761 0.43190 0.43560 0.44239 0.44889 0.45497 0.46327 0.46795 0.47546 0.47832 0.48812 0.49169 0.49524 0.49684 0.50390 0.51427 0.52038 0.52660 0.52921 0.54430 0.54807 0.55109 0.56104 0.56422 0.56585 0.57060 0.58081 0.58478 0.59285 0.59956 0.60026 0.60526 0.60978 0.61428 0.62370 0.62694 0.63414 0.63950 0.64586 0.64879 0.65471 0.65609 0.66529 0.67179 0.67603 0.68410 0.68936 0.69048 0.69976 0.70480 0.70778 0.71103 0.71727 0.72063 0.72386 0.72566 0.73459 0.74063 0.75017 0.75093 0.75520 0.76499 0.77314 0.77913 0.78595 0.80109 0.80547 0.81145 0.81452 0.81813 0.83648 0.83969 0.84610 0.84723 0.86602 0.86885 0.87259 0.88370 0.89416 0.90058 0.90612 0.91364 0.92366 0.92602 0.93223 0.93388 0.94090 0.95044 0.95380 0.96648 0.96910 0.97362 0.97999 0.98918 0.99337 1.00092 1.00784 1.01384 1.02050 1.02516 1.03304 1.04063 1.05348 1.05843 1.06342 1.07172 1.07986 1.09226 1.10056 1.10579 1.11279 1.11992 1.13583 1.13739 1.15026 1.16831 1.17931 1.18596 1.19245 1.19712 1.20068 1.21521 1.22204 1.22656 1.23079 1.24166 1.24652 1.25976 1.26256 1.26559 1.27339 1.27647 1.28162 1.29882 1.31173 1.32006 1.33284 1.34829 1.36194 1.37028 1.37379 1.38126 1.39398 1.40046 1.41141 1.41611 1.43554 1.44656 1.45375 1.45818 1.45870 1.48826 1.49540 1.50131 1.50785 1.51151 1.52177 1.53403 1.54227 1.54679 1.55145 1.56242 1.56550 1.57341 1.57922 1.58141 1.59104 1.60395 1.61242 1.61823 1.62047 1.62436 1.65012 1.65780 1.66726 1.67769 1.68165 1.68337 1.69334 1.69528 1.70473 1.71356 1.71523 1.72437 1.73905 1.73964 1.75512 1.75847 1.76730 1.77556 1.79547 1.80147 1.80440 1.81809 1.82484 1.82615 1.83856 1.84196 1.85018 1.85677 1.86953 1.89167 1.89973 1.90784 1.92564 1.93164 1.94799 1.95141 1.95168 1.96192 1.96706 1.98272 1.99176 2.00681 2.02003 2.02650 2.03599 2.05119 2.06156 2.06547 2.07031 2.08535 2.09840 2.11528 2.12649 2.13866 2.14832 2.16517 2.17511 2.18744 2.19987 2.20704 2.21623 2.23721 2.25968 2.27585 2.28841 2.30661 2.32043 2.33655 2.34537 2.35789 2.36997 2.38061 2.40192 2.40444 2.41391 2.42564 2.44305 2.46208 2.47389 2.48464 2.49506 2.50796 2.50995 2.53576 2.53897 2.54297 2.55459 2.56408 2.56866 2.57144 2.57678 2.58822 2.59233 2.61038 2.62983 2.65257 2.66058 2.67245 2.68317 2.69917 2.70049 2.70304 2.71864 2.73377 2.73873 2.74865 2.75742 2.76472 2.76861 2.77356 2.78113 2.79354 2.80444 2.81029 2.81611 2.81976 2.82333 2.83114 2.84724 2.85644 2.86144 2.86936 2.87146 2.88496 2.88783 2.89941 2.90265 2.91534 2.92348 2.92793 2.94130 2.94661 2.95135 2.96263 2.96540 2.97723 3.00256 3.01431 3.02110 3.02819 3.04316 3.04803 3.05946 3.08262 3.09934 3.10380 3.11935 3.13648 3.16668 3.21105 3.21785 3.22666 3.23995 3.28107 3.30275 3.32576 3.33504 3.34898 3.38581 3.39365 3.41577 3.42991 3.45161 3.49614 3.52788 3.53984 3.55317 3.55692 3.57667 3.58835 3.60772 3.61106 3.70181 3.71460 3.73317 3.78556 3.79504 3.80175 3.82299 3.83900 3.84157 3.85728 3.90233 3.90661 3.92347 3.95436 3.97145 4.01029 4.01551 4.02564 4.05580 4.07682 4.13581 4.16187 4.24958 4.28953 4.36978 4.38482 4.43945 4.56505 4.68843 4.75432 4.82835 4.97713 5.01482 5.06001 5.07825 5.08925 5.09791 5.13727 5.14498 5.17113 5.21340 5.25626 5.32348 5.32675 5.33888 5.35979 5.61575 5.81616 5.89238 8.20865 17.38703 17.42782 17.59141 23.56700 23.74446 23.83817 23.85111 23.89465 23.91633 23.91971 23.93951 23.94683 23.96829 24.01527 24.04975 24.07120 24.10145 24.16968 35.53813 35.60057 35.68257 35.72340 49.87909 49.89686 49.93181 50.00320 50.03000 189.32442 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 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.461456 -0.182607 -0.273446 -0.040471 -0.370677 -0.213738 -0.482410 -0.475970 -0.111253 -0.144611 0.087827 0.606241 0.000069 -0.095653 -0.411749 -0.349185 0.300627 -0.713249 -0.158064 0.487333 0.470497 -0.590834 -0.451306 -0.606036 -0.203876 0.202192 0.181112 0.178188 0.178153 0.402780 0.163638 0.169128 0.180341 0.179500 0.170043 0.191912 0.190447 0.181950 0.190403 0.186745 0.514556 -0.00000 1.68953902e+00 2.96174366e+00 2.63222672e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2944 7.5280 6.6905 10.9487 -106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602 29.7210 -8.3313 -21.3897 3.4277 -19.7764 -5.2602 93.4238 137.9271 37.4032 -1.7792 15.3413 89.3956 -0.2244 20.0676 11.8594 3.6771 -6896.7756 -2604.3697 -1425.1225 288.6183 -120.5892 -121.8474 -34.0748 -111.8754 -8.3096 -1709.5520 -1473.8645 -730.2124 -58.7203 -67.1530 -33.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1574.9711242 2.684E-9 3.598E-6 22.3172437,-5.8288318,-16.4884119,-2.5677907,14.7834694,-0.8040992 C01 [X(C15H16N4O5S1)] 1.9497859 -2.3002782 -3.0760592 0.000005588 -0.000001432 0.000009433 -0.000001201 -0.000004309 -0.000002375 -0.000002275 0.000001774 -0.000001362 -0.000010753 0.000000930 -0.000003814 0.000005630 -0.000000629 0.000003953 -0.000004931 -0.000000443 -0.000001856 -0.000008842 -0.000004378 -0.000006400 0.000001269 -0.000005336 -0.000002360 0.000002007 -0.000002219 -0.000000069 0.000000629 -0.000000580 0.000003125 -0.000000011 -0.000002585 -0.000003170 -0.000000821 0.000003485 0.000000347 0.000001027 0.000001832 0.000000573 0.000000271 0.000003115 -0.000002753 0.000001268 0.000002661 -0.000000184 0.000000237 0.000004752 -0.000000451 -0.000002016 0.000002566 0.000007660 0.000008625 0.000010242 -0.000003402 -0.000001644 0.000000440 0.000001367 0.000001913 -0.000004611 0.000005977 -0.000001293 -0.000000165 0.000000989 0.000000964 -0.000002452 0.000001313 0.000002693 -0.000003548 0.000007233 -0.000002992 -0.000003068 -0.000003209 0.000005878 -0.000006229 -0.000006128 0.000000376 0.000000402 0.000002281 0.000000007 0.000004910 -0.000002394 0.000001274 0.000003637 0.000001447 0.000001385 0.000006216 -0.000001080 0.000002585 0.000001149 0.000008079 -0.000000926 -0.000001742 0.000000450 -0.000000465 -0.000000871 0.000000672 0.000001339 0.000001884 0.000003923 -0.000000944 0.000000410 0.000003897 -0.000001370 -0.000003174 -0.000002147 -0.000000698 -0.000003778 -0.000002118 -0.000000436 -0.000001669 -0.000002060 -0.000002105 0.000002060 -0.000006891 -0.000002887 -0.000000125 -0.000005574 -0.000002128 0.000002590 -0.000004721 0.000003776 -0.000001713 0.000001802 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5622,.3921,1.5684;-2.1222,1.4139,2.4477;-1.401,-.9751,2.0675;-1.9677,-3.0122,-.841;-.5246,2.9484,.3479;-.2334,-1.5898,-.6464;-.0056,.8472,1.1259;1.5746,2.1563,.0099;3.7379,1.6927,-.6102;2.4298,.0236,.4745;-2.5406,.356,.056;-2.4575,-.7188,-.8443;-3.4517,1.39,-.1336;-3.3279,-.7374,-1.9348;-4.293,1.3659,-1.2446;-4.2338,.3023,-2.139;.2824,2.0399,.4878;-1.4239,-1.7991,-.7461;2.6243,1.2378,-.0348;4.7642,.831,-.6881;3.4472,-.8506,.3911;4.6517,-.471,-.1936;6.0204,1.3339,-1.3301;3.2031,-2.2176,.9478;-1.0458,-4.1327,-.8151;-3.508,2.1985,.5825;-3.2797,-1.5645,-2.6323;-4.9975,2.1747,-1.3975;-4.8937,.2753,-2.9983;1.7704,3.0544,-.4171;5.4783,-1.1654,-.2631;6.8,.5714,-1.3436;5.8134,1.6492,-2.3574;6.3898,2.2109,-.7902;4.0829,-2.8544,.85;2.9277,-2.1469,2.0044;2.362,-2.6834,.4253;-1.6704,-5.018,-.9097;-.5031,-4.1439,.1309;-.3469,-4.0623,-1.6497;.6957,.0899,1.025; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization sulfometuron-methyl CONF187 octanol EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5622,.3921,1.5684;-2.1222,1.4139,2.4477;-1.401,-.9751,2.0675;-1.9677,-3.0122,-.841;-.5246,2.9484,.3479;-.2334,-1.5898,-.6464;-.0056,.8472,1.1259;1.5746,2.1563,.0099;3.7379,1.6927,-.6102;2.4298,.0236,.4745;-2.5406,.356,.056;-2.4575,-.7188,-.8443;-3.4517,1.39,-.1336;-3.3279,-.7374,-1.9348;-4.293,1.3659,-1.2446;-4.2338,.3023,-2.139;.2824,2.0399,.4879;-1.4239,-1.7991,-.7461;2.6243,1.2378,-.0348;4.7642,.831,-.6881;3.4472,-.8506,.3911;4.6517,-.471,-.1936;6.0204,1.3339,-1.3301;3.2031,-2.2176,.9478;-1.0458,-4.1327,-.8151;-3.508,2.1985,.5825;-3.2797,-1.5645,-2.6323;-4.9975,2.1747,-1.3975;-4.8937,.2753,-2.9983;1.7704,3.0544,-.4171;5.4783,-1.1654,-.2631;6.8,.5714,-1.3436;5.8134,1.6492,-2.3574;6.3898,2.2109,-.7902;4.0829,-2.8544,.85;2.9277,-2.1469,2.0044;2.362,-2.6834,.4253;-1.6704,-5.018,-.9097;-.5031,-4.1439,.1309;-.3469,-4.0623,-1.6497;.6957,.0899,1.025; Optimization sulfometuron-methyl CONF187 octanol 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4598 1.4643 1.681 1.8016 1.3327 1.4513 1.2232 1.2128 1.383 1.0371 1.3826 1.3956 1.0135 1.3334 1.3423 1.331 1.344 1.4045 1.3911 1.3954 1.4984 1.3937 1.0815 1.394 1.0831 1.391 1.0834 1.0838 1.3973 1.4978 1.3916 1.4961 1.0819 1.0906 1.0943 1.0942 1.0905 1.0942 1.0942 1.0876 1.0907 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.3689 108.9231 108.1406 103.921 109.0963 106.6998 116.2524 123.2157 117.0027 116.3641 131.1989 113.6302 115.1065 116.394 117.3201 121.4196 117.0801 121.3422 118.312 123.4037 118.1567 119.4155 119.9643 120.6181 120.6542 119.0603 120.2779 120.0054 119.479 120.5123 120.2505 119.5534 120.1959 123.772 120.9671 115.2595 124.2935 111.7234 123.9213 114.6765 118.567 126.7547 121.0695 116.7818 122.1485 120.2575 116.5964 123.1458 118.1974 120.9181 120.8845 111.7197 109.9034 109.9236 108.9688 108.9815 107.2298 111.6275 109.9582 109.6787 109.1059 109.1994 107.1618 105.1968 109.8444 110.0863 110.6629 110.7327 110.2101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 37 -57.6499 144.0079 174.0987 15.7565 58.8683 -99.4739 -164.6893 10.798 -33.4225 142.0648 78.2728 -106.2399 0.2378 177.4693 -179.6118 61.2595 -60.2762 10.2967 -170.1232 168.766 -11.654 -174.7903 5.6168 2.0955 -177.4974 178.1523 -1.3882 1.3031 -178.2374 -179.1176 0.3787 0.3075 -179.8628 178.534 -0.9449 0.806 -178.9964 174.4828 -9.7063 -0.8123 174.9986 -175.9871 3.4927 -0.496 178.9838 1.488 -179.5144 -174.5458 4.4517 131.5383 -51.218 -52.6447 124.599 1.1458 -179.5169 -178.3305 1.0067 -0.8638 179.2943 -179.8491 0.309 -0.479 179.3619 -179.8093 0.0316 -0.3824 179.6227 179.7971 -0.1978 179.6071 -59.3054 58.4897 -0.5652 120.5224 -121.6826 -0.1973 179.7975 179.5917 -0.4135 -179.246 -58.0089 59.5894 0.9578 122.195 -120.2068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00053 0.00284 0.00404 0.00432 0.00504 0.00590 0.00778 0.00928 0.01307 0.01391 0.01454 0.01698 0.01798 0.02013 0.02099 0.02172 0.02294 0.02380 0.02556 0.02564 0.02593 0.02716 0.02746 0.02808 0.03688 0.04639 0.05385 0.05396 0.05629 0.05637 0.05797 0.06827 0.07601 0.08216 0.08317 0.10774 0.10959 0.11182 0.11496 0.11703 0.11887 0.12221 0.12254 0.12327 0.12398 0.12521 0.12565 0.14153 0.14333 0.14605 0.14834 0.14871 0.16003 0.17130 0.17211 0.17859 0.18502 0.18728 0.18799 0.19020 0.19246 0.19671 0.20137 0.21076 0.21675 0.22035 0.22386 0.23162 0.23396 0.24140 0.24586 0.24993 0.26357 0.27681 0.29156 0.31325 0.31897 0.32240 0.33071 0.33234 0.33260 0.33744 0.33903 0.33991 0.34229 0.34369 0.34533 0.34650 0.34971 0.35259 0.35745 0.35881 0.36020 0.36265 0.36349 0.36674 0.37804 0.38992 0.41938 0.42434 0.45193 0.45760 0.45834 0.45904 0.45958 0.46218 0.50259 0.51196 0.52667 0.56274 0.56771 0.57958 0.60057 0.78386 0.82836 0.92407 Angle between quadratic step and forces= 73.21 degrees. 1 2 0.00026442 0.00000008 0.00000003 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75857 2.76722 3.17659 3.40460 2.51844 2.74254 2.31144 2.29195 2.61341 1.95991 2.61278 2.63724 1.91526 2.51984 2.53662 2.51519 2.53982 2.65419 2.62886 2.63692 2.83155 2.63377 2.04373 2.63429 2.04667 2.62861 2.04735 2.04799 2.64053 2.83043 2.62978 2.82718 2.04442 2.06092 2.06788 2.06765 2.06066 2.06771 2.06778 2.05527 2.06113 2.06144 2.08338 1.90107 1.88741 1.81376 1.90409 1.86226 2.02899 2.15052 2.04208 2.03094 2.28985 1.98322 2.00899 2.03146 2.04762 2.11917 2.04343 2.11782 2.06493 2.15380 2.06222 2.08419 2.09377 2.10518 2.10581 2.07799 2.09924 2.09449 2.08530 2.10334 2.09877 2.08660 2.09782 2.16023 2.11127 2.01166 2.16933 1.94994 2.16283 2.00148 2.06938 2.21229 2.11306 2.03823 2.13189 2.09889 2.03499 2.14930 2.06293 2.11042 2.10983 1.94988 1.91818 1.91853 1.90186 1.90209 1.87151 1.94827 1.91913 1.91426 1.90426 1.90589 1.87033 1.83603 1.91715 1.92137 1.93143 1.93265 1.92353 -1.00618 2.51341 3.03860 0.27500 1.02745 -1.73615 -2.87437 0.18846 -0.58333 2.47950 1.36612 -1.85424 0.00415 3.09742 -3.13482 1.06918 -1.05202 0.17971 -2.96921 2.94552 -0.20340 -3.05067 0.09803 0.03657 -3.09791 3.10934 -0.02423 0.02274 -3.11083 -3.12619 0.00661 0.00537 -3.13920 3.11601 -0.01649 0.01407 -3.12408 3.04530 -0.16941 -0.01418 3.05430 -3.07155 0.06096 -0.00866 3.12386 0.02597 -3.13312 -3.04640 0.07770 2.29578 -0.89392 -0.91882 2.17466 0.02000 -3.13316 -3.11245 0.01757 -0.01508 3.12928 -3.13896 0.00539 -0.00836 3.13046 -3.13826 0.00055 -0.00667 3.13501 3.13805 -0.00345 3.13473 -1.03507 1.02084 -0.00986 2.10351 -2.12376 -0.00344 3.13806 3.13447 -0.00722 -3.12843 -1.01245 1.04003 0.01672 2.13270 -2.09800 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00003 -0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00010 0.00006 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00049 -0.00006 0.00046 -0.00009 0.00046 -0.00010 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00009 -0.00009 0.00011 0.00011 0.00010 -0.00024 -0.00019 0.00031 0.00037 -0.00028 -0.00034 0.00015 0.00010 0.00017 0.00016 -0.00028 -0.00028 -0.00006 -0.00005 0.00005 0.00006 0.00003 0.00002 0.00003 0.00002 0.00005 0.00004 0.00001 -0.00001 -0.00005 -0.00007 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00020 0.00019 0.00018 0.00018 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00043 0.00046 0.00041 0.00044 0.00047 0.00042 -0.00003 -0.00002 -0.00002 -0.00001 -0.00022 -0.00025 -0.00024 -0.00023 -0.00026 -0.00025 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00003 -0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00010 0.00006 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00049 -0.00006 0.00046 -0.00009 0.00046 -0.00010 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00009 -0.00009 0.00011 0.00011 0.00010 -0.00024 -0.00019 0.00031 0.00037 -0.00028 -0.00034 0.00015 0.00010 0.00017 0.00016 -0.00028 -0.00028 -0.00006 -0.00005 0.00005 0.00006 0.00003 0.00002 0.00003 0.00002 0.00005 0.00004 0.00001 -0.00001 -0.00005 -0.00007 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00020 0.00019 0.00018 0.00018 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00043 0.00046 0.00041 0.00044 0.00047 0.00042 -0.00003 -0.00002 -0.00002 -0.00001 -0.00022 -0.00025 -0.00024 -0.00023 -0.00026 -0.00025 2.75856 2.76721 3.17655 3.40462 2.51847 2.74257 2.31144 2.29194 2.61340 1.95992 2.61280 2.63723 1.91526 2.51984 2.53663 2.51519 2.53982 2.65419 2.62886 2.63692 2.83155 2.63377 2.04373 2.63429 2.04667 2.62861 2.04735 2.04799 2.64053 2.83042 2.62978 2.82718 2.04442 2.06092 2.06788 2.06766 2.06066 2.06771 2.06777 2.05527 2.06113 2.06143 2.08338 1.90110 1.88739 1.81378 1.90411 1.86221 2.02898 2.15061 2.04214 2.03096 2.28987 1.98322 2.00899 2.03146 2.04762 2.11921 2.04341 2.11781 2.06493 2.15382 2.06221 2.08420 2.09377 2.10518 2.10582 2.07799 2.09924 2.09449 2.08530 2.10334 2.09876 2.08660 2.09782 2.16027 2.11126 2.01164 2.16932 1.94992 2.16286 2.00149 2.06938 2.21228 2.11306 2.03820 2.13192 2.09890 2.03499 2.14929 2.06293 2.11042 2.10983 1.94990 1.91818 1.91850 1.90188 1.90210 1.87148 1.94826 1.91912 1.91427 1.90424 1.90590 1.87033 1.83602 1.91714 1.92136 1.93144 1.93266 1.92354 -1.00569 2.51335 3.03906 0.27491 1.02790 -1.73624 -2.87442 0.18845 -0.58339 2.47949 1.36607 -1.85424 0.00406 3.09733 -3.13471 1.06929 -1.05191 0.17947 -2.96940 2.94583 -0.20303 -3.05095 0.09770 0.03673 -3.09781 3.10951 -0.02407 0.02247 -3.11111 -3.12626 0.00656 0.00541 -3.13914 3.11603 -0.01648 0.01410 -3.12406 3.04535 -0.16937 -0.01417 3.05429 -3.07161 0.06089 -0.00867 3.12383 0.02597 -3.13312 -3.04639 0.07771 2.29597 -0.89373 -0.91864 2.17484 0.02000 -3.13316 -3.11244 0.01758 -0.01508 3.12926 -3.13896 0.00538 -0.00836 3.13047 -3.13826 0.00057 -0.00668 3.13498 3.13803 -0.00349 3.13517 -1.03461 1.02125 -0.00942 2.10399 -2.12334 -0.00348 3.13804 3.13444 -0.00722 -3.12865 -1.01270 1.03979 0.01649 2.13244 -2.09826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001121 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.289478e-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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4598 1.4643 1.681 1.8016 1.3327 1.4513 1.2232 1.2128 1.383 1.0371 1.3826 1.3956 1.0135 1.3334 1.3423 1.331 1.344 1.4045 1.3911 1.3954 1.4984 1.3937 1.0815 1.394 1.0831 1.391 1.0834 1.0838 1.3973 1.4978 1.3916 1.4961 1.0819 1.0906 1.0943 1.0942 1.0905 1.0942 1.0942 1.0876 1.0907 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.3689 108.9231 108.1406 103.921 109.0963 106.6998 116.2524 123.2157 117.0027 116.3641 131.1989 113.6302 115.1065 116.394 117.3201 121.4196 117.0801 121.3422 118.312 123.4037 118.1567 119.4155 119.9643 120.6181 120.6542 119.0603 120.2779 120.0054 119.479 120.5123 120.2505 119.5534 120.1959 123.772 120.9671 115.2595 124.2935 111.7234 123.9213 114.6765 118.567 126.7547 121.0695 116.7818 122.1485 120.2575 116.5964 123.1458 118.1974 120.9181 120.8845 111.7197 109.9034 109.9236 108.9688 108.9815 107.2298 111.6275 109.9582 109.6787 109.1059 109.1994 107.1618 105.1968 109.8444 110.0863 110.6629 110.7327 110.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 -57.6499 144.0079 174.0987 15.7565 58.8683 -99.4739 -164.6893 10.798 -33.4225 142.0648 78.2728 -106.2399 0.2378 177.4693 -179.6118 61.2595 -60.2762 10.2967 -170.1232 168.766 -11.654 -174.7903 5.6168 2.0955 -177.4974 178.1523 -1.3882 1.3031 -178.2374 -179.1176 0.3787 0.3075 -179.8628 178.534 -0.9449 0.806 -178.9964 174.4828 -9.7063 -0.8123 174.9986 -175.9871 3.4927 -0.496 178.9838 1.488 -179.5144 -174.5458 4.4517 131.5383 -51.218 -52.6447 124.599 1.1458 -179.5169 -178.3305 1.0067 -0.8638 179.2943 -179.8491 0.309 -0.479 179.3619 -179.8093 0.0316 -0.3824 179.6227 179.7971 -0.1978 179.6071 -59.3054 58.4897 -0.5652 120.5224 -121.6826 -0.1973 179.7975 179.5917 -0.4135 -179.246 -58.0089 59.5894 0.9578 122.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 679 A 654 A 654 1042 679 95 95 2477.1557020742 41 41 41 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 -0.0461597960 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.459771 0.000000 1.464349 2.524273 0.000000 4.190322 5.516322 3.595844 0.000000 3.016698 3.052238 4.372462 6.246927 0.000000 3.255612 4.707828 3.017662 2.251337 4.654984 0.000000 1.680981 2.558942 2.480812 4.755350 2.299862 3.021972 0.000000 3.921759 4.490007 4.784666 6.323342 2.268955 4.211077 2.335829 0.000000 5.876090 6.615855 6.379284 7.398822 4.545739 5.152449 4.212239 2.297720 0.000000 4.155470 5.152371 4.267287 5.503111 4.159157 3.309438 2.652146 2.344258 2.381935 0.000000 1.801637 2.648492 2.667665 3.532355 3.296959 3.098856 2.795017 4.491996 6.453723 4.999053 0.000000 2.803016 3.936807 3.108116 2.345097 4.313445 2.396768 3.513686 5.025309 6.652326 5.116273 1.404538 0.000000 2.731863 2.903743 3.826753 4.699150 3.350879 4.415871 3.708984 5.086393 7.211756 6.068684 1.391133 2.437337 0.000000 4.082422 5.028800 4.448354 2.867253 5.162794 3.458668 4.787130 6.015794 7.588507 6.287678 2.403933 1.395396 2.790274 0.000000 4.039598 4.283434 4.981309 4.973678 4.386468 5.057112 4.926425 6.052018 8.062551 7.067728 2.404631 2.806274 1.393732 2.414925 0.000000 4.570600 5.170388 5.229807 4.219664 5.190804 4.670184 5.369703 6.464661 8.235142 7.163156 2.772700 2.423614 2.411715 1.394005 1.391001 0.000000 2.699112 3.164673 3.797272 5.687912 1.223162 3.837681 1.382958 1.382626 3.642362 2.945653 3.315350 4.110041 3.840873 5.159189 4.938617 5.505949 0.000000 3.190226 4.583863 2.931839 1.332702 4.954255 1.212848 3.538249 5.020761 6.233436 4.434329 2.556394 1.498390 3.828569 2.483058 4.300903 3.775125 4.378653 0.000000 4.562024 5.359418 5.051697 6.308657 3.603924 4.066528 2.901112 1.395567 1.333444 1.330980 5.240492 5.505377 6.078773 6.552935 7.023515 7.234399 2.530049 5.110537 0.000000 6.731040 7.589167 6.990310 7.753120 5.790327 5.553199 5.103136 3.523818 1.342324 2.730009 7.357948 7.387766 8.253534 8.336397 9.090005 9.129454 4.788601 6.724080 2.274047 0.000000 5.293795 6.354209 5.131371 5.959193 5.496300 3.894904 3.917235 3.562783 2.748691 1.344013 6.117401 6.034061 7.272634 7.164165 8.215811 8.168734 4.287241 5.091280 2.284712 2.393051 0.000000 6.516238 7.510981 6.480837 7.119864 6.227317 5.032003 5.016913 4.051283 2.385427 2.372313 7.244003 7.143227 8.314579 8.171691 9.191646 9.128722 5.085255 6.243555 2.656224 1.397310 1.391619 0.000000 8.172184 8.976727 8.482526 9.107031 6.946962 6.937355 6.525553 4.715725 2.420143 4.226898 8.727543 8.736473 9.547619 9.594150 10.313875 10.337656 6.060435 8.097894 3.636056 1.497797 3.788958 2.534400 0.000000 5.468406 6.617881 4.898487 5.528817 6.398660 3.839932 4.440820 4.760532 4.243080 2.417658 6.356799 6.123762 7.646623 7.290678 8.592974 8.437097 5.183480 4.945027 3.638724 3.795655 1.496081 2.539998 5.073436 0.000000 5.140245 6.524577 4.290256 1.451290 7.194896 2.674837 5.445150 6.862871 7.540643 5.569386 4.810644 3.694434 6.062494 4.241466 6.400307 5.620086 6.446984 2.365032 6.551476 7.642656 5.693415 6.801146 8.948821 4.982810 0.000000 2.832188 2.452601 4.088549 5.616931 3.085163 5.156029 3.793145 5.114928 7.360842 6.324499 2.146570 3.413193 1.081494 3.871550 2.155808 3.395436 3.794932 4.699976 6.237779 8.480206 7.596649 8.620297 9.756942 8.042037 6.935443 0.000000 4.942115 6.001516 5.095600 2.650619 6.069510 3.636511 5.537191 6.662584 7.996564 6.691243 3.385570 2.142029 3.873325 1.083052 3.397110 2.153763 5.951157 2.656480 7.032656 8.615216 7.409622 8.369578 9.827990 7.434367 3.858517 4.954572 0.000000 4.875994 4.861269 5.904369 6.032624 4.863332 6.118165 5.748766 6.721114 8.784050 7.955872 3.384734 3.889672 2.145322 3.399479 1.083410 2.153826 5.608041 5.383867 7.799186 9.879219 9.146844 10.077495 11.050207 9.593843 7.465815 2.477789 4.296213 0.000000 5.653931 6.215845 6.278851 4.901271 6.118098 5.543254 6.420963 7.377356 9.067279 8.109022 3.856437 3.400371 3.395301 2.146643 2.150772 1.083751 6.485263 4.627613 8.138131 9.945800 9.073366 9.976807 11.091486 9.345740 6.245233 4.294265 2.474632 2.486158 0.000000 4.704868 5.104011 5.698015 7.138339 2.421506 5.063257 3.225930 1.013513 2.400490 3.227234 5.107857 5.682861 5.488287 6.532533 6.348303 6.825619 2.015500 5.819676 2.043307 3.738889 4.325882 4.558494 4.675072 5.631064 7.729417 5.440033 7.193421 6.894938 7.667843 0.000000 7.439711 8.471719 7.265905 7.693375 7.302898 5.740350 6.004529 5.133031 3.364297 3.354368 8.168282 7.969673 9.289430 8.973743 10.141530 9.999917 6.151113 6.948116 3.738076 2.162487 2.156997 1.081860 2.771124 2.783913 7.188483 9.632563 9.081627 11.053818 10.822916 5.619517 0.000000 8.856527 9.730894 9.015750 9.485080 7.884272 7.390955 7.245113 5.625791 3.342435 4.764944 9.447387 9.360342 10.355314 10.229221 11.121890 11.065662 6.927510 8.579591 4.426473 2.154481 4.033907 2.650391 1.090594 5.095755 9.163214 10.611953 10.383792 11.906100 11.813861 5.685113 2.435305 0.000000 8.449338 9.280025 8.860817 9.196373 7.012665 7.069880 6.829202 4.881533 2.713364 4.702255 8.791321 8.735311 9.531816 9.457185 10.171483 10.139411 6.232211 8.177194 3.966631 2.134661 4.404754 3.244531 1.094274 5.717502 9.102642 9.789516 9.648238 10.866202 10.813885 4.699488 3.524227 1.778392 0.000000 8.491470 9.141877 8.888973 9.855524 7.046167 7.637675 6.814177 4.881585 2.708078 4.697427 9.160235 9.319981 9.897529 10.219447 10.725837 10.877616 6.242056 8.782786 3.961883 2.134827 4.407624 3.251165 1.094156 5.726064 9.774012 9.992602 10.542640 11.403581 11.659300 4.710555 3.536722 1.778435 1.761791 0.000000 6.551526 7.698956 5.923426 6.284434 7.426515 4.740161 5.522149 5.666073 4.788230 3.340163 7.403251 7.085812 8.703623 8.194935 9.610096 9.384335 6.207182 5.829760 4.433551 4.051165 2.151727 2.663262 5.103833 1.090456 5.541702 9.122785 8.246105 10.620561 10.255869 6.470409 2.457431 4.891887 5.793462 5.802556 0.000000 5.176455 6.194951 4.484947 5.727950 6.373719 4.162884 4.282656 4.932193 4.715414 2.701786 6.321645 6.257400 7.601182 7.525711 8.662214 8.628592 5.179490 5.159681 3.963156 4.414762 2.133781 3.257558 5.727166 1.094185 5.261313 7.894483 7.769787 9.646626 9.595153 5.852867 3.551150 5.795953 6.462404 6.227914 1.779723 0.000000 5.115088 6.401995 4.446893 4.523017 6.328894 3.013398 4.308314 4.920870 4.702698 2.708284 5.780116 5.357160 7.120679 6.460013 7.967056 7.680736 5.161204 4.060420 3.956802 4.400104 2.130286 3.243484 5.710052 1.094222 3.905417 7.636375 6.513786 9.004724 8.550959 5.829327 3.534111 5.780883 6.198942 6.454089 1.780786 1.761002 0.000000 5.951688 7.269558 5.028095 2.028951 8.146068 3.726512 6.427812 7.927605 8.624011 6.644252 5.529047 4.371193 6.696168 4.703398 6.909768 6.032240 7.455308 3.232463 7.638486 8.698508 6.726846 7.820302 9.983674 5.919769 1.087601 7.594853 4.181363 7.939918 6.539933 8.788960 8.146528 10.157654 10.126977 10.827747 6.393662 6.154485 4.846987 0.000000 4.874802 6.235271 3.820742 2.090594 7.095646 2.683328 5.113616 6.635053 7.252655 5.107641 4.940301 4.062313 6.276068 4.883772 6.827420 6.232128 6.243737 2.667393 6.226659 7.291373 5.149636 6.337725 8.642780 4.255990 1.090705 7.032766 4.690228 7.903180 6.971257 7.568634 6.693591 8.817201 8.924665 9.420434 4.817797 4.389515 3.229298 1.791563 0.000000 5.628018 7.066058 4.945634 2.093719 7.291856 2.670650 5.650104 6.716911 7.133408 5.377423 5.219494 4.035118 6.454907 4.474623 6.723162 5.864839 6.496295 2.664241 6.287071 7.140820 5.373588 6.324793 8.352481 4.769903 1.090865 7.360196 3.975588 7.784013 6.426963 7.526528 6.651918 8.523047 8.430355 9.245281 5.227898 5.267226 3.680376 1.792449 1.789329 0.000000 2.341895 3.423109 2.572325 4.494217 3.180990 2.545234 1.037137 2.464356 3.807645 1.820584 3.388720 3.753793 4.498201 5.063016 5.627273 5.861356 2.064488 3.346302 2.482071 4.476239 2.976112 4.177256 5.953799 3.408433 4.924331 4.723699 5.649485 6.528952 6.889256 3.467424 5.109698 6.565462 6.329573 6.341708 4.491363 3.308205 3.290427 5.952490 4.490120 5.047882 0.000000 C15H16N4O5S 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5494,-.7702,-1.4824;-2.0027,-1.9743,-2.1719;-1.502,.4995,-2.2104;-2.2928,2.9478,.3017;-.3089,-2.9741,.1621;-.4365,1.6751,.3565;.0342,-1.0003,-.9675;1.7063,-1.95,.3585;3.81,-1.1938,.8897;2.3765,.1389,-.4678;-2.5509,-.5622,.0007;-2.5776,.6547,.7015;-3.3698,-1.6258,.3661;-3.4633,.7825,1.7722;-4.2273,-1.4865,1.4559;-4.2766,-.2837,2.153;.4166,-2.0345,-.1326;-1.6423,1.7905,.4182;2.6697,-.9469,.2439;4.7545,-.2428,.8176;3.3111,1.1023,-.5366;4.535,.9391,.1052;6.0401,-.5125,1.5372;2.9556,2.3254,-1.3214;-1.4735,4.1255,.0825;-3.3429,-2.5473,-.1993;-3.4996,1.7183,2.3161;-4.8598,-2.3168,1.7463;-4.9498,-.1686,2.9944;1.9741,-2.7398,.9345;5.2957,1.7066,.0538;6.7488,.308,1.4188;5.8456,-.6634,2.6035;6.4942,-1.4326,1.1572;3.7739,3.046,-1.3351;2.7043,2.0493,-2.3499;2.0684,2.7966,-.8876;-2.1755,4.954,.0224;-.919,4.0223,-.851;-.7844,4.263,.9169;.664,-.1769,-.9989; 0.3228814 0.1425907 0.1221402 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= 654 RedAO= T EigKep= 1.37D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.40D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.97112420772 -1574.97112420783 -0.000000000111 -1574.97112421 2 1.569762088278e+03 -8.650389012081e+03 3.028543356765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323685957 LenY= 11323224237 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12709 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= 760000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.29D-14 1.00D-09 XBig12= 2.67D+02 6.34D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.29D-14 1.00D-09 XBig12= 6.08D+01 1.27D+00. 123 vectors produced by pass 2 Test12= 5.29D-14 1.00D-09 XBig12= 5.02D-01 8.20D-02. 123 vectors produced by pass 3 Test12= 5.29D-14 1.00D-09 XBig12= 2.99D-03 5.29D-03. 123 vectors produced by pass 4 Test12= 5.29D-14 1.00D-09 XBig12= 8.64D-06 2.13D-04. 110 vectors produced by pass 5 Test12= 5.29D-14 1.00D-09 XBig12= 1.64D-08 6.42D-06. 54 vectors produced by pass 6 Test12= 5.29D-14 1.00D-09 XBig12= 2.20D-11 3.37D-07. 5 vectors produced by pass 7 Test12= 5.29D-14 1.00D-09 XBig12= 3.38D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 784 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.991 40.537 349.515 -8.274 -20.817 268.770 390.361 44.241 399.228 -9.664 -22.911 309.169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48686.200S Mon Sep 9 10:52:53 2024 -89.09481 -19.18670 -19.14109 -19.14098 -19.13134 -19.11717 -14.36987 -14.36600 -14.32824 -14.32432 -10.33733 -10.32655 -10.29885 -10.24280 -10.24147 -10.23606 -10.22481 -10.22404 -10.20458 -10.20135 -10.19788 -10.19629 -10.18259 -10.16896 -10.16882 -8.15554 -6.11870 -6.11797 -6.11641 -1.14858 -1.12883 -1.08487 -1.04180 -1.03496 -1.02487 -0.95608 -0.93194 -0.91256 -0.89511 -0.81236 -0.79957 -0.79355 -0.75531 -0.73827 -0.71732 -0.71196 -0.68051 -0.65585 -0.64462 -0.62159 -0.60993 -0.58462 -0.57076 -0.56560 -0.55016 -0.54203 -0.52154 -0.51088 -0.50528 -0.49844 -0.48940 -0.48677 -0.48507 -0.48020 -0.46934 -0.46080 -0.45682 -0.45165 -0.43401 -0.42573 -0.42155 -0.41549 -0.41100 -0.40541 -0.40199 -0.39770 -0.39301 -0.38320 -0.38053 -0.37582 -0.37199 -0.35442 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3.80175 3.82299 3.83900 3.84157 3.85728 3.90233 3.90661 3.92347 3.95436 3.97145 4.01029 4.01551 4.02564 4.05580 4.07682 4.13581 4.16187 4.24958 4.28953 4.36978 4.38482 4.43945 4.56505 4.68843 4.75432 4.82835 4.97713 5.01482 5.06001 5.07825 5.08925 5.09791 5.13727 5.14498 5.17113 5.21340 5.25626 5.32348 5.32675 5.33888 5.35979 5.61575 5.81616 5.89238 8.20865 17.38703 17.42782 17.59141 23.56700 23.74446 23.83817 23.85111 23.89465 23.91633 23.91971 23.93951 23.94683 23.96829 24.01527 24.04975 24.07120 24.10145 24.16968 35.53813 35.60057 35.68257 35.72340 49.87909 49.89686 49.93181 50.00320 50.03000 189.32442 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 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.461456 -0.182607 -0.273446 -0.040471 -0.370677 -0.213738 -0.482410 -0.475970 -0.111253 -0.144611 0.087827 0.606241 0.000069 -0.095653 -0.411749 -0.349185 0.300627 -0.713249 -0.158064 0.487333 0.470497 -0.590834 -0.451306 -0.606036 -0.203876 0.202192 0.181112 0.178188 0.178153 0.402780 0.163638 0.169128 0.180341 0.179500 0.170043 0.191912 0.190447 0.181950 0.190403 0.186745 0.514556 -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 S O O O O O N N N N C C C C C C C C C C C C C C C 0.461456 -0.182607 -0.273446 -0.040471 -0.370677 -0.213738 0.032146 -0.073191 -0.111253 -0.144611 0.087827 0.606241 0.202261 0.085460 -0.233561 -0.171032 0.300627 -0.713249 -0.158064 0.487333 0.470497 -0.427196 0.077662 -0.053634 0.355222 -0.00000 1.68953913e+00 2.96174370e+00 2.63222680e+00 3.72990729e+02 4.05374355e+01 3.49514894e+02 -8.27355416e+00 -2.08168841e+01 2.68770034e+02 -8.7881 -4.9765 -0.0004 0.0007 0.0014 8.8556 20.4086 24.9970 36.4177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9957 24.8865 36.1714 42.5787 60.5297 67.8085 75.6164 89.3948 95.6247 98.7627 122.8990 145.8404 176.3565 178.7186 181.0420 186.5999 204.1244 224.1884 234.7120 242.2078 256.4136 272.5000 286.0915 314.5064 331.6638 353.5040 395.8203 414.3796 426.3302 455.5299 468.7966 521.9974 549.6943 562.3542 565.7648 567.1471 568.6950 608.0450 648.1050 657.6283 669.2420 719.5884 725.7669 728.2221 753.0926 764.7638 768.5234 800.9040 805.5402 842.9625 859.2364 869.1570 901.4152 956.6268 962.9568 989.1540 989.3032 1019.7318 1022.5721 1030.7287 1041.7472 1044.4405 1056.2659 1063.1605 1067.4220 1098.3867 1118.6907 1134.2793 1159.1985 1169.7713 1193.4808 1204.5398 1215.3434 1245.8804 1264.5435 1280.6435 1290.9031 1299.2546 1332.0619 1359.3630 1365.5620 1402.8180 1408.2094 1459.6059 1462.7390 1463.4055 1463.6695 1468.2178 1469.6112 1473.6701 1475.4233 1482.7991 1484.9100 1504.8833 1529.3766 1583.9192 1606.5659 1627.1615 1628.3480 1702.8003 1734.2324 3033.4986 3034.1485 3054.9987 3089.7312 3090.4864 3125.6179 3127.6306 3137.2980 3142.8285 3168.7915 3183.5143 3195.3435 3203.6357 3206.5286 3219.3774 3584.4322 4.9929 4.8622 5.2098 5.7013 3.5776 1.1576 5.5872 1.2234 4.2507 5.6456 3.6441 5.5742 7.8189 2.8084 6.6884 1.1629 6.0402 5.3281 6.4945 6.0234 8.9171 8.0341 2.9144 5.1293 10.3255 5.7222 5.0500 8.0214 5.7911 5.1032 5.0706 5.7455 7.0922 4.9349 6.9639 3.6017 4.4436 1.1107 3.4258 6.4831 6.8718 1.3432 4.5578 6.6642 8.3974 1.9566 3.0421 3.0301 5.5028 5.2015 1.2357 4.7226 1.4139 6.6204 3.3941 2.0785 1.8800 5.3393 1.3435 2.8745 6.8841 1.5837 1.6687 1.6000 2.8611 7.3904 3.1318 2.9498 1.7094 1.2840 1.1059 1.5974 1.5762 3.2783 10.0842 5.3337 4.1649 1.5566 6.9866 2.4892 2.7520 1.2343 1.3722 2.6198 1.9185 1.0465 1.0538 1.4301 1.2154 1.3556 1.0567 1.0457 1.6389 2.4392 2.3458 6.5575 5.5789 5.8862 5.9851 6.8100 11.6422 1.0373 1.0372 1.0294 1.1005 1.1003 1.1026 1.1025 1.1089 1.0834 1.1073 1.0882 1.0918 1.0965 1.0937 1.0941 1.0779 0.0012 0.0018 0.0040 0.0061 0.0077 0.0031 0.0188 0.0058 0.0229 0.0324 0.0324 0.0699 0.1433 0.0529 0.1292 0.0239 0.1483 0.1578 0.2108 0.2082 0.3454 0.3515 0.1405 0.2989 0.6692 0.4213 0.4662 0.8115 0.6202 0.6239 0.6566 0.9224 1.2626 0.9195 1.3133 0.6826 0.8467 0.2419 0.8478 1.6519 1.8134 0.4098 1.4145 2.0822 2.8060 0.6742 1.0586 1.1452 2.1038 2.1777 0.5375 2.1020 0.6769 3.5696 1.8543 1.1982 1.0841 3.2712 0.8277 1.7993 4.4017 1.0179 1.0969 1.0656 1.9207 5.2533 2.3092 2.2360 1.3534 1.0352 0.9281 1.3655 1.3717 2.9981 9.5008 5.1539 4.0892 1.5482 7.3041 2.7101 3.0236 1.4311 1.6032 3.2885 2.4185 1.3204 1.3302 1.8164 1.5466 1.7345 1.3553 1.3546 2.1292 3.2546 3.2327 9.6929 8.4839 9.1822 9.3501 11.6339 20.6301 5.6241 5.6258 5.6607 6.1896 6.1918 6.3469 6.3540 6.4307 6.3052 6.5511 6.4981 6.5682 6.6305 6.6254 6.6812 8.1595 1.7842 0.7926 6.5935 3.2209 0.7221 1.4438 0.2141 0.5501 1.2344 3.8728 1.2428 0.9324 4.0261 0.1670 1.2491 0.2567 1.7752 0.7632 9.8983 14.4530 6.2867 8.6053 10.6892 15.9586 12.5601 9.8833 13.1944 1.3976 49.7652 10.0317 13.2027 130.6568 75.6004 77.3065 145.4772 35.0163 45.4341 135.5795 15.2330 5.2428 60.5267 117.5155 42.7179 28.3969 35.3372 73.0929 33.4290 30.3605 29.0057 7.3190 16.0898 130.8732 2.0958 28.1394 35.2243 5.2413 0.0076 32.0612 0.5988 30.2457 118.2665 13.9038 22.8444 1.9583 56.1940 383.5037 14.0648 199.7466 34.6863 3.7483 0.7495 48.9637 40.3715 92.8643 428.4451 440.6608 483.4606 21.4643 16.3991 334.8940 157.6296 31.0607 2.0706 66.7717 168.7535 6.7766 19.9968 881.2845 31.6655 138.4838 25.0905 13.3904 510.8142 6.5864 87.7123 661.1033 10.5724 627.5838 7.1417 964.0955 642.3316 8.2365 4.0902 27.2651 7.7354 7.1941 29.7825 64.8642 17.8513 1359.2545 12.8171 1.7275 4.5249 3.7537 0.6657 6.1508 170.4658 -0.03 -0.01 -0.04 -0.08 0.01 -0.03 -0.04 -0.00 -0.03 0.10 -0.01 0.06 -0.02 -0.03 -0.08 0.08 -0.04 -0.06 -0.02 -0.04 -0.09 -0.02 -0.02 -0.07 -0.09 0.05 0.07 -0.01 -0.03 -0.09 0.03 -0.00 0.01 0.08 -0.01 0.02 0.02 0.01 0.02 0.12 -0.01 0.06 0.07 0.01 0.06 0.12 -0.00 0.08 -0.02 -0.03 -0.08 0.08 -0.02 0.00 -0.04 0.00 -0.03 -0.11 0.08 0.11 -0.03 -0.01 -0.05 -0.08 0.05 0.06 -0.16 0.14 0.23 -0.01 -0.04 -0.12 0.11 -0.02 0.05 -0.02 0.01 0.01 0.16 -0.02 0.08 0.07 0.01 0.08 0.16 -0.00 0.11 -0.04 -0.00 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5622,.3921,1.5684;-2.1222,1.4139,2.4477;-1.401,-.9751,2.0675;-1.9677,-3.0122,-.841;-.5246,2.9484,.3479;-.2334,-1.5898,-.6464;-.0056,.8472,1.1259;1.5746,2.1563,.0099;3.7379,1.6927,-.6102;2.4298,.0236,.4745;-2.5406,.356,.056;-2.4575,-.7188,-.8443;-3.4517,1.39,-.1336;-3.3279,-.7374,-1.9348;-4.293,1.3659,-1.2446;-4.2338,.3023,-2.139;.2824,2.0399,.4878;-1.4239,-1.7991,-.7461;2.6243,1.2378,-.0348;4.7642,.831,-.6881;3.4472,-.8506,.3911;4.6517,-.471,-.1936;6.0204,1.3339,-1.3301;3.2031,-2.2176,.9478;-1.0458,-4.1327,-.8151;-3.508,2.1985,.5825;-3.2797,-1.5645,-2.6323;-4.9975,2.1747,-1.3975;-4.8937,.2753,-2.9983;1.7704,3.0544,-.4171;5.4783,-1.1654,-.2631;6.8,.5714,-1.3436;5.8134,1.6492,-2.3574;6.3898,2.2109,-.7902;4.0829,-2.8544,.85;2.9277,-2.1469,2.0044;2.362,-2.6834,.4253;-1.6704,-5.018,-.9097;-.5031,-4.1439,.1309;-.3469,-4.0623,-1.6497;.6957,.0899,1.025; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5622,.3921,1.5684;-2.1222,1.4139,2.4477;-1.401,-.9751,2.0675;-1.9677,-3.0122,-.841;-.5246,2.9484,.3479;-.2334,-1.5898,-.6464;-.0056,.8472,1.1259;1.5746,2.1563,.0099;3.7379,1.6927,-.6102;2.4298,.0236,.4745;-2.5406,.356,.056;-2.4575,-.7188,-.8443;-3.4517,1.39,-.1336;-3.3279,-.7374,-1.9348;-4.293,1.3659,-1.2446;-4.2338,.3023,-2.139;.2824,2.0399,.4879;-1.4239,-1.7991,-.7461;2.6243,1.2378,-.0348;4.7642,.831,-.6881;3.4472,-.8506,.3911;4.6517,-.471,-.1936;6.0204,1.3339,-1.3301;3.2031,-2.2176,.9478;-1.0458,-4.1327,-.8151;-3.508,2.1985,.5825;-3.2797,-1.5645,-2.6323;-4.9975,2.1747,-1.3975;-4.8937,.2753,-2.9983;1.7704,3.0544,-.4171;5.4783,-1.1654,-.2631;6.8,.5714,-1.3436;5.8134,1.6492,-2.3574;6.3898,2.2109,-.7902;4.0829,-2.8544,.85;2.9277,-2.1469,2.0044;2.362,-2.6834,.4253;-1.6704,-5.018,-.9097;-.5031,-4.1439,.1309;-.3469,-4.0623,-1.6497;.6957,.0899,1.025; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sulfometuron-methyl CONF187 octanol 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 679 A 654 A 654 1042 679 95 95 2477.1557020742 41 41 41 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 -0.0461597960 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.459771 0.000000 1.464349 2.524273 0.000000 4.190322 5.516322 3.595844 0.000000 3.016698 3.052238 4.372462 6.246927 0.000000 3.255612 4.707828 3.017662 2.251337 4.654984 0.000000 1.680981 2.558942 2.480812 4.755350 2.299862 3.021972 0.000000 3.921759 4.490007 4.784666 6.323342 2.268955 4.211077 2.335829 0.000000 5.876090 6.615855 6.379284 7.398822 4.545739 5.152449 4.212239 2.297720 0.000000 4.155470 5.152371 4.267287 5.503111 4.159157 3.309438 2.652146 2.344258 2.381935 0.000000 1.801637 2.648492 2.667665 3.532355 3.296959 3.098856 2.795017 4.491996 6.453723 4.999053 0.000000 2.803016 3.936807 3.108116 2.345097 4.313445 2.396768 3.513686 5.025309 6.652326 5.116273 1.404538 0.000000 2.731863 2.903743 3.826753 4.699150 3.350879 4.415871 3.708984 5.086393 7.211756 6.068684 1.391133 2.437337 0.000000 4.082422 5.028800 4.448354 2.867253 5.162794 3.458668 4.787130 6.015794 7.588507 6.287678 2.403933 1.395396 2.790274 0.000000 4.039598 4.283434 4.981309 4.973678 4.386468 5.057112 4.926425 6.052018 8.062551 7.067728 2.404631 2.806274 1.393732 2.414925 0.000000 4.570600 5.170388 5.229807 4.219664 5.190804 4.670184 5.369703 6.464661 8.235142 7.163156 2.772700 2.423614 2.411715 1.394005 1.391001 0.000000 2.699112 3.164673 3.797272 5.687912 1.223162 3.837681 1.382958 1.382626 3.642362 2.945653 3.315350 4.110041 3.840873 5.159189 4.938617 5.505949 0.000000 3.190226 4.583863 2.931839 1.332702 4.954255 1.212848 3.538249 5.020761 6.233436 4.434329 2.556394 1.498390 3.828569 2.483058 4.300903 3.775125 4.378653 0.000000 4.562024 5.359418 5.051697 6.308657 3.603924 4.066528 2.901112 1.395567 1.333444 1.330980 5.240492 5.505377 6.078773 6.552935 7.023515 7.234399 2.530049 5.110537 0.000000 6.731040 7.589167 6.990310 7.753120 5.790327 5.553199 5.103136 3.523818 1.342324 2.730009 7.357948 7.387766 8.253534 8.336397 9.090005 9.129454 4.788601 6.724080 2.274047 0.000000 5.293795 6.354209 5.131371 5.959193 5.496300 3.894904 3.917235 3.562783 2.748691 1.344013 6.117401 6.034061 7.272634 7.164165 8.215811 8.168734 4.287241 5.091280 2.284712 2.393051 0.000000 6.516238 7.510981 6.480837 7.119864 6.227317 5.032003 5.016913 4.051283 2.385427 2.372313 7.244003 7.143227 8.314579 8.171691 9.191646 9.128722 5.085255 6.243555 2.656224 1.397310 1.391619 0.000000 8.172184 8.976727 8.482526 9.107031 6.946962 6.937355 6.525553 4.715725 2.420143 4.226898 8.727543 8.736473 9.547619 9.594150 10.313875 10.337656 6.060435 8.097894 3.636056 1.497797 3.788958 2.534400 0.000000 5.468406 6.617881 4.898487 5.528817 6.398660 3.839932 4.440820 4.760532 4.243080 2.417658 6.356799 6.123762 7.646623 7.290678 8.592974 8.437097 5.183480 4.945027 3.638724 3.795655 1.496081 2.539998 5.073436 0.000000 5.140245 6.524577 4.290256 1.451290 7.194896 2.674837 5.445150 6.862871 7.540643 5.569386 4.810644 3.694434 6.062494 4.241466 6.400307 5.620086 6.446984 2.365032 6.551476 7.642656 5.693415 6.801146 8.948821 4.982810 0.000000 2.832188 2.452601 4.088549 5.616931 3.085163 5.156029 3.793145 5.114928 7.360842 6.324499 2.146570 3.413193 1.081494 3.871550 2.155808 3.395436 3.794932 4.699976 6.237779 8.480206 7.596649 8.620297 9.756942 8.042037 6.935443 0.000000 4.942115 6.001516 5.095600 2.650619 6.069510 3.636511 5.537191 6.662584 7.996564 6.691243 3.385570 2.142029 3.873325 1.083052 3.397110 2.153763 5.951157 2.656480 7.032656 8.615216 7.409622 8.369578 9.827990 7.434367 3.858517 4.954572 0.000000 4.875994 4.861269 5.904369 6.032624 4.863332 6.118165 5.748766 6.721114 8.784050 7.955872 3.384734 3.889672 2.145322 3.399479 1.083410 2.153826 5.608041 5.383867 7.799186 9.879219 9.146844 10.077495 11.050207 9.593843 7.465815 2.477789 4.296213 0.000000 5.653931 6.215845 6.278851 4.901271 6.118098 5.543254 6.420963 7.377356 9.067279 8.109022 3.856437 3.400371 3.395301 2.146643 2.150772 1.083751 6.485263 4.627613 8.138131 9.945800 9.073366 9.976807 11.091486 9.345740 6.245233 4.294265 2.474632 2.486158 0.000000 4.704868 5.104011 5.698015 7.138339 2.421506 5.063257 3.225930 1.013513 2.400490 3.227234 5.107857 5.682861 5.488287 6.532533 6.348303 6.825619 2.015500 5.819676 2.043307 3.738889 4.325882 4.558494 4.675072 5.631064 7.729417 5.440033 7.193421 6.894938 7.667843 0.000000 7.439711 8.471719 7.265905 7.693375 7.302898 5.740350 6.004529 5.133031 3.364297 3.354368 8.168282 7.969673 9.289430 8.973743 10.141530 9.999917 6.151113 6.948116 3.738076 2.162487 2.156997 1.081860 2.771124 2.783913 7.188483 9.632563 9.081627 11.053818 10.822916 5.619517 0.000000 8.856527 9.730894 9.015750 9.485080 7.884272 7.390955 7.245113 5.625791 3.342435 4.764944 9.447387 9.360342 10.355314 10.229221 11.121890 11.065662 6.927510 8.579591 4.426473 2.154481 4.033907 2.650391 1.090594 5.095755 9.163214 10.611953 10.383792 11.906100 11.813861 5.685113 2.435305 0.000000 8.449338 9.280025 8.860817 9.196373 7.012665 7.069880 6.829202 4.881533 2.713364 4.702255 8.791321 8.735311 9.531816 9.457185 10.171483 10.139411 6.232211 8.177194 3.966631 2.134661 4.404754 3.244531 1.094274 5.717502 9.102642 9.789516 9.648238 10.866202 10.813885 4.699488 3.524227 1.778392 0.000000 8.491470 9.141877 8.888973 9.855524 7.046167 7.637675 6.814177 4.881585 2.708078 4.697427 9.160235 9.319981 9.897529 10.219447 10.725837 10.877616 6.242056 8.782786 3.961883 2.134827 4.407624 3.251165 1.094156 5.726064 9.774012 9.992602 10.542640 11.403581 11.659300 4.710555 3.536722 1.778435 1.761791 0.000000 6.551526 7.698956 5.923426 6.284434 7.426515 4.740161 5.522149 5.666073 4.788230 3.340163 7.403251 7.085812 8.703623 8.194935 9.610096 9.384335 6.207182 5.829760 4.433551 4.051165 2.151727 2.663262 5.103833 1.090456 5.541702 9.122785 8.246105 10.620561 10.255869 6.470409 2.457431 4.891887 5.793462 5.802556 0.000000 5.176455 6.194951 4.484947 5.727950 6.373719 4.162884 4.282656 4.932193 4.715414 2.701786 6.321645 6.257400 7.601182 7.525711 8.662214 8.628592 5.179490 5.159681 3.963156 4.414762 2.133781 3.257558 5.727166 1.094185 5.261313 7.894483 7.769787 9.646626 9.595153 5.852867 3.551150 5.795953 6.462404 6.227914 1.779723 0.000000 5.115088 6.401995 4.446893 4.523017 6.328894 3.013398 4.308314 4.920870 4.702698 2.708284 5.780116 5.357160 7.120679 6.460013 7.967056 7.680736 5.161204 4.060420 3.956802 4.400104 2.130286 3.243484 5.710052 1.094222 3.905417 7.636375 6.513786 9.004724 8.550959 5.829327 3.534111 5.780883 6.198942 6.454089 1.780786 1.761002 0.000000 5.951688 7.269558 5.028095 2.028951 8.146068 3.726512 6.427812 7.927605 8.624011 6.644252 5.529047 4.371193 6.696168 4.703398 6.909768 6.032240 7.455308 3.232463 7.638486 8.698508 6.726846 7.820302 9.983674 5.919769 1.087601 7.594853 4.181363 7.939918 6.539933 8.788960 8.146528 10.157654 10.126977 10.827747 6.393662 6.154485 4.846987 0.000000 4.874802 6.235271 3.820742 2.090594 7.095646 2.683328 5.113616 6.635053 7.252655 5.107641 4.940301 4.062313 6.276068 4.883772 6.827420 6.232128 6.243737 2.667393 6.226659 7.291373 5.149636 6.337725 8.642780 4.255990 1.090705 7.032766 4.690228 7.903180 6.971257 7.568634 6.693591 8.817201 8.924665 9.420434 4.817797 4.389515 3.229298 1.791563 0.000000 5.628018 7.066058 4.945634 2.093719 7.291856 2.670650 5.650104 6.716911 7.133408 5.377423 5.219494 4.035118 6.454907 4.474623 6.723162 5.864839 6.496295 2.664241 6.287071 7.140820 5.373588 6.324793 8.352481 4.769903 1.090865 7.360196 3.975588 7.784013 6.426963 7.526528 6.651918 8.523047 8.430355 9.245281 5.227898 5.267226 3.680376 1.792449 1.789329 0.000000 2.341895 3.423109 2.572325 4.494217 3.180990 2.545234 1.037137 2.464356 3.807645 1.820584 3.388720 3.753793 4.498201 5.063016 5.627273 5.861356 2.064488 3.346302 2.482071 4.476239 2.976112 4.177256 5.953799 3.408433 4.924331 4.723699 5.649485 6.528952 6.889256 3.467424 5.109698 6.565462 6.329573 6.341708 4.491363 3.308205 3.290427 5.952490 4.490120 5.047882 0.000000 C15H16N4O5S 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5494,-.7702,-1.4824;-2.0027,-1.9743,-2.1719;-1.502,.4995,-2.2104;-2.2928,2.9478,.3017;-.3089,-2.9741,.1621;-.4365,1.6751,.3565;.0342,-1.0003,-.9675;1.7063,-1.95,.3585;3.81,-1.1938,.8897;2.3765,.1389,-.4678;-2.5509,-.5622,.0007;-2.5776,.6547,.7015;-3.3698,-1.6258,.3661;-3.4633,.7825,1.7722;-4.2273,-1.4865,1.4559;-4.2766,-.2837,2.153;.4166,-2.0345,-.1326;-1.6423,1.7905,.4182;2.6697,-.9469,.2439;4.7545,-.2428,.8176;3.3111,1.1023,-.5366;4.535,.9391,.1052;6.0401,-.5125,1.5372;2.9556,2.3254,-1.3214;-1.4735,4.1255,.0825;-3.3429,-2.5473,-.1993;-3.4996,1.7183,2.3161;-4.8598,-2.3168,1.7463;-4.9498,-.1686,2.9944;1.9741,-2.7398,.9345;5.2957,1.7066,.0538;6.7488,.308,1.4188;5.8456,-.6634,2.6035;6.4942,-1.4326,1.1572;3.7739,3.046,-1.3351;2.7043,2.0493,-2.3499;2.0684,2.7966,-.8876;-2.1755,4.954,.0224;-.919,4.0223,-.851;-.7844,4.263,.9169;.664,-.1769,-.9989; 0.3228814 0.1425907 0.1221402 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= 654 RedAO= T EigKep= 1.37D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.40D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.97112420769 -1574.97112421 1 1.569762088136e+03 -8.650389011526e+03 3.028543356351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323685957 LenY= 11323224237 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. PT406.300S Mon Sep 9 10:53:46 2024 -89.09481 -19.18670 -19.14109 -19.14098 -19.13134 -19.11717 -14.36987 -14.36600 -14.32824 -14.32432 -10.33733 -10.32655 -10.29885 -10.24280 -10.24147 -10.23606 -10.22481 -10.22404 -10.20458 -10.20135 -10.19788 -10.19629 -10.18259 -10.16896 -10.16882 -8.15554 -6.11870 -6.11797 -6.11641 -1.14858 -1.12883 -1.08487 -1.04180 -1.03496 -1.02487 -0.95608 -0.93194 -0.91256 -0.89511 -0.81236 -0.79957 -0.79355 -0.75531 -0.73827 -0.71732 -0.71196 -0.68051 -0.65585 -0.64462 -0.62159 -0.60993 -0.58462 -0.57076 -0.56560 -0.55016 -0.54203 -0.52154 -0.51088 -0.50528 -0.49844 -0.48940 -0.48677 -0.48507 -0.48020 -0.46934 -0.46080 -0.45682 -0.45165 -0.43401 -0.42573 -0.42155 -0.41549 -0.41100 -0.40541 -0.40199 -0.39770 -0.39301 -0.38320 -0.38053 -0.37582 -0.37199 -0.35442 -0.34390 -0.33870 -0.33091 -0.32892 -0.32410 -0.32183 -0.31246 -0.30550 -0.30131 -0.28538 -0.27992 -0.27584 -0.25881 -0.07079 -0.05315 -0.04368 -0.03828 -0.00300 0.00279 0.00888 0.01422 0.01490 0.02204 0.02548 0.02890 0.03372 0.03563 0.03922 0.04418 0.04527 0.04911 0.05213 0.05375 0.05844 0.06267 0.06550 0.06924 0.07244 0.07581 0.07724 0.08093 0.08230 0.08632 0.08751 0.09007 0.09641 0.10069 0.10306 0.10452 0.10913 0.11327 0.11748 0.12026 0.12398 0.12585 0.12964 0.13139 0.13471 0.13622 0.13849 0.14658 0.14795 0.15165 0.15349 0.15697 0.16023 0.16681 0.16872 0.17050 0.17383 0.17609 0.17848 0.18187 0.18527 0.18762 0.19186 0.19448 0.19915 0.20008 0.20216 0.20526 0.20710 0.21043 0.21170 0.21276 0.21381 0.21821 0.21985 0.22167 0.22664 0.22904 0.23076 0.23417 0.23563 0.23824 0.24372 0.24453 0.24591 0.24688 0.25007 0.25497 0.25942 0.26171 0.26596 0.26805 0.26965 0.27200 0.27748 0.28001 0.28162 0.28484 0.28772 0.29284 0.29550 0.29915 0.29987 0.30202 0.30812 0.31017 0.31414 0.31773 0.31985 0.32239 0.32914 0.33146 0.33398 0.34098 0.34280 0.34520 0.34984 0.35229 0.35399 0.35887 0.36088 0.36583 0.36919 0.37421 0.37655 0.38185 0.38938 0.39081 0.39314 0.39578 0.40114 0.40948 0.41007 0.42196 0.42279 0.42761 0.43190 0.43560 0.44239 0.44889 0.45497 0.46327 0.46795 0.47546 0.47832 0.48812 0.49169 0.49524 0.49684 0.50390 0.51427 0.52038 0.52660 0.52921 0.54430 0.54807 0.55109 0.56104 0.56422 0.56585 0.57060 0.58081 0.58478 0.59285 0.59956 0.60026 0.60526 0.60978 0.61428 0.62370 0.62694 0.63414 0.63950 0.64586 0.64879 0.65471 0.65609 0.66529 0.67179 0.67603 0.68410 0.68936 0.69048 0.69976 0.70480 0.70778 0.71103 0.71727 0.72063 0.72386 0.72566 0.73459 0.74063 0.75017 0.75093 0.75520 0.76499 0.77314 0.77913 0.78595 0.80109 0.80547 0.81145 0.81452 0.81813 0.83648 0.83969 0.84610 0.84723 0.86602 0.86885 0.87259 0.88370 0.89416 0.90058 0.90612 0.91364 0.92366 0.92602 0.93223 0.93388 0.94090 0.95044 0.95380 0.96648 0.96910 0.97362 0.97999 0.98918 0.99337 1.00092 1.00784 1.01384 1.02050 1.02516 1.03304 1.04063 1.05348 1.05843 1.06342 1.07172 1.07986 1.09226 1.10056 1.10579 1.11279 1.11992 1.13583 1.13739 1.15026 1.16831 1.17931 1.18596 1.19245 1.19712 1.20068 1.21521 1.22204 1.22656 1.23079 1.24166 1.24652 1.25976 1.26256 1.26559 1.27339 1.27647 1.28162 1.29882 1.31173 1.32006 1.33284 1.34829 1.36194 1.37028 1.37379 1.38126 1.39398 1.40046 1.41141 1.41611 1.43554 1.44656 1.45375 1.45818 1.45870 1.48826 1.49540 1.50131 1.50785 1.51151 1.52177 1.53403 1.54227 1.54679 1.55145 1.56242 1.56550 1.57341 1.57922 1.58141 1.59104 1.60395 1.61242 1.61823 1.62047 1.62436 1.65012 1.65780 1.66726 1.67769 1.68165 1.68337 1.69334 1.69528 1.70473 1.71356 1.71523 1.72437 1.73905 1.73964 1.75512 1.75847 1.76730 1.77556 1.79547 1.80147 1.80440 1.81809 1.82484 1.82615 1.83856 1.84196 1.85018 1.85677 1.86953 1.89167 1.89973 1.90784 1.92564 1.93164 1.94799 1.95141 1.95168 1.96192 1.96706 1.98272 1.99176 2.00681 2.02003 2.02650 2.03599 2.05119 2.06156 2.06547 2.07031 2.08535 2.09840 2.11528 2.12649 2.13866 2.14832 2.16517 2.17511 2.18744 2.19987 2.20704 2.21623 2.23721 2.25968 2.27585 2.28841 2.30661 2.32043 2.33655 2.34537 2.35789 2.36997 2.38061 2.40192 2.40444 2.41391 2.42564 2.44305 2.46208 2.47389 2.48464 2.49506 2.50796 2.50995 2.53576 2.53897 2.54297 2.55459 2.56408 2.56866 2.57144 2.57678 2.58822 2.59233 2.61038 2.62983 2.65257 2.66058 2.67245 2.68317 2.69917 2.70049 2.70304 2.71864 2.73377 2.73873 2.74865 2.75742 2.76472 2.76861 2.77356 2.78113 2.79354 2.80444 2.81029 2.81611 2.81976 2.82333 2.83114 2.84724 2.85644 2.86144 2.86936 2.87146 2.88496 2.88783 2.89941 2.90265 2.91534 2.92348 2.92793 2.94130 2.94661 2.95135 2.96263 2.96540 2.97723 3.00256 3.01431 3.02110 3.02819 3.04316 3.04803 3.05946 3.08262 3.09934 3.10380 3.11935 3.13648 3.16668 3.21105 3.21785 3.22666 3.23995 3.28107 3.30275 3.32576 3.33504 3.34898 3.38581 3.39365 3.41577 3.42991 3.45161 3.49614 3.52788 3.53984 3.55317 3.55692 3.57667 3.58835 3.60772 3.61106 3.70181 3.71460 3.73317 3.78556 3.79504 3.80175 3.82299 3.83900 3.84157 3.85728 3.90233 3.90661 3.92347 3.95436 3.97145 4.01029 4.01551 4.02564 4.05580 4.07682 4.13581 4.16187 4.24958 4.28953 4.36978 4.38482 4.43945 4.56505 4.68843 4.75432 4.82835 4.97713 5.01482 5.06001 5.07825 5.08925 5.09791 5.13727 5.14498 5.17113 5.21340 5.25626 5.32348 5.32675 5.33888 5.35979 5.61575 5.81616 5.89238 8.20865 17.38703 17.42782 17.59141 23.56700 23.74446 23.83817 23.85111 23.89465 23.91633 23.91971 23.93951 23.94683 23.96829 24.01527 24.04975 24.07120 24.10145 24.16968 35.53813 35.60057 35.68257 35.72340 49.87909 49.89686 49.93181 50.00320 50.03000 189.32442 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 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.461456 -0.182607 -0.273446 -0.040471 -0.370677 -0.213738 -0.482410 -0.475970 -0.111253 -0.144611 0.087827 0.606241 0.000069 -0.095653 -0.411749 -0.349185 0.300627 -0.713249 -0.158064 0.487333 0.470497 -0.590834 -0.451306 -0.606036 -0.203876 0.202192 0.181112 0.178188 0.178153 0.402780 0.163638 0.169128 0.180341 0.179500 0.170043 0.191912 0.190447 0.181950 0.190403 0.186745 0.514556 -0.00000 4.2944 7.5280 6.6905 10.9487 -106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602 29.7210 -8.3313 -21.3897 3.4277 -19.7764 -5.2602 93.4238 137.9271 37.4032 -1.7792 15.3413 89.3956 -0.2244 20.0676 11.8594 3.6771 -6896.7756 -2604.3696 -1425.1225 288.6184 -120.5892 -121.8474 -34.0748 -111.8754 -8.3096 -1709.5520 -1473.8645 -730.2124 -58.7203 -67.1530 -33.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction sulfometuron-methyl CONF187 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.9711242 RMSD=2.908e-09 Dipole=1.949786,-2.3002782,-3.0760592 Quadrupole=22.3172439,-5.8288322,-16.4884117,-2.5677914,14.7834689,-0.8040987 PG=C01 [X(C15H16N4O5S1)] 0 -1.5621787288 0.3921309624 1.5683768729 0 -2.1222068976 1.4139036523 2.4477400572 0 -1.401012026 -0.9750755797 2.0674657606 0 -1.9676961862 -3.0121583215 -0.8410148828 0 -0.5246174697 2.9483826006 0.3479214693 0 -0.2334425342 -1.5898313974 -0.6464136519 0 -0.0056495109 0.8472424956 1.1258993195 0 1.574554892 2.1563050068 0.0099215143 0 3.7378877415 1.6926913761 -0.6102176754 0 2.4297621707 0.0236254277 0.4745124447 0 -2.540642692 0.3560130962 0.0560274699 0 -2.4575441793 -0.7187943674 -0.8443110927 0 -3.4517364831 1.3900284311 -0.1336367105 0 -3.3279074972 -0.7374029509 -1.9348388947 0 -4.2930244157 1.3659089591 -1.2445563943 0 -4.2337535222 0.302304017 -2.1390484021 0 0.2823882195 2.0399288037 0.4878496755 0 -1.4239274685 -1.7991465244 -0.7460838742 0 2.6243263243 1.2378325105 -0.0347546229 0 4.7641514887 0.8309807367 -0.6881371284 0 3.4472192505 -0.8505595852 0.391124686 0 4.6516644152 -0.4710282176 -0.1935728764 0 6.0204455438 1.3339140385 -1.3301487864 0 3.2030678233 -2.2176037719 0.9477566311 0 -1.0458055285 -4.1327345765 -0.8151217421 0 -3.508048735 2.1984882265 0.5824993709 0 -3.2796942225 -1.5645452255 -2.6323442628 0 -4.9975260457 2.1746543663 -1.397482026 0 -4.8936583887 0.2752920988 -2.9982991968 0 1.7704229337 3.0543593947 -0.4170934385 0 5.4783494407 -1.1654193905 -0.263099893 0 6.8000044472 0.5713511295 -1.3436390178 0 5.8134321103 1.6491676202 -2.3573764539 0 6.3898143734 2.2109426382 -0.7901815304 0 4.082884222 -2.854368772 0.8500464715 0 2.9276740489 -2.146929578 2.0043565525 0 2.3619636136 -2.6833629008 0.4253256916 0 -1.6704357518 -5.0180398275 -0.9097120584 0 -0.503081554 -4.1439107945 0.1309034975 0 -0.346909494 -4.0622510835 -1.6497256384 0 0.6956626395 0.0898559287 1.0250016561 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5622,.3921,1.5684;-2.1222,1.4139,2.4477;-1.401,-.9751,2.0675;-1.9677,-3.0122,-.841;-.5246,2.9484,.3479;-.2334,-1.5898,-.6464;-.0056,.8472,1.1259;1.5746,2.1563,.0099;3.7379,1.6927,-.6102;2.4298,.0236,.4745;-2.5406,.356,.056;-2.4575,-.7188,-.8443;-3.4517,1.39,-.1336;-3.3279,-.7374,-1.9348;-4.293,1.3659,-1.2446;-4.2338,.3023,-2.139;.2824,2.0399,.4879;-1.4239,-1.7991,-.7461;2.6243,1.2378,-.0348;4.7642,.831,-.6881;3.4472,-.8506,.3911;4.6517,-.471,-.1936;6.0204,1.3339,-1.3301;3.2031,-2.2176,.9478;-1.0458,-4.1327,-.8151;-3.508,2.1985,.5825;-3.2797,-1.5645,-2.6323;-4.9975,2.1747,-1.3975;-4.8937,.2753,-2.9983;1.7704,3.0544,-.4171;5.4783,-1.1654,-.2631;6.8,.5714,-1.3436;5.8134,1.6492,-2.3574;6.3898,2.2109,-.7902;4.0829,-2.8544,.85;2.9277,-2.1469,2.0044;2.362,-2.6834,.4253;-1.6704,-5.018,-.9097;-.5031,-4.1439,.1309;-.3469,-4.0623,-1.6497;.6957,.0899,1.025; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 sulfometuron-methyl CONF187 octanol 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 679 A 654 A 654 1042 679 95 95 2477.1557020742 41 41 41 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 -0.0461597960 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.459771 0.000000 1.464349 2.524273 0.000000 4.190322 5.516322 3.595844 0.000000 3.016698 3.052238 4.372462 6.246927 0.000000 3.255612 4.707828 3.017662 2.251337 4.654984 0.000000 1.680981 2.558942 2.480812 4.755350 2.299862 3.021972 0.000000 3.921759 4.490007 4.784666 6.323342 2.268955 4.211077 2.335829 0.000000 5.876090 6.615855 6.379284 7.398822 4.545739 5.152449 4.212239 2.297720 0.000000 4.155470 5.152371 4.267287 5.503111 4.159157 3.309438 2.652146 2.344258 2.381935 0.000000 1.801637 2.648492 2.667665 3.532355 3.296959 3.098856 2.795017 4.491996 6.453723 4.999053 0.000000 2.803016 3.936807 3.108116 2.345097 4.313445 2.396768 3.513686 5.025309 6.652326 5.116273 1.404538 0.000000 2.731863 2.903743 3.826753 4.699150 3.350879 4.415871 3.708984 5.086393 7.211756 6.068684 1.391133 2.437337 0.000000 4.082422 5.028800 4.448354 2.867253 5.162794 3.458668 4.787130 6.015794 7.588507 6.287678 2.403933 1.395396 2.790274 0.000000 4.039598 4.283434 4.981309 4.973678 4.386468 5.057112 4.926425 6.052018 8.062551 7.067728 2.404631 2.806274 1.393732 2.414925 0.000000 4.570600 5.170388 5.229807 4.219664 5.190804 4.670184 5.369703 6.464661 8.235142 7.163156 2.772700 2.423614 2.411715 1.394005 1.391001 0.000000 2.699112 3.164673 3.797272 5.687912 1.223162 3.837681 1.382958 1.382626 3.642362 2.945653 3.315350 4.110041 3.840873 5.159189 4.938617 5.505949 0.000000 3.190226 4.583863 2.931839 1.332702 4.954255 1.212848 3.538249 5.020761 6.233436 4.434329 2.556394 1.498390 3.828569 2.483058 4.300903 3.775125 4.378653 0.000000 4.562024 5.359418 5.051697 6.308657 3.603924 4.066528 2.901112 1.395567 1.333444 1.330980 5.240492 5.505377 6.078773 6.552935 7.023515 7.234399 2.530049 5.110537 0.000000 6.731040 7.589167 6.990310 7.753120 5.790327 5.553199 5.103136 3.523818 1.342324 2.730009 7.357948 7.387766 8.253534 8.336397 9.090005 9.129454 4.788601 6.724080 2.274047 0.000000 5.293795 6.354209 5.131371 5.959193 5.496300 3.894904 3.917235 3.562783 2.748691 1.344013 6.117401 6.034061 7.272634 7.164165 8.215811 8.168734 4.287241 5.091280 2.284712 2.393051 0.000000 6.516238 7.510981 6.480837 7.119864 6.227317 5.032003 5.016913 4.051283 2.385427 2.372313 7.244003 7.143227 8.314579 8.171691 9.191646 9.128722 5.085255 6.243555 2.656224 1.397310 1.391619 0.000000 8.172184 8.976727 8.482526 9.107031 6.946962 6.937355 6.525553 4.715725 2.420143 4.226898 8.727543 8.736473 9.547619 9.594150 10.313875 10.337656 6.060435 8.097894 3.636056 1.497797 3.788958 2.534400 0.000000 5.468406 6.617881 4.898487 5.528817 6.398660 3.839932 4.440820 4.760532 4.243080 2.417658 6.356799 6.123762 7.646623 7.290678 8.592974 8.437097 5.183480 4.945027 3.638724 3.795655 1.496081 2.539998 5.073436 0.000000 5.140245 6.524577 4.290256 1.451290 7.194896 2.674837 5.445150 6.862871 7.540643 5.569386 4.810644 3.694434 6.062494 4.241466 6.400307 5.620086 6.446984 2.365032 6.551476 7.642656 5.693415 6.801146 8.948821 4.982810 0.000000 2.832188 2.452601 4.088549 5.616931 3.085163 5.156029 3.793145 5.114928 7.360842 6.324499 2.146570 3.413193 1.081494 3.871550 2.155808 3.395436 3.794932 4.699976 6.237779 8.480206 7.596649 8.620297 9.756942 8.042037 6.935443 0.000000 4.942115 6.001516 5.095600 2.650619 6.069510 3.636511 5.537191 6.662584 7.996564 6.691243 3.385570 2.142029 3.873325 1.083052 3.397110 2.153763 5.951157 2.656480 7.032656 8.615216 7.409622 8.369578 9.827990 7.434367 3.858517 4.954572 0.000000 4.875994 4.861269 5.904369 6.032624 4.863332 6.118165 5.748766 6.721114 8.784050 7.955872 3.384734 3.889672 2.145322 3.399479 1.083410 2.153826 5.608041 5.383867 7.799186 9.879219 9.146844 10.077495 11.050207 9.593843 7.465815 2.477789 4.296213 0.000000 5.653931 6.215845 6.278851 4.901271 6.118098 5.543254 6.420963 7.377356 9.067279 8.109022 3.856437 3.400371 3.395301 2.146643 2.150772 1.083751 6.485263 4.627613 8.138131 9.945800 9.073366 9.976807 11.091486 9.345740 6.245233 4.294265 2.474632 2.486158 0.000000 4.704868 5.104011 5.698015 7.138339 2.421506 5.063257 3.225930 1.013513 2.400490 3.227234 5.107857 5.682861 5.488287 6.532533 6.348303 6.825619 2.015500 5.819676 2.043307 3.738889 4.325882 4.558494 4.675072 5.631064 7.729417 5.440033 7.193421 6.894938 7.667843 0.000000 7.439711 8.471719 7.265905 7.693375 7.302898 5.740350 6.004529 5.133031 3.364297 3.354368 8.168282 7.969673 9.289430 8.973743 10.141530 9.999917 6.151113 6.948116 3.738076 2.162487 2.156997 1.081860 2.771124 2.783913 7.188483 9.632563 9.081627 11.053818 10.822916 5.619517 0.000000 8.856527 9.730894 9.015750 9.485080 7.884272 7.390955 7.245113 5.625791 3.342435 4.764944 9.447387 9.360342 10.355314 10.229221 11.121890 11.065662 6.927510 8.579591 4.426473 2.154481 4.033907 2.650391 1.090594 5.095755 9.163214 10.611953 10.383792 11.906100 11.813861 5.685113 2.435305 0.000000 8.449338 9.280025 8.860817 9.196373 7.012665 7.069880 6.829202 4.881533 2.713364 4.702255 8.791321 8.735311 9.531816 9.457185 10.171483 10.139411 6.232211 8.177194 3.966631 2.134661 4.404754 3.244531 1.094274 5.717502 9.102642 9.789516 9.648238 10.866202 10.813885 4.699488 3.524227 1.778392 0.000000 8.491470 9.141877 8.888973 9.855524 7.046167 7.637675 6.814177 4.881585 2.708078 4.697427 9.160235 9.319981 9.897529 10.219447 10.725837 10.877616 6.242056 8.782786 3.961883 2.134827 4.407624 3.251165 1.094156 5.726064 9.774012 9.992602 10.542640 11.403581 11.659300 4.710555 3.536722 1.778435 1.761791 0.000000 6.551526 7.698956 5.923426 6.284434 7.426515 4.740161 5.522149 5.666073 4.788230 3.340163 7.403251 7.085812 8.703623 8.194935 9.610096 9.384335 6.207182 5.829760 4.433551 4.051165 2.151727 2.663262 5.103833 1.090456 5.541702 9.122785 8.246105 10.620561 10.255869 6.470409 2.457431 4.891887 5.793462 5.802556 0.000000 5.176455 6.194951 4.484947 5.727950 6.373719 4.162884 4.282656 4.932193 4.715414 2.701786 6.321645 6.257400 7.601182 7.525711 8.662214 8.628592 5.179490 5.159681 3.963156 4.414762 2.133781 3.257558 5.727166 1.094185 5.261313 7.894483 7.769787 9.646626 9.595153 5.852867 3.551150 5.795953 6.462404 6.227914 1.779723 0.000000 5.115088 6.401995 4.446893 4.523017 6.328894 3.013398 4.308314 4.920870 4.702698 2.708284 5.780116 5.357160 7.120679 6.460013 7.967056 7.680736 5.161204 4.060420 3.956802 4.400104 2.130286 3.243484 5.710052 1.094222 3.905417 7.636375 6.513786 9.004724 8.550959 5.829327 3.534111 5.780883 6.198942 6.454089 1.780786 1.761002 0.000000 5.951688 7.269558 5.028095 2.028951 8.146068 3.726512 6.427812 7.927605 8.624011 6.644252 5.529047 4.371193 6.696168 4.703398 6.909768 6.032240 7.455308 3.232463 7.638486 8.698508 6.726846 7.820302 9.983674 5.919769 1.087601 7.594853 4.181363 7.939918 6.539933 8.788960 8.146528 10.157654 10.126977 10.827747 6.393662 6.154485 4.846987 0.000000 4.874802 6.235271 3.820742 2.090594 7.095646 2.683328 5.113616 6.635053 7.252655 5.107641 4.940301 4.062313 6.276068 4.883772 6.827420 6.232128 6.243737 2.667393 6.226659 7.291373 5.149636 6.337725 8.642780 4.255990 1.090705 7.032766 4.690228 7.903180 6.971257 7.568634 6.693591 8.817201 8.924665 9.420434 4.817797 4.389515 3.229298 1.791563 0.000000 5.628018 7.066058 4.945634 2.093719 7.291856 2.670650 5.650104 6.716911 7.133408 5.377423 5.219494 4.035118 6.454907 4.474623 6.723162 5.864839 6.496295 2.664241 6.287071 7.140820 5.373588 6.324793 8.352481 4.769903 1.090865 7.360196 3.975588 7.784013 6.426963 7.526528 6.651918 8.523047 8.430355 9.245281 5.227898 5.267226 3.680376 1.792449 1.789329 0.000000 2.341895 3.423109 2.572325 4.494217 3.180990 2.545234 1.037137 2.464356 3.807645 1.820584 3.388720 3.753793 4.498201 5.063016 5.627273 5.861356 2.064488 3.346302 2.482071 4.476239 2.976112 4.177256 5.953799 3.408433 4.924331 4.723699 5.649485 6.528952 6.889256 3.467424 5.109698 6.565462 6.329573 6.341708 4.491363 3.308205 3.290427 5.952490 4.490120 5.047882 0.000000 C15H16N4O5S 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5494,-.7702,-1.4824;-2.0027,-1.9743,-2.1719;-1.502,.4995,-2.2104;-2.2928,2.9478,.3017;-.3089,-2.9741,.1621;-.4365,1.6751,.3565;.0342,-1.0003,-.9675;1.7063,-1.95,.3585;3.81,-1.1938,.8897;2.3765,.1389,-.4678;-2.5509,-.5622,.0007;-2.5776,.6547,.7015;-3.3698,-1.6258,.3661;-3.4633,.7825,1.7722;-4.2273,-1.4865,1.4559;-4.2766,-.2837,2.153;.4166,-2.0345,-.1326;-1.6423,1.7905,.4182;2.6697,-.9469,.2439;4.7545,-.2428,.8176;3.3111,1.1023,-.5366;4.535,.9391,.1052;6.0401,-.5125,1.5372;2.9556,2.3254,-1.3214;-1.4735,4.1255,.0825;-3.3429,-2.5473,-.1993;-3.4996,1.7183,2.3161;-4.8598,-2.3168,1.7463;-4.9498,-.1686,2.9944;1.9741,-2.7398,.9345;5.2957,1.7066,.0538;6.7488,.308,1.4188;5.8456,-.6634,2.6035;6.4942,-1.4326,1.1572;3.7739,3.046,-1.3351;2.7043,2.0493,-2.3499;2.0684,2.7966,-.8876;-2.1755,4.954,.0224;-.919,4.0223,-.851;-.7844,4.263,.9169;.664,-.1769,-.9989; 0.3228814 0.1425907 0.1221402 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= 654 RedAO= T EigKep= 1.37D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.40D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.97112420769 -1574.97112421 1 1.569762088136e+03 -8.650389011526e+03 3.028543356351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323685957 LenY= 11323224237 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 4.6009 269.48 0.0413 0.000 95 96 0.69882 -1574.80204576 2 Singlet-A 4.7436 261.37 0.0049 0.000 94 96 0.17961 94 97 0.67344 3 Singlet-A 4.8713 254.52 0.0788 0.000 89 99 0.13300 93 96 0.25076 95 97 0.61935 4 Singlet-A 4.9091 252.56 0.0807 0.000 91 96 -0.11472 92 96 0.22225 92 98 -0.17657 93 96 0.51221 94 96 -0.11777 95 97 -0.27537 5 Singlet-A 5.0406 245.97 0.0020 0.000 93 96 0.11198 94 96 0.60111 94 97 -0.15992 94 98 0.11703 94 99 0.27274 6 Singlet-A 5.1122 242.52 0.0316 0.000 90 96 -0.18557 91 96 0.38563 92 96 0.41667 92 98 -0.10029 93 96 -0.11410 93 98 0.24288 7 Singlet-A 5.2596 235.73 0.0207 0.000 91 96 0.12413 92 96 -0.13204 94 96 -0.28152 94 98 0.24338 94 99 0.54126 8 Singlet-A 5.2728 235.14 0.1815 0.000 90 96 -0.10647 91 96 0.38101 92 96 -0.35246 93 96 0.20836 94 99 -0.17786 95 98 0.24667 95 99 0.20867 9 Singlet-A 5.3786 230.51 0.2729 0.000 91 96 -0.19497 92 96 0.17729 93 96 -0.17580 95 98 0.57838 95 99 0.21143 10 Singlet-A 5.4581 227.16 0.2261 0.000 95 98 -0.29975 95 99 0.61752 PT20638.700S Mon Sep 9 11:37:45 2024 -89.09481 -19.18670 -19.14109 -19.14098 -19.13134 -19.11717 -14.36987 -14.36600 -14.32824 -14.32432 -10.33733 -10.32655 -10.29885 -10.24280 -10.24147 -10.23606 -10.22481 -10.22404 -10.20458 -10.20135 -10.19788 -10.19629 -10.18259 -10.16896 -10.16882 -8.15554 -6.11870 -6.11797 -6.11641 -1.14858 -1.12883 -1.08487 -1.04180 -1.03496 -1.02487 -0.95608 -0.93194 -0.91256 -0.89511 -0.81236 -0.79957 -0.79355 -0.75531 -0.73827 -0.71732 -0.71196 -0.68051 -0.65585 -0.64462 -0.62159 -0.60993 -0.58462 -0.57076 -0.56560 -0.55016 -0.54203 -0.52154 -0.51088 -0.50528 -0.49844 -0.48940 -0.48677 -0.48507 -0.48020 -0.46934 -0.46080 -0.45682 -0.45165 -0.43401 -0.42573 -0.42155 -0.41549 -0.41100 -0.40541 -0.40199 -0.39770 -0.39301 -0.38320 -0.38053 -0.37582 -0.37199 -0.35442 -0.34390 -0.33870 -0.33091 -0.32892 -0.32410 -0.32183 -0.31246 -0.30550 -0.30131 -0.28538 -0.27992 -0.27584 -0.25881 -0.07079 -0.05315 -0.04368 -0.03828 -0.00300 0.00279 0.00888 0.01422 0.01490 0.02204 0.02548 0.02890 0.03372 0.03563 0.03922 0.04418 0.04527 0.04911 0.05213 0.05375 0.05844 0.06267 0.06550 0.06924 0.07244 0.07581 0.07724 0.08093 0.08230 0.08632 0.08751 0.09007 0.09641 0.10069 0.10306 0.10452 0.10913 0.11327 0.11748 0.12026 0.12398 0.12585 0.12964 0.13139 0.13471 0.13622 0.13849 0.14658 0.14795 0.15165 0.15349 0.15697 0.16023 0.16681 0.16872 0.17050 0.17383 0.17609 0.17848 0.18187 0.18527 0.18762 0.19186 0.19448 0.19915 0.20008 0.20216 0.20526 0.20710 0.21043 0.21170 0.21276 0.21381 0.21821 0.21985 0.22167 0.22664 0.22904 0.23076 0.23417 0.23563 0.23824 0.24372 0.24453 0.24591 0.24688 0.25007 0.25497 0.25942 0.26171 0.26596 0.26805 0.26965 0.27200 0.27748 0.28001 0.28162 0.28484 0.28772 0.29284 0.29550 0.29915 0.29987 0.30202 0.30812 0.31017 0.31414 0.31773 0.31985 0.32239 0.32914 0.33146 0.33398 0.34098 0.34280 0.34520 0.34984 0.35229 0.35399 0.35887 0.36088 0.36583 0.36919 0.37421 0.37655 0.38185 0.38938 0.39081 0.39314 0.39578 0.40114 0.40948 0.41007 0.42196 0.42279 0.42761 0.43190 0.43560 0.44239 0.44889 0.45497 0.46327 0.46795 0.47546 0.47832 0.48812 0.49169 0.49524 0.49684 0.50390 0.51427 0.52038 0.52660 0.52921 0.54430 0.54807 0.55109 0.56104 0.56422 0.56585 0.57060 0.58081 0.58478 0.59285 0.59956 0.60026 0.60526 0.60978 0.61428 0.62370 0.62694 0.63414 0.63950 0.64586 0.64879 0.65471 0.65609 0.66529 0.67179 0.67603 0.68410 0.68936 0.69048 0.69976 0.70480 0.70778 0.71103 0.71727 0.72063 0.72386 0.72566 0.73459 0.74063 0.75017 0.75093 0.75520 0.76499 0.77314 0.77913 0.78595 0.80109 0.80547 0.81145 0.81452 0.81813 0.83648 0.83969 0.84610 0.84723 0.86602 0.86885 0.87259 0.88370 0.89416 0.90058 0.90612 0.91364 0.92366 0.92602 0.93223 0.93388 0.94090 0.95044 0.95380 0.96648 0.96910 0.97362 0.97999 0.98918 0.99337 1.00092 1.00784 1.01384 1.02050 1.02516 1.03304 1.04063 1.05348 1.05843 1.06342 1.07172 1.07986 1.09226 1.10056 1.10579 1.11279 1.11992 1.13583 1.13739 1.15026 1.16831 1.17931 1.18596 1.19245 1.19712 1.20068 1.21521 1.22204 1.22656 1.23079 1.24166 1.24652 1.25976 1.26256 1.26559 1.27339 1.27647 1.28162 1.29882 1.31173 1.32006 1.33284 1.34829 1.36194 1.37028 1.37379 1.38126 1.39398 1.40046 1.41141 1.41611 1.43554 1.44656 1.45375 1.45818 1.45870 1.48826 1.49540 1.50131 1.50785 1.51151 1.52177 1.53403 1.54227 1.54679 1.55145 1.56242 1.56550 1.57341 1.57922 1.58141 1.59104 1.60395 1.61242 1.61823 1.62047 1.62436 1.65012 1.65780 1.66726 1.67769 1.68165 1.68337 1.69334 1.69528 1.70473 1.71356 1.71523 1.72437 1.73905 1.73964 1.75512 1.75847 1.76730 1.77556 1.79547 1.80147 1.80440 1.81809 1.82484 1.82615 1.83856 1.84196 1.85018 1.85677 1.86953 1.89167 1.89973 1.90784 1.92564 1.93164 1.94799 1.95141 1.95168 1.96192 1.96706 1.98272 1.99176 2.00681 2.02003 2.02650 2.03599 2.05119 2.06156 2.06547 2.07031 2.08535 2.09840 2.11528 2.12649 2.13866 2.14832 2.16517 2.17511 2.18744 2.19987 2.20704 2.21623 2.23721 2.25968 2.27585 2.28841 2.30661 2.32043 2.33655 2.34537 2.35789 2.36997 2.38061 2.40192 2.40444 2.41391 2.42564 2.44305 2.46208 2.47389 2.48464 2.49506 2.50796 2.50995 2.53576 2.53897 2.54297 2.55459 2.56408 2.56866 2.57144 2.57678 2.58822 2.59233 2.61038 2.62983 2.65257 2.66058 2.67245 2.68317 2.69917 2.70049 2.70304 2.71864 2.73377 2.73873 2.74865 2.75742 2.76472 2.76861 2.77356 2.78113 2.79354 2.80444 2.81029 2.81611 2.81976 2.82333 2.83114 2.84724 2.85644 2.86144 2.86936 2.87146 2.88496 2.88783 2.89941 2.90265 2.91534 2.92348 2.92793 2.94130 2.94661 2.95135 2.96263 2.96540 2.97723 3.00256 3.01431 3.02110 3.02819 3.04316 3.04803 3.05946 3.08262 3.09934 3.10380 3.11935 3.13648 3.16668 3.21105 3.21785 3.22666 3.23995 3.28107 3.30275 3.32576 3.33504 3.34898 3.38581 3.39365 3.41577 3.42991 3.45161 3.49614 3.52788 3.53984 3.55317 3.55692 3.57667 3.58835 3.60772 3.61106 3.70181 3.71460 3.73317 3.78556 3.79504 3.80175 3.82299 3.83900 3.84157 3.85728 3.90233 3.90661 3.92347 3.95436 3.97145 4.01029 4.01551 4.02564 4.05580 4.07682 4.13581 4.16187 4.24958 4.28953 4.36978 4.38482 4.43945 4.56505 4.68843 4.75432 4.82835 4.97713 5.01482 5.06001 5.07825 5.08925 5.09791 5.13727 5.14498 5.17113 5.21340 5.25626 5.32348 5.32675 5.33888 5.35979 5.61575 5.81616 5.89238 8.20865 17.38703 17.42782 17.59141 23.56700 23.74446 23.83817 23.85111 23.89465 23.91633 23.91971 23.93951 23.94683 23.96829 24.01527 24.04975 24.07120 24.10145 24.16968 35.53813 35.60057 35.68257 35.72340 49.87909 49.89686 49.93181 50.00320 50.03000 189.32442 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 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.461456 -0.182607 -0.273446 -0.040471 -0.370677 -0.213738 -0.482410 -0.475970 -0.111253 -0.144611 0.087827 0.606241 0.000069 -0.095653 -0.411749 -0.349185 0.300627 -0.713249 -0.158064 0.487333 0.470497 -0.590834 -0.451306 -0.606036 -0.203876 0.202192 0.181112 0.178188 0.178153 0.402780 0.163638 0.169128 0.180341 0.179500 0.170043 0.191912 0.190447 0.181950 0.190403 0.186745 0.514556 -0.00000 4.2944 7.5280 6.6905 10.9487 -106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602 29.7210 -8.3313 -21.3897 3.4277 -19.7764 -5.2602 93.4238 137.9271 37.4032 -1.7792 15.3413 89.3956 -0.2244 20.0676 11.8594 3.6771 -6896.7756 -2604.3696 -1425.1225 288.6184 -120.5892 -121.8474 -34.0748 -111.8754 -8.3096 -1709.5520 -1473.8645 -730.2124 -58.7203 -67.1530 -33.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum sulfometuron-methyl CONF187 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.9711242 RMSD=4.083e-09 PG=C01 [X(C15H16N4O5S1)] 0 -1.5621787288 0.3921309624 1.5683768729 0 -2.1222068976 1.4139036523 2.4477400572 0 -1.401012026 -0.9750755797 2.0674657606 0 -1.9676961862 -3.0121583215 -0.8410148828 0 -0.5246174697 2.9483826006 0.3479214693 0 -0.2334425342 -1.5898313974 -0.6464136519 0 -0.0056495109 0.8472424956 1.1258993195 0 1.574554892 2.1563050068 0.0099215143 0 3.7378877415 1.6926913761 -0.6102176754 0 2.4297621707 0.0236254277 0.4745124447 0 -2.540642692 0.3560130962 0.0560274699 0 -2.4575441793 -0.7187943674 -0.8443110927 0 -3.4517364831 1.3900284311 -0.1336367105 0 -3.3279074972 -0.7374029509 -1.9348388947 0 -4.2930244157 1.3659089591 -1.2445563943 0 -4.2337535222 0.302304017 -2.1390484021 0 0.2823882195 2.0399288037 0.4878496755 0 -1.4239274685 -1.7991465244 -0.7460838742 0 2.6243263243 1.2378325105 -0.0347546229 0 4.7641514887 0.8309807367 -0.6881371284 0 3.4472192505 -0.8505595852 0.391124686 0 4.6516644152 -0.4710282176 -0.1935728764 0 6.0204455438 1.3339140385 -1.3301487864 0 3.2030678233 -2.2176037719 0.9477566311 0 -1.0458055285 -4.1327345765 -0.8151217421 0 -3.508048735 2.1984882265 0.5824993709 0 -3.2796942225 -1.5645452255 -2.6323442628 0 -4.9975260457 2.1746543663 -1.397482026 0 -4.8936583887 0.2752920988 -2.9982991968 0 1.7704229337 3.0543593947 -0.4170934385 0 5.4783494407 -1.1654193905 -0.263099893 0 6.8000044472 0.5713511295 -1.3436390178 0 5.8134321103 1.6491676202 -2.3573764539 0 6.3898143734 2.2109426382 -0.7901815304 0 4.082884222 -2.854368772 0.8500464715 0 2.9276740489 -2.146929578 2.0043565525 0 2.3619636136 -2.6833629008 0.4253256916 0 -1.6704357518 -5.0180398275 -0.9097120584 0 -0.503081554 -4.1439107945 0.1309034975 0 -0.346909494 -4.0622510835 -1.6497256384 0 0.6956626395 0.0898559287 1.0250016561 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5622,.3921,1.5684;-2.1222,1.4139,2.4477;-1.401,-.9751,2.0675;-1.9677,-3.0122,-.841;-.5246,2.9484,.3479;-.2334,-1.5898,-.6464;-.0056,.8472,1.1259;1.5746,2.1563,.0099;3.7379,1.6927,-.6102;2.4298,.0236,.4745;-2.5406,.356,.056;-2.4575,-.7188,-.8443;-3.4517,1.39,-.1336;-3.3279,-.7374,-1.9348;-4.293,1.3659,-1.2446;-4.2338,.3023,-2.139;.2824,2.0399,.4879;-1.4239,-1.7991,-.7461;2.6243,1.2378,-.0348;4.7642,.831,-.6881;3.4472,-.8506,.3911;4.6517,-.471,-.1936;6.0204,1.3339,-1.3301;3.2031,-2.2176,.9478;-1.0458,-4.1327,-.8151;-3.508,2.1985,.5825;-3.2797,-1.5645,-2.6323;-4.9975,2.1747,-1.3975;-4.8937,.2753,-2.9983;1.7704,3.0544,-.4171;5.4783,-1.1654,-.2631;6.8,.5714,-1.3436;5.8134,1.6492,-2.3574;6.3898,2.2109,-.7902;4.0829,-2.8544,.85;2.9277,-2.1469,2.0044;2.362,-2.6834,.4253;-1.6704,-5.018,-.9097;-.5031,-4.1439,.1309;-.3469,-4.0623,-1.6497;.6957,.0899,1.025; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sulfometuron-methyl CONF187 octanol 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1277 A 1127 A 1127 1640 1277 95 95 2477.1557020742 41 41 41 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 -0.0461597960 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.459771 0.000000 1.464349 2.524273 0.000000 4.190322 5.516322 3.595844 0.000000 3.016698 3.052238 4.372462 6.246927 0.000000 3.255612 4.707828 3.017662 2.251337 4.654984 0.000000 1.680981 2.558942 2.480812 4.755350 2.299862 3.021972 0.000000 3.921759 4.490007 4.784666 6.323342 2.268955 4.211077 2.335829 0.000000 5.876090 6.615855 6.379284 7.398822 4.545739 5.152449 4.212239 2.297720 0.000000 4.155470 5.152371 4.267287 5.503111 4.159157 3.309438 2.652146 2.344258 2.381935 0.000000 1.801637 2.648492 2.667665 3.532355 3.296959 3.098856 2.795017 4.491996 6.453723 4.999053 0.000000 2.803016 3.936807 3.108116 2.345097 4.313445 2.396768 3.513686 5.025309 6.652326 5.116273 1.404538 0.000000 2.731863 2.903743 3.826753 4.699150 3.350879 4.415871 3.708984 5.086393 7.211756 6.068684 1.391133 2.437337 0.000000 4.082422 5.028800 4.448354 2.867253 5.162794 3.458668 4.787130 6.015794 7.588507 6.287678 2.403933 1.395396 2.790274 0.000000 4.039598 4.283434 4.981309 4.973678 4.386468 5.057112 4.926425 6.052018 8.062551 7.067728 2.404631 2.806274 1.393732 2.414925 0.000000 4.570600 5.170388 5.229807 4.219664 5.190804 4.670184 5.369703 6.464661 8.235142 7.163156 2.772700 2.423614 2.411715 1.394005 1.391001 0.000000 2.699112 3.164673 3.797272 5.687912 1.223162 3.837681 1.382958 1.382626 3.642362 2.945653 3.315350 4.110041 3.840873 5.159189 4.938617 5.505949 0.000000 3.190226 4.583863 2.931839 1.332702 4.954255 1.212848 3.538249 5.020761 6.233436 4.434329 2.556394 1.498390 3.828569 2.483058 4.300903 3.775125 4.378653 0.000000 4.562024 5.359418 5.051697 6.308657 3.603924 4.066528 2.901112 1.395567 1.333444 1.330980 5.240492 5.505377 6.078773 6.552935 7.023515 7.234399 2.530049 5.110537 0.000000 6.731040 7.589167 6.990310 7.753120 5.790327 5.553199 5.103136 3.523818 1.342324 2.730009 7.357948 7.387766 8.253534 8.336397 9.090005 9.129454 4.788601 6.724080 2.274047 0.000000 5.293795 6.354209 5.131371 5.959193 5.496300 3.894904 3.917235 3.562783 2.748691 1.344013 6.117401 6.034061 7.272634 7.164165 8.215811 8.168734 4.287241 5.091280 2.284712 2.393051 0.000000 6.516238 7.510981 6.480837 7.119864 6.227317 5.032003 5.016913 4.051283 2.385427 2.372313 7.244003 7.143227 8.314579 8.171691 9.191646 9.128722 5.085255 6.243555 2.656224 1.397310 1.391619 0.000000 8.172184 8.976727 8.482526 9.107031 6.946962 6.937355 6.525553 4.715725 2.420143 4.226898 8.727543 8.736473 9.547619 9.594150 10.313875 10.337656 6.060435 8.097894 3.636056 1.497797 3.788958 2.534400 0.000000 5.468406 6.617881 4.898487 5.528817 6.398660 3.839932 4.440820 4.760532 4.243080 2.417658 6.356799 6.123762 7.646623 7.290678 8.592974 8.437097 5.183480 4.945027 3.638724 3.795655 1.496081 2.539998 5.073436 0.000000 5.140245 6.524577 4.290256 1.451290 7.194896 2.674837 5.445150 6.862871 7.540643 5.569386 4.810644 3.694434 6.062494 4.241466 6.400307 5.620086 6.446984 2.365032 6.551476 7.642656 5.693415 6.801146 8.948821 4.982810 0.000000 2.832188 2.452601 4.088549 5.616931 3.085163 5.156029 3.793145 5.114928 7.360842 6.324499 2.146570 3.413193 1.081494 3.871550 2.155808 3.395436 3.794932 4.699976 6.237779 8.480206 7.596649 8.620297 9.756942 8.042037 6.935443 0.000000 4.942115 6.001516 5.095600 2.650619 6.069510 3.636511 5.537191 6.662584 7.996564 6.691243 3.385570 2.142029 3.873325 1.083052 3.397110 2.153763 5.951157 2.656480 7.032656 8.615216 7.409622 8.369578 9.827990 7.434367 3.858517 4.954572 0.000000 4.875994 4.861269 5.904369 6.032624 4.863332 6.118165 5.748766 6.721114 8.784050 7.955872 3.384734 3.889672 2.145322 3.399479 1.083410 2.153826 5.608041 5.383867 7.799186 9.879219 9.146844 10.077495 11.050207 9.593843 7.465815 2.477789 4.296213 0.000000 5.653931 6.215845 6.278851 4.901271 6.118098 5.543254 6.420963 7.377356 9.067279 8.109022 3.856437 3.400371 3.395301 2.146643 2.150772 1.083751 6.485263 4.627613 8.138131 9.945800 9.073366 9.976807 11.091486 9.345740 6.245233 4.294265 2.474632 2.486158 0.000000 4.704868 5.104011 5.698015 7.138339 2.421506 5.063257 3.225930 1.013513 2.400490 3.227234 5.107857 5.682861 5.488287 6.532533 6.348303 6.825619 2.015500 5.819676 2.043307 3.738889 4.325882 4.558494 4.675072 5.631064 7.729417 5.440033 7.193421 6.894938 7.667843 0.000000 7.439711 8.471719 7.265905 7.693375 7.302898 5.740350 6.004529 5.133031 3.364297 3.354368 8.168282 7.969673 9.289430 8.973743 10.141530 9.999917 6.151113 6.948116 3.738076 2.162487 2.156997 1.081860 2.771124 2.783913 7.188483 9.632563 9.081627 11.053818 10.822916 5.619517 0.000000 8.856527 9.730894 9.015750 9.485080 7.884272 7.390955 7.245113 5.625791 3.342435 4.764944 9.447387 9.360342 10.355314 10.229221 11.121890 11.065662 6.927510 8.579591 4.426473 2.154481 4.033907 2.650391 1.090594 5.095755 9.163214 10.611953 10.383792 11.906100 11.813861 5.685113 2.435305 0.000000 8.449338 9.280025 8.860817 9.196373 7.012665 7.069880 6.829202 4.881533 2.713364 4.702255 8.791321 8.735311 9.531816 9.457185 10.171483 10.139411 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4.255990 1.090705 7.032766 4.690228 7.903180 6.971257 7.568634 6.693591 8.817201 8.924665 9.420434 4.817797 4.389515 3.229298 1.791563 0.000000 5.628018 7.066058 4.945634 2.093719 7.291856 2.670650 5.650104 6.716911 7.133408 5.377423 5.219494 4.035118 6.454907 4.474623 6.723162 5.864839 6.496295 2.664241 6.287071 7.140820 5.373588 6.324793 8.352481 4.769903 1.090865 7.360196 3.975588 7.784013 6.426963 7.526528 6.651918 8.523047 8.430355 9.245281 5.227898 5.267226 3.680376 1.792449 1.789329 0.000000 2.341895 3.423109 2.572325 4.494217 3.180990 2.545234 1.037137 2.464356 3.807645 1.820584 3.388720 3.753793 4.498201 5.063016 5.627273 5.861356 2.064488 3.346302 2.482071 4.476239 2.976112 4.177256 5.953799 3.408433 4.924331 4.723699 5.649485 6.528952 6.889256 3.467424 5.109698 6.565462 6.329573 6.341708 4.491363 3.308205 3.290427 5.952490 4.490120 5.047882 0.000000 C15H16N4O5S 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 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5494,-.7702,-1.4824;-2.0027,-1.9743,-2.1719;-1.502,.4995,-2.2104;-2.2928,2.9478,.3017;-.3089,-2.9741,.1621;-.4365,1.6751,.3565;.0342,-1.0003,-.9675;1.7063,-1.95,.3585;3.81,-1.1938,.8897;2.3765,.1389,-.4678;-2.5509,-.5622,.0007;-2.5776,.6547,.7015;-3.3698,-1.6258,.3661;-3.4633,.7825,1.7722;-4.2273,-1.4865,1.4559;-4.2766,-.2837,2.153;.4166,-2.0345,-.1326;-1.6423,1.7905,.4182;2.6697,-.9469,.2439;4.7545,-.2428,.8176;3.3111,1.1023,-.5366;4.535,.9391,.1052;6.0401,-.5125,1.5372;2.9556,2.3254,-1.3214;-1.4735,4.1255,.0825;-3.3429,-2.5473,-.1993;-3.4996,1.7183,2.3161;-4.8598,-2.3168,1.7463;-4.9498,-.1686,2.9944;1.9741,-2.7398,.9345;5.2957,1.7066,.0538;6.7488,.308,1.4188;5.8456,-.6634,2.6035;6.4942,-1.4326,1.1572;3.7739,3.046,-1.3351;2.7043,2.0493,-2.3499;2.0684,2.7966,-.8876;-2.1755,4.954,.0224;-.919,4.0223,-.851;-.7844,4.263,.9169;.664,-.1769,-.9989; 0.3228814 0.1425907 0.1221402 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= 1127 RedAO= T EigKep= 1.14D-06 NBF= 1127 NBsUse= 1124 1.00D-06 EigRej= 9.21D-07 NBFU= 1124 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= 1248 1241 1241 1241 1248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.97600520032 -1575.10169557035 -0.125690370037 -1575.09798976101 0.003705809342 -1575.10441902176 -0.006429260745 -1575.10456667433 -0.000147652571 -1575.10458085222 -0.000014177887 -1575.10458282929 -0.000001977075 -1575.10458300311 -0.000000173822 -1575.10458302948 -0.000000026369 -1575.10458303089 -0.000000001411 -1575.10458303108 -0.000000000188 -1575.10458303107 0.000000000016 -1575.10458303 12 1.569238216924e+03 -8.650860876096e+03 3.029405633310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321337645 LenY= 11319705639 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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3.47600 3.49277 3.50038 3.51550 3.51750 3.52064 3.52392 3.53676 3.54043 3.55354 3.56070 3.57360 3.57507 3.57783 3.58425 3.58586 3.59869 3.60372 3.60903 3.61865 3.62482 3.62817 3.63940 3.64097 3.65420 3.65956 3.66574 3.67213 3.67353 3.67992 3.68823 3.69678 3.70151 3.71262 3.72036 3.72494 3.72961 3.73546 3.73690 3.75734 3.76954 3.78132 3.79105 3.79605 3.80474 3.81188 3.83506 3.83833 3.84989 3.86208 3.86399 3.87592 3.89042 3.90022 3.91383 3.92286 3.93935 3.95067 3.95289 3.95555 3.96813 3.99040 3.99614 3.99874 4.01987 4.03688 4.04297 4.05830 4.08102 4.09809 4.10624 4.11114 4.13004 4.13720 4.14685 4.16225 4.17106 4.17837 4.19130 4.19691 4.21538 4.21704 4.22402 4.22923 4.23763 4.24258 4.25338 4.25854 4.26296 4.27406 4.28078 4.28570 4.28740 4.29422 4.30758 4.31442 4.31933 4.32674 4.34293 4.34460 4.35298 4.36187 4.36590 4.37704 4.38270 4.38762 4.39174 4.40001 4.41389 4.42440 4.43871 4.44550 4.45099 4.45796 4.46825 4.47554 4.48254 4.49589 4.50114 4.51527 4.51861 4.52450 4.52856 4.52967 4.54304 4.57128 4.57768 4.58594 4.59112 4.59483 4.60856 4.61578 4.62826 4.65098 4.66590 4.67866 4.69265 4.70370 4.71441 4.72753 4.73323 4.73844 4.76943 4.77988 4.78473 4.80323 4.81016 4.82747 4.85378 4.85666 4.92094 4.92857 4.93409 4.95722 4.97221 4.98069 4.99449 5.02027 5.03057 5.04010 5.04764 5.05649 5.07561 5.09397 5.09863 5.11064 5.11395 5.12582 5.13455 5.14586 5.16099 5.17780 5.19234 5.20191 5.20774 5.22867 5.25219 5.25752 5.27194 5.28289 5.29875 5.31424 5.33053 5.36188 5.38265 5.38528 5.40142 5.41357 5.42035 5.44044 5.47220 5.48495 5.49298 5.54792 5.56077 5.58034 5.59343 5.62347 5.63659 5.64147 5.65718 5.66799 5.67166 5.69456 5.71633 5.72885 5.74645 5.76448 5.76675 5.76995 5.77367 5.78373 5.79279 5.82908 5.83949 5.86367 5.88331 5.89675 5.90314 5.93241 5.95078 5.96841 5.97633 6.00432 6.00807 6.05379 6.07553 6.12918 6.13848 6.18855 6.19438 6.23503 6.29808 6.33183 6.35009 6.37599 6.46610 6.52253 6.58076 6.59816 6.71253 6.85809 6.94732 6.96477 7.05834 7.07828 7.08371 7.12031 7.12139 7.14088 7.16036 7.17669 7.21688 7.22903 7.24023 7.26209 7.27356 7.29318 7.30452 7.31442 7.32656 7.32919 7.35059 7.35476 7.36408 7.36885 7.37459 7.39496 7.40637 7.41793 7.41983 7.43026 7.43755 7.44024 7.44843 7.45885 7.49594 7.53962 7.54554 7.56759 7.58536 7.61658 7.63159 7.65097 7.66840 7.68768 7.69604 7.79831 7.84841 7.85280 7.86213 7.89516 7.89923 7.93214 7.93915 7.94056 7.95356 7.96667 7.97091 8.00120 8.04278 8.05204 8.05752 8.07722 8.12367 8.14052 8.18328 8.21275 8.27708 8.28733 8.30965 8.32682 8.35031 8.38560 8.42632 8.48187 8.49263 8.59861 8.61855 8.67742 9.20086 9.36882 10.31590 10.32621 10.38503 10.43720 10.48573 10.51716 10.58510 10.63217 10.67985 10.72091 10.72805 10.76109 10.95048 10.98813 11.10676 11.15640 11.28213 11.46011 11.51218 11.71638 14.35315 14.37383 14.39245 14.41151 14.41877 14.42387 14.43142 14.44872 14.45876 14.46225 14.47565 14.48318 14.50134 14.52076 14.53936 14.67093 14.68235 14.69926 14.77416 14.79679 14.87188 14.95434 15.08561 15.10035 15.22948 17.87704 17.97430 18.29563 23.97938 24.29384 24.37801 24.43946 24.61395 24.92353 24.95231 25.12165 25.16453 25.17402 25.21715 25.35170 25.38552 25.56338 25.77479 35.96656 36.14764 36.31304 36.37367 50.09242 50.19081 50.23329 50.47656 50.49551 190.22944 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 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.019267 -0.619881 -0.597308 -0.575195 -0.822868 -0.708655 -0.598181 -1.000127 -1.082307 -1.067276 0.196966 0.553562 -0.212412 -0.447169 -0.145138 -0.336925 1.399128 0.673076 1.314104 0.688503 0.788662 -0.781556 -0.274918 -0.347801 -0.057664 0.175306 0.161575 0.161972 0.161966 0.271871 0.141210 0.146406 0.171862 0.170859 0.146856 0.185220 0.202942 0.161577 0.180837 0.178405 0.423248 -0.00000 4.2344 7.4168 6.4527 10.7040 -106.7107 -144.2892 -156.9765 2.9759 -19.2228 -5.0986 29.2815 -8.2971 -20.9844 2.9759 -19.2228 -5.0986 91.1829 133.9654 34.1744 -3.2709 15.7925 86.6441 -0.4653 19.2802 9.8727 3.4487 -6897.8273 -2605.6442 -1415.6232 277.7441 -112.4678 -121.7586 -28.8862 -105.2357 -6.4218 -1704.0020 -1472.0005 -725.5065 -55.9811 -62.8647 -32.0449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-09T00:00:00.000 0 Single Point sulfometuron-methyl CONF187 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1575.104583 RMSD=6.322e-09 Dipole=1.9223086,-2.2756532,-2.9767691 Quadrupole=21.9332937,-5.7676788,-16.165615,-2.2005878,14.4206381,-0.763487 PG=C01[X(C15H16N4O5S1)] 0 -1.5621787288 0.3921309624 1.5683768729 0 -2.1222068976 1.4139036523 2.4477400572 0 -1.401012026 -0.9750755797 2.0674657606 0 -1.9676961862 -3.0121583215 -0.8410148828 0 -0.5246174697 2.9483826006 0.3479214693 0 -0.2334425342 -1.5898313974 -0.6464136519 0 -0.0056495109 0.8472424956 1.1258993195 0 1.574554892 2.1563050068 0.0099215143 0 3.7378877415 1.6926913761 -0.6102176754 0 2.4297621707 0.0236254277 0.4745124447 0 -2.540642692 0.3560130962 0.0560274699 0 -2.4575441793 -0.7187943674 -0.8443110927 0 -3.4517364831 1.3900284311 -0.1336367105 0 -3.3279074972 -0.7374029509 -1.9348388947 0 -4.2930244157 1.3659089591 -1.2445563943 0 -4.2337535222 0.302304017 -2.1390484021 0 0.2823882195 2.0399288037 0.4878496755 0 -1.4239274685 -1.7991465244 -0.7460838742 0 2.6243263243 1.2378325105 -0.0347546229 0 4.7641514887 0.8309807367 -0.6881371284 0 3.4472192505 -0.8505595852 0.391124686 0 4.6516644152 -0.4710282176 -0.1935728764 0 6.0204455438 1.3339140385 -1.3301487864 0 3.2030678233 -2.2176037719 0.9477566311 0 -1.0458055285 -4.1327345765 -0.8151217421 0 -3.508048735 2.1984882265 0.5824993709 0 -3.2796942225 -1.5645452255 -2.6323442628 0 -4.9975260457 2.1746543663 -1.397482026 0 -4.8936583887 0.2752920988 -2.9982991968 0 1.7704229337 3.0543593947 -0.4170934385 0 5.4783494407 -1.1654193905 -0.263099893 0 6.8000044472 0.5713511295 -1.3436390178 0 5.8134321103 1.6491676202 -2.3573764539 0 6.3898143734 2.2109426382 -0.7901815304 0 4.082884222 -2.854368772 0.8500464715 0 2.9276740489 -2.146929578 2.0043565525 0 2.3619636136 -2.6833629008 0.4253256916 0 -1.6704357518 -5.0180398275 -0.9097120584 0 -0.503081554 -4.1439107945 0.1309034975 0 -0.346909494 -4.0622510835 -1.6497256384 0 0.6956626395 0.0898559287 1.0250016561